# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_velc1
_database_code_depnum_ccdc_archive 'CCDC 2095436'
loop_
_audit_author_name
_audit_author_address
'Bernhard Weibert'
;Universitaet Konstanz
Germany
;
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-06-17
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 Fe2 O2'
_chemical_formula_sum            'C28 H26 Fe2 O2'
_chemical_formula_weight         506.19
_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'
O O 0.0106 0.0060 '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                   9.2870(9)
_cell_length_b                   10.1320(11)
_cell_length_c                   12.9067(16)
_cell_angle_alpha                112.121(9)
_cell_angle_beta                 96.839(9)
_cell_angle_gamma                101.771(8)
_cell_volume                     1075.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4655
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.8322
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             524
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 0 -1 0.1180
-7 -1 2 0.0310
-4 0 1 0.0200
-1 8 -4 0.2380
2 -6 3 0.2450
1 0 4 0.1360
-2 -1 -8 0.1050

_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15773
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.735
_diffrn_reflns_theta_min         2.209
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
 360 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4206
_reflns_number_total             4548
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.038
_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)+(0.0423P)²+0.3807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C24(H24), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.16713(3) 1.06040(2) 0.16760(2) 0.01802(8) Uani 1 1 d . . . . .
Fe2 Fe 0.18096(2) 0.72590(2) 0.29643(2) 0.01680(8) Uani 1 1 d . . . . .
O1 O -0.07633(14) 0.92851(12) 0.37947(9) 0.0194(2) Uani 1 1 d . . . . .
H1 H -0.008(3) 0.917(2) 0.4021(19) 0.023 Uiso 1 1 d R . . . .
O2 O -0.53851(14) 0.30396(13) 0.26469(10) 0.0242(3) Uani 1 1 d . . . . .
C1 C -0.13197(18) 0.81103(17) 0.26623(12) 0.0172(3) Uani 1 1 d . . . . .
C2 C -0.21666(17) 0.87061(17) 0.19379(13) 0.0174(3) Uani 1 1 d . . . . .
C3 C -0.32450(18) 0.95139(18) 0.22675(14) 0.0199(3) Uani 1 1 d . . . . .
H3 H -0.346460 0.987793 0.300787 0.024 Uiso 1 1 calc R . . . .
C4 C -0.39401(19) 0.96827(19) 0.12928(14) 0.0230(3) Uani 1 1 d . . . . .
H4 H -0.469483 1.018543 0.127350 0.028 Uiso 1 1 calc R . . . .
C5 C -0.3301(2) 0.89633(18) 0.03540(14) 0.0228(3) Uani 1 1 d . . . . .
H5 H -0.355752 0.889812 -0.040178 0.027 Uiso 1 1 calc R . . . .
C6 C -0.22090(19) 0.83595(17) 0.07514(13) 0.0196(3) Uani 1 1 d . . . . .
H6 H -0.161152 0.781928 0.030449 0.024 Uiso 1 1 calc R . . . .
C7 C 0.0300(2) 1.20226(18) 0.27694(14) 0.0238(3) Uani 1 1 d . . . . .
H7 H 0.087622 1.187988 0.335821 0.029 Uiso 1 1 calc R . . . .
C8 C 0.0467(2) 1.15658(18) 0.16143(14) 0.0234(3) Uani 1 1 d . . . . .
H8 H 0.117593 1.106469 0.129673 0.028 Uiso 1 1 calc R . . . .
C9 C -0.0612(2) 1.19915(19) 0.10184(15) 0.0245(3) Uani 1 1 d . . . . .
H9 H -0.075006 1.182395 0.023336 0.029 Uiso 1 1 calc R . . . .
C10 C -0.1452(2) 1.27136(18) 0.18047(15) 0.0249(3) Uani 1 1 d . . . . .
H10 H -0.224710 1.311131 0.163771 0.030 Uiso 1 1 calc R . . . .
C11 C -0.0883(2) 1.27300(18) 0.28866(14) 0.0245(3) Uani 1 1 d . . . . .
H11 H -0.123316 1.314275 0.356881 0.029 Uiso 1 1 calc R . . . .
C12 C -0.00210(18) 0.76305(17) 0.21681(12) 0.0172(3) Uani 1 1 d . . . . .
C13 C 0.00616(19) 0.61495(18) 0.15608(13) 0.0200(3) Uani 1 1 d . . . . .
H13 H -0.069348 0.527190 0.140899 0.024 Uiso 1 1 calc R . . . .
C14 C 0.1467(2) 0.6217(2) 0.12239(13) 0.0244(3) Uani 1 1 d . . . . .
H14 H 0.181191 0.539155 0.080761 0.029 Uiso 1 1 calc R . . . .
C15 C 0.2270(2) 0.7729(2) 0.16149(14) 0.0247(3) Uani 1 1 d . . . . .
H15 H 0.324259 0.809065 0.150726 0.030 Uiso 1 1 calc R . . . .
C16 C 0.13550(19) 0.86065(19) 0.21984(14) 0.0213(3) Uani 1 1 d . . . . .
H16 H 0.161325 0.965710 0.254701 0.026 Uiso 1 1 calc R . . . .
C17 C 0.18631(19) 0.78420(18) 0.46827(13) 0.0201(3) Uani 1 1 d . . . . .
H17 H 0.123113 0.834667 0.511476 0.024 Uiso 1 1 calc R . . . .
C18 C 0.15717(19) 0.62771(18) 0.40889(13) 0.0209(3) Uani 1 1 d . . . . .
H18 H 0.070934 0.555603 0.405096 0.025 Uiso 1 1 calc R . . . .
C19 C 0.2802(2) 0.59889(19) 0.35639(14) 0.0241(3) Uani 1 1 d . . . . .
H19 H 0.290329 0.503842 0.311411 0.029 Uiso 1 1 calc R . . . .
C20 C 0.38551(19) 0.7365(2) 0.38262(14) 0.0246(3) Uani 1 1 d . . . . .
H20 H 0.478243 0.749593 0.358668 0.029 Uiso 1 1 calc R . . . .
C21 C 0.32662(19) 0.85150(19) 0.45148(13) 0.0226(3) Uani 1 1 d . . . . .
H21 H 0.372992 0.954770 0.480892 0.027 Uiso 1 1 calc R . . . .
C22 C -0.24319(18) 0.67899(17) 0.27060(13) 0.0174(3) Uani 1 1 d . . . . .
C23 C -0.22894(18) 0.64765(18) 0.36687(13) 0.0188(3) Uani 1 1 d . . . . .
H23 H -0.152183 0.712071 0.432563 0.023 Uiso 1 1 calc R . . . .
C24 C -0.32516(19) 0.52338(18) 0.36908(13) 0.0194(3) Uani 1 1 d . . . . .
H24 H -0.313189 0.503385 0.435376 0.023 Uiso 1 1 calc R . . . .
C25 C -0.43813(18) 0.42965(18) 0.27370(14) 0.0199(3) Uani 1 1 d . . . . .
C26 C -0.45600(19) 0.46076(18) 0.17721(14) 0.0221(3) Uani 1 1 d . . . . .
H26 H -0.534501 0.397813 0.112306 0.027 Uiso 1 1 calc R . . . .
C27 C -0.35911(19) 0.58353(18) 0.17628(13) 0.0214(3) Uani 1 1 d . . . . .
H27 H -0.371693 0.603400 0.109953 0.026 Uiso 1 1 calc R . . . .
C28 C -0.5182(2) 0.2635(2) 0.35915(15) 0.0273(4) Uani 1 1 d . . . . .
H28A H -0.529815 0.341900 0.428095 0.033 Uiso 1 1 calc GR . . . .
H28B H -0.417067 0.249900 0.371914 0.033 Uiso 1 1 calc GR . . . .
H28C H -0.593657 0.170858 0.342209 0.033 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 2.0467(15) . ?
Fe1 C3 2.0447(16) . ?
Fe1 C4 2.0389(18) . ?
Fe1 C5 2.0463(17) . ?
Fe1 C6 2.0484(16) . ?
Fe1 C7 2.0474(17) . ?
Fe1 C8 2.0513(18) . ?
Fe1 C9 2.0487(17) . ?
Fe1 C10 2.0457(17) . ?
Fe1 C11 2.0413(17) . ?
Fe2 C12 2.0553(15) . ?
Fe2 C13 2.0498(16) . ?
Fe2 C14 2.0417(16) . ?
Fe2 C15 2.0400(16) . ?
Fe2 C16 2.0425(16) . ?
Fe2 C17 2.0605(15) . ?
Fe2 C18 2.0541(16) . ?
Fe2 C19 2.0415(17) . ?
Fe2 C20 2.0447(17) . ?
Fe2 C21 2.0467(16) . ?
O1 H1 0.72(2) . ?
O1 C1 1.4418(18) . ?
O2 C25 1.372(2) . ?
O2 C28 1.430(2) . ?
C1 C2 1.517(2) . ?
C1 C12 1.512(2) . ?
C1 C22 1.538(2) . ?
C2 C3 1.424(2) . ?
C2 C6 1.430(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.429(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.426(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.425(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.423(2) . ?
C7 C11 1.422(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.423(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.427(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.426(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.431(2) . ?
C12 C16 1.434(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.421(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.421(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.427(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.427(2) . ?
C17 C21 1.423(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.421(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.423(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.429(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(2) . ?
C22 C27 1.397(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(2) . ?
C25 C26 1.395(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C6 40.88(6) . . ?
C2 Fe1 C7 110.00(7) . . ?
C2 Fe1 C8 121.76(7) . . ?
C2 Fe1 C9 155.13(7) . . ?
C3 Fe1 C2 40.73(6) . . ?
C3 Fe1 C5 68.73(7) . . ?
C3 Fe1 C6 68.50(6) . . ?
C3 Fe1 C7 119.97(7) . . ?
C3 Fe1 C8 155.27(7) . . ?
C3 Fe1 C9 162.34(7) . . ?
C3 Fe1 C10 124.73(7) . . ?
C4 Fe1 C2 68.92(6) . . ?
C4 Fe1 C3 40.97(6) . . ?
C4 Fe1 C5 40.87(7) . . ?
C4 Fe1 C6 68.65(7) . . ?
C4 Fe1 C7 152.55(7) . . ?
C4 Fe1 C8 163.39(7) . . ?
C4 Fe1 C9 124.48(7) . . ?
C4 Fe1 C10 104.41(7) . . ?
C4 Fe1 C11 116.79(7) . . ?
C5 Fe1 C2 68.87(6) . . ?
C5 Fe1 C6 40.74(7) . . ?
C5 Fe1 C7 166.27(7) . . ?
C5 Fe1 C8 127.41(7) . . ?
C5 Fe1 C9 106.50(7) . . ?
C6 Fe1 C8 110.11(7) . . ?
C6 Fe1 C9 119.74(7) . . ?
C7 Fe1 C6 129.59(7) . . ?
C7 Fe1 C8 40.64(7) . . ?
C7 Fe1 C9 68.44(7) . . ?
C9 Fe1 C8 40.63(7) . . ?
C10 Fe1 C2 163.67(7) . . ?
C10 Fe1 C5 116.49(7) . . ?
C10 Fe1 C6 152.21(7) . . ?
C10 Fe1 C7 68.65(7) . . ?
C10 Fe1 C8 68.57(7) . . ?
C10 Fe1 C9 40.79(7) . . ?
C11 Fe1 C2 127.58(6) . . ?
C11 Fe1 C3 106.90(7) . . ?
C11 Fe1 C5 150.89(7) . . ?
C11 Fe1 C6 166.55(7) . . ?
C11 Fe1 C7 40.70(7) . . ?
C11 Fe1 C8 68.43(7) . . ?
C11 Fe1 C9 68.50(7) . . ?
C11 Fe1 C10 40.84(7) . . ?
C12 Fe2 C17 111.78(6) . . ?
C13 Fe2 C12 40.80(6) . . ?
C13 Fe2 C17 131.06(7) . . ?
C13 Fe2 C18 108.90(7) . . ?
C14 Fe2 C12 68.67(7) . . ?
C14 Fe2 C13 40.64(7) . . ?
C14 Fe2 C16 68.58(7) . . ?
C14 Fe2 C17 166.70(7) . . ?
C14 Fe2 C18 126.95(7) . . ?
C14 Fe2 C20 114.28(7) . . ?
C14 Fe2 C21 149.09(7) . . ?
C15 Fe2 C12 68.97(7) . . ?
C15 Fe2 C13 68.62(7) . . ?
C15 Fe2 C14 40.74(7) . . ?
C15 Fe2 C16 40.92(7) . . ?
C15 Fe2 C17 152.53(7) . . ?
C15 Fe2 C18 163.61(7) . . ?
C15 Fe2 C19 124.76(7) . . ?
C15 Fe2 C20 104.70(7) . . ?
C15 Fe2 C21 116.89(7) . . ?
C16 Fe2 C12 40.96(6) . . ?
C16 Fe2 C13 68.60(7) . . ?
C16 Fe2 C17 121.09(7) . . ?
C16 Fe2 C18 154.72(7) . . ?
C16 Fe2 C20 127.23(7) . . ?
C16 Fe2 C21 109.19(7) . . ?
C18 Fe2 C12 120.50(7) . . ?
C18 Fe2 C17 40.57(6) . . ?
C19 Fe2 C12 151.90(7) . . ?
C19 Fe2 C13 116.51(7) . . ?
C19 Fe2 C14 104.78(7) . . ?
C19 Fe2 C16 163.98(7) . . ?
C19 Fe2 C17 68.25(7) . . ?
C19 Fe2 C18 40.61(7) . . ?
C19 Fe2 C20 40.76(7) . . ?
C19 Fe2 C21 68.55(7) . . ?
C20 Fe2 C12 167.26(7) . . ?
C20 Fe2 C13 148.65(7) . . ?
C20 Fe2 C17 68.42(7) . . ?
C20 Fe2 C18 68.53(7) . . ?
C20 Fe2 C21 40.89(7) . . ?
C21 Fe2 C12 131.01(7) . . ?
C21 Fe2 C13 169.57(7) . . ?
C21 Fe2 C17 40.55(7) . . ?
C21 Fe2 C18 68.45(7) . . ?
C1 O1 H1 105.6(17) . . ?
C25 O2 C28 116.66(13) . . ?
O1 C1 C2 107.18(12) . . ?
O1 C1 C12 110.02(13) . . ?
O1 C1 C22 110.17(12) . . ?
C2 C1 C22 108.20(13) . . ?
C12 C1 C2 111.04(12) . . ?
C12 C1 C22 110.17(13) . . ?
C1 C2 Fe1 133.59(11) . . ?
C3 C2 Fe1 69.56(9) . . ?
C3 C2 C1 125.63(14) . . ?
C3 C2 C6 107.64(14) . . ?
C6 C2 Fe1 69.62(9) . . ?
C6 C2 C1 126.03(14) . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 69.71(9) . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.24(14) . . ?
C4 C3 Fe1 69.30(10) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4 126.0 . . ?
C3 C4 Fe1 69.73(10) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Fe1 69.85(10) . . ?
C5 C4 C3 107.95(15) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 126.5 . . ?
C4 C5 Fe1 69.29(10) . . ?
C4 C5 H5 126.1 . . ?
C6 C5 Fe1 69.71(9) . . ?
C6 C5 C4 107.85(14) . . ?
C6 C5 H5 126.1 . . ?
Fe1 C6 H6 126.7 . . ?
C2 C6 Fe1 69.50(9) . . ?
C2 C6 H6 125.8 . . ?
C5 C6 Fe1 69.55(9) . . ?
C5 C6 C2 108.31(14) . . ?
C5 C6 H6 125.8 . . ?
Fe1 C7 H7 126.3 . . ?
C8 C7 Fe1 69.82(10) . . ?
C8 C7 H7 126.0 . . ?
C11 C7 Fe1 69.42(10) . . ?
C11 C7 H7 126.0 . . ?
C11 C7 C8 107.95(15) . . ?
Fe1 C8 H8 126.5 . . ?
C7 C8 Fe1 69.53(10) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Fe1 69.59(10) . . ?
C9 C8 C7 108.02(15) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 126.4 . . ?
C8 C9 Fe1 69.78(10) . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.14(15) . . ?
C10 C9 Fe1 69.49(9) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 126.2 . . ?
C9 C10 Fe1 69.72(9) . . ?
C9 C10 H10 126.2 . . ?
C11 C10 Fe1 69.42(9) . . ?
C11 C10 C9 107.60(16) . . ?
C11 C10 H10 126.2 . . ?
Fe1 C11 H11 126.1 . . ?
C7 C11 Fe1 69.88(9) . . ?
C7 C11 C10 108.29(15) . . ?
C7 C11 H11 125.9 . . ?
C10 C11 Fe1 69.75(10) . . ?
C10 C11 H11 125.9 . . ?
C1 C12 Fe2 128.11(10) . . ?
C13 C12 Fe2 69.39(9) . . ?
C13 C12 C1 127.37(14) . . ?
C13 C12 C16 107.23(14) . . ?
C16 C12 Fe2 69.04(9) . . ?
C16 C12 C1 125.38(14) . . ?
Fe2 C13 H13 126.5 . . ?
C12 C13 Fe2 69.81(9) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 Fe2 69.37(9) . . ?
C14 C13 C12 108.26(15) . . ?
C14 C13 H13 125.9 . . ?
Fe2 C14 H14 126.2 . . ?
C13 C14 Fe2 69.98(9) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 Fe2 69.56(9) . . ?
C15 C14 C13 108.43(15) . . ?
C15 C14 H14 125.8 . . ?
Fe2 C15 H15 126.1 . . ?
C14 C15 Fe2 69.70(9) . . ?
C14 C15 H15 126.1 . . ?
C14 C15 C16 107.79(15) . . ?
C16 C15 Fe2 69.63(9) . . ?
C16 C15 H15 126.1 . . ?
Fe2 C16 H16 126.3 . . ?
C12 C16 Fe2 70.00(9) . . ?
C12 C16 H16 125.9 . . ?
C15 C16 Fe2 69.44(9) . . ?
C15 C16 C12 108.28(15) . . ?
C15 C16 H16 125.9 . . ?
Fe2 C17 H17 126.9 . . ?
C18 C17 Fe2 69.47(9) . . ?
C18 C17 H17 126.0 . . ?
C21 C17 Fe2 69.20(9) . . ?
C21 C17 H17 126.0 . . ?
C21 C17 C18 108.05(15) . . ?
Fe2 C18 H18 126.3 . . ?
C17 C18 Fe2 69.95(9) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 Fe2 69.21(9) . . ?
C19 C18 C17 107.81(15) . . ?
C19 C18 H18 126.1 . . ?
Fe2 C19 H19 125.9 . . ?
C18 C19 Fe2 70.17(9) . . ?
C18 C19 H19 125.8 . . ?
C18 C19 C20 108.45(15) . . ?
C20 C19 Fe2 69.74(10) . . ?
C20 C19 H19 125.8 . . ?
Fe2 C20 H20 126.3 . . ?
C19 C20 Fe2 69.50(10) . . ?
C19 C20 H20 126.2 . . ?
C19 C20 C21 107.65(15) . . ?
C21 C20 Fe2 69.63(9) . . ?
C21 C20 H20 126.2 . . ?
Fe2 C21 H21 125.9 . . ?
C17 C21 Fe2 70.24(9) . . ?
C17 C21 C20 108.03(15) . . ?
C17 C21 H21 126.0 . . ?
C20 C21 Fe2 69.48(9) . . ?
C20 C21 H21 126.0 . . ?
C23 C22 C1 121.29(14) . . ?
C23 C22 C27 117.77(14) . . ?
C27 C22 C1 120.91(14) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.49(14) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.45(14) . . ?
C25 C24 H24 120.3 . . ?
O2 C25 C24 125.10(14) . . ?
O2 C25 C26 115.01(14) . . ?
C24 C25 C26 119.89(15) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.83(15) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.55(15) . . ?
C26 C27 H27 119.2 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
Fe1 C2 C3 C4 58.75(11) . . . . ?
Fe1 C2 C6 C5 -58.90(11) . . . . ?
Fe1 C3 C4 C5 59.62(12) . . . . ?
Fe1 C4 C5 C6 59.25(12) . . . . ?
Fe1 C5 C6 C2 58.86(11) . . . . ?
Fe1 C7 C8 C9 59.14(12) . . . . ?
Fe1 C7 C11 C10 -59.38(12) . . . . ?
Fe1 C8 C9 C10 59.10(12) . . . . ?
Fe1 C9 C10 C11 59.31(12) . . . . ?
Fe1 C10 C11 C7 59.47(12) . . . . ?
Fe2 C12 C13 C14 -58.89(11) . . . . ?
Fe2 C12 C16 C15 59.09(11) . . . . ?
Fe2 C13 C14 C15 -59.13(11) . . . . ?
Fe2 C14 C15 C16 -59.44(11) . . . . ?
Fe2 C15 C16 C12 -59.43(11) . . . . ?
Fe2 C17 C18 C19 59.07(11) . . . . ?
Fe2 C17 C21 C20 -59.43(11) . . . . ?
Fe2 C18 C19 C20 59.45(11) . . . . ?
Fe2 C19 C20 C21 59.40(11) . . . . ?
Fe2 C20 C21 C17 59.91(11) . . . . ?
O1 C1 C2 Fe1 48.51(19) . . . . ?
O1 C1 C2 C3 -46.6(2) . . . . ?
O1 C1 C2 C6 144.13(15) . . . . ?
O1 C1 C12 Fe2 44.11(18) . . . . ?
O1 C1 C12 C13 136.19(15) . . . . ?
O1 C1 C12 C16 -45.85(19) . . . . ?
O1 C1 C22 C23 -30.6(2) . . . . ?
O1 C1 C22 C27 151.52(15) . . . . ?
O2 C25 C26 C27 -178.88(16) . . . . ?
C1 C2 C3 Fe1 129.65(15) . . . . ?
C1 C2 C3 C4 -171.60(15) . . . . ?
C1 C2 C6 Fe1 -129.74(16) . . . . ?
C1 C2 C6 C5 171.37(15) . . . . ?
C1 C12 C13 Fe2 -122.86(15) . . . . ?
C1 C12 C13 C14 178.25(14) . . . . ?
C1 C12 C16 Fe2 122.59(14) . . . . ?
C1 C12 C16 C15 -178.32(14) . . . . ?
C1 C22 C23 C24 -176.71(14) . . . . ?
C1 C22 C27 C26 177.21(15) . . . . ?
C2 C1 C12 Fe2 162.60(11) . . . . ?
C2 C1 C12 C13 -105.32(17) . . . . ?
C2 C1 C12 C16 72.64(18) . . . . ?
C2 C1 C22 C23 -147.49(15) . . . . ?
C2 C1 C22 C27 34.65(19) . . . . ?
C2 C3 C4 Fe1 -59.01(11) . . . . ?
C2 C3 C4 C5 0.61(19) . . . . ?
C3 C2 C6 Fe1 59.40(11) . . . . ?
C3 C2 C6 C5 0.50(18) . . . . ?
C3 C4 C5 Fe1 -59.55(12) . . . . ?
C3 C4 C5 C6 -0.30(19) . . . . ?
C4 C5 C6 Fe1 -58.99(12) . . . . ?
C4 C5 C6 C2 -0.12(19) . . . . ?
C6 C2 C3 Fe1 -59.44(11) . . . . ?
C6 C2 C3 C4 -0.68(18) . . . . ?
C7 C8 C9 Fe1 -59.11(12) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C8 C7 C11 Fe1 59.41(11) . . . . ?
C8 C7 C11 C10 0.03(19) . . . . ?
C8 C9 C10 Fe1 -59.28(12) . . . . ?
C8 C9 C10 C11 0.0(2) . . . . ?
C9 C10 C11 Fe1 -59.50(12) . . . . ?
C9 C10 C11 C7 -0.03(19) . . . . ?
C11 C7 C8 Fe1 -59.15(12) . . . . ?
C11 C7 C8 C9 -0.01(19) . . . . ?
C12 C1 C2 Fe1 -71.68(18) . . . . ?
C12 C1 C2 C3 -166.78(14) . . . . ?
C12 C1 C2 C6 23.9(2) . . . . ?
C12 C1 C22 C23 90.95(17) . . . . ?
C12 C1 C22 C27 -86.91(18) . . . . ?
C12 C13 C14 Fe2 59.17(11) . . . . ?
C12 C13 C14 C15 0.04(18) . . . . ?
C13 C12 C16 Fe2 -59.11(10) . . . . ?
C13 C12 C16 C15 -0.02(17) . . . . ?
C13 C14 C15 Fe2 59.39(11) . . . . ?
C13 C14 C15 C16 -0.05(19) . . . . ?
C14 C15 C16 Fe2 59.48(11) . . . . ?
C14 C15 C16 C12 0.05(18) . . . . ?
C16 C12 C13 Fe2 58.88(10) . . . . ?
C16 C12 C13 C14 -0.01(17) . . . . ?
C17 C18 C19 Fe2 -59.54(11) . . . . ?
C17 C18 C19 C20 -0.09(18) . . . . ?
C18 C17 C21 Fe2 58.78(11) . . . . ?
C18 C17 C21 C20 -0.65(18) . . . . ?
C18 C19 C20 Fe2 -59.71(11) . . . . ?
C18 C19 C20 C21 -0.31(18) . . . . ?
C19 C20 C21 Fe2 -59.32(11) . . . . ?
C19 C20 C21 C17 0.59(18) . . . . ?
C21 C17 C18 Fe2 -58.62(11) . . . . ?
C21 C17 C18 C19 0.46(18) . . . . ?
C22 C1 C2 Fe1 167.30(12) . . . . ?
C22 C1 C2 C3 72.19(19) . . . . ?
C22 C1 C2 C6 -97.08(18) . . . . ?
C22 C1 C12 Fe2 -77.54(16) . . . . ?
C22 C1 C12 C13 14.5(2) . . . . ?
C22 C1 C12 C16 -167.50(14) . . . . ?
C22 C23 C24 C25 -0.5(2) . . . . ?
C23 C22 C27 C26 -0.7(3) . . . . ?
C23 C24 C25 O2 179.37(15) . . . . ?
C23 C24 C25 C26 -0.7(2) . . . . ?
C24 C25 C26 C27 1.2(3) . . . . ?
C25 C26 C27 C22 -0.5(3) . . . . ?
C27 C22 C23 C24 1.2(2) . . . . ?
C28 O2 C25 C24 -3.7(2) . . . . ?
C28 O2 C25 C26 176.36(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lc45
_database_code_depnum_ccdc_archive 'CCDC 2095444'
loop_
_audit_author_name
_audit_author_address
'Bernhard Weibert'
;Universitaet Konstanz
Germany
;
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-06-16
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 Fe2 O, 2(C24 H10.5 B F18 O)'
_chemical_formula_sum            'C76 H46 B2 F36 Fe2 O3'
_chemical_formula_weight         1824.45
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   12.8380(4)
_cell_length_b                   15.1737(5)
_cell_length_c                   23.1393(8)
_cell_angle_alpha                95.572(3)
_cell_angle_beta                 99.689(3)
_cell_angle_gamma                101.636(3)
_cell_volume                     4311.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37930
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      1.80
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.9427
_exptl_absorpt_correction_T_min  0.2308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41329
_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         26.850
_diffrn_reflns_theta_min         2.027
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
 478 frames, detector distance = 80 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10044
_reflns_number_total             18527
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0049(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         18527
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.032
_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)+(0.1028P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-C36 \\sim F6A-C36A
 with sigma of 0.02
 F1-C35 \\sim F1A-C35A
 with sigma of 0.02
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C29-C34 \\sim C29-C34A
 with sigma of 0.02
 C29-B1 \\sim C29-B1
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C31-C35 \\sim C31A-C35A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C33-C36 \\sim C33A-C36A
 with sigma of 0.02
 C35-F2 \\sim C35A-F2A
 with sigma of 0.02
 C35-F3 \\sim C35A-F3A
 with sigma of 0.02
 F5-C36 \\sim F5A-C36A
 with sigma of 0.02
 C36-F4 \\sim C36A-F4A
 with sigma of 0.02
 F6-C33 \\sim F6A-C33A
 with sigma of 0.04
 F6-F5 \\sim F6A-F5A
 with sigma of 0.04
 F6-F4 \\sim F6A-F4A
 with sigma of 0.04
 F1-C31 \\sim F1A-C31A
 with sigma of 0.04
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C29-C33 \\sim C29-C33A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C30-C35 \\sim C30A-C35A
 with sigma of 0.04
 C30-B1 \\sim C30A-B1
 with sigma of 0.04
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C34-B1 \\sim C34A-B1
 with sigma of 0.04
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-F2 \\sim C31A-F2A
 with sigma of 0.04
 C31-F3 \\sim C31A-F3A
 with sigma of 0.04
 C32-C35 \\sim C32A-C35A
 with sigma of 0.04
 C32-C36 \\sim C32A-C36A
 with sigma of 0.04
 C33-F5 \\sim C33A-F5A
 with sigma of 0.04
 C33-F4 \\sim C33A-F4A
 with sigma of 0.04
 F5-F4 \\sim F5A-F4A
 with sigma of 0.04
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F21-C59 \\sim F21A-C59
 with sigma of 0.02
 F20-C59 \\sim F20A-C59
 with sigma of 0.02
 F19-C59 \\sim F19A-C59
 with sigma of 0.02
 F22-C60 \\sim F22A-C60
 with sigma of 0.02
 F24-C60 \\sim F24A-C60
 with sigma of 0.02
 F23-C60 \\sim F23A-C60
 with sigma of 0.02
 F9-C52 \\sim F7A-C52
 with sigma of 0.02
 C52-F7 \\sim C52-F8A
 with sigma of 0.02
 C52-F8 \\sim C52-F9A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C29, C30, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1, F2, F3, C35
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4, F5, F6, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C30A, C31A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1A, F2A, F3A, C35A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4A, F5A, F6A, C36A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C59, F19, F20, F21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F22, F23, F24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F22A, F23A, F24A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, B1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C30A)=Sof(H30A)=
 Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=
 Sof(C36A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(3)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Fixed Uiso: H2B(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C38(H38), C40(H40),
 C42(H42), C46(H46), C48(H48), C50(H50), C30(H30), C32(H32), C34(H34),
 C30A(H30A), C32A(H32A), C34A(H34A), C54(H54), C56(H56), C58(H58), C62(H62),
 C64(H64), C66(H66), C70(H70), C72(H72), C74(H74)
5.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.46523(5) 1.08209(4) 0.67010(2) 0.04913(16) Uani 1 1 d . . . . .
Fe2 Fe 0.41031(4) 0.91929(4) 0.85135(2) 0.04725(15) Uani 1 1 d . . . . .
O3 O 0.6608(3) 0.65055(17) 0.64254(12) 0.0601(7) Uani 1 1 d . . . . .
C1 C 0.4764(3) 0.9242(2) 0.73753(15) 0.0465(8) Uani 1 1 d . . . . .
C2 C 0.5301(3) 1.0158(2) 0.73461(16) 0.0475(9) Uani 1 1 d . . . . .
C3 C 0.5100(3) 1.0994(3) 0.76020(16) 0.0498(9) Uani 1 1 d . . . . .
H3 H 0.463450 1.105058 0.787555 0.060 Uiso 1 1 calc R . . . .
C4 C 0.5712(4) 1.1715(3) 0.73773(17) 0.0572(10) Uani 1 1 d . . . . .
H4 H 0.573528 1.234187 0.747726 0.069 Uiso 1 1 calc R . . . .
C5 C 0.6283(3) 1.1351(3) 0.69804(17) 0.0540(10) Uani 1 1 d . . . . .
H5 H 0.675396 1.169132 0.676620 0.065 Uiso 1 1 calc R . . . .
C6 C 0.6042(3) 1.0405(3) 0.69532(16) 0.0497(9) Uani 1 1 d . . . . .
H6 H 0.631805 0.999465 0.671628 0.060 Uiso 1 1 calc R . . . .
C7 C 0.3059(4) 1.0862(3) 0.6455(2) 0.0660(12) Uani 1 1 d . . . . .
H7 H 0.255859 1.089886 0.671127 0.079 Uiso 1 1 calc R . . . .
C8 C 0.3730(4) 1.1603(3) 0.6292(2) 0.0732(13) Uani 1 1 d . . . . .
H8 H 0.377584 1.222518 0.642192 0.088 Uiso 1 1 calc R . . . .
C9 C 0.4325(4) 1.1263(4) 0.5900(2) 0.0762(14) Uani 1 1 d . . . . .
H9 H 0.483575 1.161816 0.571417 0.091 Uiso 1 1 calc R . . . .
C10 C 0.4035(4) 1.0299(4) 0.58291(19) 0.0747(13) Uani 1 1 d . . . . .
H10 H 0.431835 0.989488 0.559121 0.090 Uiso 1 1 calc R . . . .
C11 C 0.3241(4) 1.0051(3) 0.6180(2) 0.0686(12) Uani 1 1 d . . . . .
H11 H 0.289814 0.945038 0.622205 0.082 Uiso 1 1 calc R . . . .
C12 C 0.3808(3) 0.8984(3) 0.76119(17) 0.0521(9) Uani 1 1 d . . . . .
C13 C 0.3544(4) 0.8132(3) 0.78470(18) 0.0618(11) Uani 1 1 d . . . . .
H13 H 0.385805 0.762247 0.778709 0.074 Uiso 1 1 calc R . . . .
C14 C 0.2726(3) 0.8200(3) 0.81838(19) 0.0643(12) Uani 1 1 d . . . . .
H14 H 0.239481 0.774147 0.838856 0.077 Uiso 1 1 calc R . . . .
C15 C 0.2490(4) 0.9066(3) 0.81618(19) 0.0638(11) Uani 1 1 d . . . . .
H15 H 0.196916 0.928233 0.834896 0.077 Uiso 1 1 calc R . . . .
C16 C 0.3140(3) 0.9555(3) 0.78230(18) 0.0556(10) Uani 1 1 d . . . . .
H16 H 0.314246 1.015825 0.774493 0.067 Uiso 1 1 calc R . . . .
C17 C 0.4954(4) 1.0330(3) 0.90783(17) 0.0624(11) Uani 1 1 d . . . . .
H17 H 0.492984 1.093761 0.902155 0.075 Uiso 1 1 calc R . . . .
C18 C 0.5687(3) 0.9833(3) 0.88856(18) 0.0629(11) Uani 1 1 d . . . . .
H18 H 0.624834 1.005333 0.868161 0.075 Uiso 1 1 calc R . . . .
C19 C 0.5437(3) 0.8961(3) 0.90489(19) 0.0607(11) Uani 1 1 d . . . . .
H19 H 0.579277 0.848350 0.896973 0.073 Uiso 1 1 calc R . . . .
C20 C 0.4573(3) 0.8917(3) 0.93486(18) 0.0561(10) Uani 1 1 d . . . . .
H20 H 0.424595 0.840366 0.951137 0.067 Uiso 1 1 calc R . . . .
C21 C 0.4268(3) 0.9757(3) 0.93692(17) 0.0572(10) Uani 1 1 d . . . . .
H21 H 0.370265 0.991174 0.954708 0.069 Uiso 1 1 calc R . . . .
C22 C 0.5254(3) 0.8516(2) 0.71414(16) 0.0495(9) Uani 1 1 d . . . . .
C23 C 0.6371(3) 0.8576(3) 0.72909(17) 0.0545(10) Uani 1 1 d . . . . .
H23 H 0.681342 0.908923 0.754883 0.065 Uiso 1 1 calc R . . . .
C24 C 0.6845(4) 0.7912(3) 0.70745(17) 0.0584(10) Uani 1 1 d . . . . .
H24 H 0.759990 0.795189 0.719273 0.070 Uiso 1 1 calc R . . . .
C25 C 0.6201(4) 0.7184(3) 0.66813(17) 0.0556(10) Uani 1 1 d . . . . .
C26 C 0.5093(4) 0.7095(3) 0.65314(18) 0.0583(11) Uani 1 1 d . . . . .
H26 H 0.465615 0.657965 0.627299 0.070 Uiso 1 1 calc R . . . .
C27 C 0.4624(3) 0.7759(3) 0.67596(17) 0.0528(10) Uani 1 1 d . . . . .
H27 H 0.386282 0.769987 0.665503 0.063 Uiso 1 1 calc R . . . .
C28 C 0.7774(4) 0.6602(3) 0.6575(2) 0.0717(13) Uani 1 1 d . . . . .
H28A H 0.813799 0.715915 0.644573 0.108 Uiso 1 1 calc GR . . . .
H28B H 0.797319 0.607761 0.637629 0.108 Uiso 1 1 calc GR . . . .
H28C H 0.799690 0.663338 0.700438 0.108 Uiso 1 1 calc GR . . . .
F10 F 0.7320(2) 1.00126(15) 0.54632(11) 0.0666(6) Uani 1 1 d . . . . .
F11 F 0.7653(2) 0.93289(18) 0.62095(10) 0.0724(7) Uani 1 1 d . . . . .
F12 F 0.60741(19) 0.89919(16) 0.56624(12) 0.0708(7) Uani 1 1 d . . . . .
F13 F 1.07830(17) 0.57833(17) 0.57619(10) 0.0629(6) Uani 1 1 d . . . . .
F14 F 1.00720(18) 0.56076(17) 0.65263(9) 0.0643(6) Uani 1 1 d . . . . .
F15 F 1.06578(18) 0.45219(17) 0.61254(11) 0.0676(6) Uani 1 1 d . . . . .
F16 F 0.5949(2) 0.24314(17) 0.49897(16) 0.0908(9) Uani 1 1 d . . . . .
F17 F 0.7275(3) 0.21815(19) 0.46314(17) 0.1090(11) Uani 1 1 d . . . . .
F18 F 0.7324(2) 0.21682(19) 0.55436(15) 0.0957(9) Uani 1 1 d . . . . .
O1 O 0.5703(2) 0.57049(18) 0.51602(13) 0.0475(6) Uani 1 1 d . . . . .
H1A H 0.590(4) 0.585(4) 0.554(3) 0.10(2) Uiso 1 1 d . . . . .
H1B H 0.500000 0.500000 0.500000 0.26(7) Uiso 1 2 d S T P . .
C29 C 0.6098(3) 0.5560(2) 0.41276(17) 0.0451(7) Uani 1 1 d D U . . .
C37 C 0.7418(3) 0.5147(2) 0.50478(15) 0.0416(8) Uani 1 1 d . . . . .
C38 C 0.6973(3) 0.4216(3) 0.49731(17) 0.0476(9) Uani 1 1 d . . . . .
H38 H 0.625734 0.399623 0.475146 0.057 Uiso 1 1 calc R . . . .
C39 C 0.7530(3) 0.3595(2) 0.52091(17) 0.0469(9) Uani 1 1 d . . . . .
C40 C 0.8578(3) 0.3899(3) 0.55404(17) 0.0473(9) Uani 1 1 d . . . . .
H40 H 0.896810 0.348369 0.570571 0.057 Uiso 1 1 calc R . . . .
C41 C 0.9033(3) 0.4814(3) 0.56214(15) 0.0440(8) Uani 1 1 d . . . . .
C42 C 0.8477(3) 0.5427(3) 0.53711(15) 0.0448(8) Uani 1 1 d . . . . .
H42 H 0.882685 0.605097 0.542198 0.054 Uiso 1 1 calc R . . . .
C43 C 0.7014(3) 0.2609(3) 0.5102(2) 0.0638(12) Uani 1 1 d . . . . .
C44 C 1.0126(3) 0.5171(3) 0.59999(16) 0.0509(9) Uani 1 1 d . . . . .
C45 C 0.7268(3) 0.6887(2) 0.49137(16) 0.0429(8) Uani 1 1 d . . . . .
C46 C 0.6959(3) 0.7580(2) 0.52383(15) 0.0444(8) Uani 1 1 d . . . . .
H46 H 0.638051 0.742430 0.544365 0.053 Uiso 1 1 calc R . . . .
C47 C 0.7464(3) 0.8489(2) 0.52730(16) 0.0455(8) Uani 1 1 d . . . . .
C48 C 0.8331(3) 0.8745(3) 0.49905(16) 0.0480(9) Uani 1 1 d . . . . .
H48 H 0.869284 0.936402 0.502236 0.058 Uiso 1 1 calc R . . . .
C49 C 0.8652(3) 0.8071(2) 0.46618(16) 0.0453(8) Uani 1 1 d . . . . .
C50 C 0.8136(3) 0.7172(3) 0.46262(16) 0.0467(8) Uani 1 1 d . . . . .
H50 H 0.837735 0.672532 0.439830 0.056 Uiso 1 1 calc R . . . .
C51 C 0.7129(3) 0.9198(3) 0.56411(17) 0.0516(9) Uani 1 1 d . . . . .
C52 C 0.9551(4) 0.8319(3) 0.4332(2) 0.0655(12) Uani 1 1 d D . . . .
B1 B 0.6661(3) 0.5825(3) 0.48149(19) 0.0440(9) Uani 1 1 d D U . . .
F1 F 0.7364(11) 0.4093(9) 0.2887(4) 0.076(3) Uani 0.483(8) 1 d D U . A 1
F2 F 0.5993(8) 0.4103(5) 0.2223(4) 0.099(3) Uani 0.483(8) 1 d D U . A 1
F3 F 0.7296(11) 0.5274(7) 0.2443(5) 0.108(3) Uani 0.483(8) 1 d D U . A 1
F4 F 0.3027(4) 0.5067(7) 0.2549(3) 0.092(2) Uani 0.483(8) 1 d D U . A 1
F5 F 0.3539(5) 0.6449(6) 0.2926(5) 0.093(3) Uani 0.483(8) 1 d D U . A 1
F6 F 0.2776(15) 0.5462(14) 0.3400(9) 0.068(3) Uani 0.483(8) 1 d D U . A 1
F7 F 1.0279(7) 0.7901(6) 0.4408(6) 0.092(4) Uani 0.560(15) 1 d D . . B 1
F8 F 0.9105(5) 0.8143(7) 0.3715(2) 0.081(3) Uani 0.560(15) 1 d D . . B 1
F9 F 0.9988(8) 0.9183(5) 0.4379(5) 0.069(3) Uani 0.560(15) 1 d D . . B 1
C30 C 0.6583(14) 0.5108(17) 0.3719(5) 0.040(4) Uani 0.483(8) 1 d D U . A 1
H30 H 0.722676 0.491154 0.385654 0.048 Uiso 0.483(8) 1 calc R . . A 1
C31 C 0.6133(12) 0.4945(12) 0.3119(5) 0.048(3) Uani 0.483(8) 1 d D U . A 1
C32 C 0.5126(11) 0.5094(9) 0.2881(6) 0.051(3) Uani 0.483(8) 1 d D U . A 1
H32 H 0.483624 0.497267 0.246789 0.061 Uiso 0.483(8) 1 calc R . . A 1
C33 C 0.4576(9) 0.5429(8) 0.3283(5) 0.047(3) Uani 0.483(8) 1 d D U . A 1
C34 C 0.5027(9) 0.5609(10) 0.3880(6) 0.041(3) Uani 0.483(8) 1 d D U . A 1
H34 H 0.458607 0.577856 0.414358 0.050 Uiso 0.483(8) 1 calc R . . A 1
C35 C 0.6709(10) 0.4605(9) 0.2659(5) 0.071(3) Uani 0.483(8) 1 d D U . A 1
C36 C 0.3507(7) 0.5619(8) 0.3056(4) 0.055(2) Uani 0.483(8) 1 d D U . A 1
F1A F 0.7160(12) 0.4063(8) 0.2807(6) 0.106(4) Uani 0.517(8) 1 d D U . A 2
F2A F 0.6328(7) 0.4639(10) 0.2119(3) 0.141(4) Uani 0.517(8) 1 d D U . A 2
F3A F 0.7752(6) 0.5397(6) 0.2668(4) 0.076(2) Uani 0.517(8) 1 d D U . A 2
F4A F 0.3216(5) 0.5891(6) 0.2624(3) 0.080(2) Uani 0.517(8) 1 d D U . A 2
F5A F 0.3560(4) 0.6790(3) 0.3442(3) 0.0677(17) Uani 0.517(8) 1 d D U . A 2
F6A F 0.2823(14) 0.5411(11) 0.3440(8) 0.059(3) Uani 0.517(8) 1 d D U . A 2
F7A F 1.0553(7) 0.8526(17) 0.4763(6) 0.150(6) Uani 0.440(15) 1 d D . . B 2
F8A F 0.9737(14) 0.7721(7) 0.3994(8) 0.125(9) Uani 0.440(15) 1 d D . . B 2
F9A F 0.9617(12) 0.9137(10) 0.4189(9) 0.113(6) Uani 0.440(15) 1 d D . . B 2
C30A C 0.6642(14) 0.5304(16) 0.3686(5) 0.039(4) Uani 0.517(8) 1 d D U . A 2
H30A H 0.735682 0.521515 0.379588 0.046 Uiso 0.517(8) 1 calc R . . A 2
C31A C 0.6154(11) 0.5175(11) 0.3083(5) 0.046(3) Uani 0.517(8) 1 d D U . A 2
C32A C 0.5139(9) 0.5381(8) 0.2916(5) 0.045(3) Uani 0.517(8) 1 d D U . A 2
H32A H 0.479472 0.528827 0.251087 0.054 Uiso 0.517(8) 1 calc R . . A 2
C33A C 0.4642(7) 0.5723(8) 0.3350(5) 0.043(2) Uani 0.517(8) 1 d D U . A 2
C34A C 0.5141(8) 0.5865(10) 0.3938(5) 0.039(3) Uani 0.517(8) 1 d D U . A 2
H34A H 0.483629 0.617318 0.422168 0.046 Uiso 0.517(8) 1 calc R . . A 2
C35A C 0.6806(9) 0.4811(8) 0.2672(5) 0.066(3) Uani 0.517(8) 1 d D U . A 2
C36A C 0.3544(8) 0.5953(8) 0.3214(4) 0.060(2) Uani 0.517(8) 1 d D U . A 2
F25 F 0.3368(3) 0.2751(3) -0.22344(18) 0.1266(14) Uani 1 1 d . . . . .
F26 F 0.2480(3) 0.1526(2) -0.20968(18) 0.1209(14) Uani 1 1 d . . . . .
F27 F 0.3545(2) 0.2369(3) -0.13774(14) 0.1089(12) Uani 1 1 d . . . . .
F28 F -0.16109(19) 0.3053(2) -0.24220(11) 0.0872(9) Uani 1 1 d . . . . .
F29 F -0.0554(3) 0.3784(3) -0.29009(15) 0.1225(13) Uani 1 1 d . . . . .
F30 F -0.0868(2) 0.2357(2) -0.29958(12) 0.0946(10) Uani 1 1 d . . . . .
F31 F 0.58718(18) 0.6624(2) -0.02950(11) 0.0799(8) Uani 1 1 d . . . . .
F32 F 0.46281(19) 0.66972(16) -0.10105(11) 0.0623(6) Uani 1 1 d . . . . .
F33 F 0.51137(19) 0.54541(16) -0.09310(11) 0.0654(6) Uani 1 1 d . . . . .
F34 F 0.25993(19) 0.6616(2) 0.14176(11) 0.0841(9) Uani 1 1 d . . . . .
F35 F 0.4158(2) 0.63233(19) 0.16421(10) 0.0789(8) Uani 1 1 d . . . . .
F36 F 0.4010(2) 0.75265(16) 0.12714(11) 0.0716(7) Uani 1 1 d . . . . .
O2 O 0.02699(19) 0.47936(18) -0.04704(11) 0.0415(6) Uani 1 1 d . . . . .
H2A H 0.040(4) 0.522(3) -0.065(2) 0.075(16) Uiso 1 1 d . . . . .
H2B H 0.000000 0.500000 0.000000 0.250 Uiso 1 2 d S T P . .
C53 C 0.0844(3) 0.3517(2) 0.00030(15) 0.0417(8) Uani 1 1 d . . . . .
C54 C 0.1538(3) 0.3322(3) 0.04790(16) 0.0481(9) Uani 1 1 d . . . . .
H54 H 0.227113 0.364953 0.057442 0.058 Uiso 1 1 calc R . . . .
C55 C 0.1180(3) 0.2655(3) 0.08190(18) 0.0548(10) Uani 1 1 d . . . . .
C56 C 0.0117(4) 0.2196(3) 0.0711(2) 0.0633(11) Uani 1 1 d . . . . .
H56 H -0.012830 0.175755 0.095277 0.076 Uiso 1 1 calc R . . . .
C57 C -0.0591(3) 0.2382(3) 0.02424(19) 0.0569(10) Uani 1 1 d . . . . .
C58 C -0.0225(3) 0.3027(3) -0.01038(17) 0.0486(9) Uani 1 1 d . . . . .
H58 H -0.072143 0.313965 -0.042667 0.058 Uiso 1 1 calc R . . . .
C59 C 0.1938(4) 0.2469(4) 0.1324(2) 0.0776(14) Uani 1 1 d D U . . .
C60 C -0.1773(4) 0.1904(4) 0.0114(2) 0.0755(14) Uani 1 1 d D . . . .
C61 C 0.2332(3) 0.4987(2) -0.01710(15) 0.0420(8) Uani 1 1 d . . . . .
C62 C 0.3162(3) 0.5228(2) -0.04874(15) 0.0422(8) Uani 1 1 d . . . . .
H62 H 0.309425 0.492126 -0.087428 0.051 Uiso 1 1 calc R . . . .
C63 C 0.4086(3) 0.5908(2) -0.02490(15) 0.0437(8) Uani 1 1 d . . . . .
C64 C 0.4210(3) 0.6376(2) 0.03102(16) 0.0441(8) Uani 1 1 d . . . . .
H64 H 0.483834 0.683842 0.047236 0.053 Uiso 1 1 calc R . . . .
C65 C 0.3389(3) 0.6153(2) 0.06296(15) 0.0432(8) Uani 1 1 d . . . . .
C66 C 0.2484(3) 0.5474(2) 0.03985(15) 0.0414(8) Uani 1 1 d . . . . .
H66 H 0.194505 0.532889 0.063066 0.050 Uiso 1 1 calc R . . . .
C67 C 0.4920(3) 0.6157(3) -0.06171(17) 0.0493(9) Uani 1 1 d . . . . .
C68 C 0.3526(3) 0.6649(3) 0.12307(17) 0.0509(9) Uani 1 1 d . . . . .
C69 C 0.1137(3) 0.3727(2) -0.10829(15) 0.0401(8) Uani 1 1 d . . . . .
C70 C 0.0277(3) 0.3646(2) -0.15546(15) 0.0434(8) Uani 1 1 d . . . . .
H70 H -0.029883 0.393280 -0.150067 0.052 Uiso 1 1 calc R . . . .
C71 C 0.0235(3) 0.3158(3) -0.21031(16) 0.0456(8) Uani 1 1 d . . . . .
C72 C 0.1065(3) 0.2749(3) -0.22019(17) 0.0493(9) Uani 1 1 d . . . . .
H72 H 0.104558 0.243003 -0.257920 0.059 Uiso 1 1 calc R . . . .
C73 C 0.1934(3) 0.2811(3) -0.17394(17) 0.0480(9) Uani 1 1 d . . . . .
C74 C 0.1960(3) 0.3287(2) -0.11875(16) 0.0443(8) Uani 1 1 d . . . . .
H74 H 0.255309 0.331287 -0.087442 0.053 Uiso 1 1 calc R . . . .
C75 C -0.0689(3) 0.3104(3) -0.25981(17) 0.0561(10) Uani 1 1 d . . . . .
C76 C 0.2814(4) 0.2373(3) -0.1847(2) 0.0691(13) Uani 1 1 d . . . . .
B2 B 0.1194(3) 0.4261(3) -0.04300(18) 0.0405(9) Uani 1 1 d . . . . .
F19 F 0.2975(13) 0.2594(18) 0.1229(10) 0.069(5) Uani 0.148(8) 1 d D U . C 1
F20 F 0.220(2) 0.3059(18) 0.1814(9) 0.091(5) Uani 0.148(8) 1 d D U . C 1
F21 F 0.178(2) 0.1705(14) 0.1542(12) 0.092(5) Uani 0.148(8) 1 d D U . C 1
F22 F -0.2415(6) 0.2429(5) 0.0181(6) 0.140(5) Uani 0.73(2) 1 d D U . D 1
F23 F -0.2003(10) 0.1401(13) -0.0395(5) 0.194(7) Uani 0.73(2) 1 d D U . D 1
F24 F -0.1986(6) 0.1333(7) 0.0512(6) 0.107(3) Uani 0.73(2) 1 d D U . D 1
F19A F 0.2369(6) 0.1784(5) 0.1162(2) 0.156(3) Uani 0.852(8) 1 d D . . C 2
F20A F 0.2708(5) 0.3151(4) 0.1570(3) 0.165(4) Uani 0.852(8) 1 d D . . C 2
F21A F 0.1445(3) 0.2157(4) 0.17469(17) 0.0952(16) Uani 0.852(8) 1 d D . . C 2
F22A F -0.2408(15) 0.2371(15) 0.0332(10) 0.110(10) Uani 0.27(2) 1 d D U . D 2
F23A F -0.2294(10) 0.1883(11) -0.0442(5) 0.055(5) Uani 0.27(2) 1 d D U . D 2
F24A F -0.1953(16) 0.1031(11) 0.0159(14) 0.100(7) Uani 0.27(2) 1 d D U . D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 2.036(4) . ?
Fe1 C3 2.044(4) . ?
Fe1 C4 2.066(4) . ?
Fe1 C5 2.052(4) . ?
Fe1 C6 2.024(4) . ?
Fe1 C7 2.044(5) . ?
Fe1 C8 2.028(5) . ?
Fe1 C9 2.038(5) . ?
Fe1 C10 2.055(4) . ?
Fe1 C11 2.058(5) . ?
Fe2 C12 2.038(4) . ?
Fe2 C13 2.041(4) . ?
Fe2 C14 2.056(4) . ?
Fe2 C15 2.056(5) . ?
Fe2 C16 2.040(4) . ?
Fe2 C17 2.049(4) . ?
Fe2 C18 2.066(4) . ?
Fe2 C19 2.051(4) . ?
Fe2 C20 2.035(4) . ?
Fe2 C21 2.038(4) . ?
O3 C25 1.374(4) . ?
O3 C28 1.452(6) . ?
C1 C2 1.435(5) . ?
C1 C12 1.426(5) . ?
C1 C22 1.476(5) . ?
C2 C3 1.436(5) . ?
C2 C6 1.443(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.397(7) . ?
C7 C11 1.411(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.421(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.423(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.452(6) . ?
C12 C16 1.443(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.423(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.419(6) . ?
C17 C21 1.409(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.407(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(6) . ?
C22 C27 1.393(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(6) . ?
C25 C26 1.383(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
F10 C51 1.330(5) . ?
F11 C51 1.349(5) . ?
F12 C51 1.337(4) . ?
F13 C44 1.348(4) . ?
F14 C44 1.349(4) . ?
F15 C44 1.334(4) . ?
F16 C43 1.313(5) . ?
F17 C43 1.339(5) . ?
F18 C43 1.325(5) . ?
O1 H1A 0.88(6) . ?
O1 H1B 1.232(3) . ?
O1 B1 1.566(4) . ?
C29 B1 1.608(6) . ?
C29 C30 1.414(10) . ?
C29 C34 1.417(9) . ?
C29 C30A 1.398(10) . ?
C29 C34A 1.415(9) . ?
C37 C38 1.395(5) . ?
C37 C42 1.396(5) . ?
C37 B1 1.621(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(5) . ?
C39 C40 1.395(5) . ?
C39 C43 1.487(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(5) . ?
C41 C42 1.394(5) . ?
C41 C44 1.490(5) . ?
C42 H42 0.9500 . ?
C45 C46 1.393(5) . ?
C45 C50 1.408(5) . ?
C45 B1 1.619(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(5) . ?
C47 C48 1.392(5) . ?
C47 C51 1.483(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(5) . ?
C49 C50 1.380(5) . ?
C49 C52 1.494(5) . ?
C50 H50 0.9500 . ?
C52 F7 1.230(7) . ?
C52 F8 1.423(7) . ?
C52 F9 1.304(9) . ?
C52 F7A 1.446(11) . ?
C52 F8A 1.227(8) . ?
C52 F9A 1.306(14) . ?
F1 C35 1.337(12) . ?
F2 C35 1.303(11) . ?
F3 C35 1.328(11) . ?
F4 C36 1.348(11) . ?
F5 C36 1.317(11) . ?
F6 C36 1.331(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(11) . ?
C31 C32 1.389(11) . ?
C31 C35 1.504(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(11) . ?
C33 C34 1.383(10) . ?
C33 C36 1.480(10) . ?
C34 H34 0.9500 . ?
F1A C35A 1.350(11) . ?
F2A C35A 1.299(10) . ?
F3A C35A 1.355(11) . ?
F4A C36A 1.346(11) . ?
F5A C36A 1.322(11) . ?
F6A C36A 1.322(11) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.408(10) . ?
C31A C32A 1.402(10) . ?
C31A C35A 1.504(10) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.391(10) . ?
C33A C34A 1.380(10) . ?
C33A C36A 1.509(10) . ?
C34A H34A 0.9500 . ?
F25 C76 1.337(6) . ?
F26 C76 1.311(5) . ?
F27 C76 1.312(5) . ?
F28 C75 1.305(4) . ?
F29 C75 1.303(5) . ?
F30 C75 1.344(5) . ?
F31 C67 1.339(4) . ?
F32 C67 1.340(4) . ?
F33 C67 1.321(4) . ?
F34 C68 1.326(4) . ?
F35 C68 1.343(5) . ?
F36 C68 1.337(4) . ?
O2 H2A 0.81(5) . ?
O2 H2B 1.228(2) . ?
O2 B2 1.559(4) . ?
C53 C54 1.391(5) . ?
C53 C58 1.391(5) . ?
C53 B2 1.627(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(5) . ?
C55 C56 1.370(6) . ?
C55 C59 1.478(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(6) . ?
C57 C58 1.384(5) . ?
C57 C60 1.510(6) . ?
C58 H58 0.9500 . ?
C59 F19 1.365(15) . ?
C59 F20 1.324(17) . ?
C59 F21 1.301(15) . ?
C59 F19A 1.324(7) . ?
C59 F20A 1.287(7) . ?
C59 F21A 1.326(6) . ?
C60 F22 1.273(8) . ?
C60 F23 1.293(8) . ?
C60 F24 1.349(8) . ?
C60 F22A 1.314(13) . ?
C60 F23A 1.340(12) . ?
C60 F24A 1.315(14) . ?
C61 C62 1.401(5) . ?
C61 C66 1.409(5) . ?
C61 B2 1.623(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.397(5) . ?
C63 C64 1.382(5) . ?
C63 C67 1.490(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.392(5) . ?
C65 C66 1.377(5) . ?
C65 C68 1.481(5) . ?
C66 H66 0.9500 . ?
C69 C70 1.392(5) . ?
C69 C74 1.401(5) . ?
C69 B2 1.626(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.393(5) . ?
C71 C72 1.377(5) . ?
C71 C75 1.487(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(5) . ?
C73 C74 1.397(5) . ?
C73 C76 1.465(5) . ?
C74 H74 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C3 41.23(14) . . ?
C2 Fe1 C4 68.40(15) . . ?
C2 Fe1 C5 68.68(16) . . ?
C2 Fe1 C7 127.13(17) . . ?
C2 Fe1 C9 160.12(18) . . ?
C2 Fe1 C10 126.74(18) . . ?
C2 Fe1 C11 112.85(17) . . ?
C3 Fe1 C4 40.12(15) . . ?
C3 Fe1 C5 67.84(15) . . ?
C3 Fe1 C7 110.58(17) . . ?
C3 Fe1 C10 164.7(2) . . ?
C3 Fe1 C11 128.33(18) . . ?
C5 Fe1 C4 39.92(15) . . ?
C5 Fe1 C10 120.39(18) . . ?
C5 Fe1 C11 158.68(17) . . ?
C6 Fe1 C2 41.66(14) . . ?
C6 Fe1 C3 68.95(15) . . ?
C6 Fe1 C4 67.73(16) . . ?
C6 Fe1 C5 40.15(15) . . ?
C6 Fe1 C7 163.65(18) . . ?
C6 Fe1 C8 154.84(19) . . ?
C6 Fe1 C9 120.66(18) . . ?
C6 Fe1 C10 108.24(17) . . ?
C6 Fe1 C11 126.45(17) . . ?
C7 Fe1 C4 123.18(17) . . ?
C7 Fe1 C5 155.93(18) . . ?
C7 Fe1 C10 67.62(18) . . ?
C7 Fe1 C11 40.22(18) . . ?
C8 Fe1 C2 159.47(18) . . ?
C8 Fe1 C3 120.89(18) . . ?
C8 Fe1 C4 103.97(19) . . ?
C8 Fe1 C5 118.44(19) . . ?
C8 Fe1 C7 40.12(19) . . ?
C8 Fe1 C9 40.39(19) . . ?
C8 Fe1 C10 68.3(2) . . ?
C8 Fe1 C11 68.1(2) . . ?
C9 Fe1 C3 154.1(2) . . ?
C9 Fe1 C4 117.6(2) . . ?
C9 Fe1 C5 103.14(19) . . ?
C9 Fe1 C7 67.32(19) . . ?
C9 Fe1 C10 40.6(2) . . ?
C9 Fe1 C11 68.0(2) . . ?
C10 Fe1 C4 154.1(2) . . ?
C10 Fe1 C11 40.47(19) . . ?
C11 Fe1 C4 161.40(18) . . ?
C12 Fe2 C13 41.70(16) . . ?
C12 Fe2 C14 68.85(16) . . ?
C12 Fe2 C15 68.24(17) . . ?
C12 Fe2 C16 41.43(15) . . ?
C12 Fe2 C17 129.00(16) . . ?
C12 Fe2 C18 113.48(16) . . ?
C12 Fe2 C19 124.92(16) . . ?
C12 Fe2 C21 162.78(17) . . ?
C13 Fe2 C14 40.65(16) . . ?
C13 Fe2 C15 68.17(19) . . ?
C13 Fe2 C17 166.65(17) . . ?
C13 Fe2 C18 128.74(18) . . ?
C13 Fe2 C19 108.57(19) . . ?
C14 Fe2 C15 40.08(18) . . ?
C14 Fe2 C18 161.8(2) . . ?
C15 Fe2 C18 158.09(19) . . ?
C16 Fe2 C13 69.42(18) . . ?
C16 Fe2 C14 68.00(18) . . ?
C16 Fe2 C15 39.80(16) . . ?
C16 Fe2 C17 109.84(18) . . ?
C16 Fe2 C18 126.51(18) . . ?
C16 Fe2 C19 161.60(16) . . ?
C17 Fe2 C14 152.36(17) . . ?
C17 Fe2 C15 120.37(19) . . ?
C17 Fe2 C18 40.34(17) . . ?
C17 Fe2 C19 67.66(19) . . ?
C19 Fe2 C14 123.15(19) . . ?
C19 Fe2 C15 157.83(17) . . ?
C19 Fe2 C18 39.79(17) . . ?
C20 Fe2 C12 156.78(17) . . ?
C20 Fe2 C13 118.37(17) . . ?
C20 Fe2 C14 103.44(18) . . ?
C20 Fe2 C15 120.66(17) . . ?
C20 Fe2 C16 157.62(16) . . ?
C20 Fe2 C17 67.65(17) . . ?
C20 Fe2 C18 67.02(17) . . ?
C20 Fe2 C19 40.01(15) . . ?
C20 Fe2 C21 40.41(16) . . ?
C21 Fe2 C13 151.61(17) . . ?
C21 Fe2 C14 116.00(17) . . ?
C21 Fe2 C15 104.18(17) . . ?
C21 Fe2 C16 123.07(17) . . ?
C21 Fe2 C17 40.33(16) . . ?
C21 Fe2 C18 67.54(16) . . ?
C21 Fe2 C19 67.73(17) . . ?
C25 O3 C28 116.3(3) . . ?
C2 C1 C22 116.6(3) . . ?
C12 C1 C2 125.3(3) . . ?
C12 C1 C22 118.1(3) . . ?
C1 C2 Fe1 118.4(3) . . ?
C1 C2 C3 129.0(3) . . ?
C1 C2 C6 124.1(3) . . ?
C3 C2 Fe1 69.7(2) . . ?
C3 C2 C6 106.1(3) . . ?
C6 C2 Fe1 68.7(2) . . ?
Fe1 C3 H3 125.8 . . ?
C2 C3 Fe1 69.1(2) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Fe1 70.8(2) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4 127.3 . . ?
C3 C4 Fe1 69.1(2) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 Fe1 69.5(2) . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 H4 125.7 . . ?
Fe1 C5 H5 126.5 . . ?
C4 C5 Fe1 70.6(2) . . ?
C4 C5 H5 125.7 . . ?
C6 C5 Fe1 68.8(2) . . ?
C6 C5 C4 108.7(3) . . ?
C6 C5 H5 125.7 . . ?
Fe1 C6 H6 125.1 . . ?
C2 C6 Fe1 69.6(2) . . ?
C2 C6 H6 125.8 . . ?
C5 C6 Fe1 71.0(2) . . ?
C5 C6 C2 108.4(3) . . ?
C5 C6 H6 125.8 . . ?
Fe1 C7 H7 126.4 . . ?
C8 C7 Fe1 69.3(3) . . ?
C8 C7 H7 125.4 . . ?
C8 C7 C11 109.2(4) . . ?
C11 C7 Fe1 70.4(3) . . ?
C11 C7 H7 125.4 . . ?
Fe1 C8 H8 124.8 . . ?
C7 C8 Fe1 70.6(3) . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C9 107.8(4) . . ?
C9 C8 Fe1 70.2(3) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C8 C9 Fe1 69.4(3) . . ?
C8 C9 H9 125.8 . . ?
C8 C9 C10 108.5(4) . . ?
C10 C9 Fe1 70.3(3) . . ?
C10 C9 H9 125.8 . . ?
Fe1 C10 H10 126.3 . . ?
C9 C10 Fe1 69.0(3) . . ?
C9 C10 H10 126.4 . . ?
C9 C10 C11 107.3(4) . . ?
C11 C10 Fe1 69.9(3) . . ?
C11 C10 H10 126.4 . . ?
Fe1 C11 H11 126.2 . . ?
C7 C11 Fe1 69.4(3) . . ?
C7 C11 C10 107.2(4) . . ?
C7 C11 H11 126.4 . . ?
C10 C11 Fe1 69.7(3) . . ?
C10 C11 H11 126.4 . . ?
C1 C12 Fe2 112.7(3) . . ?
C1 C12 C13 122.3(4) . . ?
C1 C12 C16 128.5(4) . . ?
C13 C12 Fe2 69.3(2) . . ?
C16 C12 Fe2 69.4(2) . . ?
C16 C12 C13 106.8(3) . . ?
Fe2 C13 H13 125.9 . . ?
C12 C13 Fe2 69.0(2) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 Fe2 70.2(2) . . ?
C14 C13 C12 107.2(4) . . ?
C14 C13 H13 126.4 . . ?
Fe2 C14 H14 126.6 . . ?
C13 C14 Fe2 69.1(2) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 Fe2 70.0(3) . . ?
C15 C14 C13 108.3(4) . . ?
C15 C14 H14 125.8 . . ?
Fe2 C15 H15 127.0 . . ?
C14 C15 Fe2 69.9(3) . . ?
C14 C15 H15 125.2 . . ?
C16 C15 Fe2 69.5(2) . . ?
C16 C15 C14 109.6(4) . . ?
C16 C15 H15 125.2 . . ?
Fe2 C16 H16 125.7 . . ?
C12 C16 Fe2 69.2(2) . . ?
C12 C16 H16 126.0 . . ?
C15 C16 Fe2 70.7(3) . . ?
C15 C16 C12 108.1(4) . . ?
C15 C16 H16 126.0 . . ?
Fe2 C17 H17 125.4 . . ?
C18 C17 Fe2 70.5(2) . . ?
C18 C17 H17 126.2 . . ?
C21 C17 Fe2 69.4(2) . . ?
C21 C17 H17 126.2 . . ?
C21 C17 C18 107.6(4) . . ?
Fe2 C18 H18 126.9 . . ?
C17 C18 Fe2 69.2(2) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 Fe2 69.5(2) . . ?
C19 C18 C17 108.1(4) . . ?
C19 C18 H18 126.0 . . ?
Fe2 C19 H19 125.5 . . ?
C18 C19 Fe2 70.7(3) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 Fe2 69.4(2) . . ?
C20 C19 C18 108.0(4) . . ?
C20 C19 H19 126.0 . . ?
Fe2 C20 H20 125.4 . . ?
C19 C20 Fe2 70.6(2) . . ?
C19 C20 H20 125.7 . . ?
C19 C20 C21 108.7(4) . . ?
C21 C20 Fe2 69.9(2) . . ?
C21 C20 H20 125.7 . . ?
Fe2 C21 H21 125.5 . . ?
C17 C21 Fe2 70.2(2) . . ?
C17 C21 H21 126.2 . . ?
C20 C21 Fe2 69.7(2) . . ?
C20 C21 C17 107.7(4) . . ?
C20 C21 H21 126.2 . . ?
C23 C22 C1 120.8(3) . . ?
C27 C22 C1 121.2(4) . . ?
C27 C22 C23 118.0(4) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
O3 C25 C24 122.9(4) . . ?
O3 C25 C26 116.0(4) . . ?
C26 C25 C24 121.0(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H1A O1 H1B 114(4) . . ?
B1 O1 H1A 115(4) . . ?
B1 O1 H1B 115.5(3) . . ?
C30 C29 B1 121.5(7) . . ?
C30 C29 C34 112.1(8) . . ?
C34 C29 B1 125.6(6) . . ?
C30A C29 B1 123.4(6) . . ?
C30A C29 C34A 116.5(8) . . ?
C34A C29 B1 117.2(5) . . ?
C38 C37 C42 115.8(3) . . ?
C38 C37 B1 119.1(3) . . ?
C42 C37 B1 124.8(3) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.9(4) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 C43 120.1(4) . . ?
C40 C39 C43 120.0(3) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.2(3) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 C42 121.4(3) . . ?
C40 C41 C44 119.9(3) . . ?
C42 C41 C44 118.7(3) . . ?
C37 C42 H42 119.1 . . ?
C41 C42 C37 121.7(3) . . ?
C41 C42 H42 119.1 . . ?
F16 C43 F17 104.5(4) . . ?
F16 C43 F18 107.7(4) . . ?
F16 C43 C39 114.0(3) . . ?
F17 C43 C39 112.2(3) . . ?
F18 C43 F17 104.3(4) . . ?
F18 C43 C39 113.3(4) . . ?
F13 C44 F14 104.9(3) . . ?
F13 C44 C41 113.6(3) . . ?
F14 C44 C41 111.9(3) . . ?
F15 C44 F13 106.7(3) . . ?
F15 C44 F14 105.8(3) . . ?
F15 C44 C41 113.2(3) . . ?
C46 C45 C50 115.3(3) . . ?
C46 C45 B1 125.1(3) . . ?
C50 C45 B1 119.5(3) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 C45 122.5(3) . . ?
C47 C46 H46 118.7 . . ?
C46 C47 C48 120.6(3) . . ?
C46 C47 C51 120.4(3) . . ?
C48 C47 C51 118.9(3) . . ?
C47 C48 H48 121.0 . . ?
C49 C48 C47 118.1(3) . . ?
C49 C48 H48 121.0 . . ?
C48 C49 C52 119.9(3) . . ?
C50 C49 C48 120.7(3) . . ?
C50 C49 C52 119.4(3) . . ?
C45 C50 H50 118.6 . . ?
C49 C50 C45 122.7(3) . . ?
C49 C50 H50 118.6 . . ?
F10 C51 F11 105.0(3) . . ?
F10 C51 F12 106.3(3) . . ?
F10 C51 C47 114.0(3) . . ?
F11 C51 C47 112.4(3) . . ?
F12 C51 F11 105.4(3) . . ?
F12 C51 C47 113.0(3) . . ?
F7 C52 C49 116.4(5) . . ?
F7 C52 F8 105.9(6) . . ?
F7 C52 F9 108.6(6) . . ?
F8 C52 C49 108.4(4) . . ?
F9 C52 C49 116.0(5) . . ?
F9 C52 F8 99.7(6) . . ?
F7A C52 C49 107.0(5) . . ?
F8A C52 C49 118.3(5) . . ?
F8A C52 F7A 99.5(10) . . ?
F8A C52 F9A 120.1(11) . . ?
F9A C52 C49 111.1(7) . . ?
F9A C52 F7A 96.4(9) . . ?
O1 B1 C29 105.3(3) . . ?
O1 B1 C37 106.7(3) . . ?
O1 B1 C45 108.8(3) . . ?
C29 B1 C37 113.3(3) . . ?
C29 B1 C45 107.5(3) . . ?
C45 B1 C37 114.8(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(11) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 124.2(10) . . ?
C30 C31 C35 122.8(10) . . ?
C32 C31 C35 113.1(10) . . ?
C31 C32 H32 122.3 . . ?
C33 C32 C31 115.4(10) . . ?
C33 C32 H32 122.3 . . ?
C32 C33 C34 120.8(9) . . ?
C32 C33 C36 118.1(9) . . ?
C34 C33 C36 121.0(9) . . ?
C29 C34 H34 117.6 . . ?
C33 C34 C29 124.8(10) . . ?
C33 C34 H34 117.6 . . ?
F1 C35 C31 110.2(10) . . ?
F2 C35 F1 108.1(10) . . ?
F2 C35 F3 108.4(9) . . ?
F2 C35 C31 109.0(11) . . ?
F3 C35 F1 108.4(12) . . ?
F3 C35 C31 112.7(12) . . ?
F4 C36 C33 110.2(9) . . ?
F5 C36 F4 105.3(9) . . ?
F5 C36 F6 106.5(13) . . ?
F5 C36 C33 114.8(8) . . ?
F6 C36 F4 103.2(11) . . ?
F6 C36 C33 115.7(12) . . ?
C29 C30A H30A 119.3 . . ?
C29 C30A C31A 121.4(10) . . ?
C31A C30A H30A 119.3 . . ?
C30A C31A C35A 114.5(8) . . ?
C32A C31A C30A 119.5(9) . . ?
C32A C31A C35A 126.0(9) . . ?
C31A C32A H32A 120.4 . . ?
C33A C32A C31A 119.2(9) . . ?
C33A C32A H32A 120.4 . . ?
C32A C33A C36A 123.0(8) . . ?
C34A C33A C32A 120.7(8) . . ?
C34A C33A C36A 116.3(8) . . ?
C29 C34A H34A 119.4 . . ?
C33A C34A C29 121.3(8) . . ?
C33A C34A H34A 119.4 . . ?
F1A C35A F3A 101.2(10) . . ?
F1A C35A C31A 116.1(10) . . ?
F2A C35A F1A 106.7(10) . . ?
F2A C35A F3A 103.8(9) . . ?
F2A C35A C31A 114.6(9) . . ?
F3A C35A C31A 113.0(10) . . ?
F4A C36A C33A 109.9(8) . . ?
F5A C36A F4A 107.1(8) . . ?
F5A C36A F6A 106.3(10) . . ?
F5A C36A C33A 112.2(8) . . ?
F6A C36A F4A 110.2(12) . . ?
F6A C36A C33A 111.0(11) . . ?
H2A O2 H2B 113(3) . . ?
B2 O2 H2A 111(3) . . ?
B2 O2 H2B 115.4(2) . . ?
C54 C53 C58 116.3(3) . . ?
C54 C53 B2 125.0(3) . . ?
C58 C53 B2 118.7(3) . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.4(4) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 C59 119.9(4) . . ?
C56 C55 C54 120.9(4) . . ?
C56 C55 C59 119.1(4) . . ?
C55 C56 H56 120.6 . . ?
C55 C56 C57 118.8(4) . . ?
C57 C56 H56 120.6 . . ?
C56 C57 C58 120.0(4) . . ?
C56 C57 C60 120.5(4) . . ?
C58 C57 C60 119.4(4) . . ?
C53 C58 H58 118.8 . . ?
C57 C58 C53 122.5(4) . . ?
C57 C58 H58 118.8 . . ?
F19 C59 C55 112.4(9) . . ?
F20 C59 C55 117.9(11) . . ?
F20 C59 F19 94.3(15) . . ?
F21 C59 C55 122.7(12) . . ?
F21 C59 F19 104.2(15) . . ?
F21 C59 F20 100.9(17) . . ?
F19A C59 C55 110.6(5) . . ?
F19A C59 F21A 101.6(5) . . ?
F20A C59 C55 114.8(5) . . ?
F20A C59 F19A 108.7(6) . . ?
F20A C59 F21A 107.2(6) . . ?
F21A C59 C55 112.9(4) . . ?
F22 C60 C57 114.0(6) . . ?
F22 C60 F23 114.4(11) . . ?
F22 C60 F24 101.5(6) . . ?
F23 C60 C57 109.6(6) . . ?
F23 C60 F24 105.8(7) . . ?
F24 C60 C57 110.9(6) . . ?
F22A C60 C57 114.2(10) . . ?
F22A C60 F23A 92.2(11) . . ?
F22A C60 F24A 117.2(15) . . ?
F23A C60 C57 115.1(6) . . ?
F24A C60 C57 114.6(10) . . ?
F24A C60 F23A 100.5(11) . . ?
C62 C61 C66 116.0(3) . . ?
C62 C61 B2 125.1(3) . . ?
C66 C61 B2 118.7(3) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.7(3) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 C67 119.1(3) . . ?
C64 C63 C62 120.9(3) . . ?
C64 C63 C67 120.0(3) . . ?
C63 C64 H64 120.9 . . ?
C63 C64 C65 118.2(3) . . ?
C65 C64 H64 120.9 . . ?
C64 C65 C68 118.2(3) . . ?
C66 C65 C64 120.9(3) . . ?
C66 C65 C68 120.8(3) . . ?
C61 C66 H66 118.9 . . ?
C65 C66 C61 122.2(3) . . ?
C65 C66 H66 118.9 . . ?
F31 C67 F32 105.1(3) . . ?
F31 C67 C63 112.6(3) . . ?
F32 C67 C63 112.0(3) . . ?
F33 C67 F31 107.1(3) . . ?
F33 C67 F32 105.5(3) . . ?
F33 C67 C63 113.9(3) . . ?
F34 C68 F35 105.7(3) . . ?
F34 C68 F36 107.1(3) . . ?
F34 C68 C65 113.3(3) . . ?
F35 C68 C65 112.7(3) . . ?
F36 C68 F35 104.6(3) . . ?
F36 C68 C65 112.8(3) . . ?
C70 C69 C74 116.4(3) . . ?
C70 C69 B2 123.5(3) . . ?
C74 C69 B2 120.1(3) . . ?
C69 C70 H70 118.9 . . ?
C69 C70 C71 122.1(3) . . ?
C71 C70 H70 118.9 . . ?
C70 C71 C75 120.3(3) . . ?
C72 C71 C70 120.6(3) . . ?
C72 C71 C75 119.0(3) . . ?
C71 C72 H72 120.6 . . ?
C71 C72 C73 118.8(3) . . ?
C73 C72 H72 120.6 . . ?
C72 C73 C74 120.2(3) . . ?
C72 C73 C76 118.5(3) . . ?
C74 C73 C76 121.3(4) . . ?
C69 C74 H74 119.1 . . ?
C73 C74 C69 121.8(3) . . ?
C73 C74 H74 119.1 . . ?
F28 C75 F30 103.9(3) . . ?
F28 C75 C71 112.8(3) . . ?
F29 C75 F28 107.7(4) . . ?
F29 C75 F30 105.4(4) . . ?
F29 C75 C71 113.2(4) . . ?
F30 C75 C71 113.1(3) . . ?
F25 C76 C73 113.1(4) . . ?
F26 C76 F25 102.0(4) . . ?
F26 C76 F27 106.0(4) . . ?
F26 C76 C73 113.6(4) . . ?
F27 C76 F25 105.5(4) . . ?
F27 C76 C73 115.3(4) . . ?
O2 B2 C53 102.9(3) . . ?
O2 B2 C61 107.7(3) . . ?
O2 B2 C69 108.4(3) . . ?
C61 B2 C53 114.8(3) . . ?
C61 B2 C69 113.7(3) . . ?
C69 B2 C53 108.6(3) . . ?

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 C2 C3 C4 -60.2(3) . . . . ?
Fe1 C2 C6 C5 60.7(3) . . . . ?
Fe1 C3 C4 C5 -58.4(3) . . . . ?
Fe1 C4 C5 C6 -58.4(3) . . . . ?
Fe1 C5 C6 C2 -59.8(3) . . . . ?
Fe1 C7 C8 C9 60.6(3) . . . . ?
Fe1 C7 C11 C10 -59.6(3) . . . . ?
Fe1 C8 C9 C10 59.7(3) . . . . ?
Fe1 C9 C10 C11 59.7(3) . . . . ?
Fe1 C10 C11 C7 59.4(3) . . . . ?
Fe2 C12 C13 C14 60.1(3) . . . . ?
Fe2 C12 C16 C15 -60.3(3) . . . . ?
Fe2 C13 C14 C15 59.2(3) . . . . ?
Fe2 C14 C15 C16 58.3(3) . . . . ?
Fe2 C15 C16 C12 59.3(3) . . . . ?
Fe2 C17 C18 C19 -58.8(3) . . . . ?
Fe2 C17 C21 C20 59.9(3) . . . . ?
Fe2 C18 C19 C20 -59.6(3) . . . . ?
Fe2 C19 C20 C21 -59.8(3) . . . . ?
Fe2 C20 C21 C17 -60.2(3) . . . . ?
O3 C25 C26 C27 -178.5(3) . . . . ?
C1 C2 C3 Fe1 -110.7(4) . . . . ?
C1 C2 C3 C4 -170.9(4) . . . . ?
C1 C2 C6 Fe1 110.7(4) . . . . ?
C1 C2 C6 C5 171.4(4) . . . . ?
C1 C12 C13 Fe2 104.4(4) . . . . ?
C1 C12 C13 C14 164.5(4) . . . . ?
C1 C12 C16 Fe2 -103.1(4) . . . . ?
C1 C12 C16 C15 -163.4(4) . . . . ?
C1 C22 C23 C24 -179.5(4) . . . . ?
C1 C22 C27 C26 178.4(4) . . . . ?
C2 C1 C12 Fe2 -75.7(4) . . . . ?
C2 C1 C12 C13 -154.8(4) . . . . ?
C2 C1 C12 C16 5.3(7) . . . . ?
C2 C1 C22 C23 46.3(5) . . . . ?
C2 C1 C22 C27 -132.8(4) . . . . ?
C2 C3 C4 Fe1 59.2(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C2 C6 Fe1 -59.9(3) . . . . ?
C3 C2 C6 C5 0.8(4) . . . . ?
C3 C4 C5 Fe1 58.2(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 Fe1 59.5(3) . . . . ?
C4 C5 C6 C2 -0.3(5) . . . . ?
C6 C2 C3 Fe1 59.3(3) . . . . ?
C6 C2 C3 C4 -0.9(4) . . . . ?
C7 C8 C9 Fe1 -60.8(3) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C8 C7 C11 Fe1 58.6(3) . . . . ?
C8 C7 C11 C10 -1.0(5) . . . . ?
C8 C9 C10 Fe1 -59.1(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C10 C11 Fe1 -59.1(3) . . . . ?
C9 C10 C11 C7 0.3(5) . . . . ?
C11 C7 C8 Fe1 -59.3(3) . . . . ?
C11 C7 C8 C9 1.3(5) . . . . ?
C12 C1 C2 Fe1 -77.5(4) . . . . ?
C12 C1 C2 C3 8.5(7) . . . . ?
C12 C1 C2 C6 -159.9(4) . . . . ?
C12 C1 C22 C23 -133.5(4) . . . . ?
C12 C1 C22 C27 47.4(5) . . . . ?
C12 C13 C14 Fe2 -59.4(3) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C13 C12 C16 Fe2 59.4(3) . . . . ?
C13 C12 C16 C15 -0.9(5) . . . . ?
C13 C14 C15 Fe2 -58.6(3) . . . . ?
C13 C14 C15 C16 -0.4(5) . . . . ?
C14 C15 C16 Fe2 -58.6(3) . . . . ?
C14 C15 C16 C12 0.8(5) . . . . ?
C16 C12 C13 Fe2 -59.5(3) . . . . ?
C16 C12 C13 C14 0.7(5) . . . . ?
C17 C18 C19 Fe2 58.6(3) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C18 C17 C21 Fe2 -60.5(3) . . . . ?
C18 C17 C21 C20 -0.6(5) . . . . ?
C18 C19 C20 Fe2 60.4(3) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C19 C20 C21 Fe2 60.2(3) . . . . ?
C19 C20 C21 C17 0.0(5) . . . . ?
C21 C17 C18 Fe2 59.8(3) . . . . ?
C21 C17 C18 C19 1.0(5) . . . . ?
C22 C1 C2 Fe1 102.7(4) . . . . ?
C22 C1 C2 C3 -171.3(4) . . . . ?
C22 C1 C2 C6 20.3(6) . . . . ?
C22 C1 C12 Fe2 104.1(3) . . . . ?
C22 C1 C12 C13 25.0(5) . . . . ?
C22 C1 C12 C16 -174.9(4) . . . . ?
C22 C23 C24 C25 2.5(6) . . . . ?
C23 C22 C27 C26 -0.7(6) . . . . ?
C23 C24 C25 O3 177.6(4) . . . . ?
C23 C24 C25 C26 -3.5(6) . . . . ?
C24 C25 C26 C27 2.5(6) . . . . ?
C25 C26 C27 C22 -0.3(6) . . . . ?
C27 C22 C23 C24 -0.4(6) . . . . ?
C28 O3 C25 C24 -1.9(5) . . . . ?
C28 O3 C25 C26 179.2(4) . . . . ?
C29 C30 C31 C32 -9(3) . . . . ?
C29 C30 C31 C35 169.9(17) . . . . ?
C29 C30A C31A C32A 5(3) . . . . ?
C29 C30A C31A C35A -174.2(16) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C37 C38 C39 C43 -178.8(4) . . . . ?
C38 C37 C42 C41 -2.3(5) . . . . ?
C38 C37 B1 O1 60.4(4) . . . . ?
C38 C37 B1 C29 -54.9(4) . . . . ?
C38 C37 B1 C45 -178.9(3) . . . . ?
C38 C39 C40 C41 -0.3(5) . . . . ?
C38 C39 C43 F16 -24.9(6) . . . . ?
C38 C39 C43 F17 93.7(4) . . . . ?
C38 C39 C43 F18 -148.6(4) . . . . ?
C39 C40 C41 C42 -1.3(5) . . . . ?
C39 C40 C41 C44 176.6(3) . . . . ?
C40 C39 C43 F16 155.9(4) . . . . ?
C40 C39 C43 F17 -85.5(5) . . . . ?
C40 C39 C43 F18 32.2(5) . . . . ?
C40 C41 C42 C37 2.7(5) . . . . ?
C40 C41 C44 F13 135.4(3) . . . . ?
C40 C41 C44 F14 -106.0(4) . . . . ?
C40 C41 C44 F15 13.5(5) . . . . ?
C42 C37 C38 C39 0.8(5) . . . . ?
C42 C37 B1 O1 -113.4(4) . . . . ?
C42 C37 B1 C29 131.2(3) . . . . ?
C42 C37 B1 C45 7.2(5) . . . . ?
C42 C41 C44 F13 -46.6(4) . . . . ?
C42 C41 C44 F14 72.0(4) . . . . ?
C42 C41 C44 F15 -168.6(3) . . . . ?
C43 C39 C40 C41 179.0(4) . . . . ?
C44 C41 C42 C37 -175.3(3) . . . . ?
C45 C46 C47 C48 -1.5(6) . . . . ?
C45 C46 C47 C51 -177.9(4) . . . . ?
C46 C45 C50 C49 0.1(5) . . . . ?
C46 C45 B1 O1 -1.9(5) . . . . ?
C46 C45 B1 C29 111.6(4) . . . . ?
C46 C45 B1 C37 -121.3(4) . . . . ?
C46 C47 C48 C49 1.8(6) . . . . ?
C46 C47 C51 F10 -154.0(4) . . . . ?
C46 C47 C51 F11 86.6(5) . . . . ?
C46 C47 C51 F12 -32.4(5) . . . . ?
C47 C48 C49 C50 -1.2(6) . . . . ?
C47 C48 C49 C52 177.6(4) . . . . ?
C48 C47 C51 F10 29.6(5) . . . . ?
C48 C47 C51 F11 -89.8(4) . . . . ?
C48 C47 C51 F12 151.1(4) . . . . ?
C48 C49 C50 C45 0.2(6) . . . . ?
C48 C49 C52 F7 129.8(9) . . . . ?
C48 C49 C52 F8 -111.0(6) . . . . ?
C48 C49 C52 F9 0.1(9) . . . . ?
C48 C49 C52 F7A 76.7(12) . . . . ?
C48 C49 C52 F8A -172.2(14) . . . . ?
C48 C49 C52 F9A -27.4(12) . . . . ?
C50 C45 C46 C47 0.5(5) . . . . ?
C50 C45 B1 O1 -177.5(3) . . . . ?
C50 C45 B1 C29 -64.0(4) . . . . ?
C50 C45 B1 C37 63.0(5) . . . . ?
C50 C49 C52 F7 -51.4(10) . . . . ?
C50 C49 C52 F8 67.8(7) . . . . ?
C50 C49 C52 F9 179.0(7) . . . . ?
C50 C49 C52 F7A -104.5(11) . . . . ?
C50 C49 C52 F8A 6.7(15) . . . . ?
C50 C49 C52 F9A 151.4(11) . . . . ?
C51 C47 C48 C49 178.3(4) . . . . ?
C52 C49 C50 C45 -178.6(4) . . . . ?
B1 C29 C30 C31 -175.0(16) . . . . ?
B1 C29 C34 C33 176.1(10) . . . . ?
B1 C29 C30A C31A -172.9(14) . . . . ?
B1 C29 C34A C33A 175.7(9) . . . . ?
B1 C37 C38 C39 -173.6(3) . . . . ?
B1 C37 C42 C41 171.7(3) . . . . ?
B1 C45 C46 C47 -175.3(4) . . . . ?
B1 C45 C50 C49 176.2(4) . . . . ?
C30 C29 B1 O1 -144.5(13) . . . . ?
C30 C29 B1 C37 -28.3(14) . . . . ?
C30 C29 B1 C45 99.6(13) . . . . ?
C30 C29 C34 C33 -14(2) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C30 C31 C35 F1 30(2) . . . . ?
C30 C31 C35 F2 148.4(19) . . . . ?
C30 C31 C35 F3 -91(2) . . . . ?
C31 C32 C33 C34 0.9(18) . . . . ?
C31 C32 C33 C36 178.8(13) . . . . ?
C32 C31 C35 F1 -151.3(13) . . . . ?
C32 C31 C35 F2 -32.8(17) . . . . ?
C32 C31 C35 F3 87.6(16) . . . . ?
C32 C33 C34 C29 6(2) . . . . ?
C32 C33 C36 F4 28.5(13) . . . . ?
C32 C33 C36 F5 -90.2(14) . . . . ?
C32 C33 C36 F6 145.1(15) . . . . ?
C34 C29 B1 O1 25.0(9) . . . . ?
C34 C29 B1 C37 141.1(8) . . . . ?
C34 C29 B1 C45 -91.0(9) . . . . ?
C34 C29 C30 C31 14(3) . . . . ?
C34 C33 C36 F4 -153.6(11) . . . . ?
C34 C33 C36 F5 87.7(15) . . . . ?
C34 C33 C36 F6 -36.9(19) . . . . ?
C35 C31 C32 C33 -178.4(12) . . . . ?
C36 C33 C34 C29 -171.5(11) . . . . ?
C30A C29 B1 O1 -159.4(12) . . . . ?
C30A C29 B1 C37 -43.3(13) . . . . ?
C30A C29 B1 C45 84.6(12) . . . . ?
C30A C29 C34A C33A 14.3(18) . . . . ?
C30A C31A C32A C33A 1(2) . . . . ?
C30A C31A C35A F1A 51(2) . . . . ?
C30A C31A C35A F2A 176.0(16) . . . . ?
C30A C31A C35A F3A -65.4(18) . . . . ?
C31A C32A C33A C34A 0.5(17) . . . . ?
C31A C32A C33A C36A -179.2(12) . . . . ?
C32A C31A C35A F1A -128.8(15) . . . . ?
C32A C31A C35A F2A -4(2) . . . . ?
C32A C31A C35A F3A 115.0(15) . . . . ?
C32A C33A C34A C29 -8.4(17) . . . . ?
C32A C33A C36A F4A -8.0(15) . . . . ?
C32A C33A C36A F5A -127.0(10) . . . . ?
C32A C33A C36A F6A 114.2(13) . . . . ?
C34A C29 B1 O1 40.6(8) . . . . ?
C34A C29 B1 C37 156.8(7) . . . . ?
C34A C29 B1 C45 -75.3(8) . . . . ?
C34A C29 C30A C31A -13(2) . . . . ?
C34A C33A C36A F4A 172.3(11) . . . . ?
C34A C33A C36A F5A 53.2(13) . . . . ?
C34A C33A C36A F6A -65.5(15) . . . . ?
C35A C31A C32A C33A -179.4(13) . . . . ?
C36A C33A C34A C29 171.3(11) . . . . ?
C53 C54 C55 C56 -2.9(6) . . . . ?
C53 C54 C55 C59 -179.6(4) . . . . ?
C54 C53 C58 C57 0.4(5) . . . . ?
C54 C53 B2 O2 -133.5(3) . . . . ?
C54 C53 B2 C61 -16.8(5) . . . . ?
C54 C53 B2 C69 111.7(4) . . . . ?
C54 C55 C56 C57 2.3(6) . . . . ?
C54 C55 C59 F19 -32.9(14) . . . . ?
C54 C55 C59 F20 75.2(16) . . . . ?
C54 C55 C59 F21 -158.4(17) . . . . ?
C54 C55 C59 F19A -95.2(6) . . . . ?
C54 C55 C59 F20A 28.3(8) . . . . ?
C54 C55 C59 F21A 151.7(5) . . . . ?
C55 C56 C57 C58 -0.5(6) . . . . ?
C55 C56 C57 C60 -178.9(4) . . . . ?
C56 C55 C59 F19 150.3(13) . . . . ?
C56 C55 C59 F20 -101.6(16) . . . . ?
C56 C55 C59 F21 24.8(18) . . . . ?
C56 C55 C59 F19A 88.0(6) . . . . ?
C56 C55 C59 F20A -148.5(7) . . . . ?
C56 C55 C59 F21A -25.1(7) . . . . ?
C56 C57 C58 C53 -0.8(6) . . . . ?
C56 C57 C60 F22 115.1(8) . . . . ?
C56 C57 C60 F23 -115.2(13) . . . . ?
C56 C57 C60 F24 1.3(9) . . . . ?
C56 C57 C60 F22A 97.3(14) . . . . ?
C56 C57 C60 F23A -157.8(9) . . . . ?
C56 C57 C60 F24A -41.9(17) . . . . ?
C58 C53 C54 C55 1.5(5) . . . . ?
C58 C53 B2 O2 46.8(4) . . . . ?
C58 C53 B2 C61 163.5(3) . . . . ?
C58 C53 B2 C69 -67.9(4) . . . . ?
C58 C57 C60 F22 -63.4(9) . . . . ?
C58 C57 C60 F23 66.4(14) . . . . ?
C58 C57 C60 F24 -177.2(7) . . . . ?
C58 C57 C60 F22A -81.2(14) . . . . ?
C58 C57 C60 F23A 23.8(11) . . . . ?
C58 C57 C60 F24A 139.7(17) . . . . ?
C59 C55 C56 C57 179.1(4) . . . . ?
C60 C57 C58 C53 177.6(4) . . . . ?
C61 C62 C63 C64 -0.6(6) . . . . ?
C61 C62 C63 C67 -177.7(3) . . . . ?
C62 C61 C66 C65 0.6(5) . . . . ?
C62 C61 B2 O2 -113.3(4) . . . . ?
C62 C61 B2 C53 132.8(4) . . . . ?
C62 C61 B2 C69 6.8(5) . . . . ?
C62 C63 C64 C65 0.0(5) . . . . ?
C62 C63 C67 F31 -163.1(3) . . . . ?
C62 C63 C67 F32 78.7(4) . . . . ?
C62 C63 C67 F33 -40.9(5) . . . . ?
C63 C64 C65 C66 0.9(5) . . . . ?
C63 C64 C65 C68 179.5(3) . . . . ?
C64 C63 C67 F31 19.8(5) . . . . ?
C64 C63 C67 F32 -98.3(4) . . . . ?
C64 C63 C67 F33 142.1(4) . . . . ?
C64 C65 C66 C61 -1.3(6) . . . . ?
C64 C65 C68 F34 159.1(4) . . . . ?
C64 C65 C68 F35 -80.9(4) . . . . ?
C64 C65 C68 F36 37.2(5) . . . . ?
C66 C61 C62 C63 0.3(5) . . . . ?
C66 C61 B2 O2 61.5(4) . . . . ?
C66 C61 B2 C53 -52.4(4) . . . . ?
C66 C61 B2 C69 -178.4(3) . . . . ?
C66 C65 C68 F34 -22.3(5) . . . . ?
C66 C65 C68 F35 97.6(4) . . . . ?
C66 C65 C68 F36 -144.2(3) . . . . ?
C67 C63 C64 C65 177.0(3) . . . . ?
C68 C65 C66 C61 -179.8(3) . . . . ?
C69 C70 C71 C72 -1.3(6) . . . . ?
C69 C70 C71 C75 -178.9(4) . . . . ?
C70 C69 C74 C73 1.5(5) . . . . ?
C70 C69 B2 O2 -10.6(5) . . . . ?
C70 C69 B2 C53 100.5(4) . . . . ?
C70 C69 B2 C61 -130.3(4) . . . . ?
C70 C71 C72 C73 1.7(6) . . . . ?
C70 C71 C75 F28 -36.7(6) . . . . ?
C70 C71 C75 F29 86.0(5) . . . . ?
C70 C71 C75 F30 -154.3(4) . . . . ?
C71 C72 C73 C74 -0.5(6) . . . . ?
C71 C72 C73 C76 180.0(4) . . . . ?
C72 C71 C75 F28 145.7(4) . . . . ?
C72 C71 C75 F29 -91.6(5) . . . . ?
C72 C71 C75 F30 28.1(5) . . . . ?
C72 C73 C74 C69 -1.1(6) . . . . ?
C72 C73 C76 F25 65.8(5) . . . . ?
C72 C73 C76 F26 -49.9(6) . . . . ?
C72 C73 C76 F27 -172.7(4) . . . . ?
C74 C69 C70 C71 -0.3(5) . . . . ?
C74 C69 B2 O2 172.0(3) . . . . ?
C74 C69 B2 C53 -76.9(4) . . . . ?
C74 C69 B2 C61 52.3(4) . . . . ?
C74 C73 C76 F25 -113.7(5) . . . . ?
C74 C73 C76 F26 130.6(5) . . . . ?
C74 C73 C76 F27 7.9(7) . . . . ?
C75 C71 C72 C73 179.3(4) . . . . ?
C76 C73 C74 C69 178.4(4) . . . . ?
B2 C53 C54 C55 -178.2(3) . . . . ?
B2 C53 C58 C57 -180.0(3) . . . . ?
B2 C61 C62 C63 175.2(3) . . . . ?
B2 C61 C66 C65 -174.6(3) . . . . ?
B2 C69 C70 C71 -177.8(3) . . . . ?
B2 C69 C74 C73 179.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 849.3 262.1 '6 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lc51b
_database_code_depnum_ccdc_archive 'CCDC 2095440'
loop_
_audit_author_name
_audit_author_address
'Bernhard Weibert'
;Universitaet Konstanz
Germany
;
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H22 F6 Fe2 O'
_chemical_formula_sum            'C29 H22 F6 Fe2 O'
_chemical_formula_weight         612.16
_chemical_absolute_configuration ?
_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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   15.9862(5)
_cell_length_b                   40.2342(8)
_cell_length_c                   14.6279(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9408.5(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    20105
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  0.3406
_exptl_absorpt_correction_T_min  0.2202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.467
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9610
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_min         2.422
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
 185 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          
'The O1-H1 group does not point toward an acceptor site. It points toward one of the ferrocene iron centers with a Fe--H distance of 2.866 A. The sterically demanding bisferrocenylphenylmethyl unit is shielding the OH from other acceptor functionalities.'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                5092
_reflns_number_total             5389
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 2366 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000
_refine_ls_extinction_coef       0.00010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5389
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.024
_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)+(0.0323P)²+10.6031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0589
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.500(15)
 0.500(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C25(H25), C27(H27)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.57489(3) 0.42778(2) 0.30268(2) 0.01799(10) Uani 1 1 d . . . . .
Fe2 Fe 0.82573(2) 0.51551(2) 0.45424(3) 0.01694(10) Uani 1 1 d . . . . .
F1 F 0.70569(13) 0.35247(5) 0.65595(13) 0.0314(4) Uani 1 1 d . . . . .
F2 F 0.65048(14) 0.36450(6) 0.78463(14) 0.0377(5) Uani 1 1 d . . . . .
F3 F 0.76277(12) 0.38906(5) 0.74149(15) 0.0348(5) Uani 1 1 d . . . . .
F4 F 0.36848(12) 0.43376(7) 0.59964(14) 0.0426(6) Uani 1 1 d . . . . .
F5 F 0.40622(14) 0.47024(6) 0.6942(2) 0.0515(7) Uani 1 1 d . . . . .
F6 F 0.39234(13) 0.41975(7) 0.73758(15) 0.0468(6) Uani 1 1 d . . . . .
O1 O 0.61655(12) 0.49612(5) 0.46173(15) 0.0187(4) Uani 1 1 d . . . . .
H1 H 0.647566 0.511949 0.445809 0.028 Uiso 1 1 calc R U . . .
C1 C 0.66594(16) 0.46670(7) 0.47313(18) 0.0159(5) Uani 1 1 d . . . . .
C2 C 0.66721(17) 0.44656(7) 0.38609(19) 0.0162(5) Uani 1 1 d . . . . .
C3 C 0.67342(18) 0.41091(8) 0.3786(2) 0.0218(6) Uani 1 1 d . . . . .
H3 H 0.670466 0.395478 0.427685 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6848(2) 0.40297(8) 0.2846(2) 0.0261(7) Uani 1 1 d . . . . .
H4 H 0.690947 0.381240 0.260112 0.031 Uiso 1 1 calc R U . . .
C5 C 0.68525(19) 0.43282(9) 0.2339(2) 0.0240(6) Uani 1 1 d . . . . .
H5 H 0.691740 0.434598 0.169579 0.029 Uiso 1 1 calc R U . . .
C6 C 0.67432(17) 0.45986(8) 0.2959(2) 0.0199(5) Uani 1 1 d . . . . .
H6 H 0.672158 0.482726 0.279902 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4614(2) 0.42727(11) 0.3682(2) 0.0356(8) Uani 1 1 d . . . . .
H7 H 0.452214 0.430206 0.431869 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4749(2) 0.39680(9) 0.3234(2) 0.0309(7) Uani 1 1 d . . . . .
H8 H 0.476767 0.375544 0.351604 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4851(2) 0.40326(9) 0.2293(2) 0.0293(7) Uani 1 1 d . . . . .
H9 H 0.494839 0.387109 0.183132 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4783(2) 0.43759(9) 0.2157(3) 0.0317(7) Uani 1 1 d . . . . .
H10 H 0.482681 0.448734 0.158663 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4639(2) 0.45289(8) 0.3013(3) 0.0392(9) Uani 1 1 d . . . . .
H11 H 0.457128 0.476019 0.312085 0.047 Uiso 1 1 calc R U . . .
C12 C 0.75484(17) 0.47624(7) 0.49889(18) 0.0161(5) Uani 1 1 d . . . . .
C13 C 0.77680(17) 0.49708(7) 0.57431(19) 0.0183(5) Uani 1 1 d . . . . .
H13 H 0.738828 0.508072 0.614085 0.022 Uiso 1 1 calc R U . . .
C14 C 0.86585(18) 0.49845(7) 0.57925(19) 0.0205(6) Uani 1 1 d . . . . .
H14 H 0.897670 0.510689 0.622564 0.025 Uiso 1 1 calc R U . . .
C15 C 0.89875(18) 0.47817(8) 0.5076(2) 0.0215(6) Uani 1 1 d . . . . .
H15 H 0.956341 0.474424 0.495286 0.026 Uiso 1 1 calc R U . . .
C16 C 0.83041(17) 0.46456(7) 0.4577(2) 0.0188(5) Uani 1 1 d . . . . .
H16 H 0.834319 0.450248 0.406213 0.023 Uiso 1 1 calc R U . . .
C17 C 0.76153(19) 0.54424(8) 0.3610(2) 0.0248(6) Uani 1 1 d . . . . .
H17 H 0.706082 0.540694 0.339772 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7847(2) 0.56353(7) 0.4373(2) 0.0296(7) Uani 1 1 d . . . . .
H18 H 0.747452 0.575114 0.476687 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8730(2) 0.56267(8) 0.4452(2) 0.0317(7) Uani 1 1 d . . . . .
H19 H 0.905425 0.573634 0.490498 0.038 Uiso 1 1 calc R U . . .
C20 C 0.9041(2) 0.54251(9) 0.3734(2) 0.0291(7) Uani 1 1 d . . . . .
H20 H 0.961292 0.537529 0.362127 0.035 Uiso 1 1 calc R U . . .
C21 C 0.8351(2) 0.53109(8) 0.3214(2) 0.0243(6) Uani 1 1 d . . . . .
H21 H 0.837839 0.517076 0.269204 0.029 Uiso 1 1 calc R U . . .
C22 C 0.62758(17) 0.44684(6) 0.55117(18) 0.0158(5) Uani 1 1 d . . . . .
C23 C 0.67424(17) 0.42290(7) 0.59760(19) 0.0170(5) Uani 1 1 d . . . . .
H23 H 0.731315 0.419495 0.582110 0.020 Uiso 1 1 calc R U . . .
C24 C 0.63780(17) 0.40405(7) 0.66624(18) 0.0163(5) Uani 1 1 d . . . . .
C25 C 0.55489(17) 0.40881(7) 0.69137(18) 0.0175(5) Uani 1 1 d . . . . .
H25 H 0.530146 0.395892 0.738520 0.021 Uiso 1 1 calc R U . . .
C26 C 0.50939(17) 0.43288(7) 0.64583(18) 0.0168(5) Uani 1 1 d . . . . .
C27 C 0.54476(17) 0.45185(7) 0.57603(18) 0.0161(5) Uani 1 1 d . . . . .
H27 H 0.512188 0.468185 0.545520 0.019 Uiso 1 1 calc R U . . .
C28 C 0.68891(18) 0.37784(7) 0.7123(2) 0.0212(6) Uani 1 1 d . . . . .
C29 C 0.42014(18) 0.43901(8) 0.6702(2) 0.0211(6) 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 C2 2.059(3) . ?
Fe1 C3 2.044(3) . ?
Fe1 C4 2.038(3) . ?
Fe1 C5 2.041(3) . ?
Fe1 C6 2.050(3) . ?
Fe1 C7 2.052(3) . ?
Fe1 C8 2.050(3) . ?
Fe1 C9 2.046(3) . ?
Fe1 C10 2.039(3) . ?
Fe1 C11 2.042(3) . ?
Fe2 C12 2.051(3) . ?
Fe2 C13 2.061(3) . ?
Fe2 C14 2.056(3) . ?
Fe2 C15 2.056(3) . ?
Fe2 C16 2.052(3) . ?
Fe2 C17 2.062(3) . ?
Fe2 C18 2.055(3) . ?
Fe2 C19 2.046(3) . ?
Fe2 C20 2.037(3) . ?
Fe2 C21 2.047(3) . ?
F1 C28 1.339(4) . ?
F2 C28 1.337(4) . ?
F3 C28 1.335(3) . ?
F4 C29 1.339(4) . ?
F5 C29 1.323(4) . ?
F6 C29 1.330(4) . ?
O1 H1 0.8400 . ?
O1 C1 1.433(3) . ?
C1 C2 1.509(4) . ?
C1 C12 1.520(4) . ?
C1 C22 1.522(4) . ?
C2 C3 1.442(4) . ?
C2 C6 1.428(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.426(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.407(5) . ?
C7 C11 1.422(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.410(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.414(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.430(4) . ?
C12 C16 1.430(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.426(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.429(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.423(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.409(5) . ?
C17 C21 1.414(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.417(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.418(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.416(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(4) . ?
C22 C27 1.388(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C24 C25 1.389(4) . ?
C24 C28 1.494(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C26 C27 1.395(4) . ?
C26 C29 1.491(4) . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C2 41.16(12) . . ?
C3 Fe1 C6 68.77(12) . . ?
C3 Fe1 C7 115.10(14) . . ?
C3 Fe1 C8 108.59(14) . . ?
C3 Fe1 C9 131.74(13) . . ?
C4 Fe1 C2 68.82(12) . . ?
C4 Fe1 C3 40.83(12) . . ?
C4 Fe1 C5 40.49(13) . . ?
C4 Fe1 C6 68.52(13) . . ?
C4 Fe1 C7 144.86(16) . . ?
C4 Fe1 C8 113.17(15) . . ?
C4 Fe1 C9 107.48(14) . . ?
C4 Fe1 C10 131.81(14) . . ?
C4 Fe1 C11 171.97(16) . . ?
C5 Fe1 C2 68.64(11) . . ?
C5 Fe1 C3 68.56(12) . . ?
C5 Fe1 C6 40.82(12) . . ?
C5 Fe1 C7 174.57(16) . . ?
C5 Fe1 C8 143.84(14) . . ?
C5 Fe1 C9 113.33(13) . . ?
C5 Fe1 C11 134.21(15) . . ?
C6 Fe1 C2 40.69(11) . . ?
C6 Fe1 C7 135.62(14) . . ?
C6 Fe1 C8 174.19(13) . . ?
C7 Fe1 C2 111.15(12) . . ?
C8 Fe1 C2 134.02(12) . . ?
C8 Fe1 C7 40.12(15) . . ?
C9 Fe1 C2 172.27(13) . . ?
C9 Fe1 C6 145.31(12) . . ?
C9 Fe1 C7 67.65(14) . . ?
C9 Fe1 C8 40.26(13) . . ?
C10 Fe1 C2 147.31(13) . . ?
C10 Fe1 C3 170.78(14) . . ?
C10 Fe1 C5 109.15(14) . . ?
C10 Fe1 C6 115.79(13) . . ?
C10 Fe1 C7 67.90(15) . . ?
C10 Fe1 C8 67.62(14) . . ?
C10 Fe1 C9 40.08(14) . . ?
C10 Fe1 C11 40.53(17) . . ?
C11 Fe1 C2 116.58(13) . . ?
C11 Fe1 C3 147.10(15) . . ?
C11 Fe1 C6 111.22(13) . . ?
C11 Fe1 C7 40.65(17) . . ?
C11 Fe1 C8 67.95(15) . . ?
C11 Fe1 C9 67.89(15) . . ?
C12 Fe2 C13 40.69(11) . . ?
C12 Fe2 C14 68.40(11) . . ?
C12 Fe2 C15 68.29(11) . . ?
C12 Fe2 C16 40.77(11) . . ?
C12 Fe2 C17 111.56(11) . . ?
C12 Fe2 C18 125.86(12) . . ?
C13 Fe2 C17 125.22(12) . . ?
C14 Fe2 C13 40.55(11) . . ?
C14 Fe2 C15 40.67(12) . . ?
C14 Fe2 C17 158.60(12) . . ?
C15 Fe2 C13 68.24(12) . . ?
C15 Fe2 C17 160.60(13) . . ?
C16 Fe2 C13 68.49(12) . . ?
C16 Fe2 C14 68.48(12) . . ?
C16 Fe2 C15 40.54(11) . . ?
C16 Fe2 C17 126.48(12) . . ?
C16 Fe2 C18 162.48(13) . . ?
C18 Fe2 C13 108.64(12) . . ?
C18 Fe2 C14 121.37(13) . . ?
C18 Fe2 C15 156.03(14) . . ?
C18 Fe2 C17 40.03(14) . . ?
C19 Fe2 C12 159.81(13) . . ?
C19 Fe2 C13 121.91(13) . . ?
C19 Fe2 C14 104.59(13) . . ?
C19 Fe2 C15 119.51(13) . . ?
C19 Fe2 C16 156.13(14) . . ?
C19 Fe2 C17 67.74(13) . . ?
C19 Fe2 C18 40.41(14) . . ?
C19 Fe2 C21 68.16(14) . . ?
C20 Fe2 C12 159.32(13) . . ?
C20 Fe2 C13 156.97(13) . . ?
C20 Fe2 C14 120.17(13) . . ?
C20 Fe2 C15 105.10(13) . . ?
C20 Fe2 C16 121.64(14) . . ?
C20 Fe2 C17 67.86(13) . . ?
C20 Fe2 C18 68.00(14) . . ?
C20 Fe2 C19 40.64(15) . . ?
C20 Fe2 C21 40.58(13) . . ?
C21 Fe2 C12 125.35(12) . . ?
C21 Fe2 C13 161.27(12) . . ?
C21 Fe2 C14 157.45(13) . . ?
C21 Fe2 C15 122.81(13) . . ?
C21 Fe2 C16 109.05(13) . . ?
C21 Fe2 C17 40.27(12) . . ?
C21 Fe2 C18 67.76(13) . . ?
C1 O1 H1 109.5 . . ?
O1 C1 C2 110.6(2) . . ?
O1 C1 C12 109.6(2) . . ?
O1 C1 C22 107.4(2) . . ?
C2 C1 C12 109.4(2) . . ?
C2 C1 C22 110.9(2) . . ?
C12 C1 C22 108.9(2) . . ?
C1 C2 Fe1 133.42(19) . . ?
C3 C2 Fe1 68.86(16) . . ?
C3 C2 C1 126.8(3) . . ?
C6 C2 Fe1 69.33(16) . . ?
C6 C2 C1 125.4(3) . . ?
C6 C2 C3 107.3(2) . . ?
Fe1 C3 H3 126.1 . . ?
C2 C3 Fe1 69.98(16) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Fe1 69.36(17) . . ?
C4 C3 C2 107.8(3) . . ?
C4 C3 H3 126.1 . . ?
Fe1 C4 H4 126.1 . . ?
C3 C4 Fe1 69.82(17) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Fe1 69.87(18) . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 H4 125.8 . . ?
Fe1 C5 H5 126.2 . . ?
C4 C5 Fe1 69.64(19) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 C6 108.4(3) . . ?
C6 C5 Fe1 69.94(16) . . ?
C6 C5 H5 125.8 . . ?
Fe1 C6 H6 126.4 . . ?
C2 C6 Fe1 69.98(16) . . ?
C2 C6 H6 125.9 . . ?
C5 C6 Fe1 69.25(17) . . ?
C5 C6 C2 108.1(3) . . ?
C5 C6 H6 125.9 . . ?
Fe1 C7 H7 126.4 . . ?
C8 C7 Fe1 69.9(2) . . ?
C8 C7 H7 126.1 . . ?
C8 C7 C11 107.8(3) . . ?
C11 C7 Fe1 69.3(2) . . ?
C11 C7 H7 126.1 . . ?
Fe1 C8 H8 125.9 . . ?
C7 C8 Fe1 70.03(19) . . ?
C7 C8 H8 125.9 . . ?
C7 C8 C9 108.2(3) . . ?
C9 C8 Fe1 69.73(19) . . ?
C9 C8 H8 125.9 . . ?
Fe1 C9 H9 126.0 . . ?
C8 C9 Fe1 70.01(19) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Fe1 69.67(18) . . ?
C10 C9 C8 108.1(3) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 125.7 . . ?
C9 C10 Fe1 70.25(19) . . ?
C9 C10 H10 125.8 . . ?
C9 C10 C11 108.5(3) . . ?
C11 C10 Fe1 69.85(19) . . ?
C11 C10 H10 125.8 . . ?
Fe1 C11 H11 125.6 . . ?
C7 C11 Fe1 70.1(2) . . ?
C7 C11 H11 126.3 . . ?
C10 C11 Fe1 69.62(19) . . ?
C10 C11 C7 107.4(3) . . ?
C10 C11 H11 126.3 . . ?
C1 C12 Fe2 129.23(19) . . ?
C13 C12 Fe2 70.01(15) . . ?
C13 C12 C1 124.7(2) . . ?
C16 C12 Fe2 69.65(15) . . ?
C16 C12 C1 127.1(2) . . ?
C16 C12 C13 108.1(2) . . ?
Fe2 C13 H13 126.7 . . ?
C12 C13 Fe2 69.30(15) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 Fe2 69.54(16) . . ?
C14 C13 C12 107.9(3) . . ?
C14 C13 H13 126.1 . . ?
Fe2 C14 H14 126.0 . . ?
C13 C14 Fe2 69.91(16) . . ?
C13 C14 H14 126.0 . . ?
C13 C14 C15 107.9(3) . . ?
C15 C14 Fe2 69.68(17) . . ?
C15 C14 H14 126.0 . . ?
Fe2 C15 H15 126.5 . . ?
C14 C15 Fe2 69.65(17) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 Fe2 69.58(16) . . ?
C16 C15 C14 108.3(3) . . ?
C16 C15 H15 125.9 . . ?
Fe2 C16 H16 126.0 . . ?
C12 C16 Fe2 69.57(15) . . ?
C12 C16 H16 126.1 . . ?
C15 C16 Fe2 69.88(16) . . ?
C15 C16 C12 107.8(3) . . ?
C15 C16 H16 126.1 . . ?
Fe2 C17 H17 126.6 . . ?
C18 C17 Fe2 69.75(18) . . ?
C18 C17 H17 125.9 . . ?
C18 C17 C21 108.2(3) . . ?
C21 C17 Fe2 69.32(17) . . ?
C21 C17 H17 125.9 . . ?
Fe2 C18 H18 126.0 . . ?
C17 C18 Fe2 70.22(18) . . ?
C17 C18 H18 125.9 . . ?
C17 C18 C19 108.2(3) . . ?
C19 C18 Fe2 69.45(19) . . ?
C19 C18 H18 125.9 . . ?
Fe2 C19 H19 126.0 . . ?
C18 C19 Fe2 70.14(18) . . ?
C18 C19 H19 126.2 . . ?
C18 C19 C20 107.7(3) . . ?
C20 C19 Fe2 69.32(19) . . ?
C20 C19 H19 126.2 . . ?
Fe2 C20 H20 125.5 . . ?
C19 C20 Fe2 70.04(18) . . ?
C19 C20 H20 126.0 . . ?
C21 C20 Fe2 70.11(18) . . ?
C21 C20 C19 108.1(3) . . ?
C21 C20 H20 126.0 . . ?
Fe2 C21 H21 125.8 . . ?
C17 C21 Fe2 70.41(17) . . ?
C17 C21 C20 107.8(3) . . ?
C17 C21 H21 126.1 . . ?
C20 C21 Fe2 69.31(18) . . ?
C20 C21 H21 126.1 . . ?
C23 C22 C1 120.8(2) . . ?
C27 C22 C1 120.3(2) . . ?
C27 C22 C23 118.9(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 121.1(3) . . ?
C23 C24 C28 118.8(2) . . ?
C25 C24 C28 120.0(3) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 C24 118.1(3) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 C29 120.3(3) . . ?
C27 C26 C29 118.2(3) . . ?
C22 C27 C26 119.9(2) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
F1 C28 C24 111.7(2) . . ?
F2 C28 F1 105.9(2) . . ?
F2 C28 C24 112.9(2) . . ?
F3 C28 F1 106.1(2) . . ?
F3 C28 F2 106.8(2) . . ?
F3 C28 C24 112.9(2) . . ?
F4 C29 C26 112.3(2) . . ?
F5 C29 F4 104.5(3) . . ?
F5 C29 F6 107.5(3) . . ?
F5 C29 C26 112.4(3) . . ?
F6 C29 F4 105.9(3) . . ?
F6 C29 C26 113.6(3) . . ?

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 C2 C3 C4 59.3(2) . . . . ?
Fe1 C2 C6 C5 -58.9(2) . . . . ?
Fe1 C3 C4 C5 59.4(2) . . . . ?
Fe1 C4 C5 C6 59.4(2) . . . . ?
Fe1 C5 C6 C2 59.4(2) . . . . ?
Fe1 C7 C8 C9 -59.5(2) . . . . ?
Fe1 C7 C11 C10 59.9(2) . . . . ?
Fe1 C8 C9 C10 -59.5(2) . . . . ?
Fe1 C9 C10 C11 -59.6(2) . . . . ?
Fe1 C10 C11 C7 -60.2(2) . . . . ?
Fe2 C12 C13 C14 -59.04(19) . . . . ?
Fe2 C12 C16 C15 59.7(2) . . . . ?
Fe2 C13 C14 C15 -59.5(2) . . . . ?
Fe2 C14 C15 C16 -59.1(2) . . . . ?
Fe2 C15 C16 C12 -59.45(19) . . . . ?
Fe2 C17 C18 C19 59.3(2) . . . . ?
Fe2 C17 C21 C20 -59.4(2) . . . . ?
Fe2 C18 C19 C20 59.4(2) . . . . ?
Fe2 C19 C20 C21 60.1(2) . . . . ?
Fe2 C20 C21 C17 60.1(2) . . . . ?
O1 C1 C2 Fe1 -53.6(3) . . . . ?
O1 C1 C2 C3 -148.6(3) . . . . ?
O1 C1 C2 C6 40.8(3) . . . . ?
O1 C1 C12 Fe2 -37.2(3) . . . . ?
O1 C1 C12 C13 54.4(3) . . . . ?
O1 C1 C12 C16 -130.3(3) . . . . ?
O1 C1 C22 C23 -159.7(2) . . . . ?
O1 C1 C22 C27 21.6(3) . . . . ?
C1 C2 C3 Fe1 129.1(3) . . . . ?
C1 C2 C3 C4 -171.6(3) . . . . ?
C1 C2 C6 Fe1 -129.3(3) . . . . ?
C1 C2 C6 C5 171.8(3) . . . . ?
C1 C12 C13 Fe2 -124.5(3) . . . . ?
C1 C12 C13 C14 176.4(2) . . . . ?
C1 C12 C16 Fe2 124.4(3) . . . . ?
C1 C12 C16 C15 -175.9(3) . . . . ?
C1 C22 C23 C24 -177.5(2) . . . . ?
C1 C22 C27 C26 178.1(2) . . . . ?
C2 C1 C12 Fe2 84.3(3) . . . . ?
C2 C1 C12 C13 175.9(3) . . . . ?
C2 C1 C12 C16 -8.8(4) . . . . ?
C2 C1 C22 C23 79.3(3) . . . . ?
C2 C1 C22 C27 -99.4(3) . . . . ?
C2 C3 C4 Fe1 -59.7(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C2 C6 Fe1 58.59(19) . . . . ?
C3 C2 C6 C5 -0.3(3) . . . . ?
C3 C4 C5 Fe1 -59.3(2) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 Fe1 -59.2(2) . . . . ?
C4 C5 C6 C2 0.2(3) . . . . ?
C6 C2 C3 Fe1 -58.89(19) . . . . ?
C6 C2 C3 C4 0.4(3) . . . . ?
C7 C8 C9 Fe1 59.7(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C7 C11 Fe1 -59.4(2) . . . . ?
C8 C7 C11 C10 0.5(4) . . . . ?
C8 C9 C10 Fe1 59.7(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 Fe1 59.9(2) . . . . ?
C9 C10 C11 C7 -0.3(4) . . . . ?
C11 C7 C8 Fe1 59.1(2) . . . . ?
C11 C7 C8 C9 -0.4(4) . . . . ?
C12 C1 C2 Fe1 -174.5(2) . . . . ?
C12 C1 C2 C3 90.5(3) . . . . ?
C12 C1 C2 C6 -80.1(3) . . . . ?
C12 C1 C22 C23 -41.1(3) . . . . ?
C12 C1 C22 C27 140.2(2) . . . . ?
C12 C13 C14 Fe2 58.89(19) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C12 C16 Fe2 -59.69(19) . . . . ?
C13 C12 C16 C15 0.0(3) . . . . ?
C13 C14 C15 Fe2 59.7(2) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C15 C16 Fe2 59.1(2) . . . . ?
C14 C15 C16 C12 -0.4(3) . . . . ?
C16 C12 C13 Fe2 59.46(19) . . . . ?
C16 C12 C13 C14 0.4(3) . . . . ?
C17 C18 C19 Fe2 -59.7(2) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C17 C21 Fe2 59.1(2) . . . . ?
C18 C17 C21 C20 -0.3(3) . . . . ?
C18 C19 C20 Fe2 -59.9(2) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C19 C20 C21 Fe2 -60.0(2) . . . . ?
C19 C20 C21 C17 0.1(4) . . . . ?
C21 C17 C18 Fe2 -58.8(2) . . . . ?
C21 C17 C18 C19 0.4(4) . . . . ?
C22 C1 C2 Fe1 65.5(3) . . . . ?
C22 C1 C2 C3 -29.6(4) . . . . ?
C22 C1 C2 C6 159.8(3) . . . . ?
C22 C1 C12 Fe2 -154.4(2) . . . . ?
C22 C1 C12 C13 -62.8(3) . . . . ?
C22 C1 C12 C16 112.5(3) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C22 C23 C24 C28 177.9(3) . . . . ?
C23 C22 C27 C26 -0.6(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C23 C24 C28 F1 -69.0(3) . . . . ?
C23 C24 C28 F2 171.8(3) . . . . ?
C23 C24 C28 F3 50.5(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C24 C25 C26 C29 -179.9(3) . . . . ?
C25 C24 C28 F1 109.9(3) . . . . ?
C25 C24 C28 F2 -9.3(4) . . . . ?
C25 C24 C28 F3 -130.5(3) . . . . ?
C25 C26 C27 C22 -0.3(4) . . . . ?
C25 C26 C29 F4 -119.6(3) . . . . ?
C25 C26 C29 F5 122.9(3) . . . . ?
C25 C26 C29 F6 0.5(4) . . . . ?
C27 C22 C23 C24 1.2(4) . . . . ?
C27 C26 C29 F4 60.0(4) . . . . ?
C27 C26 C29 F5 -57.5(4) . . . . ?
C27 C26 C29 F6 -179.9(3) . . . . ?
C28 C24 C25 C26 -178.7(3) . . . . ?
C29 C26 C27 C22 -179.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.500(15)
2 0.500(15)

####################################################################### 
# 
# 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_velc1-me
_database_code_depnum_ccdc_archive 'CCDC 2095438'
loop_
_audit_author_name
_audit_author_address
'Bernhard Weibert'
;Universitaet Konstanz
Germany
;
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 Fe2 O'
_chemical_formula_sum            'C28 H26 Fe2 O'
_chemical_formula_weight         490.19
_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                   8.992(3)
_cell_length_b                   10.149(3)
_cell_length_c                   12.791(4)
_cell_angle_alpha                77.41(2)
_cell_angle_beta                 69.79(2)
_cell_angle_gamma                86.91(2)
_cell_volume                     1068.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2696
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      1.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.5766
_exptl_absorpt_correction_T_min  0.2969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12543
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.849
_diffrn_reflns_theta_min         2.393
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
 333 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4128
_reflns_number_total             4508
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.029
_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)+(0.0354P)²+0.7534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C24(H24), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.25904(3) 0.66762(2) 0.83980(2) 0.01780(7) Uani 1 1 d . . . . .
Fe2 Fe 0.10926(3) 0.27348(2) 0.63165(2) 0.01845(7) Uani 1 1 d . . . . .
O1 O 0.40869(13) 0.49549(11) 0.61710(9) 0.0192(2) Uani 1 1 d . . . . .
H1 H 0.382941 0.468988 0.569487 0.029 Uiso 1 1 calc R U . . .
C1 C 0.34732(18) 0.40275(15) 0.72527(13) 0.0170(3) Uani 1 1 d . . . . .
C2 C 0.33591(18) 0.47895(15) 0.81736(13) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.20731(19) 0.46970(16) 0.92280(14) 0.0195(3) Uani 1 1 d . . . . .
H3 H 0.111311 0.423786 0.943237 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2514(2) 0.54279(16) 0.99109(14) 0.0217(3) Uani 1 1 d . . . . .
H4 H 0.189295 0.553140 1.063782 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4073(2) 0.59729(16) 0.92857(14) 0.0218(3) Uani 1 1 d . . . . .
H5 H 0.464545 0.649819 0.953283 0.026 Uiso 1 1 calc R U . . .
C6 C 0.46045(19) 0.55757(16) 0.82165(14) 0.0192(3) Uani 1 1 d . . . . .
H6 H 0.558673 0.578908 0.764702 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2056(2) 0.76749(17) 0.70032(15) 0.0254(4) Uani 1 1 d . . . . .
H7 H 0.217689 0.735475 0.635104 0.030 Uiso 1 1 calc R U . . .
C8 C 0.0676(2) 0.75039(17) 0.80017(16) 0.0257(4) Uani 1 1 d . . . . .
H8 H -0.025544 0.704754 0.811680 0.031 Uiso 1 1 calc R U . . .
C9 C 0.0976(2) 0.81551(17) 0.87930(16) 0.0273(4) Uani 1 1 d . . . . .
H9 H 0.027337 0.820527 0.951310 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2548(2) 0.87160(17) 0.82795(16) 0.0276(4) Uani 1 1 d . . . . .
H10 H 0.305297 0.919422 0.860956 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3212(2) 0.84179(17) 0.71758(16) 0.0269(4) Uani 1 1 d . . . . .
H11 H 0.422378 0.866605 0.665916 0.032 Uiso 1 1 calc R U . . .
C12 C 0.18467(18) 0.34944(16) 0.74160(13) 0.0176(3) Uani 1 1 d . . . . .
C13 C 0.05902(19) 0.42812(16) 0.71682(14) 0.0201(3) Uani 1 1 d . . . . .
H13 H 0.064942 0.519849 0.684068 0.024 Uiso 1 1 calc R U . . .
C14 C -0.07702(19) 0.34113(17) 0.75121(14) 0.0224(3) Uani 1 1 d . . . . .
H14 H -0.174948 0.366158 0.744609 0.027 Uiso 1 1 calc R U . . .
C15 C -0.0358(2) 0.20904(18) 0.79746(14) 0.0228(3) Uani 1 1 d . . . . .
H15 H -0.102414 0.132921 0.826528 0.027 Uiso 1 1 calc R U . . .
C16 C 0.12510(19) 0.21390(16) 0.79141(13) 0.0197(3) Uani 1 1 d . . . . .
H16 H 0.181647 0.141443 0.815673 0.024 Uiso 1 1 calc R U . . .
C17 C 0.1446(2) 0.3493(2) 0.46181(14) 0.0270(4) Uani 1 1 d . . . . .
H17 H 0.135324 0.438931 0.428176 0.032 Uiso 1 1 calc R U . . .
C18 C 0.0206(2) 0.2495(2) 0.50961(16) 0.0345(4) Uani 1 1 d . . . . .
H18 H -0.083807 0.262331 0.512467 0.041 Uiso 1 1 calc R U . . .
C19 C 0.0843(2) 0.1268(2) 0.55225(16) 0.0348(4) Uani 1 1 d . . . . .
H19 H 0.028914 0.045221 0.587825 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2480(2) 0.15068(18) 0.53096(15) 0.0274(4) Uani 1 1 d . . . . .
H20 H 0.318018 0.087594 0.550523 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2852(2) 0.28817(17) 0.47444(14) 0.0225(3) Uani 1 1 d . . . . .
H21 H 0.384098 0.330597 0.450035 0.027 Uiso 1 1 calc R U . . .
C22 C 0.45962(18) 0.28369(15) 0.73281(13) 0.0176(3) Uani 1 1 d . . . . .
C23 C 0.47436(19) 0.21931(16) 0.83645(14) 0.0210(3) Uani 1 1 d . . . . .
H23 H 0.424009 0.254020 0.901147 0.025 Uiso 1 1 calc R U . . .
C24 C 0.5638(2) 0.10337(17) 0.84440(15) 0.0229(3) Uani 1 1 d . . . . .
H24 H 0.574144 0.063348 0.914128 0.028 Uiso 1 1 calc R U . . .
C25 C 0.63789(19) 0.04609(16) 0.75026(15) 0.0219(3) Uani 1 1 d . . . . .
C26 C 0.62766(19) 0.11350(17) 0.64613(15) 0.0226(3) Uani 1 1 d . . . . .
H26 H 0.679542 0.079510 0.581269 0.027 Uiso 1 1 calc R U . . .
C27 C 0.54119(19) 0.23103(17) 0.63693(14) 0.0208(3) Uani 1 1 d . . . . .
H27 H 0.537781 0.274962 0.565968 0.025 Uiso 1 1 calc R U . . .
C28 C 0.7235(2) -0.08556(18) 0.76234(17) 0.0288(4) Uani 1 1 d . . . . .
H28A H 0.803822 -0.076838 0.794221 0.043 Uiso 1 1 calc R U . . .
H28B H 0.771908 -0.107308 0.688734 0.043 Uiso 1 1 calc R U . . .
H28C H 0.649235 -0.156181 0.811723 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 2.0461(16) . ?
Fe1 C3 2.0513(17) . ?
Fe1 C4 2.0502(17) . ?
Fe1 C5 2.0408(17) . ?
Fe1 C6 2.0459(17) . ?
Fe1 C7 2.0479(18) . ?
Fe1 C8 2.0461(18) . ?
Fe1 C9 2.0507(18) . ?
Fe1 C10 2.0418(17) . ?
Fe1 C11 2.0443(18) . ?
Fe2 C12 2.0542(16) . ?
Fe2 C13 2.0453(17) . ?
Fe2 C14 2.0444(18) . ?
Fe2 C15 2.0501(18) . ?
Fe2 C16 2.0531(17) . ?
Fe2 C17 2.0577(18) . ?
Fe2 C18 2.0438(18) . ?
Fe2 C19 2.0369(18) . ?
Fe2 C20 2.0470(18) . ?
Fe2 C21 2.0653(18) . ?
O1 H1 0.8200 . ?
O1 C1 1.4373(19) . ?
C1 C2 1.517(2) . ?
C1 C12 1.517(2) . ?
C1 C22 1.541(2) . ?
C2 C3 1.430(2) . ?
C2 C6 1.432(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.422(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.423(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.425(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.425(3) . ?
C7 C11 1.419(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.426(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.427(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.423(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.433(2) . ?
C12 C16 1.431(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.430(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.427(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.425(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.422(3) . ?
C17 C21 1.422(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.421(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.425(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.423(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(2) . ?
C22 C27 1.396(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(2) . ?
C25 C26 1.390(2) . ?
C25 C28 1.511(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(2) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C2 Fe1 C3 40.84(6) . . ?
C2 Fe1 C4 68.71(7) . . ?
C2 Fe1 C7 109.10(7) . . ?
C2 Fe1 C9 156.82(7) . . ?
C4 Fe1 C3 40.59(6) . . ?
C4 Fe1 C9 106.86(7) . . ?
C5 Fe1 C2 68.83(6) . . ?
C5 Fe1 C3 68.46(7) . . ?
C5 Fe1 C4 40.72(7) . . ?
C5 Fe1 C6 40.80(6) . . ?
C5 Fe1 C7 154.77(7) . . ?
C5 Fe1 C8 161.70(7) . . ?
C5 Fe1 C9 123.56(7) . . ?
C5 Fe1 C10 105.29(7) . . ?
C5 Fe1 C11 118.75(7) . . ?
C6 Fe1 C2 40.98(6) . . ?
C6 Fe1 C3 68.60(7) . . ?
C6 Fe1 C4 68.60(7) . . ?
C6 Fe1 C7 120.96(7) . . ?
C6 Fe1 C8 156.89(7) . . ?
C6 Fe1 C9 160.54(7) . . ?
C7 Fe1 C3 127.44(7) . . ?
C7 Fe1 C4 163.88(7) . . ?
C7 Fe1 C9 68.50(7) . . ?
C8 Fe1 C2 122.27(7) . . ?
C8 Fe1 C3 109.39(7) . . ?
C8 Fe1 C4 125.85(7) . . ?
C8 Fe1 C7 40.75(7) . . ?
C8 Fe1 C9 40.73(7) . . ?
C9 Fe1 C3 121.07(7) . . ?
C10 Fe1 C2 161.61(7) . . ?
C10 Fe1 C3 154.92(7) . . ?
C10 Fe1 C4 118.93(7) . . ?
C10 Fe1 C6 123.42(7) . . ?
C10 Fe1 C7 68.37(7) . . ?
C10 Fe1 C8 68.55(7) . . ?
C10 Fe1 C9 40.83(8) . . ?
C10 Fe1 C11 40.77(8) . . ?
C11 Fe1 C2 125.49(7) . . ?
C11 Fe1 C3 163.72(7) . . ?
C11 Fe1 C4 153.78(7) . . ?
C11 Fe1 C6 106.56(7) . . ?
C11 Fe1 C7 40.58(7) . . ?
C11 Fe1 C8 68.58(8) . . ?
C11 Fe1 C9 68.69(8) . . ?
C12 Fe2 C17 129.50(7) . . ?
C12 Fe2 C21 111.64(7) . . ?
C13 Fe2 C12 40.93(6) . . ?
C13 Fe2 C15 68.64(7) . . ?
C13 Fe2 C16 68.63(7) . . ?
C13 Fe2 C17 109.37(7) . . ?
C13 Fe2 C20 156.97(7) . . ?
C13 Fe2 C21 122.74(7) . . ?
C14 Fe2 C12 68.90(7) . . ?
C14 Fe2 C13 40.93(7) . . ?
C14 Fe2 C15 40.80(7) . . ?
C14 Fe2 C16 68.65(7) . . ?
C14 Fe2 C17 118.81(7) . . ?
C14 Fe2 C20 161.13(7) . . ?
C14 Fe2 C21 155.09(7) . . ?
C15 Fe2 C12 68.62(7) . . ?
C15 Fe2 C16 40.63(7) . . ?
C15 Fe2 C17 151.69(7) . . ?
C15 Fe2 C21 164.06(7) . . ?
C16 Fe2 C12 40.77(6) . . ?
C16 Fe2 C17 167.09(7) . . ?
C16 Fe2 C21 129.13(7) . . ?
C17 Fe2 C21 40.35(7) . . ?
C18 Fe2 C12 164.98(8) . . ?
C18 Fe2 C13 125.57(8) . . ?
C18 Fe2 C14 104.68(8) . . ?
C18 Fe2 C15 116.02(8) . . ?
C18 Fe2 C16 151.13(8) . . ?
C18 Fe2 C17 40.58(8) . . ?
C18 Fe2 C20 68.54(8) . . ?
C18 Fe2 C21 68.14(7) . . ?
C19 Fe2 C12 154.13(8) . . ?
C19 Fe2 C13 161.49(8) . . ?
C19 Fe2 C14 122.74(8) . . ?
C19 Fe2 C15 104.22(8) . . ?
C19 Fe2 C16 117.78(8) . . ?
C19 Fe2 C17 68.36(8) . . ?
C19 Fe2 C18 40.76(9) . . ?
C19 Fe2 C20 40.84(8) . . ?
C19 Fe2 C21 68.27(7) . . ?
C20 Fe2 C12 121.77(7) . . ?
C20 Fe2 C15 124.85(7) . . ?
C20 Fe2 C16 108.30(7) . . ?
C20 Fe2 C17 68.23(8) . . ?
C20 Fe2 C21 40.49(7) . . ?
C1 O1 H1 109.5 . . ?
O1 C1 C2 107.59(12) . . ?
O1 C1 C12 110.14(13) . . ?
O1 C1 C22 110.58(12) . . ?
C2 C1 C22 109.03(13) . . ?
C12 C1 C2 109.99(13) . . ?
C12 C1 C22 109.48(13) . . ?
C1 C2 Fe1 132.55(11) . . ?
C3 C2 Fe1 69.78(9) . . ?
C3 C2 C1 125.91(14) . . ?
C3 C2 C6 107.56(14) . . ?
C6 C2 Fe1 69.51(9) . . ?
C6 C2 C1 125.99(14) . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 69.38(9) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Fe1 69.67(9) . . ?
C4 C3 C2 108.28(14) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4 126.5 . . ?
C3 C4 Fe1 69.75(9) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 107.96(14) . . ?
C5 C4 Fe1 69.28(10) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 125.9 . . ?
C4 C5 Fe1 69.99(10) . . ?
C4 C5 H5 125.9 . . ?
C4 C5 C6 108.28(14) . . ?
C6 C5 Fe1 69.79(9) . . ?
C6 C5 H5 125.9 . . ?
Fe1 C6 H6 126.6 . . ?
C2 C6 Fe1 69.52(9) . . ?
C2 C6 H6 126.0 . . ?
C5 C6 Fe1 69.41(9) . . ?
C5 C6 C2 107.91(14) . . ?
C5 C6 H6 126.0 . . ?
Fe1 C7 H7 126.6 . . ?
C8 C7 Fe1 69.56(10) . . ?
C8 C7 H7 125.9 . . ?
C11 C7 Fe1 69.58(10) . . ?
C11 C7 H7 125.9 . . ?
C11 C7 C8 108.23(16) . . ?
Fe1 C8 H8 126.1 . . ?
C7 C8 Fe1 69.69(10) . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 108.01(16) . . ?
C9 C8 Fe1 69.81(10) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 126.6 . . ?
C8 C9 Fe1 69.46(10) . . ?
C8 C9 H9 126.2 . . ?
C8 C9 C10 107.59(16) . . ?
C10 C9 Fe1 69.25(10) . . ?
C10 C9 H9 126.2 . . ?
Fe1 C10 H10 126.1 . . ?
C9 C10 Fe1 69.92(10) . . ?
C9 C10 H10 125.9 . . ?
C11 C10 Fe1 69.71(10) . . ?
C11 C10 C9 108.27(16) . . ?
C11 C10 H10 125.9 . . ?
Fe1 C11 H11 126.2 . . ?
C7 C11 Fe1 69.85(10) . . ?
C7 C11 C10 107.89(16) . . ?
C7 C11 H11 126.1 . . ?
C10 C11 Fe1 69.52(10) . . ?
C10 C11 H11 126.1 . . ?
C1 C12 Fe2 129.65(11) . . ?
C13 C12 Fe2 69.20(9) . . ?
C13 C12 C1 125.96(14) . . ?
C16 C12 Fe2 69.58(9) . . ?
C16 C12 C1 126.36(14) . . ?
C16 C12 C13 107.56(14) . . ?
Fe2 C13 H13 126.3 . . ?
C12 C13 Fe2 69.87(9) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 Fe2 69.50(9) . . ?
C14 C13 C12 108.15(14) . . ?
C14 C13 H13 125.9 . . ?
Fe2 C14 H14 126.1 . . ?
C13 C14 Fe2 69.57(9) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 Fe2 69.81(10) . . ?
C15 C14 C13 107.83(15) . . ?
C15 C14 H14 126.1 . . ?
Fe2 C15 H15 126.5 . . ?
C14 C15 Fe2 69.39(10) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 Fe2 69.80(10) . . ?
C16 C15 C14 108.23(15) . . ?
C16 C15 H15 125.9 . . ?
Fe2 C16 H16 126.5 . . ?
C12 C16 Fe2 69.66(9) . . ?
C12 C16 H16 125.9 . . ?
C15 C16 Fe2 69.57(10) . . ?
C15 C16 C12 108.24(15) . . ?
C15 C16 H16 125.9 . . ?
Fe2 C17 H17 126.3 . . ?
C18 C17 Fe2 69.19(10) . . ?
C18 C17 H17 126.0 . . ?
C21 C17 Fe2 70.11(10) . . ?
C21 C17 H17 126.0 . . ?
C21 C17 C18 108.06(17) . . ?
Fe2 C18 H18 126.0 . . ?
C17 C18 Fe2 70.23(10) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 Fe2 69.36(11) . . ?
C19 C18 C17 107.99(17) . . ?
C19 C18 H18 126.0 . . ?
Fe2 C19 H19 125.8 . . ?
C18 C19 Fe2 69.88(11) . . ?
C18 C19 H19 126.0 . . ?
C18 C19 C20 108.07(17) . . ?
C20 C19 Fe2 69.96(10) . . ?
C20 C19 H19 126.0 . . ?
Fe2 C20 H20 125.9 . . ?
C19 C20 Fe2 69.20(10) . . ?
C19 C20 H20 126.1 . . ?
C21 C20 Fe2 70.45(10) . . ?
C21 C20 C19 107.86(17) . . ?
C21 C20 H20 126.1 . . ?
Fe2 C21 H21 127.0 . . ?
C17 C21 Fe2 69.54(10) . . ?
C17 C21 C20 108.03(16) . . ?
C17 C21 H21 126.0 . . ?
C20 C21 Fe2 69.06(10) . . ?
C20 C21 H21 126.0 . . ?
C23 C22 C1 121.21(14) . . ?
C23 C22 C27 117.90(15) . . ?
C27 C22 C1 120.74(14) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.75(15) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.51(16) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C28 120.81(16) . . ?
C26 C25 C24 117.47(15) . . ?
C26 C25 C28 121.71(16) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.33(15) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.89(15) . . ?
C26 C27 H27 119.6 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
Fe1 C2 C3 C4 -58.98(11) . . . . ?
Fe1 C2 C6 C5 58.98(11) . . . . ?
Fe1 C3 C4 C5 -58.94(12) . . . . ?
Fe1 C4 C5 C6 -59.51(11) . . . . ?
Fe1 C5 C6 C2 -59.05(11) . . . . ?
Fe1 C7 C8 C9 59.52(12) . . . . ?
Fe1 C7 C11 C10 -59.33(12) . . . . ?
Fe1 C8 C9 C10 58.96(12) . . . . ?
Fe1 C9 C10 C11 59.37(12) . . . . ?
Fe1 C10 C11 C7 59.53(12) . . . . ?
Fe2 C12 C13 C14 59.16(11) . . . . ?
Fe2 C12 C16 C15 -59.06(11) . . . . ?
Fe2 C13 C14 C15 59.56(11) . . . . ?
Fe2 C14 C15 C16 59.19(11) . . . . ?
Fe2 C15 C16 C12 59.11(11) . . . . ?
Fe2 C17 C18 C19 -59.30(12) . . . . ?
Fe2 C17 C21 C20 58.50(12) . . . . ?
Fe2 C18 C19 C20 -59.78(12) . . . . ?
Fe2 C19 C20 C21 -60.10(12) . . . . ?
Fe2 C20 C21 C17 -58.79(12) . . . . ?
O1 C1 C2 Fe1 42.89(19) . . . . ?
O1 C1 C2 C3 137.79(15) . . . . ?
O1 C1 C2 C6 -51.7(2) . . . . ?
O1 C1 C12 Fe2 47.65(18) . . . . ?
O1 C1 C12 C13 -44.1(2) . . . . ?
O1 C1 C12 C16 140.36(15) . . . . ?
O1 C1 C22 C23 148.56(14) . . . . ?
O1 C1 C22 C27 -36.0(2) . . . . ?
C1 C2 C3 Fe1 -128.53(15) . . . . ?
C1 C2 C3 C4 172.48(14) . . . . ?
C1 C2 C6 Fe1 128.37(15) . . . . ?
C1 C2 C6 C5 -172.65(14) . . . . ?
C1 C12 C13 Fe2 124.59(15) . . . . ?
C1 C12 C13 C14 -176.25(14) . . . . ?
C1 C12 C16 Fe2 -124.85(15) . . . . ?
C1 C12 C16 C15 176.10(14) . . . . ?
C1 C22 C23 C24 173.48(15) . . . . ?
C1 C22 C27 C26 -172.18(14) . . . . ?
C2 C1 C12 Fe2 166.08(11) . . . . ?
C2 C1 C12 C13 74.28(19) . . . . ?
C2 C1 C12 C16 -101.21(17) . . . . ?
C2 C1 C22 C23 30.5(2) . . . . ?
C2 C1 C22 C27 -154.14(14) . . . . ?
C2 C3 C4 Fe1 58.81(11) . . . . ?
C2 C3 C4 C5 -0.13(18) . . . . ?
C3 C2 C6 Fe1 -59.64(11) . . . . ?
C3 C2 C6 C5 -0.66(17) . . . . ?
C3 C4 C5 Fe1 59.23(11) . . . . ?
C3 C4 C5 C6 -0.28(18) . . . . ?
C4 C5 C6 Fe1 59.64(12) . . . . ?
C4 C5 C6 C2 0.59(18) . . . . ?
C6 C2 C3 Fe1 59.47(11) . . . . ?
C6 C2 C3 C4 0.49(17) . . . . ?
C7 C8 C9 Fe1 -59.44(12) . . . . ?
C7 C8 C9 C10 -0.48(19) . . . . ?
C8 C7 C11 Fe1 59.00(12) . . . . ?
C8 C7 C11 C10 -0.33(19) . . . . ?
C8 C9 C10 Fe1 -59.09(12) . . . . ?
C8 C9 C10 C11 0.28(19) . . . . ?
C9 C10 C11 Fe1 -59.50(12) . . . . ?
C9 C10 C11 C7 0.03(19) . . . . ?
C11 C7 C8 Fe1 -59.01(12) . . . . ?
C11 C7 C8 C9 0.51(19) . . . . ?
C12 C1 C2 Fe1 -77.09(17) . . . . ?
C12 C1 C2 C3 17.8(2) . . . . ?
C12 C1 C2 C6 -171.64(14) . . . . ?
C12 C1 C22 C23 -89.91(17) . . . . ?
C12 C1 C22 C27 85.49(18) . . . . ?
C12 C13 C14 Fe2 -59.39(11) . . . . ?
C12 C13 C14 C15 0.17(18) . . . . ?
C13 C12 C16 Fe2 58.98(11) . . . . ?
C13 C12 C16 C15 -0.08(17) . . . . ?
C13 C14 C15 Fe2 -59.41(11) . . . . ?
C13 C14 C15 C16 -0.22(18) . . . . ?
C14 C15 C16 Fe2 -58.93(11) . . . . ?
C14 C15 C16 C12 0.18(18) . . . . ?
C16 C12 C13 Fe2 -59.22(11) . . . . ?
C16 C12 C13 C14 -0.06(17) . . . . ?
C17 C18 C19 Fe2 59.85(12) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C18 C17 C21 Fe2 -58.98(12) . . . . ?
C18 C17 C21 C20 -0.48(19) . . . . ?
C18 C19 C20 Fe2 59.73(12) . . . . ?
C18 C19 C20 C21 -0.37(19) . . . . ?
C19 C20 C21 Fe2 59.31(12) . . . . ?
C19 C20 C21 C17 0.52(19) . . . . ?
C21 C17 C18 Fe2 59.55(12) . . . . ?
C21 C17 C18 C19 0.3(2) . . . . ?
C22 C1 C2 Fe1 162.85(12) . . . . ?
C22 C1 C2 C3 -102.25(17) . . . . ?
C22 C1 C2 C6 68.30(19) . . . . ?
C22 C1 C12 Fe2 -74.14(17) . . . . ?
C22 C1 C12 C13 -165.94(14) . . . . ?
C22 C1 C12 C16 18.6(2) . . . . ?
C22 C23 C24 C25 -1.6(3) . . . . ?
C23 C22 C27 C26 3.4(2) . . . . ?
C23 C24 C25 C26 3.9(2) . . . . ?
C23 C24 C25 C28 -175.15(16) . . . . ?
C24 C25 C26 C27 -2.5(2) . . . . ?
C25 C26 C27 C22 -1.1(3) . . . . ?
C27 C22 C23 C24 -2.0(2) . . . . ?
C28 C25 C26 C27 176.48(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lc50f1
_database_code_depnum_ccdc_archive 'CCDC 2095442'
loop_
_audit_author_name
_audit_author_address
'Bernhard Weibert'
;Universitaet Konstanz
Germany
;
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H23 F13 Fe2 O'
_chemical_formula_sum            'C33 H23 F13 Fe2 O'
_chemical_formula_weight         794.21
_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'
F F 0.0171 0.0103 '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                   7.3454(4)
_cell_length_b                   9.8358(5)
_cell_length_c                   21.9928(10)
_cell_angle_alpha                76.924(4)
_cell_angle_beta                 82.001(4)
_cell_angle_gamma                76.922(4)
_cell_volume                     1501.10(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      1.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.7365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15468
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      '252 frames, detector distance = 80 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5366
_reflns_number_total             6867
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.179
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+3.0986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C24(H24), C26(H26), C27(H27)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.28010(6) -0.09462(4) 0.78261(2) 0.01753(10) Uani 1 1 d . . . . .
Fe2 Fe -0.23888(5) 0.27602(4) 0.94143(2) 0.01499(9) Uani 1 1 d . . . . .
F1 F 0.1084(2) 0.73056(16) 0.65135(8) 0.0246(4) Uani 1 1 d . . . . .
F2 F 0.3206(2) 0.67895(18) 0.71808(8) 0.0265(4) Uani 1 1 d . . . . .
F3 F 0.3220(2) 0.55258(18) 0.58177(8) 0.0262(4) Uani 1 1 d . . . . .
F4 F 0.5267(2) 0.47575(18) 0.65095(8) 0.0292(4) Uani 1 1 d . . . . .
F5 F 0.3839(3) 0.83353(18) 0.58240(9) 0.0362(5) Uani 1 1 d . . . . .
F6 F 0.6232(3) 0.7202(2) 0.63411(8) 0.0361(5) Uani 1 1 d . . . . .
F7 F 0.5096(3) 0.7181(2) 0.48625(8) 0.0389(5) Uani 1 1 d . . . . .
F8 F 0.7107(3) 0.54997(19) 0.53760(9) 0.0375(5) Uani 1 1 d . . . . .
F9 F 0.7023(3) 0.9126(2) 0.51982(9) 0.0426(5) Uani 1 1 d . . . . .
F10 F 0.9176(3) 0.7247(3) 0.54796(9) 0.0454(5) Uani 1 1 d . . . . .
F11 F 0.7418(3) 0.8607(3) 0.40344(9) 0.0531(6) Uani 1 1 d . . . . .
F12 F 0.9276(3) 0.6597(3) 0.43161(10) 0.0552(6) Uani 1 1 d . . . . .
F13 F 1.0057(3) 0.8549(3) 0.43456(10) 0.0576(7) Uani 1 1 d . . . . .
O1 O 0.0523(3) 0.03762(19) 0.84361(9) 0.0188(4) Uani 1 1 d . . . . .
H1 H 0.019912 -0.041550 0.850707 0.028 Uiso 1 1 calc R U . . .
C1 C -0.0923(4) 0.1464(3) 0.81396(11) 0.0155(5) Uani 1 1 d . . . . .
C2 C -0.1791(4) 0.0881(3) 0.76933(12) 0.0163(5) Uani 1 1 d . . . . .
C3 C -0.0793(4) 0.0019(3) 0.72622(12) 0.0194(5) Uani 1 1 d . . . . .
H3 H 0.052126 -0.034931 0.722845 0.023 Uiso 1 1 calc R U . . .
C4 C -0.2101(4) -0.0193(3) 0.68946(12) 0.0227(6) Uani 1 1 d . . . . .
H4 H -0.181901 -0.073044 0.657281 0.027 Uiso 1 1 calc R U . . .
C5 C -0.3915(4) 0.0541(3) 0.70909(13) 0.0230(6) Uani 1 1 d . . . . .
H5 H -0.505388 0.058108 0.692293 0.028 Uiso 1 1 calc R U . . .
C6 C -0.3719(4) 0.1204(3) 0.75824(12) 0.0187(5) Uani 1 1 d . . . . .
H6 H -0.470645 0.176563 0.779996 0.022 Uiso 1 1 calc R U . . .
C7 C -0.2334(4) -0.2210(3) 0.86955(13) 0.0252(6) Uani 1 1 d . . . . .
H7 H -0.160465 -0.207061 0.899204 0.030 Uiso 1 1 calc R U . . .
C8 C -0.4283(4) -0.1655(3) 0.86505(13) 0.0252(6) Uani 1 1 d . . . . .
H8 H -0.508438 -0.107185 0.890987 0.030 Uiso 1 1 calc R U . . .
C9 C -0.4825(5) -0.2126(3) 0.81478(14) 0.0298(7) Uani 1 1 d . . . . .
H9 H -0.605148 -0.191838 0.801407 0.036 Uiso 1 1 calc R U . . .
C10 C -0.3208(5) -0.2960(3) 0.78840(14) 0.0318(7) Uani 1 1 d . . . . .
H10 H -0.316067 -0.340907 0.754094 0.038 Uiso 1 1 calc R U . . .
C11 C -0.1671(5) -0.3011(3) 0.82179(14) 0.0296(7) Uani 1 1 d . . . . .
H11 H -0.041637 -0.349541 0.813683 0.035 Uiso 1 1 calc R U . . .
C12 C -0.2445(4) 0.1997(3) 0.86255(12) 0.0160(5) Uani 1 1 d . . . . .
C13 C -0.3537(4) 0.3404(3) 0.85756(12) 0.0173(5) Uani 1 1 d . . . . .
H13 H -0.333977 0.420620 0.825944 0.021 Uiso 1 1 calc R U . . .
C14 C -0.4984(4) 0.3402(3) 0.90846(13) 0.0210(6) Uani 1 1 d . . . . .
H14 H -0.591996 0.419954 0.916322 0.025 Uiso 1 1 calc R U . . .
C15 C -0.4773(4) 0.2000(3) 0.94502(13) 0.0216(6) Uani 1 1 d . . . . .
H15 H -0.553586 0.169514 0.981944 0.026 Uiso 1 1 calc R U . . .
C16 C -0.3217(4) 0.1127(3) 0.91670(12) 0.0177(5) Uani 1 1 d . . . . .
H16 H -0.276922 0.013673 0.931304 0.021 Uiso 1 1 calc R U . . .
C17 C 0.0288(4) 0.2317(3) 0.96650(13) 0.0224(6) Uani 1 1 d . . . . .
H17 H 0.132199 0.168477 0.950266 0.027 Uiso 1 1 calc R U . . .
C18 C -0.0262(4) 0.3797(3) 0.94200(12) 0.0203(5) Uani 1 1 d . . . . .
H18 H 0.034546 0.432948 0.906657 0.024 Uiso 1 1 calc R U . . .
C19 C -0.1887(4) 0.4348(3) 0.97973(13) 0.0223(6) Uani 1 1 d . . . . .
H19 H -0.255677 0.530789 0.973772 0.027 Uiso 1 1 calc R U . . .
C20 C -0.2321(4) 0.3199(3) 1.02784(12) 0.0217(6) Uani 1 1 d . . . . .
H20 H -0.332953 0.325874 1.059888 0.026 Uiso 1 1 calc R U . . .
C21 C -0.0978(4) 0.1944(3) 1.01949(13) 0.0247(6) Uani 1 1 d . . . . .
H21 H -0.093626 0.102031 1.044940 0.030 Uiso 1 1 calc R U . . .
C22 C 0.0015(4) 0.2685(3) 0.77737(12) 0.0155(5) Uani 1 1 d . . . . .
C23 C 0.1542(4) 0.2984(3) 0.79878(12) 0.0174(5) Uani 1 1 d . . . . .
H23 H 0.204455 0.240142 0.835747 0.021 Uiso 1 1 calc R U . . .
C24 C 0.2348(4) 0.4129(3) 0.76669(12) 0.0194(5) Uani 1 1 d . . . . .
H24 H 0.340241 0.431856 0.781461 0.023 Uiso 1 1 calc R U . . .
C25 C 0.1605(4) 0.4991(3) 0.71312(12) 0.0175(5) Uani 1 1 d . . . . .
C26 C 0.0082(4) 0.4697(3) 0.69096(12) 0.0200(5) Uani 1 1 d . . . . .
H26 H -0.041890 0.527975 0.653987 0.024 Uiso 1 1 calc R U . . .
C27 C -0.0703(4) 0.3548(3) 0.72300(12) 0.0197(5) Uani 1 1 d . . . . .
H27 H -0.174087 0.334788 0.707704 0.024 Uiso 1 1 calc R U . . .
C28 C 0.2433(4) 0.6242(3) 0.67861(12) 0.0190(5) Uani 1 1 d . . . . .
C29 C 0.3999(4) 0.5891(3) 0.62605(12) 0.0190(5) Uani 1 1 d . . . . .
C30 C 0.5060(4) 0.7100(3) 0.59400(13) 0.0215(6) Uani 1 1 d . . . . .
C31 C 0.6247(4) 0.6873(3) 0.53182(13) 0.0230(6) Uani 1 1 d . . . . .
C32 C 0.7769(4) 0.7791(3) 0.51150(14) 0.0275(6) Uani 1 1 d . . . . .
C33 C 0.8641(5) 0.7886(4) 0.44337(15) 0.0365(8) 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 C2 2.043(3) . ?
Fe1 C3 2.051(3) . ?
Fe1 C4 2.050(3) . ?
Fe1 C5 2.045(3) . ?
Fe1 C6 2.038(3) . ?
Fe1 C7 2.057(3) . ?
Fe1 C8 2.045(3) . ?
Fe1 C9 2.043(3) . ?
Fe1 C10 2.042(3) . ?
Fe1 C11 2.049(3) . ?
Fe2 C12 2.049(2) . ?
Fe2 C13 2.044(3) . ?
Fe2 C14 2.047(3) . ?
Fe2 C15 2.040(3) . ?
Fe2 C16 2.044(2) . ?
Fe2 C17 2.040(3) . ?
Fe2 C18 2.053(3) . ?
Fe2 C19 2.056(3) . ?
Fe2 C20 2.051(3) . ?
Fe2 C21 2.040(3) . ?
F1 C28 1.360(3) . ?
F2 C28 1.361(3) . ?
F3 C29 1.346(3) . ?
F4 C29 1.344(3) . ?
F5 C30 1.332(3) . ?
F6 C30 1.349(3) . ?
F7 C31 1.339(3) . ?
F8 C31 1.340(3) . ?
F9 C32 1.346(4) . ?
F10 C32 1.336(4) . ?
F11 C33 1.315(4) . ?
F12 C33 1.319(4) . ?
F13 C33 1.318(4) . ?
O1 H1 0.8400 . ?
O1 C1 1.435(3) . ?
C1 C2 1.514(3) . ?
C1 C12 1.524(3) . ?
C1 C22 1.532(4) . ?
C2 C3 1.430(3) . ?
C2 C6 1.422(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.420(4) . ?
C7 C11 1.421(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.426(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.415(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.415(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.422(4) . ?
C12 C16 1.429(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.432(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.417(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.425(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.418(4) . ?
C17 C21 1.420(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.429(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.423(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.426(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(4) . ?
C22 C27 1.394(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C25 C26 1.391(4) . ?
C25 C28 1.499(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.552(4) . ?
C29 C30 1.551(4) . ?
C30 C31 1.549(4) . ?
C31 C32 1.549(4) . ?
C32 C33 1.536(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C3 40.90(10) . . ?
C2 Fe1 C4 68.56(10) . . ?
C2 Fe1 C5 68.66(11) . . ?
C2 Fe1 C7 111.86(11) . . ?
C2 Fe1 C8 120.74(11) . . ?
C2 Fe1 C9 152.37(12) . . ?
C2 Fe1 C11 131.06(12) . . ?
C3 Fe1 C7 122.94(12) . . ?
C4 Fe1 C3 40.38(11) . . ?
C4 Fe1 C7 154.72(12) . . ?
C5 Fe1 C3 68.29(11) . . ?
C5 Fe1 C4 40.70(12) . . ?
C5 Fe1 C7 164.54(12) . . ?
C5 Fe1 C11 150.57(12) . . ?
C6 Fe1 C2 40.79(11) . . ?
C6 Fe1 C3 68.45(11) . . ?
C6 Fe1 C4 68.44(11) . . ?
C6 Fe1 C5 40.72(10) . . ?
C6 Fe1 C7 129.54(11) . . ?
C6 Fe1 C8 107.64(12) . . ?
C6 Fe1 C9 116.24(13) . . ?
C6 Fe1 C10 149.42(13) . . ?
C6 Fe1 C11 168.44(12) . . ?
C8 Fe1 C3 156.22(11) . . ?
C8 Fe1 C4 162.02(12) . . ?
C8 Fe1 C5 125.01(12) . . ?
C8 Fe1 C7 40.52(12) . . ?
C8 Fe1 C11 68.23(13) . . ?
C9 Fe1 C3 162.62(11) . . ?
C9 Fe1 C4 123.74(12) . . ?
C9 Fe1 C5 103.71(13) . . ?
C9 Fe1 C7 68.35(13) . . ?
C9 Fe1 C8 40.84(11) . . ?
C9 Fe1 C11 68.27(14) . . ?
C10 Fe1 C2 167.00(13) . . ?
C10 Fe1 C3 127.37(12) . . ?
C10 Fe1 C4 105.64(12) . . ?
C10 Fe1 C5 115.11(12) . . ?
C10 Fe1 C7 68.10(12) . . ?
C10 Fe1 C8 68.29(12) . . ?
C10 Fe1 C9 40.54(14) . . ?
C10 Fe1 C11 40.48(13) . . ?
C11 Fe1 C3 110.66(12) . . ?
C11 Fe1 C4 118.90(12) . . ?
C11 Fe1 C7 40.49(11) . . ?
C12 Fe2 C18 116.95(11) . . ?
C12 Fe2 C19 148.09(11) . . ?
C12 Fe2 C20 170.97(11) . . ?
C13 Fe2 C12 40.67(10) . . ?
C13 Fe2 C14 40.99(11) . . ?
C13 Fe2 C18 110.83(11) . . ?
C13 Fe2 C19 116.05(11) . . ?
C13 Fe2 C20 146.42(11) . . ?
C14 Fe2 C12 68.74(10) . . ?
C14 Fe2 C18 133.40(12) . . ?
C14 Fe2 C19 108.64(11) . . ?
C14 Fe2 C20 113.70(11) . . ?
C15 Fe2 C12 68.91(10) . . ?
C15 Fe2 C13 68.72(11) . . ?
C15 Fe2 C14 40.58(11) . . ?
C15 Fe2 C16 40.86(11) . . ?
C15 Fe2 C17 145.92(12) . . ?
C15 Fe2 C18 171.09(11) . . ?
C15 Fe2 C19 130.88(11) . . ?
C15 Fe2 C20 106.90(11) . . ?
C15 Fe2 C21 113.35(12) . . ?
C16 Fe2 C12 40.88(10) . . ?
C16 Fe2 C13 68.50(11) . . ?
C16 Fe2 C14 68.44(11) . . ?
C16 Fe2 C18 147.88(11) . . ?
C16 Fe2 C19 170.02(11) . . ?
C16 Fe2 C20 130.89(11) . . ?
C17 Fe2 C12 110.16(11) . . ?
C17 Fe2 C13 133.94(11) . . ?
C17 Fe2 C14 173.20(12) . . ?
C17 Fe2 C16 115.45(11) . . ?
C17 Fe2 C18 40.55(11) . . ?
C17 Fe2 C19 68.51(12) . . ?
C17 Fe2 C20 68.50(12) . . ?
C18 Fe2 C19 40.71(11) . . ?
C20 Fe2 C18 68.27(11) . . ?
C20 Fe2 C19 40.55(11) . . ?
C21 Fe2 C12 132.51(11) . . ?
C21 Fe2 C13 172.55(11) . . ?
C21 Fe2 C14 144.89(12) . . ?
C21 Fe2 C16 108.03(11) . . ?
C21 Fe2 C17 40.72(12) . . ?
C21 Fe2 C18 68.31(11) . . ?
C21 Fe2 C19 68.49(12) . . ?
C21 Fe2 C20 40.78(12) . . ?
C1 O1 H1 109.5 . . ?
O1 C1 C2 109.8(2) . . ?
O1 C1 C12 110.9(2) . . ?
O1 C1 C22 106.9(2) . . ?
C2 C1 C12 109.3(2) . . ?
C2 C1 C22 109.8(2) . . ?
C12 C1 C22 110.0(2) . . ?
C1 C2 Fe1 130.51(18) . . ?
C3 C2 Fe1 69.86(15) . . ?
C3 C2 C1 126.0(2) . . ?
C6 C2 Fe1 69.45(15) . . ?
C6 C2 C1 126.3(2) . . ?
C6 C2 C3 107.5(2) . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 69.24(15) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Fe1 69.78(16) . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4 126.3 . . ?
C3 C4 Fe1 69.84(15) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.1(2) . . ?
C5 C4 Fe1 69.45(16) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 126.2 . . ?
C4 C5 Fe1 69.85(16) . . ?
C4 C5 H5 126.1 . . ?
C6 C5 Fe1 69.40(15) . . ?
C6 C5 C4 107.9(2) . . ?
C6 C5 H5 126.1 . . ?
Fe1 C6 H6 126.1 . . ?
C2 C6 Fe1 69.76(15) . . ?
C2 C6 H6 125.8 . . ?
C5 C6 Fe1 69.88(15) . . ?
C5 C6 C2 108.3(2) . . ?
C5 C6 H6 125.8 . . ?
Fe1 C7 H7 126.8 . . ?
C8 C7 Fe1 69.26(16) . . ?
C8 C7 H7 126.1 . . ?
C8 C7 C11 107.8(3) . . ?
C11 C7 Fe1 69.45(16) . . ?
C11 C7 H7 126.1 . . ?
Fe1 C8 H8 125.8 . . ?
C7 C8 Fe1 70.22(16) . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 108.0(3) . . ?
C9 C8 Fe1 69.54(16) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 126.1 . . ?
C8 C9 Fe1 69.62(16) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 Fe1 69.69(18) . . ?
C10 C9 C8 107.7(3) . . ?
C10 C9 H9 126.2 . . ?
Fe1 C10 H10 126.0 . . ?
C9 C10 Fe1 69.78(17) . . ?
C9 C10 H10 125.8 . . ?
C9 C10 C11 108.5(3) . . ?
C11 C10 Fe1 70.02(16) . . ?
C11 C10 H10 125.8 . . ?
Fe1 C11 H11 126.0 . . ?
C7 C11 Fe1 70.06(16) . . ?
C7 C11 H11 126.0 . . ?
C10 C11 Fe1 69.50(17) . . ?
C10 C11 C7 108.0(3) . . ?
C10 C11 H11 126.0 . . ?
C1 C12 Fe2 133.25(18) . . ?
C13 C12 Fe2 69.47(14) . . ?
C13 C12 C1 126.2(2) . . ?
C13 C12 C16 107.6(2) . . ?
C16 C12 Fe2 69.36(14) . . ?
C16 C12 C1 125.7(2) . . ?
Fe2 C13 H13 126.2 . . ?
C12 C13 Fe2 69.86(14) . . ?
C12 C13 H13 125.9 . . ?
C12 C13 C14 108.2(2) . . ?
C14 C13 Fe2 69.63(15) . . ?
C14 C13 H13 125.9 . . ?
Fe2 C14 H14 126.7 . . ?
C13 C14 Fe2 69.37(15) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 Fe2 69.43(16) . . ?
C15 C14 C13 107.9(2) . . ?
C15 C14 H14 126.0 . . ?
Fe2 C15 H15 125.9 . . ?
C14 C15 Fe2 70.00(15) . . ?
C14 C15 H15 126.0 . . ?
C14 C15 C16 108.1(2) . . ?
C16 C15 Fe2 69.72(15) . . ?
C16 C15 H15 126.0 . . ?
Fe2 C16 H16 126.5 . . ?
C12 C16 Fe2 69.76(14) . . ?
C12 C16 H16 125.9 . . ?
C15 C16 Fe2 69.42(15) . . ?
C15 C16 C12 108.2(2) . . ?
C15 C16 H16 125.9 . . ?
Fe2 C17 H17 125.8 . . ?
C18 C17 Fe2 70.19(16) . . ?
C18 C17 H17 125.9 . . ?
C18 C17 C21 108.1(3) . . ?
C21 C17 Fe2 69.61(16) . . ?
C21 C17 H17 125.9 . . ?
Fe2 C18 H18 126.6 . . ?
C17 C18 Fe2 69.26(15) . . ?
C17 C18 H18 125.9 . . ?
C17 C18 C19 108.1(2) . . ?
C19 C18 Fe2 69.76(15) . . ?
C19 C18 H18 125.9 . . ?
Fe2 C19 H19 126.3 . . ?
C18 C19 Fe2 69.53(15) . . ?
C18 C19 H19 126.2 . . ?
C20 C19 Fe2 69.55(15) . . ?
C20 C19 C18 107.7(3) . . ?
C20 C19 H19 126.2 . . ?
Fe2 C20 H20 126.5 . . ?
C19 C20 Fe2 69.90(15) . . ?
C19 C20 H20 126.0 . . ?
C19 C20 C21 108.0(2) . . ?
C21 C20 Fe2 69.17(15) . . ?
C21 C20 H20 126.0 . . ?
Fe2 C21 H21 125.9 . . ?
C17 C21 Fe2 69.67(16) . . ?
C17 C21 C20 108.1(3) . . ?
C17 C21 H21 126.0 . . ?
C20 C21 Fe2 70.04(16) . . ?
C20 C21 H21 126.0 . . ?
C23 C22 C1 120.9(2) . . ?
C23 C22 C27 118.9(2) . . ?
C27 C22 C1 120.1(2) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 C28 120.5(2) . . ?
C26 C25 C28 119.5(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.7(2) . . ?
C26 C27 H27 119.6 . . ?
F1 C28 F2 107.0(2) . . ?
F1 C28 C25 110.5(2) . . ?
F1 C28 C29 107.1(2) . . ?
F2 C28 C25 111.4(2) . . ?
F2 C28 C29 106.5(2) . . ?
C25 C28 C29 113.9(2) . . ?
F3 C29 C28 108.1(2) . . ?
F3 C29 C30 108.4(2) . . ?
F4 C29 F3 108.3(2) . . ?
F4 C29 C28 108.1(2) . . ?
F4 C29 C30 107.9(2) . . ?
C30 C29 C28 116.0(2) . . ?
F5 C30 F6 108.3(2) . . ?
F5 C30 C29 109.7(2) . . ?
F5 C30 C31 108.2(2) . . ?
F6 C30 C29 108.1(2) . . ?
F6 C30 C31 107.7(2) . . ?
C31 C30 C29 114.8(2) . . ?
F7 C31 F8 108.1(2) . . ?
F7 C31 C30 108.7(2) . . ?
F7 C31 C32 108.5(2) . . ?
F8 C31 C30 109.3(2) . . ?
F8 C31 C32 108.0(2) . . ?
C30 C31 C32 114.1(2) . . ?
F9 C32 C31 109.0(2) . . ?
F9 C32 C33 107.8(3) . . ?
F10 C32 F9 108.4(3) . . ?
F10 C32 C31 108.8(2) . . ?
F10 C32 C33 106.7(3) . . ?
C33 C32 C31 115.8(3) . . ?
F11 C33 F12 109.3(3) . . ?
F11 C33 F13 107.9(3) . . ?
F11 C33 C32 111.5(3) . . ?
F12 C33 C32 110.1(3) . . ?
F13 C33 F12 108.5(3) . . ?
F13 C33 C32 109.5(3) . . ?

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 C2 C3 C4 59.09(19) . . . . ?
Fe1 C2 C6 C5 -59.43(19) . . . . ?
Fe1 C3 C4 C5 59.1(2) . . . . ?
Fe1 C4 C5 C6 59.21(19) . . . . ?
Fe1 C5 C6 C2 59.36(19) . . . . ?
Fe1 C7 C8 C9 59.5(2) . . . . ?
Fe1 C7 C11 C10 -59.3(2) . . . . ?
Fe1 C8 C9 C10 59.5(2) . . . . ?
Fe1 C9 C10 C11 59.6(2) . . . . ?
Fe1 C10 C11 C7 59.7(2) . . . . ?
Fe2 C12 C13 C14 -59.29(18) . . . . ?
Fe2 C12 C16 C15 58.93(18) . . . . ?
Fe2 C13 C14 C15 -58.90(18) . . . . ?
Fe2 C14 C15 C16 -59.55(18) . . . . ?
Fe2 C15 C16 C12 -59.14(18) . . . . ?
Fe2 C17 C18 C19 59.12(19) . . . . ?
Fe2 C17 C21 C20 -59.75(19) . . . . ?
Fe2 C18 C19 C20 59.31(19) . . . . ?
Fe2 C19 C20 C21 58.87(19) . . . . ?
Fe2 C20 C21 C17 59.51(19) . . . . ?
F1 C28 C29 F3 -57.7(3) . . . . ?
F1 C28 C29 F4 -174.6(2) . . . . ?
F1 C28 C29 C30 64.2(3) . . . . ?
F2 C28 C29 F3 -171.9(2) . . . . ?
F2 C28 C29 F4 71.1(3) . . . . ?
F2 C28 C29 C30 -50.1(3) . . . . ?
F3 C29 C30 F5 78.2(3) . . . . ?
F3 C29 C30 F6 -163.9(2) . . . . ?
F3 C29 C30 C31 -43.8(3) . . . . ?
F4 C29 C30 F5 -164.8(2) . . . . ?
F4 C29 C30 F6 -46.9(3) . . . . ?
F4 C29 C30 C31 73.2(3) . . . . ?
F5 C30 C31 F7 -45.4(3) . . . . ?
F5 C30 C31 F8 -163.1(2) . . . . ?
F5 C30 C31 C32 75.8(3) . . . . ?
F6 C30 C31 F7 -162.2(2) . . . . ?
F6 C30 C31 F8 80.1(3) . . . . ?
F6 C30 C31 C32 -40.9(3) . . . . ?
F7 C31 C32 F9 77.7(3) . . . . ?
F7 C31 C32 F10 -164.3(2) . . . . ?
F7 C31 C32 C33 -44.1(4) . . . . ?
F8 C31 C32 F9 -165.4(2) . . . . ?
F8 C31 C32 F10 -47.4(3) . . . . ?
F8 C31 C32 C33 72.8(3) . . . . ?
F9 C32 C33 F11 -54.2(4) . . . . ?
F9 C32 C33 F12 -175.6(3) . . . . ?
F9 C32 C33 F13 65.1(3) . . . . ?
F10 C32 C33 F11 -170.5(3) . . . . ?
F10 C32 C33 F12 68.1(3) . . . . ?
F10 C32 C33 F13 -51.2(4) . . . . ?
O1 C1 C2 Fe1 49.6(3) . . . . ?
O1 C1 C2 C3 -43.9(3) . . . . ?
O1 C1 C2 C6 142.7(3) . . . . ?
O1 C1 C12 Fe2 52.7(3) . . . . ?
O1 C1 C12 C13 148.0(2) . . . . ?
O1 C1 C12 C16 -41.9(3) . . . . ?
O1 C1 C22 C23 -32.3(3) . . . . ?
O1 C1 C22 C27 150.0(2) . . . . ?
C1 C2 C3 Fe1 126.1(3) . . . . ?
C1 C2 C3 C4 -174.8(2) . . . . ?
C1 C2 C6 Fe1 -125.8(3) . . . . ?
C1 C2 C6 C5 174.7(2) . . . . ?
C1 C12 C13 Fe2 -129.2(3) . . . . ?
C1 C12 C13 C14 171.5(2) . . . . ?
C1 C12 C16 Fe2 129.1(2) . . . . ?
C1 C12 C16 C15 -171.9(2) . . . . ?
C1 C22 C23 C24 -177.5(2) . . . . ?
C1 C22 C27 C26 177.1(2) . . . . ?
C2 C1 C12 Fe2 173.98(19) . . . . ?
C2 C1 C12 C13 -90.8(3) . . . . ?
C2 C1 C12 C16 79.4(3) . . . . ?
C2 C1 C22 C23 -151.5(2) . . . . ?
C2 C1 C22 C27 30.9(3) . . . . ?
C2 C3 C4 Fe1 -58.75(18) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C2 C6 Fe1 59.77(18) . . . . ?
C3 C2 C6 C5 0.3(3) . . . . ?
C3 C4 C5 Fe1 -59.33(19) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 Fe1 -59.5(2) . . . . ?
C4 C5 C6 C2 -0.1(3) . . . . ?
C6 C2 C3 Fe1 -59.51(18) . . . . ?
C6 C2 C3 C4 -0.4(3) . . . . ?
C7 C8 C9 Fe1 -59.92(19) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C7 C11 Fe1 58.82(19) . . . . ?
C8 C7 C11 C10 -0.5(3) . . . . ?
C8 C9 C10 Fe1 -59.5(2) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 Fe1 -59.4(2) . . . . ?
C9 C10 C11 C7 0.3(3) . . . . ?
C11 C7 C8 Fe1 -58.93(19) . . . . ?
C11 C7 C8 C9 0.6(3) . . . . ?
C12 C1 C2 Fe1 -72.3(3) . . . . ?
C12 C1 C2 C3 -165.8(2) . . . . ?
C12 C1 C2 C6 20.8(4) . . . . ?
C12 C1 C22 C23 88.2(3) . . . . ?
C12 C1 C22 C27 -89.5(3) . . . . ?
C12 C13 C14 Fe2 59.43(18) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C12 C16 Fe2 -59.19(17) . . . . ?
C13 C12 C16 C15 -0.3(3) . . . . ?
C13 C14 C15 Fe2 58.86(18) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 Fe2 59.73(18) . . . . ?
C14 C15 C16 C12 0.6(3) . . . . ?
C16 C12 C13 Fe2 59.12(17) . . . . ?
C16 C12 C13 C14 -0.2(3) . . . . ?
C17 C18 C19 Fe2 -58.81(19) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C17 C21 Fe2 59.87(19) . . . . ?
C18 C17 C21 C20 0.1(3) . . . . ?
C18 C19 C20 Fe2 -59.30(18) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C19 C20 C21 Fe2 -59.32(19) . . . . ?
C19 C20 C21 C17 0.2(3) . . . . ?
C21 C17 C18 Fe2 -59.51(19) . . . . ?
C21 C17 C18 C19 -0.4(3) . . . . ?
C22 C1 C2 Fe1 166.91(18) . . . . ?
C22 C1 C2 C3 73.4(3) . . . . ?
C22 C1 C2 C6 -100.0(3) . . . . ?
C22 C1 C12 Fe2 -65.4(3) . . . . ?
C22 C1 C12 C13 29.9(3) . . . . ?
C22 C1 C12 C16 -160.0(2) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C22 C27 C26 -0.6(4) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C23 C24 C25 C28 179.0(2) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C24 C25 C28 F1 -148.3(2) . . . . ?
C24 C25 C28 F2 -29.5(3) . . . . ?
C24 C25 C28 C29 91.1(3) . . . . ?
C25 C26 C27 C22 0.1(4) . . . . ?
C25 C28 C29 F3 64.9(3) . . . . ?
C25 C28 C29 F4 -52.1(3) . . . . ?
C25 C28 C29 C30 -173.3(2) . . . . ?
C26 C25 C28 F1 31.9(3) . . . . ?
C26 C25 C28 F2 150.7(2) . . . . ?
C26 C25 C28 C29 -88.8(3) . . . . ?
C27 C22 C23 C24 0.1(4) . . . . ?
C28 C25 C26 C27 -179.4(2) . . . . ?
C28 C29 C30 F5 -43.5(3) . . . . ?
C28 C29 C30 F6 74.4(3) . . . . ?
C28 C29 C30 C31 -165.5(2) . . . . ?
C29 C30 C31 F7 77.5(3) . . . . ?
C29 C30 C31 F8 -40.3(3) . . . . ?
C29 C30 C31 C32 -161.3(2) . . . . ?
C30 C31 C32 F9 -43.6(3) . . . . ?
C30 C31 C32 F10 74.4(3) . . . . ?
C30 C31 C32 C33 -165.4(3) . . . . ?
C31 C32 C33 F11 68.2(4) . . . . ?
C31 C32 C33 F12 -53.2(4) . . . . ?
C31 C32 C33 F13 -172.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lc62
_database_code_depnum_ccdc_archive 'CCDC 2095447'
loop_
_audit_author_name
_audit_author_address
'Bernhard Weibert'
;Universitaet Konstanz
Germany
;
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C33 H22 F13 Fe2), 2(C32 H12 B F24)'
_chemical_formula_sum            'C130 H68 B2 F74 Fe4'
_chemical_formula_weight         3280.86
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   13.5975(8)
_cell_length_b                   14.2300(10)
_cell_length_c                   19.8660(15)
_cell_angle_alpha                78.080(6)
_cell_angle_beta                 85.474(6)
_cell_angle_gamma                66.115(5)
_cell_volume                     3438.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    27096
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.9526
_exptl_absorpt_correction_T_min  0.0096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32324
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.743
_diffrn_reflns_theta_min         2.378
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
 418 frames, detector distance = 80 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6048
_reflns_number_total             15784
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.583
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0030(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         15784
_refine_ls_number_restraints     331
_refine_ls_R_factor_all          0.2232
_refine_ls_R_factor_gt           0.1202
_refine_ls_restrained_S_all      1.109
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3318
_refine_ls_wR_factor_ref         0.3944
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C65-C63 \\sim C65A-C63A
 with sigma of 0.04
 F37-C62 \\sim F37A-C62A
 with sigma of 0.04
 C60-C62 \\sim C60-C62A
 with sigma of 0.04
 C61-C63 \\sim C61A-C63A
 with sigma of 0.04
 C58-C63 \\sim C58-C63A
 with sigma of 0.02
 F35-C62 \\sim F35A-C62A
 with sigma of 0.04
 C60-C61 \\sim C60-C61A
 with sigma of 0.02
 C62-F36 \\sim C62A-F36A
 with sigma of 0.04
 F35-C65 \\sim F35A-C65A
 with sigma of 0.02
 C58-C62 \\sim C58-C62A
 with sigma of 0.04
 F37-C65 \\sim F37A-C65A
 with sigma of 0.02
 F35-F37 \\sim F35A-F37A
 with sigma of 0.04
 F35-F36 \\sim F35A-F36A
 with sigma of 0.04
 F37-F36 \\sim F37A-F36A
 with sigma of 0.04
 C62-C65 \\sim C62A-C65A
 with sigma of 0.02
 C65-C61 \\sim C65A-C61A
 with sigma of 0.04
 C62-C61 \\sim C62A-C61A
 with sigma of 0.02
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C65-F36 \\sim C65A-F36A
 with sigma of 0.02
 F13-C33 \\sim F12-C33 \\sim F11-C33
 with sigma of 0.001
 F31-C57 \\sim F31A-C57
 with sigma of 0.02
 F31-F30 \\sim F31A-F30A
 with sigma of 0.02
 F29-C57 \\sim F29A-C57
 with sigma of 0.02
 C57-F30 \\sim C57-F30A
 with sigma of 0.04
 C33-F12 \\sim C33-F13 \\sim C33-F11
 with sigma of 0.001
 C60-C64 \\sim C60-C64A
 with sigma of 0.02
 C64-F33 \\sim C64A-F33A
 with sigma of 0.02
 C60-F32 \\sim C60-F32A
 with sigma of 0.04
 F32-F33 \\sim F32A-F33A
 with sigma of 0.04
 F34-F33 \\sim F34A-F33A
 with sigma of 0.04
 C60-F34 \\sim C60-F34A
 with sigma of 0.04
 C60-F33 \\sim C60-F33A
 with sigma of 0.04
 F32-F34 \\sim F32A-F34A
 with sigma of 0.04
 F32-C64 \\sim F32A-C64A
 with sigma of 0.001
 C64-F34 \\sim C64A-F34A
 with sigma of 0.001
 C38-F18 \\sim C38-F18A
 with sigma of 0.04
 C38-C41 \\sim C38-C41A
 with sigma of 0.02
 F17-C41 \\sim F17A-C41A
 with sigma of 0.02
 F18-C41 \\sim F18A-C41A
 with sigma of 0.02
 F18-F19 \\sim F18A-F19A
 with sigma of 0.04
 F19-C41 \\sim F19A-C41A
 with sigma of 0.02
 C38-F17 \\sim C38-F17A
 with sigma of 0.04
 F17-F18 \\sim F17A-F18A
 with sigma of 0.04
 F17-F19 \\sim F17A-F19A
 with sigma of 0.04
 C38-F19 \\sim C38-F19A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 F36, F35A, F36A, C65A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F35, F37, C65, F37A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C58, C59, C60, C61A, C62A, C63A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C58, C59, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F11, F12, F13, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1, F2, F3, F4, F5, F6, F7, F8, C28, C29, C30, C31, F9, F10, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F32A, F33A, F34A, C64A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F32, F33, F34, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, F29A, F30A, F31A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, F29, F30, F31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(F35A)=Sof(F36A)=Sof(F37A)=Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(C63A)=
 Sof(H63A)=Sof(C65A)=1-FVAR(1)
 Sof(F35)=Sof(F36)=Sof(F37)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(C63)=Sof(H63)=
 Sof(C65)=FVAR(1)
 Sof(F29A)=Sof(F30A)=Sof(F31A)=1-FVAR(2)
 Sof(F29)=Sof(F30)=Sof(F31)=FVAR(2)
 Sof(F32A)=Sof(F33A)=Sof(F34A)=Sof(C64A)=1-FVAR(3)
 Sof(F32)=Sof(F33)=Sof(F34)=Sof(C64)=FVAR(3)
 Sof(F17A)=Sof(F18A)=Sof(F19A)=Sof(C41A)=1-FVAR(4)
 Sof(F17)=Sof(F18)=Sof(F19)=Sof(C41)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C35(H35), C37(H37),
 C39(H39), C43(H43), C45(H45), C47(H47), C51(H51), C53(H53), C55(H55), C59(H59),
  C61(H61), C63(H63), C61A(H61A), C63A(H63A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.05909(9) 1.26995(9) 0.21303(6) 0.0691(4) Uani 1 1 d . . . . .
Fe2 Fe 0.16011(9) 0.85981(9) 0.15590(6) 0.0689(4) Uani 1 1 d . . . . .
F1 F -0.0610(5) 0.8836(6) 0.5331(3) 0.1130(17) Uani 1 1 d . U . . .
F2 F 0.1092(5) 0.8448(5) 0.5455(3) 0.1063(17) Uani 1 1 d . U . . .
F3 F 0.0433(5) 0.6871(5) 0.5848(3) 0.1008(16) Uani 1 1 d . U . . .
F4 F -0.0259(5) 0.7144(5) 0.4833(3) 0.1138(19) Uani 1 1 d . U . . .
F5 F 0.2394(5) 0.6674(6) 0.5123(4) 0.130(2) Uani 1 1 d . U . . .
F6 F 0.1565(6) 0.6659(6) 0.4231(3) 0.133(2) Uani 1 1 d . U . . .
F7 F 0.2084(5) 0.5040(6) 0.5868(3) 0.1071(17) Uani 1 1 d . U . . .
F8 F 0.0970(5) 0.5069(5) 0.5141(4) 0.121(2) Uani 1 1 d . U . . .
F14 F 0.7449(4) 0.0388(5) 0.0500(3) 0.1044(18) Uani 1 1 d . . . . .
F15 F 0.7457(4) 0.1884(5) 0.0536(3) 0.1019(17) Uani 1 1 d . . . . .
F16 F 0.7716(4) 0.0755(5) 0.1448(3) 0.1070(19) Uani 1 1 d . . . . .
F20 F -0.0202(5) 0.6445(6) 0.0375(3) 0.127(2) Uani 1 1 d . . . . .
F21 F 0.1136(5) 0.5225(5) 0.0049(3) 0.1024(18) Uani 1 1 d . . . . .
F23 F -0.0832(5) 0.5872(7) 0.2841(4) 0.145(3) Uani 1 1 d . . . . .
F24 F 0.0455(7) 0.4981(9) 0.3531(4) 0.170(4) Uani 1 1 d . . . . .
F25 F 0.0177(8) 0.6534(8) 0.3119(5) 0.169(4) Uani 1 1 d . . . . .
F26 F 0.6334(6) 0.6365(5) 0.0578(3) 0.113(2) Uani 1 1 d . . . . .
F27 F 0.4939(4) 0.6381(4) 0.0151(2) 0.0884(15) Uani 1 1 d . . . . .
F28 F 0.6386(4) 0.4999(4) 0.0278(3) 0.0898(15) Uani 1 1 d . . . . .
F40 F 0.1290(6) 0.6610(5) 0.0142(3) 0.114(2) Uani 1 1 d . . . . .
C1 C 0.0478(6) 1.0401(6) 0.2235(4) 0.0637(19) Uani 1 1 d . . . . .
C2 C 0.0726(6) 1.1312(7) 0.2111(6) 0.083(3) Uani 1 1 d . . . . .
C3 C 0.0592(8) 1.2069(7) 0.1454(6) 0.092(3) Uani 1 1 d . . . . .
H3 H 0.047657 1.198742 0.100792 0.111 Uiso 1 1 calc R . . . .
C4 C 0.0673(9) 1.2934(9) 0.1641(10) 0.127(5) Uani 1 1 d . . . . .
H4 H 0.064321 1.354938 0.132880 0.153 Uiso 1 1 calc R . . . .
C5 C 0.0804(9) 1.2760(9) 0.2342(9) 0.119(5) Uani 1 1 d . . . . .
H5 H 0.086580 1.324482 0.258314 0.142 Uiso 1 1 calc R . . . .
C6 C 0.0831(7) 1.1814(8) 0.2640(7) 0.099(3) Uani 1 1 d . . . . .
H6 H 0.090638 1.152650 0.311858 0.118 Uiso 1 1 calc R . . . .
C7 C -0.2047(6) 1.2552(7) 0.2283(4) 0.073(2) Uani 1 1 d . . . . .
H7 H -0.216388 1.192600 0.233711 0.088 Uiso 1 1 calc R . . . .
C8 C -0.2047(6) 1.3235(7) 0.1649(5) 0.078(2) Uani 1 1 d . . . . .
H8 H -0.216217 1.314190 0.120601 0.093 Uiso 1 1 calc R . . . .
C9 C -0.1844(7) 1.4088(7) 0.1793(6) 0.086(3) Uani 1 1 d . . . . .
H9 H -0.181918 1.466452 0.146191 0.103 Uiso 1 1 calc R . . . .
C10 C -0.1689(7) 1.3927(7) 0.2506(6) 0.089(3) Uani 1 1 d . . . . .
H10 H -0.151576 1.436031 0.273886 0.107 Uiso 1 1 calc R . . . .
C11 C -0.1842(7) 1.2971(8) 0.2825(5) 0.086(3) Uani 1 1 d . . . . .
H11 H -0.180990 1.268378 0.330270 0.103 Uiso 1 1 calc R . . . .
C12 C 0.0343(7) 0.9940(7) 0.1712(5) 0.072(2) Uani 1 1 d . . . . .
C13 C 0.0048(7) 0.9007(7) 0.1853(5) 0.075(2) Uani 1 1 d . . . . .
H13 H -0.018769 0.872854 0.228023 0.090 Uiso 1 1 calc R . . . .
C14 C 0.0185(7) 0.8613(7) 0.1231(5) 0.078(2) Uani 1 1 d . . . . .
H14 H 0.003086 0.804592 0.116113 0.094 Uiso 1 1 calc R . . . .
C15 C 0.0599(8) 0.9236(8) 0.0736(6) 0.099(3) Uani 1 1 d . . . . .
H15 H 0.078694 0.912462 0.027922 0.118 Uiso 1 1 calc R . . . .
C16 C 0.0695(7) 1.0037(7) 0.1004(4) 0.076(2) Uani 1 1 d . . . . .
H16 H 0.094547 1.054808 0.076389 0.092 Uiso 1 1 calc R . . . .
C17 C 0.3023(7) 0.8340(8) 0.2024(6) 0.087(3) Uani 1 1 d . . . . .
H17 H 0.317409 0.881125 0.223148 0.104 Uiso 1 1 calc R . . . .
C18 C 0.2610(7) 0.7600(8) 0.2361(5) 0.085(3) Uani 1 1 d . . . . .
H18 H 0.241979 0.749463 0.283232 0.102 Uiso 1 1 calc R . . . .
C19 C 0.2530(7) 0.7037(7) 0.1859(6) 0.085(3) Uani 1 1 d . . . . .
H19 H 0.226243 0.650195 0.194666 0.102 Uiso 1 1 calc R . . . .
C20 C 0.2904(7) 0.7392(8) 0.1227(6) 0.086(3) Uani 1 1 d . . . . .
H20 H 0.297149 0.712996 0.081519 0.103 Uiso 1 1 calc R . . . .
C21 C 0.3170(7) 0.8254(8) 0.1326(6) 0.093(3) Uani 1 1 d . . . . .
H21 H 0.340346 0.868436 0.097742 0.111 Uiso 1 1 calc R . . . .
C22 C 0.0421(6) 0.9895(7) 0.2963(5) 0.072(2) Uani 1 1 d . . . . .
C23 C -0.0489(6) 0.9766(7) 0.3226(4) 0.074(2) Uani 1 1 d . . . . .
H23 H -0.111185 1.002354 0.294443 0.088 Uiso 1 1 calc R . . . .
C24 C -0.0503(7) 0.9251(8) 0.3912(5) 0.087(3) Uani 1 1 d . . . . .
H24 H -0.112143 0.913275 0.409013 0.104 Uiso 1 1 calc R . . . .
C25 C 0.0401(8) 0.8920(8) 0.4324(5) 0.086(3) Uani 1 1 d . . . . .
C26 C 0.1319(7) 0.9045(8) 0.4069(5) 0.081(3) Uani 1 1 d . . . . .
H26 H 0.194118 0.879328 0.434994 0.098 Uiso 1 1 calc R . . . .
C27 C 0.1318(6) 0.9549(7) 0.3386(5) 0.077(2) Uani 1 1 d . . . . .
H27 H 0.194035 0.965783 0.320642 0.092 Uiso 1 1 calc R . . . .
C28 C 0.0364(9) 0.8358(10) 0.5064(5) 0.0970(17) Uani 1 1 d . U . . .
C29 C 0.0537(9) 0.7187(10) 0.5166(5) 0.0981(15) Uani 1 1 d . U . . .
C30 C 0.1562(10) 0.6458(10) 0.4937(6) 0.1054(16) Uani 1 1 d . U . . .
C31 C 0.1877(9) 0.5257(10) 0.5187(5) 0.0994(16) Uani 1 1 d . U . . .
C34 C 0.4456(5) 0.2757(5) 0.1582(4) 0.0543(17) Uani 1 1 d . . . . .
C35 C 0.5530(6) 0.2320(6) 0.1417(4) 0.0621(19) Uani 1 1 d . . . . .
H35 H 0.600623 0.256025 0.158129 0.074 Uiso 1 1 calc R . . . .
C36 C 0.5951(6) 0.1545(6) 0.1023(4) 0.0592(18) Uani 1 1 d . . . . .
C37 C 0.5313(6) 0.1195(6) 0.0741(4) 0.066(2) Uani 1 1 d . . . . .
H37 H 0.560632 0.066641 0.047161 0.080 Uiso 1 1 calc R . . . .
C38 C 0.4195(6) 0.1651(7) 0.0866(5) 0.076(2) Uani 1 1 d D . . . .
C39 C 0.3753(7) 0.2392(6) 0.1278(4) 0.068(2) Uani 1 1 d . . . . .
H39 H 0.300118 0.266471 0.136351 0.081 Uiso 1 1 calc R . . . .
C40 C 0.7110(7) 0.1165(7) 0.0876(5) 0.078(2) Uani 1 1 d . . . . .
C42 C 0.2692(6) 0.4334(6) 0.1970(4) 0.0609(18) Uani 1 1 d . . . . .
C43 C 0.2288(6) 0.4765(6) 0.1308(4) 0.0611(18) Uani 1 1 d . . . . .
H43 H 0.275608 0.456792 0.093378 0.073 Uiso 1 1 calc R . . . .
C44 C 0.1221(6) 0.5478(6) 0.1162(4) 0.0629(19) Uani 1 1 d . . . . .
C45 C 0.0522(7) 0.5753(7) 0.1695(6) 0.085(3) Uani 1 1 d . . . . .
H45 H -0.021505 0.619952 0.160970 0.102 Uiso 1 1 calc R . . . .
C46 C 0.0925(7) 0.5358(8) 0.2366(5) 0.081(2) Uani 1 1 d . . . . .
C47 C 0.1988(6) 0.4655(7) 0.2498(5) 0.072(2) Uani 1 1 d . . . . .
H47 H 0.223432 0.439098 0.296112 0.086 Uiso 1 1 calc R . . . .
C48 C 0.0868(7) 0.5926(8) 0.0435(6) 0.083(3) Uani 1 1 d . . . . .
C49 C 0.0165(9) 0.5690(11) 0.2938(7) 0.106(3) Uani 1 1 d . . . . .
C50 C 0.4605(6) 0.4362(5) 0.2017(4) 0.0574(17) Uani 1 1 d . . . . .
C51 C 0.4946(6) 0.4739(6) 0.1363(4) 0.0588(18) Uani 1 1 d . . . . .
H51 H 0.486446 0.448560 0.097371 0.071 Uiso 1 1 calc R . . . .
C52 C 0.5392(6) 0.5463(6) 0.1285(4) 0.0612(19) Uani 1 1 d . . . . .
C53 C 0.5543(6) 0.5851(6) 0.1826(4) 0.067(2) Uani 1 1 d . . . . .
H53 H 0.586699 0.634192 0.175989 0.081 Uiso 1 1 calc R . . . .
C54 C 0.5213(8) 0.5511(7) 0.2467(5) 0.078(2) Uani 1 1 d . . . . .
C55 C 0.4705(7) 0.4805(7) 0.2567(4) 0.069(2) Uani 1 1 d . . . . .
H55 H 0.442944 0.462639 0.300724 0.083 Uiso 1 1 calc R . . . .
C56 C 0.5796(7) 0.5802(7) 0.0584(4) 0.069(2) Uani 1 1 d . . . . .
C57 C 0.5398(10) 0.5849(10) 0.3094(6) 0.107(2) Uani 1 1 d D U . . .
C58 C 0.4206(7) 0.2805(7) 0.2843(4) 0.0690(18) Uani 1 1 d D U . . .
C59 C 0.5175(7) 0.2471(7) 0.3219(4) 0.079(2) Uani 1 1 d . U . . .
H59 H 0.568234 0.276353 0.304885 0.095 Uiso 1 1 calc R . . . .
C60 C 0.5401(7) 0.1749(8) 0.3812(4) 0.084(2) Uani 1 1 d D U . . .
B1 B 0.3982(7) 0.3553(7) 0.2097(5) 0.065(2) Uani 1 1 d . . . . .
F9 F 0.3769(7) 0.4775(8) 0.4929(6) 0.192(4) Uani 1 1 d . U . A 1
F10 F 0.2506(10) 0.4606(9) 0.4206(4) 0.199(4) Uani 1 1 d . U . A 1
F11 F 0.2398(10) 0.3080(11) 0.5273(10) 0.287(7) Uani 1 1 d D U . A 1
F12 F 0.3551(11) 0.3206(12) 0.5759(7) 0.243(5) Uani 1 1 d D U . A 1
F13 F 0.3865(12) 0.2788(14) 0.4887(9) 0.306(7) Uani 1 1 d D U . A 1
F17 F 0.261(3) 0.184(3) 0.034(2) 0.133(17) Uani 0.38(3) 1 d D . P B 1
F18 F 0.3049(14) 0.0735(16) 0.1289(14) 0.104(9) Uani 0.38(3) 1 d D . P B 1
F19 F 0.398(2) 0.034(3) 0.041(2) 0.147(17) Uani 0.38(3) 1 d D . P B 1
F29 F 0.6147(15) 0.5269(17) 0.3509(11) 0.147(6) Uani 0.540(12) 1 d D U P C 1
F30 F 0.5217(13) 0.6947(10) 0.2914(6) 0.120(4) Uani 0.540(12) 1 d D U P C 1
F31 F 0.4450(8) 0.6069(9) 0.3527(6) 0.094(3) Uani 0.540(12) 1 d D U P C 1
F32 F 0.6529(13) 0.2458(12) 0.4231(9) 0.142(6) Uani 0.509(18) 1 d D U P D 1
F33 F 0.7270(14) 0.0987(17) 0.3938(11) 0.165(7) Uani 0.509(18) 1 d D U P D 1
F34 F 0.6407(14) 0.1151(19) 0.4879(7) 0.157(7) Uani 0.509(18) 1 d D U P D 1
F35 F 0.4221(10) -0.0510(10) 0.4098(7) 0.120(5) Uani 0.444(8) 1 d D U P D 1
F36 F 0.2637(17) 0.0797(14) 0.3996(11) 0.076(6) Uani 0.444(8) 1 d D U P D 1
F37 F 0.3530(11) 0.0108(10) 0.3093(7) 0.107(4) Uani 0.444(8) 1 d D U P D 1
C32 C 0.2779(13) 0.4569(14) 0.4842(7) 0.135(3) Uani 1 1 d . U . A 1
C33 C 0.3102(10) 0.3487(17) 0.5162(8) 0.192(5) Uani 1 1 d D U . A 1
C41 C 0.342(2) 0.117(2) 0.074(2) 0.11(2) Uani 0.38(3) 1 d D . P B 1
C61 C 0.5089(18) 0.0909(16) 0.3922(12) 0.095(7) Uani 0.444(8) 1 d D U P D 1
H61 H 0.547677 0.024766 0.420231 0.114 Uiso 0.444(8) 1 calc R . P D 1
C62 C 0.4134(14) 0.1156(13) 0.3568(10) 0.074(5) Uani 0.444(8) 1 d D U P D 1
C63 C 0.3824(15) 0.1970(13) 0.2985(10) 0.069(5) Uani 0.444(8) 1 d D U P D 1
H63 H 0.333579 0.197168 0.266717 0.083 Uiso 0.444(8) 1 calc R . P D 1
C64 C 0.6377(14) 0.1650(16) 0.4200(8) 0.127(6) Uani 0.509(18) 1 d D U P D 1
C65 C 0.3597(14) 0.0417(14) 0.3697(11) 0.090(5) Uani 0.444(8) 1 d D U P D 1
F17A F 0.2503(12) 0.2138(17) 0.0338(9) 0.083(4) Uani 0.62(3) 1 d D . P B 2
F18A F 0.329(3) 0.0565(16) 0.086(2) 0.26(2) Uani 0.62(3) 1 d D . P B 2
F19A F 0.3852(10) 0.109(2) -0.0132(15) 0.168(11) Uani 0.62(3) 1 d D . P B 2
F29A F 0.5871(14) 0.5030(15) 0.3597(11) 0.103(4) Uani 0.460(12) 1 d D U P C 2
F30A F 0.6311(10) 0.6123(10) 0.2971(6) 0.100(4) Uani 0.460(12) 1 d D U P C 2
F31A F 0.4682(13) 0.6666(14) 0.3284(10) 0.134(5) Uani 0.460(12) 1 d D U P C 2
F32A F 0.6489(11) 0.1905(14) 0.4601(8) 0.119(5) Uani 0.491(18) 1 d D U P D 2
F33A F 0.7287(8) 0.1426(13) 0.3707(7) 0.099(5) Uani 0.491(18) 1 d D U P D 2
F34A F 0.6850(10) 0.0329(10) 0.4481(9) 0.128(6) Uani 0.491(18) 1 d D U P D 2
F35A F 0.2849(9) 0.1213(12) 0.4872(4) 0.134(5) Uani 0.556(8) 1 d D U P D 2
F36A F 0.1752(9) 0.2324(12) 0.4079(6) 0.143(6) Uani 0.556(8) 1 d D U P D 2
F37A F 0.270(2) 0.071(2) 0.3912(14) 0.160(13) Uani 0.556(8) 1 d D U P D 2
C41A C 0.3452(15) 0.136(2) 0.049(2) 0.112(11) Uani 0.62(3) 1 d D . P B 2
C61A C 0.4604(12) 0.1461(15) 0.4179(8) 0.083(5) Uani 0.556(8) 1 d D U P D 2
H61A H 0.474702 0.102825 0.462377 0.100 Uiso 0.556(8) 1 calc R . P D 2
C62A C 0.3591(11) 0.1835(13) 0.3866(7) 0.070(4) Uani 0.556(8) 1 d D U P D 2
C63A C 0.3379(12) 0.2502(13) 0.3214(6) 0.068(4) Uani 0.556(8) 1 d D U P D 2
H63A H 0.268518 0.275798 0.301294 0.082 Uiso 0.556(8) 1 calc R . P D 2
C64A C 0.6498(11) 0.1372(12) 0.4164(9) 0.091(5) Uani 0.491(18) 1 d D U P D 2
C65A C 0.2725(14) 0.152(2) 0.4181(7) 0.118(6) Uani 0.556(8) 1 d D U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 2.065(9) . ?
Fe1 C3 2.046(10) . ?
Fe1 C4 2.020(10) . ?
Fe1 C5 2.013(10) . ?
Fe1 C6 2.039(9) . ?
Fe1 C7 2.067(8) . ?
Fe1 C8 2.048(7) . ?
Fe1 C9 2.041(9) . ?
Fe1 C10 2.022(9) . ?
Fe1 C11 2.065(10) . ?
Fe2 C12 2.043(8) . ?
Fe2 C13 2.022(9) . ?
Fe2 C14 2.071(9) . ?
Fe2 C15 2.023(10) . ?
Fe2 C16 2.041(8) . ?
Fe2 C17 2.071(9) . ?
Fe2 C18 2.066(8) . ?
Fe2 C19 2.046(8) . ?
Fe2 C20 2.083(9) . ?
Fe2 C21 2.024(9) . ?
F1 C28 1.344(12) . ?
F2 C28 1.365(11) . ?
F3 C29 1.351(11) . ?
F4 C29 1.340(11) . ?
F5 C30 1.380(12) . ?
F6 C30 1.373(12) . ?
F7 C31 1.350(11) . ?
F8 C31 1.377(11) . ?
F14 C40 1.366(10) . ?
F15 C40 1.334(11) . ?
F16 C40 1.338(10) . ?
F20 C48 1.341(10) . ?
F21 C48 1.300(11) . ?
F23 C49 1.296(13) . ?
F24 C49 1.349(15) . ?
F25 C49 1.329(14) . ?
F26 C56 1.283(9) . ?
F27 C56 1.365(9) . ?
F28 C56 1.336(10) . ?
F40 C48 1.334(11) . ?
C1 C2 1.436(11) . ?
C1 C12 1.398(12) . ?
C1 C22 1.488(11) . ?
C2 C3 1.481(14) . ?
C2 C6 1.433(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.341(15) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.424(12) . ?
C7 C11 1.428(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.435(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.406(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.465(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.504(12) . ?
C12 C16 1.447(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.429(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.423(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(14) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.414(13) . ?
C17 C21 1.408(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.436(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.465(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(11) . ?
C22 C27 1.393(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(13) . ?
C25 C26 1.376(13) . ?
C25 C28 1.529(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.558(16) . ?
C29 C30 1.466(16) . ?
C30 C31 1.563(17) . ?
C31 C32 1.451(18) . ?
C34 C35 1.378(10) . ?
C34 C39 1.474(10) . ?
C34 B1 1.590(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(11) . ?
C36 C37 1.363(10) . ?
C36 C40 1.471(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.414(11) . ?
C38 C39 1.380(12) . ?
C38 C41 1.523(18) . ?
C38 C41A 1.523(18) . ?
C39 H39 0.9500 . ?
C42 C43 1.384(10) . ?
C42 C47 1.383(11) . ?
C42 B1 1.659(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.404(10) . ?
C44 C45 1.375(13) . ?
C44 C48 1.484(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(13) . ?
C46 C47 1.392(12) . ?
C46 C49 1.492(14) . ?
C47 H47 0.9500 . ?
C50 C51 1.418(10) . ?
C50 C55 1.409(11) . ?
C50 B1 1.662(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.370(10) . ?
C52 C53 1.369(11) . ?
C52 C56 1.513(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.374(12) . ?
C54 C55 1.408(11) . ?
C54 C57 1.498(13) . ?
C55 H55 0.9500 . ?
C57 F29 1.252(16) . ?
C57 F30 1.450(16) . ?
C57 F31 1.452(15) . ?
C57 F29A 1.336(16) . ?
C57 F30A 1.434(16) . ?
C57 F31A 1.284(16) . ?
C58 C59 1.422(11) . ?
C58 B1 1.604(11) . ?
C58 C63 1.449(15) . ?
C58 C63A 1.458(14) . ?
C59 H59 0.9500 . ?
C59 C60 1.356(11) . ?
C60 C61 1.394(17) . ?
C60 C64 1.530(15) . ?
C60 C61A 1.409(15) . ?
C60 C64A 1.537(15) . ?
F9 C32 1.519(18) . ?
F10 C32 1.329(15) . ?
F11 C33 1.290(12) . ?
F12 C33 1.290(12) . ?
F13 C33 1.290(12) . ?
F17 C41 1.32(2) . ?
F18 C41 1.31(4) . ?
F19 C41 1.38(3) . ?
F32 C64 1.262(18) . ?
F33 C64 1.346(19) . ?
F34 C64 1.384(15) . ?
F35 C65 1.364(17) . ?
F36 C65 1.34(2) . ?
F37 C65 1.38(2) . ?
C32 C33 1.44(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.407(18) . ?
C62 C63 1.410(17) . ?
C62 C65 1.477(19) . ?
C63 H63 0.9500 . ?
F17A C41A 1.32(2) . ?
F18A C41A 1.30(4) . ?
F19A C41A 1.38(3) . ?
F32A C64A 1.262(18) . ?
F33A C64A 1.365(18) . ?
F34A C64A 1.384(15) . ?
F35A C65A 1.354(15) . ?
F36A C65A 1.35(2) . ?
F37A C65A 1.38(3) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.404(16) . ?
C62A C63A 1.412(15) . ?
C62A C65A 1.475(18) . ?
C63A H63A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C7 114.7(3) . . ?
C3 Fe1 C2 42.2(4) . . ?
C3 Fe1 C7 127.4(4) . . ?
C3 Fe1 C8 108.3(4) . . ?
C3 Fe1 C11 164.7(4) . . ?
C4 Fe1 C2 67.8(4) . . ?
C4 Fe1 C3 40.4(5) . . ?
C4 Fe1 C6 66.9(6) . . ?
C4 Fe1 C7 160.2(6) . . ?
C4 Fe1 C8 121.4(6) . . ?
C4 Fe1 C9 102.3(5) . . ?
C4 Fe1 C10 115.8(5) . . ?
C4 Fe1 C11 154.4(6) . . ?
C5 Fe1 C2 66.8(4) . . ?
C5 Fe1 C3 68.3(6) . . ?
C5 Fe1 C4 39.9(5) . . ?
C5 Fe1 C6 38.6(4) . . ?
C5 Fe1 C7 159.9(6) . . ?
C5 Fe1 C8 155.0(5) . . ?
C5 Fe1 C9 117.3(4) . . ?
C5 Fe1 C10 102.1(5) . . ?
C5 Fe1 C11 121.4(6) . . ?
C6 Fe1 C2 40.9(4) . . ?
C6 Fe1 C3 69.8(5) . . ?
C6 Fe1 C7 128.8(4) . . ?
C6 Fe1 C8 165.6(4) . . ?
C6 Fe1 C9 152.7(4) . . ?
C6 Fe1 C11 109.6(5) . . ?
C8 Fe1 C2 128.3(4) . . ?
C8 Fe1 C7 40.5(3) . . ?
C8 Fe1 C11 68.3(4) . . ?
C9 Fe1 C2 160.2(4) . . ?
C9 Fe1 C3 119.2(4) . . ?
C9 Fe1 C7 68.7(4) . . ?
C9 Fe1 C8 41.1(4) . . ?
C9 Fe1 C11 68.8(4) . . ?
C10 Fe1 C2 159.1(4) . . ?
C10 Fe1 C3 152.3(4) . . ?
C10 Fe1 C6 119.6(4) . . ?
C10 Fe1 C7 69.4(4) . . ?
C10 Fe1 C8 69.0(4) . . ?
C10 Fe1 C9 40.5(4) . . ?
C10 Fe1 C11 42.0(4) . . ?
C11 Fe1 C2 127.4(4) . . ?
C11 Fe1 C7 40.4(4) . . ?
C12 Fe2 C14 70.4(3) . . ?
C12 Fe2 C17 113.9(4) . . ?
C12 Fe2 C18 121.0(4) . . ?
C12 Fe2 C19 151.1(4) . . ?
C12 Fe2 C20 169.4(4) . . ?
C13 Fe2 C12 43.4(3) . . ?
C13 Fe2 C14 40.8(4) . . ?
C13 Fe2 C15 68.8(4) . . ?
C13 Fe2 C16 70.9(4) . . ?
C13 Fe2 C17 135.5(4) . . ?
C13 Fe2 C18 110.1(4) . . ?
C13 Fe2 C19 113.5(4) . . ?
C13 Fe2 C20 142.3(4) . . ?
C13 Fe2 C21 175.1(4) . . ?
C14 Fe2 C20 109.3(4) . . ?
C15 Fe2 C12 68.9(4) . . ?
C15 Fe2 C14 40.6(4) . . ?
C15 Fe2 C16 40.6(4) . . ?
C15 Fe2 C17 149.7(5) . . ?
C15 Fe2 C18 165.4(4) . . ?
C15 Fe2 C19 125.2(4) . . ?
C15 Fe2 C20 103.7(4) . . ?
C15 Fe2 C21 114.3(5) . . ?
C16 Fe2 C12 41.5(3) . . ?
C16 Fe2 C14 69.6(4) . . ?
C16 Fe2 C17 120.6(4) . . ?
C16 Fe2 C18 153.9(4) . . ?
C16 Fe2 C19 164.2(4) . . ?
C16 Fe2 C20 128.1(4) . . ?
C17 Fe2 C14 169.2(4) . . ?
C17 Fe2 C20 68.4(4) . . ?
C18 Fe2 C14 129.2(4) . . ?
C18 Fe2 C17 40.0(4) . . ?
C18 Fe2 C20 67.8(4) . . ?
C19 Fe2 C14 103.4(4) . . ?
C19 Fe2 C17 67.9(4) . . ?
C19 Fe2 C18 40.9(4) . . ?
C19 Fe2 C20 39.4(4) . . ?
C21 Fe2 C12 133.3(4) . . ?
C21 Fe2 C14 144.0(5) . . ?
C21 Fe2 C16 108.8(4) . . ?
C21 Fe2 C17 40.2(4) . . ?
C21 Fe2 C18 67.8(4) . . ?
C21 Fe2 C19 68.1(4) . . ?
C21 Fe2 C20 41.8(4) . . ?
C2 C1 C22 117.7(8) . . ?
C12 C1 C2 123.5(8) . . ?
C12 C1 C22 118.7(7) . . ?
C1 C2 Fe1 114.4(5) . . ?
C1 C2 C3 126.8(9) . . ?
C3 C2 Fe1 68.2(5) . . ?
C6 C2 Fe1 68.6(5) . . ?
C6 C2 C1 124.2(9) . . ?
C6 C2 C3 106.6(8) . . ?
Fe1 C3 H3 125.4 . . ?
C2 C3 Fe1 69.6(5) . . ?
C2 C3 H3 127.8 . . ?
C4 C3 Fe1 68.8(7) . . ?
C4 C3 C2 104.3(12) . . ?
C4 C3 H3 127.8 . . ?
Fe1 C4 H4 126.0 . . ?
C3 C4 Fe1 70.8(5) . . ?
C3 C4 H4 125.0 . . ?
C5 C4 Fe1 69.8(7) . . ?
C5 C4 C3 110.0(11) . . ?
C5 C4 H4 125.0 . . ?
Fe1 C5 H5 125.0 . . ?
C4 C5 Fe1 70.3(6) . . ?
C4 C5 H5 124.5 . . ?
C6 C5 Fe1 71.7(6) . . ?
C6 C5 C4 110.9(11) . . ?
C6 C5 H5 124.5 . . ?
Fe1 C6 H6 125.5 . . ?
C2 C6 Fe1 70.5(5) . . ?
C2 C6 H6 125.9 . . ?
C5 C6 Fe1 69.6(6) . . ?
C5 C6 C2 108.1(12) . . ?
C5 C6 H6 125.9 . . ?
Fe1 C7 H7 126.9 . . ?
C8 C7 Fe1 69.0(4) . . ?
C8 C7 H7 125.9 . . ?
C8 C7 C11 108.2(8) . . ?
C11 C7 Fe1 69.7(5) . . ?
C11 C7 H7 125.9 . . ?
Fe1 C8 H8 126.0 . . ?
C7 C8 Fe1 70.5(4) . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.3(8) . . ?
C9 C8 Fe1 69.2(4) . . ?
C9 C8 H8 125.8 . . ?
Fe1 C9 H9 127.1 . . ?
C8 C9 Fe1 69.7(5) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 Fe1 69.0(5) . . ?
C10 C9 C8 108.5(9) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C10 H10 124.4 . . ?
C9 C10 Fe1 70.5(6) . . ?
C9 C10 H10 126.1 . . ?
C9 C10 C11 107.7(8) . . ?
C11 C10 Fe1 70.6(5) . . ?
C11 C10 H10 126.1 . . ?
Fe1 C11 H11 127.8 . . ?
C7 C11 Fe1 69.9(5) . . ?
C7 C11 C10 107.2(9) . . ?
C7 C11 H11 126.4 . . ?
C10 C11 Fe1 67.4(6) . . ?
C10 C11 H11 126.4 . . ?
C1 C12 Fe2 116.1(6) . . ?
C1 C12 C13 122.6(8) . . ?
C1 C12 C16 129.6(8) . . ?
C13 C12 Fe2 67.5(5) . . ?
C16 C12 Fe2 69.2(5) . . ?
C16 C12 C13 106.0(8) . . ?
Fe2 C13 H13 125.1 . . ?
C12 C13 Fe2 69.1(5) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 Fe2 71.4(5) . . ?
C14 C13 C12 108.0(8) . . ?
C14 C13 H13 126.0 . . ?
Fe2 C14 H14 129.2 . . ?
C13 C14 Fe2 67.7(5) . . ?
C13 C14 H14 126.7 . . ?
C15 C14 Fe2 67.9(6) . . ?
C15 C14 C13 106.6(8) . . ?
C15 C14 H14 126.7 . . ?
Fe2 C15 H15 125.6 . . ?
C14 C15 Fe2 71.5(6) . . ?
C14 C15 H15 124.1 . . ?
C16 C15 Fe2 70.4(5) . . ?
C16 C15 C14 111.9(10) . . ?
C16 C15 H15 124.1 . . ?
Fe2 C16 H16 126.9 . . ?
C12 C16 Fe2 69.3(5) . . ?
C12 C16 H16 126.3 . . ?
C15 C16 Fe2 69.0(5) . . ?
C15 C16 C12 107.4(9) . . ?
C15 C16 H16 126.3 . . ?
Fe2 C17 H17 127.6 . . ?
C18 C17 Fe2 69.8(5) . . ?
C18 C17 H17 126.0 . . ?
C21 C17 Fe2 68.1(5) . . ?
C21 C17 H17 126.0 . . ?
C21 C17 C18 107.9(9) . . ?
Fe2 C18 H18 126.3 . . ?
C17 C18 Fe2 70.2(5) . . ?
C17 C18 H18 126.3 . . ?
C17 C18 C19 107.5(9) . . ?
C19 C18 Fe2 68.8(5) . . ?
C19 C18 H18 126.3 . . ?
Fe2 C19 H19 124.5 . . ?
C18 C19 Fe2 70.3(5) . . ?
C18 C19 H19 125.1 . . ?
C20 C19 Fe2 71.7(5) . . ?
C20 C19 C18 109.9(9) . . ?
C20 C19 H19 125.1 . . ?
Fe2 C20 H20 128.6 . . ?
C19 C20 Fe2 68.9(5) . . ?
C19 C20 H20 127.1 . . ?
C19 C20 C21 105.8(9) . . ?
C21 C20 Fe2 67.0(5) . . ?
C21 C20 H20 127.1 . . ?
Fe2 C21 H21 123.0 . . ?
C17 C21 Fe2 71.7(5) . . ?
C17 C21 C20 108.7(9) . . ?
C17 C21 H21 125.6 . . ?
C20 C21 Fe2 71.3(5) . . ?
C20 C21 H21 125.6 . . ?
C23 C22 C1 121.7(7) . . ?
C23 C22 C27 119.6(8) . . ?
C27 C22 C1 118.7(7) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(8) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(8) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C28 117.8(9) . . ?
C26 C25 C24 121.4(9) . . ?
C26 C25 C28 120.7(9) . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.6(7) . . ?
C27 C26 H26 120.7 . . ?
C22 C27 C26 121.2(7) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
F1 C28 F2 106.7(8) . . ?
F1 C28 C25 109.3(9) . . ?
F1 C28 C29 105.1(8) . . ?
F2 C28 C25 109.3(8) . . ?
F2 C28 C29 109.5(9) . . ?
C25 C28 C29 116.5(9) . . ?
F3 C29 C28 106.0(9) . . ?
F3 C29 C30 108.6(10) . . ?
F4 C29 F3 108.7(8) . . ?
F4 C29 C28 107.7(9) . . ?
F4 C29 C30 108.1(9) . . ?
C30 C29 C28 117.4(9) . . ?
F5 C30 C29 109.7(10) . . ?
F5 C30 C31 107.0(10) . . ?
F6 C30 F5 104.9(8) . . ?
F6 C30 C29 108.1(10) . . ?
F6 C30 C31 107.9(9) . . ?
C29 C30 C31 118.5(9) . . ?
F7 C31 F8 104.6(8) . . ?
F7 C31 C30 107.0(9) . . ?
F7 C31 C32 109.7(11) . . ?
F8 C31 C30 107.4(9) . . ?
F8 C31 C32 111.1(10) . . ?
C32 C31 C30 116.3(11) . . ?
C35 C34 C39 115.4(7) . . ?
C35 C34 B1 123.9(6) . . ?
C39 C34 B1 120.6(7) . . ?
C34 C35 H35 118.3 . . ?
C34 C35 C36 123.4(7) . . ?
C36 C35 H35 118.3 . . ?
C35 C36 C40 117.4(7) . . ?
C37 C36 C35 121.8(7) . . ?
C37 C36 C40 120.6(7) . . ?
C36 C37 H37 121.3 . . ?
C36 C37 C38 117.3(8) . . ?
C38 C37 H37 121.3 . . ?
C37 C38 C41 123.0(14) . . ?
C37 C38 C41A 118.3(11) . . ?
C39 C38 C37 122.5(7) . . ?
C39 C38 C41 112.2(15) . . ?
C39 C38 C41A 119.1(10) . . ?
C34 C39 H39 120.3 . . ?
C38 C39 C34 119.4(7) . . ?
C38 C39 H39 120.3 . . ?
F14 C40 C36 112.9(7) . . ?
F15 C40 F14 105.4(8) . . ?
F15 C40 F16 103.8(7) . . ?
F15 C40 C36 115.9(8) . . ?
F16 C40 F14 105.1(8) . . ?
F16 C40 C36 112.7(8) . . ?
C43 C42 B1 120.2(7) . . ?
C47 C42 C43 116.4(8) . . ?
C47 C42 B1 123.2(7) . . ?
C42 C43 H43 118.4 . . ?
C42 C43 C44 123.2(8) . . ?
C44 C43 H43 118.4 . . ?
C43 C44 C48 119.5(8) . . ?
C45 C44 C43 119.4(8) . . ?
C45 C44 C48 121.1(8) . . ?
C44 C45 H45 121.0 . . ?
C44 C45 C46 118.1(8) . . ?
C46 C45 H45 121.0 . . ?
C45 C46 C49 117.5(10) . . ?
C47 C46 C45 121.4(9) . . ?
C47 C46 C49 121.1(10) . . ?
C42 C47 C46 121.3(8) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
F20 C48 C44 112.4(9) . . ?
F21 C48 F20 106.2(8) . . ?
F21 C48 F40 106.4(9) . . ?
F21 C48 C44 113.4(8) . . ?
F40 C48 F20 106.2(8) . . ?
F40 C48 C44 111.7(8) . . ?
F23 C49 F24 105.1(11) . . ?
F23 C49 F25 107.1(10) . . ?
F23 C49 C46 116.8(10) . . ?
F24 C49 C46 112.5(10) . . ?
F25 C49 F24 101.9(11) . . ?
F25 C49 C46 112.2(10) . . ?
C51 C50 B1 120.6(7) . . ?
C55 C50 C51 116.5(7) . . ?
C55 C50 B1 122.5(7) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(7) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C56 119.1(7) . . ?
C53 C52 C51 122.4(7) . . ?
C53 C52 C56 118.3(7) . . ?
C52 C53 H53 120.9 . . ?
C52 C53 C54 118.2(7) . . ?
C54 C53 H53 120.9 . . ?
C53 C54 C55 121.4(7) . . ?
C53 C54 C57 121.9(8) . . ?
C55 C54 C57 116.6(9) . . ?
C50 C55 H55 119.9 . . ?
C54 C55 C50 120.2(8) . . ?
C54 C55 H55 119.9 . . ?
F26 C56 F27 106.9(7) . . ?
F26 C56 F28 108.2(7) . . ?
F26 C56 C52 114.7(7) . . ?
F27 C56 C52 109.2(7) . . ?
F28 C56 F27 104.2(7) . . ?
F28 C56 C52 113.1(6) . . ?
F29 C57 C54 121.8(16) . . ?
F29 C57 F30 117.0(15) . . ?
F29 C57 F31 103.1(15) . . ?
F30 C57 C54 108.5(10) . . ?
F30 C57 F31 92.0(10) . . ?
F31 C57 C54 109.8(9) . . ?
F29A C57 C54 111.6(14) . . ?
F29A C57 F30A 94.8(11) . . ?
F30A C57 C54 108.1(10) . . ?
F31A C57 C54 120.0(12) . . ?
F31A C57 F29A 116.0(17) . . ?
F31A C57 F30A 102.2(12) . . ?
C59 C58 B1 123.2(7) . . ?
C59 C58 C63 108.5(9) . . ?
C59 C58 C63A 114.7(8) . . ?
C63 C58 B1 118.9(9) . . ?
C63A C58 B1 121.8(8) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 C58 122.4(8) . . ?
C60 C59 H59 118.8 . . ?
C59 C60 C61 122.3(10) . . ?
C59 C60 C64 113.8(9) . . ?
C59 C60 C61A 121.9(9) . . ?
C59 C60 C64A 119.4(9) . . ?
C61 C60 C64 119.3(11) . . ?
C61A C60 C64A 117.9(10) . . ?
C34 B1 C42 114.2(6) . . ?
C34 B1 C50 111.4(7) . . ?
C34 B1 C58 103.6(7) . . ?
C42 B1 C50 104.6(6) . . ?
C58 B1 C42 112.4(7) . . ?
C58 B1 C50 110.7(6) . . ?
C31 C32 F9 109.2(12) . . ?
F10 C32 C31 110.6(13) . . ?
F10 C32 F9 117.5(12) . . ?
F10 C32 C33 103.9(13) . . ?
C33 C32 C31 112.6(11) . . ?
C33 C32 F9 102.7(12) . . ?
F11 C33 F12 101.0(17) . . ?
F11 C33 F13 101.0(17) . . ?
F11 C33 C32 119.7(15) . . ?
F12 C33 F13 95.5(15) . . ?
F12 C33 C32 116.6(16) . . ?
F13 C33 C32 118.8(17) . . ?
F17 C41 C38 112(2) . . ?
F17 C41 F19 107(3) . . ?
F18 C41 C38 117(3) . . ?
F18 C41 F17 109(3) . . ?
F18 C41 F19 103(2) . . ?
F19 C41 C38 109(2) . . ?
C60 C61 H61 124.0 . . ?
C60 C61 C62 112.1(13) . . ?
C62 C61 H61 124.0 . . ?
C61 C62 C63 119.9(14) . . ?
C61 C62 C65 119.8(13) . . ?
C63 C62 C65 118.7(12) . . ?
C58 C63 H63 118.1 . . ?
C62 C63 C58 123.8(13) . . ?
C62 C63 H63 118.1 . . ?
F32 C64 C60 120.1(14) . . ?
F32 C64 F33 107.7(18) . . ?
F32 C64 F34 104.3(17) . . ?
F33 C64 C60 108.4(15) . . ?
F33 C64 F34 102.6(17) . . ?
F34 C64 C60 112.3(13) . . ?
F35 C65 F37 101.9(16) . . ?
F35 C65 C62 111.2(13) . . ?
F36 C65 F35 108.5(16) . . ?
F36 C65 F37 111.9(15) . . ?
F36 C65 C62 113.0(18) . . ?
F37 C65 C62 109.9(15) . . ?
F17A C41A C38 113.3(16) . . ?
F17A C41A F19A 104(3) . . ?
F18A C41A C38 112(3) . . ?
F18A C41A F17A 108(2) . . ?
F18A C41A F19A 106.4(18) . . ?
F19A C41A C38 113.1(19) . . ?
C60 C61A H61A 121.1 . . ?
C62A C61A C60 117.8(12) . . ?
C62A C61A H61A 121.1 . . ?
C61A C62A C63A 120.6(12) . . ?
C61A C62A C65A 122.3(12) . . ?
C63A C62A C65A 117.1(11) . . ?
C58 C63A H63A 119.4 . . ?
C62A C63A C58 121.1(11) . . ?
C62A C63A H63A 119.4 . . ?
F32A C64A C60 112.9(14) . . ?
F32A C64A F33A 105.7(15) . . ?
F32A C64A F34A 108.9(16) . . ?
F33A C64A C60 112.5(12) . . ?
F33A C64A F34A 105.2(14) . . ?
F34A C64A C60 111.1(12) . . ?
F35A C65A F37A 108.8(19) . . ?
F35A C65A C62A 111.4(12) . . ?
F36A C65A F35A 105.7(15) . . ?
F36A C65A F37A 108.5(15) . . ?
F36A C65A C62A 111.6(16) . . ?
F37A C65A C62A 110.7(17) . . ?

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 C2 C3 C4 60.5(6) . . . . ?
Fe1 C2 C6 C5 -59.7(8) . . . . ?
Fe1 C3 C4 C5 58.9(9) . . . . ?
Fe1 C4 C5 C6 60.5(9) . . . . ?
Fe1 C5 C6 C2 60.3(7) . . . . ?
Fe1 C7 C8 C9 -59.1(6) . . . . ?
Fe1 C7 C11 C10 57.2(6) . . . . ?
Fe1 C8 C9 C10 -58.2(6) . . . . ?
Fe1 C9 C10 C11 -61.1(6) . . . . ?
Fe1 C10 C11 C7 -58.7(6) . . . . ?
Fe2 C12 C13 C14 -61.1(6) . . . . ?
Fe2 C12 C16 C15 58.7(6) . . . . ?
Fe2 C13 C14 C15 -56.8(6) . . . . ?
Fe2 C14 C15 C16 -59.0(7) . . . . ?
Fe2 C15 C16 C12 -58.9(6) . . . . ?
Fe2 C17 C18 C19 58.9(6) . . . . ?
Fe2 C17 C21 C20 -62.0(6) . . . . ?
Fe2 C18 C19 C20 61.1(6) . . . . ?
Fe2 C19 C20 C21 56.9(6) . . . . ?
Fe2 C20 C21 C17 62.3(6) . . . . ?
F1 C28 C29 F3 -56.8(9) . . . . ?
F1 C28 C29 F4 59.4(9) . . . . ?
F1 C28 C29 C30 -178.3(8) . . . . ?
F2 C28 C29 F3 57.5(10) . . . . ?
F2 C28 C29 F4 173.7(8) . . . . ?
F2 C28 C29 C30 -64.0(11) . . . . ?
F3 C29 C30 F5 -77.9(11) . . . . ?
F3 C29 C30 F6 168.3(8) . . . . ?
F3 C29 C30 C31 45.3(12) . . . . ?
F4 C29 C30 F5 164.3(8) . . . . ?
F4 C29 C30 F6 50.5(12) . . . . ?
F4 C29 C30 C31 -72.5(12) . . . . ?
F5 C30 C31 F7 55.4(11) . . . . ?
F5 C30 C31 F8 167.3(8) . . . . ?
F5 C30 C31 C32 -67.6(13) . . . . ?
F6 C30 C31 F7 167.7(8) . . . . ?
F6 C30 C31 F8 -80.4(10) . . . . ?
F6 C30 C31 C32 44.7(13) . . . . ?
F7 C31 C32 F9 -62.7(14) . . . . ?
F7 C31 C32 F10 166.5(11) . . . . ?
F7 C31 C32 C33 50.7(15) . . . . ?
F8 C31 C32 F9 -177.9(10) . . . . ?
F8 C31 C32 F10 51.3(16) . . . . ?
F8 C31 C32 C33 -64.5(15) . . . . ?
C1 C2 C3 Fe1 104.8(8) . . . . ?
C1 C2 C3 C4 165.2(9) . . . . ?
C1 C2 C6 Fe1 -105.6(8) . . . . ?
C1 C2 C6 C5 -165.4(9) . . . . ?
C1 C12 C13 Fe2 -107.5(8) . . . . ?
C1 C12 C13 C14 -168.6(8) . . . . ?
C1 C12 C16 Fe2 107.2(9) . . . . ?
C1 C12 C16 C15 166.0(8) . . . . ?
C1 C22 C23 C24 177.9(8) . . . . ?
C1 C22 C27 C26 -178.4(8) . . . . ?
C2 C1 C12 Fe2 103.1(8) . . . . ?
C2 C1 C12 C13 -177.9(7) . . . . ?
C2 C1 C12 C16 19.4(13) . . . . ?
C2 C1 C22 C23 122.2(9) . . . . ?
C2 C1 C22 C27 -57.6(11) . . . . ?
C2 C3 C4 Fe1 -61.0(6) . . . . ?
C2 C3 C4 C5 -2.1(12) . . . . ?
C3 C2 C6 Fe1 57.8(6) . . . . ?
C3 C2 C6 C5 -2.0(11) . . . . ?
C3 C4 C5 Fe1 -59.5(8) . . . . ?
C3 C4 C5 C6 0.9(15) . . . . ?
C4 C5 C6 Fe1 -59.6(9) . . . . ?
C4 C5 C6 C2 0.7(14) . . . . ?
C6 C2 C3 Fe1 -58.0(6) . . . . ?
C6 C2 C3 C4 2.4(10) . . . . ?
C7 C8 C9 Fe1 59.9(6) . . . . ?
C7 C8 C9 C10 1.6(10) . . . . ?
C8 C7 C11 Fe1 -58.5(6) . . . . ?
C8 C7 C11 C10 -1.3(10) . . . . ?
C8 C9 C10 Fe1 58.7(6) . . . . ?
C8 C9 C10 C11 -2.4(10) . . . . ?
C9 C10 C11 Fe1 61.0(7) . . . . ?
C9 C10 C11 C7 2.3(10) . . . . ?
C11 C7 C8 Fe1 58.9(6) . . . . ?
C11 C7 C8 C9 -0.2(9) . . . . ?
C12 C1 C2 Fe1 98.0(9) . . . . ?
C12 C1 C2 C3 17.8(13) . . . . ?
C12 C1 C2 C6 177.8(8) . . . . ?
C12 C1 C22 C23 -60.9(11) . . . . ?
C12 C1 C22 C27 119.3(9) . . . . ?
C12 C13 C14 Fe2 59.6(5) . . . . ?
C12 C13 C14 C15 2.8(9) . . . . ?
C13 C12 C16 Fe2 -57.7(5) . . . . ?
C13 C12 C16 C15 1.1(9) . . . . ?
C13 C14 C15 Fe2 56.7(6) . . . . ?
C13 C14 C15 C16 -2.2(10) . . . . ?
C14 C15 C16 Fe2 59.6(7) . . . . ?
C14 C15 C16 C12 0.7(10) . . . . ?
C16 C12 C13 Fe2 58.7(5) . . . . ?
C16 C12 C13 C14 -2.4(9) . . . . ?
C17 C18 C19 Fe2 -59.8(6) . . . . ?
C17 C18 C19 C20 1.3(10) . . . . ?
C18 C17 C21 Fe2 58.6(6) . . . . ?
C18 C17 C21 C20 -3.5(10) . . . . ?
C18 C19 C20 Fe2 -60.2(6) . . . . ?
C18 C19 C20 C21 -3.3(10) . . . . ?
C19 C20 C21 Fe2 -58.1(6) . . . . ?
C19 C20 C21 C17 4.2(10) . . . . ?
C21 C17 C18 Fe2 -57.5(6) . . . . ?
C21 C17 C18 C19 1.4(10) . . . . ?
C22 C1 C2 Fe1 -85.3(8) . . . . ?
C22 C1 C2 C3 -165.5(8) . . . . ?
C22 C1 C2 C6 -5.5(12) . . . . ?
C22 C1 C12 Fe2 -73.5(8) . . . . ?
C22 C1 C12 C13 5.4(11) . . . . ?
C22 C1 C12 C16 -157.3(8) . . . . ?
C22 C23 C24 C25 2.8(15) . . . . ?
C23 C22 C27 C26 1.8(14) . . . . ?
C23 C24 C25 C26 -2.7(16) . . . . ?
C23 C24 C25 C28 -179.6(9) . . . . ?
C24 C25 C26 C27 2.2(16) . . . . ?
C24 C25 C28 F1 -40.7(13) . . . . ?
C24 C25 C28 F2 -157.1(9) . . . . ?
C24 C25 C28 C29 78.2(13) . . . . ?
C25 C26 C27 C22 -1.8(15) . . . . ?
C25 C28 C29 F3 -177.9(8) . . . . ?
C25 C28 C29 F4 -61.7(12) . . . . ?
C25 C28 C29 C30 60.6(13) . . . . ?
C26 C25 C28 F1 142.4(10) . . . . ?
C26 C25 C28 F2 26.0(14) . . . . ?
C26 C25 C28 C29 -98.7(12) . . . . ?
C27 C22 C23 C24 -2.3(14) . . . . ?
C28 C25 C26 C27 179.0(9) . . . . ?
C28 C29 C30 F5 42.2(13) . . . . ?
C28 C29 C30 F6 -71.6(11) . . . . ?
C28 C29 C30 C31 165.4(8) . . . . ?
C29 C30 C31 F7 -69.2(12) . . . . ?
C29 C30 C31 F8 42.7(12) . . . . ?
C29 C30 C31 C32 167.9(11) . . . . ?
C30 C31 C32 F9 58.9(14) . . . . ?
C30 C31 C32 F10 -71.9(16) . . . . ?
C30 C31 C32 C33 172.3(11) . . . . ?
C31 C32 C33 F11 52(2) . . . . ?
C31 C32 C33 F12 -69.7(17) . . . . ?
C31 C32 C33 F13 176.9(13) . . . . ?
C34 C35 C36 C37 3.3(12) . . . . ?
C34 C35 C36 C40 178.8(7) . . . . ?
C35 C34 C39 C38 0.8(11) . . . . ?
C35 C34 B1 C42 155.4(7) . . . . ?
C35 C34 B1 C50 37.2(9) . . . . ?
C35 C34 B1 C58 -81.9(8) . . . . ?
C35 C36 C37 C38 -0.1(12) . . . . ?
C35 C36 C40 F14 178.5(7) . . . . ?
C35 C36 C40 F15 -59.8(10) . . . . ?
C35 C36 C40 F16 59.6(10) . . . . ?
C36 C37 C38 C39 -2.5(13) . . . . ?
C36 C37 C38 C41 -164(2) . . . . ?
C36 C37 C38 C41A 173(2) . . . . ?
C37 C36 C40 F14 -5.9(12) . . . . ?
C37 C36 C40 F15 115.8(9) . . . . ?
C37 C36 C40 F16 -124.8(8) . . . . ?
C37 C38 C39 C34 2.2(13) . . . . ?
C37 C38 C41 F17 -127(3) . . . . ?
C37 C38 C41 F18 107(3) . . . . ?
C37 C38 C41 F19 -8(4) . . . . ?
C37 C38 C41A F17A -146(2) . . . . ?
C37 C38 C41A F18A 92(3) . . . . ?
C37 C38 C41A F19A -28(3) . . . . ?
C39 C34 C35 C36 -3.4(10) . . . . ?
C39 C34 B1 C42 -28.1(9) . . . . ?
C39 C34 B1 C50 -146.4(6) . . . . ?
C39 C34 B1 C58 94.5(8) . . . . ?
C39 C38 C41 F17 70(4) . . . . ?
C39 C38 C41 F18 -56(3) . . . . ?
C39 C38 C41 F19 -172(2) . . . . ?
C39 C38 C41A F17A 30(4) . . . . ?
C39 C38 C41A F18A -92(2) . . . . ?
C39 C38 C41A F19A 148(2) . . . . ?
C40 C36 C37 C38 -175.6(8) . . . . ?
C42 C43 C44 C45 -1.7(11) . . . . ?
C42 C43 C44 C48 178.0(7) . . . . ?
C43 C42 C47 C46 1.3(11) . . . . ?
C43 C42 B1 C34 -40.5(9) . . . . ?
C43 C42 B1 C50 81.6(8) . . . . ?
C43 C42 B1 C58 -158.2(7) . . . . ?
C43 C44 C45 C46 4.0(12) . . . . ?
C43 C44 C48 F20 169.2(8) . . . . ?
C43 C44 C48 F21 48.7(11) . . . . ?
C43 C44 C48 F40 -71.5(11) . . . . ?
C44 C45 C46 C47 -3.8(13) . . . . ?
C44 C45 C46 C49 178.1(9) . . . . ?
C45 C44 C48 F20 -11.1(12) . . . . ?
C45 C44 C48 F21 -131.6(9) . . . . ?
C45 C44 C48 F40 108.2(9) . . . . ?
C45 C46 C47 C42 1.1(13) . . . . ?
C45 C46 C49 F23 32.0(16) . . . . ?
C45 C46 C49 F24 153.7(10) . . . . ?
C45 C46 C49 F25 -92.1(13) . . . . ?
C47 C42 C43 C44 -1.0(11) . . . . ?
C47 C42 B1 C34 144.6(7) . . . . ?
C47 C42 B1 C50 -93.3(8) . . . . ?
C47 C42 B1 C58 26.9(10) . . . . ?
C47 C46 C49 F23 -146.1(11) . . . . ?
C47 C46 C49 F24 -24.3(15) . . . . ?
C47 C46 C49 F25 89.8(14) . . . . ?
C48 C44 C45 C46 -175.7(8) . . . . ?
C49 C46 C47 C42 179.1(9) . . . . ?
C50 C51 C52 C53 0.7(12) . . . . ?
C50 C51 C52 C56 176.9(7) . . . . ?
C51 C50 C55 C54 -5.6(11) . . . . ?
C51 C50 B1 C34 36.4(9) . . . . ?
C51 C50 B1 C42 -87.5(8) . . . . ?
C51 C50 B1 C58 151.2(7) . . . . ?
C51 C52 C53 C54 -1.3(12) . . . . ?
C51 C52 C56 F26 -170.7(8) . . . . ?
C51 C52 C56 F27 69.5(10) . . . . ?
C51 C52 C56 F28 -46.0(10) . . . . ?
C52 C53 C54 C55 -1.7(13) . . . . ?
C52 C53 C54 C57 176.7(9) . . . . ?
C53 C52 C56 F26 5.7(12) . . . . ?
C53 C52 C56 F27 -114.1(8) . . . . ?
C53 C52 C56 F28 130.4(8) . . . . ?
C53 C54 C55 C50 5.3(13) . . . . ?
C53 C54 C57 F29 -100.9(19) . . . . ?
C53 C54 C57 F30 39.5(14) . . . . ?
C53 C54 C57 F31 138.7(10) . . . . ?
C53 C54 C57 F29A -128.3(13) . . . . ?
C53 C54 C57 F30A -25.4(14) . . . . ?
C53 C54 C57 F31A 91.1(18) . . . . ?
C55 C50 C51 C52 2.8(11) . . . . ?
C55 C50 B1 C34 -151.5(7) . . . . ?
C55 C50 B1 C42 84.6(8) . . . . ?
C55 C50 B1 C58 -36.7(11) . . . . ?
C55 C54 C57 F29 77.6(19) . . . . ?
C55 C54 C57 F30 -142.0(10) . . . . ?
C55 C54 C57 F31 -42.8(13) . . . . ?
C55 C54 C57 F29A 50.2(15) . . . . ?
C55 C54 C57 F30A 153.1(10) . . . . ?
C55 C54 C57 F31A -90.4(17) . . . . ?
C56 C52 C53 C54 -177.5(8) . . . . ?
C57 C54 C55 C50 -173.2(9) . . . . ?
C58 C59 C60 C61 35(2) . . . . ?
C58 C59 C60 C64 -169.4(12) . . . . ?
C58 C59 C60 C61A -15.0(18) . . . . ?
C58 C59 C60 C64A 175.9(12) . . . . ?
C59 C58 B1 C34 88.6(9) . . . . ?
C59 C58 B1 C42 -147.5(8) . . . . ?
C59 C58 B1 C50 -31.0(12) . . . . ?
C59 C58 C63 C62 21(2) . . . . ?
C59 C58 C63A C62A -6.4(19) . . . . ?
C59 C60 C61 C62 -30(3) . . . . ?
C59 C60 C64 F32 39(2) . . . . ?
C59 C60 C64 F33 -84.8(19) . . . . ?
C59 C60 C64 F34 162.6(16) . . . . ?
C59 C60 C61A C62A 9(2) . . . . ?
C59 C60 C64A F32A 91.3(17) . . . . ?
C59 C60 C64A F33A -28(2) . . . . ?
C59 C60 C64A F34A -145.9(14) . . . . ?
C60 C61 C62 C63 23(3) . . . . ?
C60 C61 C62 C65 -172(2) . . . . ?
C60 C61A C62A C63A -2(3) . . . . ?
C60 C61A C62A C65A 175.4(18) . . . . ?
B1 C34 C35 C36 173.2(7) . . . . ?
B1 C34 C39 C38 -175.9(7) . . . . ?
B1 C42 C43 C44 -176.3(7) . . . . ?
B1 C42 C47 C46 176.4(7) . . . . ?
B1 C50 C51 C52 175.4(7) . . . . ?
B1 C50 C55 C54 -178.1(8) . . . . ?
B1 C58 C59 C60 -172.6(9) . . . . ?
B1 C58 C63 C62 168.2(17) . . . . ?
B1 C58 C63A C62A 179.3(13) . . . . ?
F9 C32 C33 F11 169.8(14) . . . . ?
F9 C32 C33 F12 47.7(15) . . . . ?
F9 C32 C33 F13 -65.8(16) . . . . ?
F10 C32 C33 F11 -67.2(17) . . . . ?
F10 C32 C33 F12 170.6(13) . . . . ?
F10 C32 C33 F13 57.2(18) . . . . ?
C41 C38 C39 C34 165.7(18) . . . . ?
C61 C60 C64 F32 -164(2) . . . . ?
C61 C60 C64 F33 72(2) . . . . ?
C61 C60 C64 F34 -41(3) . . . . ?
C61 C62 C63 C58 -21(3) . . . . ?
C61 C62 C65 F35 -8(3) . . . . ?
C61 C62 C65 F36 114(2) . . . . ?
C61 C62 C65 F37 -120(2) . . . . ?
C63 C58 C59 C60 -26.7(16) . . . . ?
C63 C58 B1 C34 -54.0(13) . . . . ?
C63 C58 B1 C42 69.8(14) . . . . ?
C63 C58 B1 C50 -173.6(12) . . . . ?
C63 C62 C65 F35 157(2) . . . . ?
C63 C62 C65 F36 -81(3) . . . . ?
C63 C62 C65 F37 45(3) . . . . ?
C64 C60 C61 C62 175.4(17) . . . . ?
C65 C62 C63 C58 173.3(19) . . . . ?
C41A C38 C39 C34 -174(2) . . . . ?
C61A C60 C64A F32A -78.2(19) . . . . ?
C61A C60 C64A F33A 162.2(16) . . . . ?
C61A C60 C64A F34A 45(2) . . . . ?
C61A C62A C63A C58 1(3) . . . . ?
C61A C62A C65A F35A 24(3) . . . . ?
C61A C62A C65A F36A 142.3(17) . . . . ?
C61A C62A C65A F37A -97(2) . . . . ?
C63A C58 C59 C60 13.3(15) . . . . ?
C63A C58 B1 C34 -97.6(11) . . . . ?
C63A C58 B1 C42 26.2(13) . . . . ?
C63A C58 B1 C50 142.8(10) . . . . ?
C63A C62A C65A F35A -158.2(17) . . . . ?
C63A C62A C65A F36A -40(2) . . . . ?
C63A C62A C65A F37A 81(2) . . . . ?
C64A C60 C61A C62A 178.0(15) . . . . ?
C65A C62A C63A C58 -176.2(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.308 0.149 0.774 176.7 59.1 '1.5 CH2Cl2'
2 0.692 0.851 0.226 176.7 59.3 '1.5 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lc50f2
_database_code_depnum_ccdc_archive 'CCDC 2095439'
loop_
_audit_author_name
_audit_author_address
'Bernhard Weibert'
;Universitaet Konstanz
Germany
;
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 Br Fe2 O'
_chemical_formula_sum            'C27 H23 Br Fe2 O'
_chemical_formula_weight         555.06
_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'
Br Br -0.2901 2.4595 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2087(3)
_cell_length_b                   22.3002(8)
_cell_length_c                   9.2773(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.140(2)
_cell_angle_gamma                90
_cell_volume                     2110.56(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15831
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      1.83
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.439
_exptl_absorpt_coefficient_mu    3.286
_exptl_absorpt_correction_T_max  0.2457
_exptl_absorpt_correction_T_min  0.1089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11459
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.826
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
 140 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4136
_reflns_number_total             4585
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.074
_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)+(0.0406P)²+3.7573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C24(H24), C26(H26), C27(H27)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br1 Br -0.01528(3) 0.35221(2) 0.13591(3) 0.02385(10) Uani 1 1 d . . . . .
Fe1 Fe 0.76640(3) 0.33324(2) 0.58443(4) 0.01296(10) Uani 1 1 d . . . . .
Fe2 Fe 0.31503(4) 0.43097(2) 0.83536(4) 0.01441(10) Uani 1 1 d . . . . .
O1 O 0.52553(17) 0.44086(7) 0.5441(2) 0.0148(4) Uani 1 1 d . . . . .
H1 H 0.482705 0.465956 0.590780 0.022 Uiso 1 1 calc R U . . .
C1 C 0.4667(2) 0.38268(10) 0.5565(3) 0.0127(5) Uani 1 1 d . . . . .
C2 C 0.5711(2) 0.33656(11) 0.5279(3) 0.0122(5) Uani 1 1 d . . . . .
C3 C 0.6476(3) 0.33382(11) 0.4021(3) 0.0150(5) Uani 1 1 d . . . . .
H3 H 0.647919 0.362601 0.326653 0.018 Uiso 1 1 calc R U . . .
C4 C 0.7233(3) 0.28019(12) 0.4103(3) 0.0177(5) Uani 1 1 d . . . . .
H4 H 0.783899 0.267183 0.341630 0.021 Uiso 1 1 calc R U . . .
C5 C 0.6925(3) 0.24943(11) 0.5393(3) 0.0170(5) Uani 1 1 d . . . . .
H5 H 0.728576 0.212278 0.571345 0.020 Uiso 1 1 calc R U . . .
C6 C 0.5984(2) 0.28406(11) 0.6114(3) 0.0144(5) Uani 1 1 d . . . . .
H6 H 0.560262 0.273989 0.700025 0.017 Uiso 1 1 calc R U . . .
C7 C 0.8184(3) 0.41238(12) 0.6817(3) 0.0199(5) Uani 1 1 d . . . . .
H7 H 0.762554 0.445760 0.695978 0.024 Uiso 1 1 calc R U . . .
C8 C 0.8403(3) 0.36414(12) 0.7791(3) 0.0185(5) Uani 1 1 d . . . . .
H8 H 0.801495 0.359453 0.869922 0.022 Uiso 1 1 calc R U . . .
C9 C 0.9310(3) 0.32384(12) 0.7169(3) 0.0192(5) Uani 1 1 d . . . . .
H9 H 0.963166 0.287649 0.759000 0.023 Uiso 1 1 calc R U . . .
C10 C 0.9647(3) 0.34739(13) 0.5806(3) 0.0218(6) Uani 1 1 d . . . . .
H10 H 1.023322 0.329762 0.515730 0.026 Uiso 1 1 calc R U . . .
C11 C 0.8948(3) 0.40208(13) 0.5588(3) 0.0209(5) Uani 1 1 d . . . . .
H11 H 0.898435 0.427318 0.476600 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4165(2) 0.37390(11) 0.7072(3) 0.0138(5) Uani 1 1 d . . . . .
C13 C 0.2937(3) 0.34812(10) 0.7425(3) 0.0151(5) Uani 1 1 d . . . . .
H13 H 0.226016 0.336068 0.675609 0.018 Uiso 1 1 calc R U . . .
C14 C 0.2905(3) 0.34364(11) 0.8958(3) 0.0177(5) Uani 1 1 d . . . . .
H14 H 0.220155 0.328256 0.948824 0.021 Uiso 1 1 calc R U . . .
C15 C 0.4112(3) 0.36626(12) 0.9553(3) 0.0188(5) Uani 1 1 d . . . . .
H15 H 0.435527 0.368440 1.054963 0.023 Uiso 1 1 calc R U . . .
C16 C 0.4892(3) 0.38506(11) 0.8393(3) 0.0162(5) Uani 1 1 d . . . . .
H16 H 0.574448 0.402029 0.848172 0.019 Uiso 1 1 calc R U . . .
C17 C 0.2876(3) 0.51290(11) 0.7365(3) 0.0189(5) Uani 1 1 d . . . . .
H17 H 0.321266 0.524958 0.646858 0.023 Uiso 1 1 calc R U . . .
C18 C 0.1648(3) 0.48378(12) 0.7566(3) 0.0236(6) Uani 1 1 d . . . . .
H18 H 0.102183 0.472989 0.682761 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1532(3) 0.47392(13) 0.9066(4) 0.0310(7) Uani 1 1 d . . . . .
H19 H 0.080936 0.455613 0.950886 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2680(4) 0.49606(13) 0.9792(3) 0.0303(7) Uani 1 1 d . . . . .
H20 H 0.286505 0.494736 1.080227 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3502(3) 0.52052(12) 0.8742(3) 0.0238(6) Uani 1 1 d . . . . .
H21 H 0.433063 0.538885 0.893039 0.029 Uiso 1 1 calc R U . . .
C22 C 0.3536(2) 0.37578(11) 0.4445(3) 0.0136(5) Uani 1 1 d . . . . .
C23 C 0.2771(3) 0.42491(11) 0.4024(3) 0.0162(5) Uani 1 1 d . . . . .
H23 H 0.299690 0.463601 0.438219 0.019 Uiso 1 1 calc R U . . .
C24 C 0.1684(3) 0.41851(11) 0.3090(3) 0.0171(5) Uani 1 1 d . . . . .
H24 H 0.116499 0.452283 0.281466 0.021 Uiso 1 1 calc R U . . .
C25 C 0.1373(3) 0.36220(12) 0.2570(3) 0.0171(5) Uani 1 1 d . . . . .
C26 C 0.2123(3) 0.31242(11) 0.2938(3) 0.0175(5) Uani 1 1 d . . . . .
H26 H 0.190416 0.274079 0.255294 0.021 Uiso 1 1 calc R U . . .
C27 C 0.3201(3) 0.31956(11) 0.3880(3) 0.0168(5) Uani 1 1 d . . . . .
H27 H 0.371931 0.285644 0.414440 0.020 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
Br1 C25 1.899(3) . ?
Fe1 C2 2.044(2) . ?
Fe1 C3 2.044(3) . ?
Fe1 C4 2.037(3) . ?
Fe1 C5 2.053(3) . ?
Fe1 C6 2.058(2) . ?
Fe1 C7 2.044(3) . ?
Fe1 C8 2.051(3) . ?
Fe1 C9 2.055(3) . ?
Fe1 C10 2.050(3) . ?
Fe1 C11 2.038(3) . ?
Fe2 C12 2.049(2) . ?
Fe2 C13 2.047(2) . ?
Fe2 C14 2.044(3) . ?
Fe2 C15 2.050(3) . ?
Fe2 C16 2.051(3) . ?
Fe2 C17 2.059(3) . ?
Fe2 C18 2.047(3) . ?
Fe2 C19 2.041(3) . ?
Fe2 C20 2.041(3) . ?
Fe2 C21 2.059(3) . ?
O1 H1 0.8400 . ?
O1 C1 1.436(3) . ?
C1 C2 1.512(3) . ?
C1 C12 1.519(3) . ?
C1 C22 1.532(3) . ?
C2 C3 1.429(3) . ?
C2 C6 1.426(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.424(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.419(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.417(4) . ?
C7 C11 1.423(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.428(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.423(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.424(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.428(3) . ?
C12 C16 1.431(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.427(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.423(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.425(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.431(4) . ?
C17 C21 1.417(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.418(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.418(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.418(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 C27 1.396(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C25 C26 1.384(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(4) . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C5 68.48(10) . . ?
C2 Fe1 C6 40.67(9) . . ?
C2 Fe1 C8 122.50(10) . . ?
C2 Fe1 C9 157.69(10) . . ?
C2 Fe1 C10 160.77(11) . . ?
C3 Fe1 C2 40.92(10) . . ?
C3 Fe1 C5 68.58(10) . . ?
C3 Fe1 C6 68.45(10) . . ?
C3 Fe1 C8 156.08(10) . . ?
C3 Fe1 C9 160.40(11) . . ?
C3 Fe1 C10 122.71(11) . . ?
C4 Fe1 C2 68.76(10) . . ?
C4 Fe1 C3 40.86(10) . . ?
C4 Fe1 C5 40.76(10) . . ?
C4 Fe1 C6 68.33(10) . . ?
C4 Fe1 C7 153.74(11) . . ?
C4 Fe1 C8 162.78(11) . . ?
C4 Fe1 C9 124.23(11) . . ?
C4 Fe1 C10 105.06(11) . . ?
C4 Fe1 C11 117.77(11) . . ?
C5 Fe1 C6 40.39(10) . . ?
C5 Fe1 C9 108.38(11) . . ?
C7 Fe1 C2 108.48(10) . . ?
C7 Fe1 C3 119.76(11) . . ?
C7 Fe1 C5 164.56(11) . . ?
C7 Fe1 C6 127.62(10) . . ?
C7 Fe1 C8 40.50(11) . . ?
C7 Fe1 C9 68.33(11) . . ?
C7 Fe1 C10 68.54(11) . . ?
C8 Fe1 C5 127.31(11) . . ?
C8 Fe1 C6 110.66(10) . . ?
C8 Fe1 C9 40.70(11) . . ?
C9 Fe1 C6 122.63(11) . . ?
C10 Fe1 C5 119.49(11) . . ?
C10 Fe1 C6 155.72(11) . . ?
C10 Fe1 C8 68.43(11) . . ?
C10 Fe1 C9 40.56(11) . . ?
C11 Fe1 C2 124.61(10) . . ?
C11 Fe1 C3 105.25(11) . . ?
C11 Fe1 C5 153.51(11) . . ?
C11 Fe1 C6 163.25(11) . . ?
C11 Fe1 C7 40.82(11) . . ?
C11 Fe1 C8 68.43(11) . . ?
C11 Fe1 C9 68.38(11) . . ?
C11 Fe1 C10 40.76(11) . . ?
C12 Fe2 C15 68.62(10) . . ?
C12 Fe2 C16 40.86(10) . . ?
C12 Fe2 C17 110.84(10) . . ?
C12 Fe2 C21 128.00(11) . . ?
C13 Fe2 C12 40.80(10) . . ?
C13 Fe2 C15 68.55(11) . . ?
C13 Fe2 C16 68.62(10) . . ?
C13 Fe2 C17 127.07(11) . . ?
C13 Fe2 C18 107.61(11) . . ?
C13 Fe2 C21 164.70(11) . . ?
C14 Fe2 C12 68.72(10) . . ?
C14 Fe2 C13 40.84(10) . . ?
C14 Fe2 C15 40.68(11) . . ?
C14 Fe2 C16 68.56(11) . . ?
C14 Fe2 C17 162.09(12) . . ?
C14 Fe2 C18 123.24(11) . . ?
C14 Fe2 C21 153.95(12) . . ?
C15 Fe2 C16 40.67(10) . . ?
C15 Fe2 C17 157.05(11) . . ?
C15 Fe2 C21 120.73(12) . . ?
C16 Fe2 C17 123.65(10) . . ?
C16 Fe2 C21 109.62(11) . . ?
C18 Fe2 C12 122.58(11) . . ?
C18 Fe2 C15 159.39(11) . . ?
C18 Fe2 C16 158.63(11) . . ?
C18 Fe2 C17 40.80(11) . . ?
C18 Fe2 C21 68.16(12) . . ?
C19 Fe2 C12 155.82(13) . . ?
C19 Fe2 C13 119.04(12) . . ?
C19 Fe2 C14 104.45(11) . . ?
C19 Fe2 C15 122.12(12) . . ?
C19 Fe2 C16 160.09(12) . . ?
C19 Fe2 C17 68.27(11) . . ?
C19 Fe2 C18 40.60(13) . . ?
C19 Fe2 C20 40.66(14) . . ?
C19 Fe2 C21 68.04(12) . . ?
C20 Fe2 C12 163.24(13) . . ?
C20 Fe2 C13 153.29(12) . . ?
C20 Fe2 C14 117.65(11) . . ?
C20 Fe2 C15 105.40(12) . . ?
C20 Fe2 C16 124.64(13) . . ?
C20 Fe2 C17 68.21(11) . . ?
C20 Fe2 C18 68.45(13) . . ?
C20 Fe2 C21 40.48(12) . . ?
C21 Fe2 C17 40.27(11) . . ?
C1 O1 H1 109.5 . . ?
O1 C1 C2 107.52(19) . . ?
O1 C1 C12 110.29(19) . . ?
O1 C1 C22 110.07(19) . . ?
C2 C1 C12 109.8(2) . . ?
C2 C1 C22 109.3(2) . . ?
C12 C1 C22 109.8(2) . . ?
C1 C2 Fe1 131.82(17) . . ?
C3 C2 Fe1 69.54(14) . . ?
C3 C2 C1 125.7(2) . . ?
C6 C2 Fe1 70.21(14) . . ?
C6 C2 C1 126.0(2) . . ?
C6 C2 C3 107.9(2) . . ?
Fe1 C3 H3 126.6 . . ?
C2 C3 Fe1 69.54(14) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Fe1 69.30(15) . . ?
C4 C3 C2 107.7(2) . . ?
C4 C3 H3 126.1 . . ?
Fe1 C4 H4 125.6 . . ?
C3 C4 Fe1 69.84(14) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 Fe1 70.22(15) . . ?
C5 C4 C3 108.2(2) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 126.5 . . ?
C4 C5 Fe1 69.02(15) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 Fe1 70.03(14) . . ?
C6 C5 C4 108.0(2) . . ?
C6 C5 H5 126.0 . . ?
Fe1 C6 H6 127.0 . . ?
C2 C6 Fe1 69.12(14) . . ?
C2 C6 H6 125.9 . . ?
C5 C6 Fe1 69.59(14) . . ?
C5 C6 C2 108.2(2) . . ?
C5 C6 H6 125.9 . . ?
Fe1 C7 H7 126.2 . . ?
C8 C7 Fe1 70.02(15) . . ?
C8 C7 H7 126.0 . . ?
C8 C7 C11 108.1(2) . . ?
C11 C7 Fe1 69.38(15) . . ?
C11 C7 H7 126.0 . . ?
Fe1 C8 H8 126.3 . . ?
C7 C8 Fe1 69.48(15) . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 108.0(2) . . ?
C9 C8 Fe1 69.80(15) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 126.5 . . ?
C8 C9 Fe1 69.50(15) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 Fe1 69.54(16) . . ?
C10 C9 C8 108.0(2) . . ?
C10 C9 H9 126.0 . . ?
Fe1 C10 H10 126.4 . . ?
C9 C10 Fe1 69.90(15) . . ?
C9 C10 H10 126.1 . . ?
C9 C10 C11 107.8(2) . . ?
C11 C10 Fe1 69.17(15) . . ?
C11 C10 H10 126.1 . . ?
Fe1 C11 H11 125.8 . . ?
C7 C11 Fe1 69.80(15) . . ?
C7 C11 C10 108.1(2) . . ?
C7 C11 H11 125.9 . . ?
C10 C11 Fe1 70.07(16) . . ?
C10 C11 H11 125.9 . . ?
C1 C12 Fe2 130.47(17) . . ?
C13 C12 Fe2 69.52(14) . . ?
C13 C12 C1 126.3(2) . . ?
C13 C12 C16 107.8(2) . . ?
C16 C12 Fe2 69.64(14) . . ?
C16 C12 C1 125.7(2) . . ?
Fe2 C13 H13 126.4 . . ?
C12 C13 Fe2 69.68(14) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 Fe2 69.49(14) . . ?
C14 C13 C12 108.0(2) . . ?
C14 C13 H13 126.0 . . ?
Fe2 C14 H14 126.1 . . ?
C13 C14 Fe2 69.67(14) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 Fe2 69.87(15) . . ?
C15 C14 C13 108.1(2) . . ?
C15 C14 H14 126.0 . . ?
Fe2 C15 H15 126.5 . . ?
C14 C15 Fe2 69.45(15) . . ?
C14 C15 H15 125.9 . . ?
C14 C15 C16 108.1(2) . . ?
C16 C15 Fe2 69.69(15) . . ?
C16 C15 H15 125.9 . . ?
Fe2 C16 H16 126.4 . . ?
C12 C16 Fe2 69.51(14) . . ?
C12 C16 H16 126.0 . . ?
C15 C16 Fe2 69.64(15) . . ?
C15 C16 C12 108.0(2) . . ?
C15 C16 H16 126.0 . . ?
Fe2 C17 H17 126.4 . . ?
C18 C17 Fe2 69.16(15) . . ?
C18 C17 H17 126.1 . . ?
C21 C17 Fe2 69.85(15) . . ?
C21 C17 H17 126.1 . . ?
C21 C17 C18 107.7(2) . . ?
Fe2 C18 H18 125.9 . . ?
C17 C18 Fe2 70.05(15) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 Fe2 69.47(17) . . ?
C19 C18 C17 107.7(3) . . ?
C19 C18 H18 126.2 . . ?
Fe2 C19 H19 126.1 . . ?
C18 C19 Fe2 69.94(16) . . ?
C18 C19 H19 125.8 . . ?
C18 C19 C20 108.3(3) . . ?
C20 C19 Fe2 69.68(17) . . ?
C20 C19 H19 125.8 . . ?
Fe2 C20 H20 125.5 . . ?
C19 C20 Fe2 69.66(17) . . ?
C19 C20 H20 126.0 . . ?
C19 C20 C21 107.9(3) . . ?
C21 C20 Fe2 70.43(16) . . ?
C21 C20 H20 126.0 . . ?
Fe2 C21 H21 126.8 . . ?
C17 C21 Fe2 69.87(15) . . ?
C17 C21 C20 108.3(3) . . ?
C17 C21 H21 125.8 . . ?
C20 C21 Fe2 69.09(16) . . ?
C20 C21 H21 125.8 . . ?
C23 C22 C1 120.8(2) . . ?
C23 C22 C27 118.3(2) . . ?
C27 C22 C1 120.8(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.7(2) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 Br1 119.1(2) . . ?
C24 C25 C26 121.8(2) . . ?
C26 C25 Br1 119.1(2) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.8(2) . . ?
C27 C26 H26 120.6 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.1(2) . . ?
C26 C27 H27 119.5 . . ?

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
Br1 C25 C26 C27 -176.90(19) . . . . ?
Fe1 C2 C3 C4 58.98(18) . . . . ?
Fe1 C2 C6 C5 -58.76(18) . . . . ?
Fe1 C3 C4 C5 59.97(19) . . . . ?
Fe1 C4 C5 C6 59.41(18) . . . . ?
Fe1 C5 C6 C2 58.47(17) . . . . ?
Fe1 C7 C8 C9 59.38(19) . . . . ?
Fe1 C7 C11 C10 -59.83(19) . . . . ?
Fe1 C8 C9 C10 59.08(19) . . . . ?
Fe1 C9 C10 C11 58.99(19) . . . . ?
Fe1 C10 C11 C7 59.66(19) . . . . ?
Fe2 C12 C13 C14 -59.11(17) . . . . ?
Fe2 C12 C16 C15 59.20(18) . . . . ?
Fe2 C13 C14 C15 -59.54(18) . . . . ?
Fe2 C14 C15 C16 -59.14(18) . . . . ?
Fe2 C15 C16 C12 -59.12(18) . . . . ?
Fe2 C17 C18 C19 59.50(18) . . . . ?
Fe2 C17 C21 C20 -58.55(19) . . . . ?
Fe2 C18 C19 C20 59.3(2) . . . . ?
Fe2 C19 C20 C21 60.3(2) . . . . ?
Fe2 C20 C21 C17 59.03(19) . . . . ?
O1 C1 C2 Fe1 38.8(3) . . . . ?
O1 C1 C2 C3 -54.9(3) . . . . ?
O1 C1 C2 C6 133.9(2) . . . . ?
O1 C1 C12 Fe2 43.5(3) . . . . ?
O1 C1 C12 C13 136.7(2) . . . . ?
O1 C1 C12 C16 -49.4(3) . . . . ?
O1 C1 C22 C23 -33.0(3) . . . . ?
O1 C1 C22 C27 150.6(2) . . . . ?
C1 C2 C3 Fe1 127.5(2) . . . . ?
C1 C2 C3 C4 -173.6(2) . . . . ?
C1 C2 C6 Fe1 -127.9(2) . . . . ?
C1 C2 C6 C5 173.3(2) . . . . ?
C1 C12 C13 Fe2 -125.8(2) . . . . ?
C1 C12 C13 C14 175.1(2) . . . . ?
C1 C12 C16 Fe2 125.9(2) . . . . ?
C1 C12 C16 C15 -174.9(2) . . . . ?
C1 C22 C23 C24 -175.2(2) . . . . ?
C1 C22 C27 C26 175.6(2) . . . . ?
C2 C1 C12 Fe2 161.76(19) . . . . ?
C2 C1 C12 C13 -105.0(3) . . . . ?
C2 C1 C12 C16 68.9(3) . . . . ?
C2 C1 C22 C23 -150.9(2) . . . . ?
C2 C1 C22 C27 32.7(3) . . . . ?
C2 C3 C4 Fe1 -59.14(17) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C2 C6 Fe1 59.59(17) . . . . ?
C3 C2 C6 C5 0.8(3) . . . . ?
C3 C4 C5 Fe1 -59.73(18) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 Fe1 -58.78(18) . . . . ?
C4 C5 C6 C2 -0.3(3) . . . . ?
C6 C2 C3 Fe1 -60.01(17) . . . . ?
C6 C2 C3 C4 -1.0(3) . . . . ?
C7 C8 C9 Fe1 -59.18(18) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C7 C11 Fe1 59.56(18) . . . . ?
C8 C7 C11 C10 -0.3(3) . . . . ?
C8 C9 C10 Fe1 -59.06(19) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 Fe1 -59.45(19) . . . . ?
C9 C10 C11 C7 0.2(3) . . . . ?
C11 C7 C8 Fe1 -59.16(18) . . . . ?
C11 C7 C8 C9 0.2(3) . . . . ?
C12 C1 C2 Fe1 -81.2(3) . . . . ?
C12 C1 C2 C3 -174.9(2) . . . . ?
C12 C1 C2 C6 13.9(3) . . . . ?
C12 C1 C22 C23 88.6(3) . . . . ?
C12 C1 C22 C27 -87.8(3) . . . . ?
C12 C13 C14 Fe2 59.22(17) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C12 C16 Fe2 -59.27(17) . . . . ?
C13 C12 C16 C15 -0.1(3) . . . . ?
C13 C14 C15 Fe2 59.42(17) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 Fe2 58.99(18) . . . . ?
C14 C15 C16 C12 -0.1(3) . . . . ?
C16 C12 C13 Fe2 59.35(17) . . . . ?
C16 C12 C13 C14 0.2(3) . . . . ?
C17 C18 C19 Fe2 -59.87(18) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C18 C17 C21 Fe2 58.99(18) . . . . ?
C18 C17 C21 C20 0.4(3) . . . . ?
C18 C19 C20 Fe2 -59.47(19) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C19 C20 C21 Fe2 -59.8(2) . . . . ?
C19 C20 C21 C17 -0.8(3) . . . . ?
C21 C17 C18 Fe2 -59.43(18) . . . . ?
C21 C17 C18 C19 0.1(3) . . . . ?
C22 C1 C2 Fe1 158.24(18) . . . . ?
C22 C1 C2 C3 64.5(3) . . . . ?
C22 C1 C2 C6 -106.7(3) . . . . ?
C22 C1 C12 Fe2 -78.0(3) . . . . ?
C22 C1 C12 C13 15.2(3) . . . . ?
C22 C1 C12 C16 -170.9(2) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C22 C27 C26 -0.9(4) . . . . ?
C23 C24 C25 Br1 177.32(19) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C24 C25 C26 C27 1.3(4) . . . . ?
C25 C26 C27 C22 -0.4(4) . . . . ?
C27 C22 C23 C24 1.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lc57
_database_code_depnum_ccdc_archive 'CCDC 2095445'
loop_
_audit_author_name
_audit_author_address
'Bernhard Weibert'
;Universitaet Konstanz
Germany
;
_audit_update_record             
;
2021-07-09 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-06-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H21 F6 Fe2, C32 H12 B F24'
_chemical_formula_sum            'C61 H33 B F30 Fe2'
_chemical_formula_weight         1458.38
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z

_cell_length_a                   13.0996(5)
_cell_length_b                   20.2030(7)
_cell_length_c                   22.6739(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.688(3)
_cell_angle_gamma                90
_cell_volume                     5994.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24491
_cell_measurement_temperature    100
_cell_measurement_theta_max      62.65
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.428
_exptl_absorpt_coefficient_mu    5.104
_exptl_absorpt_correction_T_max  0.2100
_exptl_absorpt_correction_T_min  0.0466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0110
-1 0 1 0.0220
0 -1 0 0.0540
3 -1 10 0.1100
0 1 0 0.0460
-3 1 -10 0.0630

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32021
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.634
_diffrn_reflns_theta_max         67.634
_diffrn_reflns_theta_min         2.931
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
 678 frames, detector distance = 41 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'X-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D Cu Microfocus Source'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.834
_reflns_d_resolution_low         22.649
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              22
_reflns_limit_k_min              -23
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                5555
_reflns_number_total             10473
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.724
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.0090(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.475
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         10473
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.1348
_refine_ls_restrained_S_all      1.475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3436
_refine_ls_wR_factor_ref         0.4318
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C29-F6 \\sim C29-F6A
 with sigma of 0.02
 C29-F4 \\sim C29-F4A
 with sigma of 0.02
 F5-C29 \\sim F5A-C29
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F13, F00Z, F01{, F01{
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 F13, F14, F15, F15
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C29, F4, F5, F6, F6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C29, F4A, F5A, F6A, F6A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F00Z)=Sof(F01{)=1-FVAR(1)
 Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C25(H25), C27(H27), C31(H31), C33(H33), C35(H35),
 C39(H39), C41(H41), C43(H43), C47(H47), C49(H49), C51(H51), C55(H55), C57(H57),
  C59(H59)
;
_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 0.56742(14) 0.58160(10) 0.81882(8) 0.0615(6) Uani 1 1 d . . . . .
Fe2 Fe 0.90893(14) 0.45096(10) 0.84766(8) 0.0612(6) Uani 1 1 d . . . . .
F1 F 0.7151(9) 0.3384(4) 0.6051(3) 0.111(3) Uani 1 1 d . . . . .
F2 F 0.5903(6) 0.3999(6) 0.5754(5) 0.137(4) Uani 1 1 d . . . . .
F3 F 0.7208(6) 0.3894(4) 0.5240(3) 0.082(2) Uani 1 1 d . . . . .
C1 C 0.7563(9) 0.5162(6) 0.7681(5) 0.064(3) Uani 1 1 d . . . . .
C2 C 0.6555(8) 0.5047(6) 0.7864(5) 0.058(3) Uani 1 1 d . . . . .
C3 C 0.6198(9) 0.4916(7) 0.8452(5) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.662652 0.485126 0.879679 0.081 Uiso 1 1 calc R U . . .
C4 C 0.5099(9) 0.4901(7) 0.8432(5) 0.068(3) Uani 1 1 d . . . . .
H4 H 0.468178 0.480827 0.875374 0.081 Uiso 1 1 calc R U . . .
C5 C 0.4755(9) 0.5050(7) 0.7846(5) 0.067(3) Uani 1 1 d . . . . .
H5 H 0.406065 0.508166 0.770823 0.081 Uiso 1 1 calc R U . . .
C6 C 0.5629(9) 0.5146(7) 0.7494(6) 0.070(3) Uani 1 1 d . . . . .
H6 H 0.560520 0.525606 0.708604 0.084 Uiso 1 1 calc R U . . .
C7 C 0.6456(10) 0.6659(7) 0.8455(5) 0.067(3) Uani 1 1 d . . . . .
H7 H 0.717480 0.670294 0.851981 0.080 Uiso 1 1 calc R U . . .
C8 C 0.5792(10) 0.6474(6) 0.8875(5) 0.068(3) Uani 1 1 d . . . . .
H8 H 0.598996 0.636197 0.927078 0.082 Uiso 1 1 calc R U . . .
C9 C 0.4753(9) 0.6472(7) 0.8636(5) 0.071(4) Uani 1 1 d . . . . .
H9 H 0.415028 0.636720 0.883404 0.086 Uiso 1 1 calc R U . . .
C10 C 0.4839(9) 0.6670(7) 0.8013(5) 0.069(3) Uani 1 1 d . . . . .
H10 H 0.428459 0.671966 0.773143 0.083 Uiso 1 1 calc R U . . .
C11 C 0.5901(10) 0.6775(7) 0.7903(5) 0.068(3) Uani 1 1 d . . . . .
H11 H 0.617776 0.689648 0.753829 0.082 Uiso 1 1 calc R U . . .
C12 C 0.8431(8) 0.5314(7) 0.8051(4) 0.061(3) Uani 1 1 d . . . . .
C13 C 0.9476(8) 0.5221(6) 0.7877(5) 0.060(3) Uani 1 1 d . . . . .
H13 H 0.969371 0.513848 0.749043 0.072 Uiso 1 1 calc R U . . .
C14 C 1.0119(9) 0.5280(7) 0.8413(5) 0.065(3) Uani 1 1 d . . . . .
H14 H 1.084383 0.525013 0.843706 0.078 Uiso 1 1 calc R U . . .
C15 C 0.9478(8) 0.5391(6) 0.8903(5) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.971484 0.544558 0.930255 0.070 Uiso 1 1 calc R U . . .
C16 C 0.8469(10) 0.5406(6) 0.8703(5) 0.067(3) Uani 1 1 d . . . . .
H16 H 0.789700 0.546597 0.893982 0.080 Uiso 1 1 calc R U . . .
C17 C 0.8452(12) 0.3613(8) 0.8257(8) 0.091(5) Uani 1 1 d . . . . .
H17 H 0.790905 0.355123 0.796923 0.109 Uiso 1 1 calc R U . . .
C18 C 0.9507(11) 0.3603(7) 0.8133(6) 0.082(4) Uani 1 1 d . . . . .
H18 H 0.979458 0.352956 0.776207 0.099 Uiso 1 1 calc R U . . .
C19 C 1.0019(11) 0.3722(7) 0.8662(6) 0.078(4) Uani 1 1 d . . . . .
H19 H 1.074078 0.374792 0.872161 0.094 Uiso 1 1 calc R U . . .
C20 C 0.9294(14) 0.3803(8) 0.9111(6) 0.096(5) Uani 1 1 d . . . . .
H20 H 0.944936 0.389378 0.951642 0.115 Uiso 1 1 calc R U . . .
C21 C 0.8321(13) 0.3722(8) 0.8845(8) 0.095(5) Uani 1 1 d . . . . .
H21 H 0.768988 0.373999 0.903434 0.114 Uiso 1 1 calc R U . . .
C22 C 0.7681(8) 0.5117(5) 0.7025(4) 0.051(2) Uani 1 1 d . . . . .
C23 C 0.7260(9) 0.4589(6) 0.6706(5) 0.059(3) Uani 1 1 d . . . . .
H23 H 0.689033 0.425773 0.690276 0.070 Uiso 1 1 calc R U . . .
C24 C 0.7372(9) 0.4543(6) 0.6111(5) 0.060(3) Uani 1 1 d . . . . .
C25 C 0.7925(9) 0.5026(5) 0.5821(5) 0.055(3) Uani 1 1 d . . . . .
H25 H 0.801639 0.498493 0.540903 0.066 Uiso 1 1 calc R U . . .
C26 C 0.8326(8) 0.5544(5) 0.6115(5) 0.051(2) Uani 1 1 d . . . . .
C27 C 0.8224(9) 0.5596(6) 0.6731(5) 0.059(3) Uani 1 1 d . . . . .
H27 H 0.852581 0.595709 0.694356 0.070 Uiso 1 1 calc R U . . .
C28 C 0.6908(10) 0.3961(7) 0.5790(5) 0.066(3) Uani 1 1 d . . . . .
C29 C 0.8941(9) 0.6033(6) 0.5809(5) 0.059(2) Uani 1 1 d D . . . .
F4 F 0.847(3) 0.6631(13) 0.586(2) 0.082(9) Uani 0.27(4) 1 d D . P A 1
F5 F 0.901(4) 0.596(3) 0.5238(9) 0.084(9) Uani 0.27(4) 1 d D . P A 1
F6 F 0.9880(19) 0.614(2) 0.6017(12) 0.064(9) Uani 0.27(4) 1 d D . P A 1
F4A F 0.897(2) 0.6640(7) 0.6058(7) 0.114(7) Uani 0.73(4) 1 d D . P A 2
F5A F 0.8605(16) 0.6141(9) 0.5258(4) 0.075(4) Uani 0.73(4) 1 d D . P A 2
F6A F 0.9917(9) 0.5858(14) 0.5761(16) 0.133(8) Uani 0.73(4) 1 d D . P A 2
F7 F -0.0133(6) 0.4305(4) 0.6637(3) 0.082(2) Uani 1 1 d . . . . .
F8 F -0.0464(5) 0.3785(5) 0.5825(3) 0.086(2) Uani 1 1 d . . . . .
F9 F -0.0144(6) 0.3244(4) 0.6628(4) 0.088(2) Uani 1 1 d . . . . .
F10 F 0.4006(8) 0.5057(4) 0.6438(4) 0.118(4) Uani 1 1 d . . . . .
F11 F 0.2803(6) 0.5522(4) 0.5923(4) 0.088(2) Uani 1 1 d . . . . .
F12 F 0.3975(6) 0.5008(4) 0.5500(3) 0.081(2) Uani 1 1 d . . . . .
F13 F 0.3733(7) 0.0733(5) 0.7997(5) 0.113(3) Uani 1 1 d . . . . .
F16 F 0.5959(6) 0.3368(4) 0.7583(4) 0.084(2) Uani 1 1 d . . . . .
F17 F 0.6822(5) 0.2700(4) 0.7071(3) 0.082(2) Uani 1 1 d . . . . .
F18 F 0.6488(5) 0.2459(4) 0.7967(3) 0.075(2) Uani 1 1 d . . . . .
F19 F 0.7676(6) 0.2407(4) 0.5108(5) 0.102(3) Uani 1 1 d . . . . .
F20 F 0.7162(6) 0.1699(5) 0.4465(4) 0.094(3) Uani 1 1 d . . . . .
F21 F 0.6967(6) 0.1528(4) 0.5378(4) 0.087(2) Uani 1 1 d . . . . .
F22 F 0.4184(6) 0.4053(4) 0.3969(3) 0.078(2) Uani 1 1 d . . . . .
F23 F 0.5144(5) 0.3457(4) 0.3435(3) 0.0727(19) Uani 1 1 d . . . . .
F24 F 0.3560(5) 0.3185(4) 0.3548(3) 0.077(2) Uani 1 1 d . . . . .
F25 F 0.3414(5) -0.0098(4) 0.5252(3) 0.0746(19) Uani 1 1 d . . . . .
F26 F 0.1861(5) -0.0378(3) 0.4998(3) 0.0706(19) Uani 1 1 d . . . . .
F27 F 0.2297(6) -0.0192(4) 0.5907(3) 0.0720(19) Uani 1 1 d . . . . .
F28 F -0.0178(5) 0.2378(4) 0.4613(3) 0.077(2) Uani 1 1 d . . . . .
F29 F 0.0418(6) 0.1829(5) 0.3901(3) 0.088(2) Uani 1 1 d . . . . .
F30 F -0.0599(5) 0.1355(4) 0.4483(3) 0.079(2) Uani 1 1 d . . . . .
C30 C 0.2760(8) 0.3147(6) 0.5905(5) 0.055(3) Uani 1 1 d . . . . .
C31 C 0.1743(8) 0.3173(6) 0.6081(5) 0.054(3) Uani 1 1 d . . . . .
H31 H 0.138293 0.276969 0.612975 0.065 Uiso 1 1 calc R U . . .
C32 C 0.1245(8) 0.3768(6) 0.6187(4) 0.054(3) Uani 1 1 d . . . . .
C33 C 0.1767(9) 0.4372(7) 0.6123(5) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.142714 0.478103 0.617814 0.076 Uiso 1 1 calc R U . . .
C34 C 0.2774(8) 0.4361(6) 0.5980(5) 0.056(3) Uani 1 1 d . . . . .
C35 C 0.3260(9) 0.3746(6) 0.5871(5) 0.062(3) Uani 1 1 d . . . . .
H35 H 0.395589 0.374782 0.577133 0.074 Uiso 1 1 calc R U . . .
C36 C 0.0145(9) 0.3780(6) 0.6317(5) 0.058(3) Uani 1 1 d . . . . .
C37 C 0.3391(10) 0.4971(6) 0.5956(5) 0.064(3) Uani 1 1 d . . . . .
C38 C 0.3825(8) 0.2222(6) 0.6440(5) 0.053(3) Uani 1 1 d . . . . .
C39 C 0.3347(8) 0.1800(6) 0.6835(5) 0.059(3) Uani 1 1 d . . . . .
H39 H 0.273040 0.158967 0.670175 0.071 Uiso 1 1 calc R U . . .
C40 C 0.3715(8) 0.1672(6) 0.7406(5) 0.059(3) Uani 1 1 d . . . . .
C41 C 0.4626(9) 0.1971(6) 0.7619(5) 0.060(3) Uani 1 1 d . . . . .
H41 H 0.489373 0.188765 0.800837 0.072 Uiso 1 1 calc R U . . .
C42 C 0.5121(8) 0.2387(6) 0.7247(4) 0.053(3) Uani 1 1 d . . . . .
C43 C 0.4728(9) 0.2520(6) 0.6685(5) 0.061(3) Uani 1 1 d . . . . .
H43 H 0.508063 0.282645 0.644983 0.073 Uiso 1 1 calc R U . . .
C44 C 0.3175(10) 0.1220(7) 0.7784(6) 0.069(3) Uani 1 1 d . . . . .
C45 C 0.6089(9) 0.2726(6) 0.7467(5) 0.060(3) Uani 1 1 d . . . . .
C46 C 0.4214(8) 0.2553(5) 0.5317(4) 0.052(3) Uani 1 1 d . . . . .
C47 C 0.5177(9) 0.2259(5) 0.5336(4) 0.056(3) Uani 1 1 d . . . . .
H47 H 0.535291 0.198712 0.566669 0.067 Uiso 1 1 calc R U . . .
C48 C 0.5896(8) 0.2329(6) 0.4914(5) 0.052(2) Uani 1 1 d . . . . .
C49 C 0.5673(8) 0.2733(6) 0.4413(5) 0.057(3) Uani 1 1 d . . . . .
H49 H 0.616611 0.281182 0.412724 0.069 Uiso 1 1 calc R U . . .
C50 C 0.4712(8) 0.3007(6) 0.4360(4) 0.055(3) Uani 1 1 d . . . . .
C51 C 0.4005(9) 0.2941(6) 0.4795(5) 0.058(3) Uani 1 1 d . . . . .
H51 H 0.336412 0.315821 0.474441 0.069 Uiso 1 1 calc R U . . .
C52 C 0.6913(8) 0.2011(6) 0.4958(5) 0.058(3) Uani 1 1 d . . . . .
C53 C 0.4400(9) 0.3425(6) 0.3830(5) 0.062(3) Uani 1 1 d . . . . .
C54 C 0.2588(9) 0.1893(6) 0.5499(5) 0.059(3) Uani 1 1 d . . . . .
C55 C 0.2800(8) 0.1222(5) 0.5534(5) 0.054(3) Uani 1 1 d . . . . .
H55 H 0.340641 0.108452 0.574559 0.065 Uiso 1 1 calc R U . . .
C56 C 0.2160(8) 0.0733(5) 0.5272(4) 0.045(2) Uani 1 1 d . . . . .
C57 C 0.1294(9) 0.0919(6) 0.4930(5) 0.063(3) Uani 1 1 d . . . . .
H57 H 0.085864 0.059376 0.474962 0.075 Uiso 1 1 calc R U . . .
C58 C 0.1080(8) 0.1584(5) 0.4858(5) 0.051(2) Uani 1 1 d . . . . .
C59 C 0.1703(8) 0.2055(5) 0.5141(4) 0.055(3) Uani 1 1 d . . . . .
H59 H 0.152783 0.250915 0.509253 0.066 Uiso 1 1 calc R U . . .
C60 C 0.2416(8) 0.0023(6) 0.5363(5) 0.055(3) Uani 1 1 d . . . . .
C61 C 0.0203(9) 0.1798(6) 0.4479(5) 0.057(3) Uani 1 1 d . . . . .
B1 B 0.3352(10) 0.2437(6) 0.5795(6) 0.055(3) Uani 1 1 d . . . . .
F14 F 0.3107(12) 0.1518(7) 0.8361(5) 0.084(6) Uani 0.62(2) 1 d . . P B 1
F15 F 0.2230(10) 0.1076(9) 0.7626(7) 0.082(6) Uani 0.62(2) 1 d . . P B 1
F00Z F 0.275(3) 0.0659(14) 0.7395(10) 0.098(10) Uani 0.38(2) 1 d . . P B 2
F01{ F 0.2367(18) 0.1463(16) 0.8009(15) 0.112(12) Uani 0.38(2) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 2.090(13) . ?
Fe1 C3 2.023(14) . ?
Fe1 C4 2.081(14) . ?
Fe1 C5 2.088(13) . ?
Fe1 C6 2.075(14) . ?
Fe1 C7 2.063(14) . ?
Fe1 C8 2.047(13) . ?
Fe1 C9 2.088(13) . ?
Fe1 C10 2.071(14) . ?
Fe1 C11 2.068(14) . ?
Fe2 C12 2.058(13) . ?
Fe2 C13 2.057(13) . ?
Fe2 C14 2.069(14) . ?
Fe2 C15 2.078(12) . ?
Fe2 C16 2.060(14) . ?
Fe2 C17 2.047(16) . ?
Fe2 C18 2.073(16) . ?
Fe2 C19 2.035(15) . ?
Fe2 C20 2.036(15) . ?
Fe2 C21 2.078(16) . ?
F1 C28 1.338(15) . ?
F2 C28 1.318(15) . ?
F3 C28 1.333(13) . ?
C1 C2 1.421(15) . ?
C1 C12 1.415(15) . ?
C1 C22 1.506(15) . ?
C2 C3 1.458(16) . ?
C2 C6 1.456(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.438(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.440(17) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.371(17) . ?
C7 C11 1.439(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.441(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.477(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.440(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.454(16) . ?
C12 C16 1.489(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.451(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.441(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(15) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.42(2) . ?
C17 C21 1.37(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.43(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.39(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(15) . ?
C22 C27 1.390(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(15) . ?
C24 C25 1.398(15) . ?
C24 C28 1.496(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.336(14) . ?
C26 C27 1.414(15) . ?
C26 C29 1.469(15) . ?
C27 H27 0.9500 . ?
C29 F4 1.36(2) . ?
C29 F5 1.310(19) . ?
C29 F6 1.32(2) . ?
C29 F4A 1.350(16) . ?
C29 F5A 1.324(13) . ?
C29 F6A 1.336(16) . ?
F7 C36 1.345(13) . ?
F8 C36 1.342(12) . ?
F9 C36 1.355(14) . ?
F10 C37 1.338(12) . ?
F11 C37 1.354(14) . ?
F12 C37 1.317(14) . ?
F13 C44 1.304(14) . ?
F16 C45 1.338(14) . ?
F17 C45 1.346(14) . ?
F18 C45 1.338(11) . ?
F19 C52 1.313(12) . ?
F20 C52 1.337(13) . ?
F21 C52 1.361(13) . ?
F22 C53 1.342(14) . ?
F23 C53 1.356(14) . ?
F24 C53 1.337(12) . ?
F25 C60 1.364(12) . ?
F26 C60 1.347(12) . ?
F27 C60 1.323(12) . ?
F28 C61 1.315(13) . ?
F29 C61 1.354(12) . ?
F30 C61 1.381(12) . ?
C30 C31 1.410(15) . ?
C30 C35 1.381(16) . ?
C30 B1 1.654(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(15) . ?
C32 C33 1.411(16) . ?
C32 C36 1.483(16) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(16) . ?
C34 C35 1.423(16) . ?
C34 C37 1.475(16) . ?
C35 H35 0.9500 . ?
C38 C39 1.405(15) . ?
C38 C43 1.417(14) . ?
C38 B1 1.622(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(14) . ?
C40 C41 1.404(15) . ?
C40 C44 1.458(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(15) . ?
C42 C43 1.379(14) . ?
C42 C45 1.505(15) . ?
C43 H43 0.9500 . ?
C44 F14 1.448(19) . ?
C44 F15 1.304(18) . ?
C44 F00Z 1.52(3) . ?
C44 F01{ 1.29(3) . ?
C46 C47 1.392(15) . ?
C46 C51 1.436(15) . ?
C46 B1 1.618(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(15) . ?
C48 C49 1.419(14) . ?
C48 C52 1.478(15) . ?
C49 H49 0.9500 . ?
C49 C50 1.375(14) . ?
C50 C51 1.390(15) . ?
C50 C53 1.510(15) . ?
C51 H51 0.9500 . ?
C54 C55 1.385(15) . ?
C54 C59 1.423(15) . ?
C54 B1 1.611(16) . ?
C55 H55 0.9500 . ?
C55 C56 1.409(14) . ?
C56 C57 1.396(14) . ?
C56 C60 1.485(15) . ?
C57 H57 0.9500 . ?
C57 C58 1.380(16) . ?
C58 C59 1.392(14) . ?
C58 C61 1.468(14) . ?
C59 H59 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C2 41.5(4) . . ?
C3 Fe1 C4 41.0(4) . . ?
C3 Fe1 C5 68.0(5) . . ?
C3 Fe1 C6 68.6(5) . . ?
C3 Fe1 C7 119.8(5) . . ?
C3 Fe1 C8 110.2(5) . . ?
C3 Fe1 C9 128.5(5) . . ?
C3 Fe1 C10 166.8(5) . . ?
C3 Fe1 C11 151.9(5) . . ?
C4 Fe1 C2 69.2(5) . . ?
C4 Fe1 C5 39.7(4) . . ?
C4 Fe1 C9 102.1(5) . . ?
C5 Fe1 C2 68.7(4) . . ?
C5 Fe1 C9 108.3(5) . . ?
C6 Fe1 C2 40.9(4) . . ?
C6 Fe1 C4 68.0(5) . . ?
C6 Fe1 C5 40.5(5) . . ?
C6 Fe1 C9 141.9(4) . . ?
C7 Fe1 C2 116.2(5) . . ?
C7 Fe1 C4 146.7(5) . . ?
C7 Fe1 C5 172.1(5) . . ?
C7 Fe1 C6 139.2(5) . . ?
C7 Fe1 C9 67.9(5) . . ?
C7 Fe1 C10 67.6(5) . . ?
C7 Fe1 C11 40.8(4) . . ?
C8 Fe1 C2 136.7(5) . . ?
C8 Fe1 C4 112.9(5) . . ?
C8 Fe1 C5 141.7(5) . . ?
C8 Fe1 C6 177.3(5) . . ?
C8 Fe1 C7 39.0(5) . . ?
C8 Fe1 C9 40.8(4) . . ?
C8 Fe1 C10 68.0(5) . . ?
C8 Fe1 C11 67.9(4) . . ?
C9 Fe1 C2 169.9(5) . . ?
C10 Fe1 C2 147.9(5) . . ?
C10 Fe1 C4 126.6(5) . . ?
C10 Fe1 C5 104.8(5) . . ?
C10 Fe1 C6 113.7(5) . . ?
C10 Fe1 C9 41.6(5) . . ?
C11 Fe1 C2 119.8(5) . . ?
C11 Fe1 C4 167.0(5) . . ?
C11 Fe1 C5 131.8(5) . . ?
C11 Fe1 C6 111.9(5) . . ?
C11 Fe1 C9 69.7(5) . . ?
C11 Fe1 C10 40.7(5) . . ?
C12 Fe2 C14 68.5(4) . . ?
C12 Fe2 C15 68.3(4) . . ?
C12 Fe2 C16 42.4(4) . . ?
C12 Fe2 C18 129.3(5) . . ?
C12 Fe2 C21 126.3(5) . . ?
C13 Fe2 C12 41.4(4) . . ?
C13 Fe2 C14 41.2(4) . . ?
C13 Fe2 C15 69.3(4) . . ?
C13 Fe2 C16 70.3(5) . . ?
C13 Fe2 C18 107.0(5) . . ?
C13 Fe2 C21 159.9(6) . . ?
C14 Fe2 C15 40.7(4) . . ?
C14 Fe2 C18 117.0(5) . . ?
C14 Fe2 C21 159.0(6) . . ?
C16 Fe2 C14 67.8(5) . . ?
C16 Fe2 C15 38.9(4) . . ?
C16 Fe2 C18 169.8(5) . . ?
C16 Fe2 C21 111.7(6) . . ?
C17 Fe2 C12 115.3(5) . . ?
C17 Fe2 C13 124.6(6) . . ?
C17 Fe2 C14 155.3(6) . . ?
C17 Fe2 C15 163.7(6) . . ?
C17 Fe2 C16 132.7(6) . . ?
C17 Fe2 C18 40.4(6) . . ?
C17 Fe2 C21 38.8(6) . . ?
C18 Fe2 C15 150.3(5) . . ?
C18 Fe2 C21 67.4(6) . . ?
C19 Fe2 C12 161.3(5) . . ?
C19 Fe2 C13 121.2(5) . . ?
C19 Fe2 C14 102.5(5) . . ?
C19 Fe2 C15 116.3(5) . . ?
C19 Fe2 C16 151.1(5) . . ?
C19 Fe2 C17 65.9(6) . . ?
C19 Fe2 C18 38.8(5) . . ?
C19 Fe2 C20 41.3(6) . . ?
C19 Fe2 C21 67.4(6) . . ?
C20 Fe2 C12 157.5(6) . . ?
C20 Fe2 C13 158.2(6) . . ?
C20 Fe2 C14 120.8(6) . . ?
C20 Fe2 C15 104.5(6) . . ?
C20 Fe2 C16 118.8(5) . . ?
C20 Fe2 C17 65.8(7) . . ?
C20 Fe2 C18 67.5(6) . . ?
C20 Fe2 C21 39.6(6) . . ?
C21 Fe2 C15 125.6(6) . . ?
C2 C1 C22 114.7(10) . . ?
C12 C1 C2 126.5(11) . . ?
C12 C1 C22 118.8(10) . . ?
C1 C2 Fe1 121.1(9) . . ?
C1 C2 C3 129.7(10) . . ?
C1 C2 C6 124.7(11) . . ?
C3 C2 Fe1 66.8(7) . . ?
C6 C2 Fe1 69.0(7) . . ?
C6 C2 C3 104.9(10) . . ?
Fe1 C3 H3 123.1 . . ?
C2 C3 Fe1 71.7(7) . . ?
C2 C3 H3 125.1 . . ?
C4 C3 Fe1 71.7(8) . . ?
C4 C3 C2 109.8(10) . . ?
C4 C3 H3 125.1 . . ?
Fe1 C4 H4 127.5 . . ?
C3 C4 Fe1 67.4(8) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 Fe1 70.4(8) . . ?
C5 C4 C3 107.4(11) . . ?
C5 C4 H4 126.3 . . ?
Fe1 C5 H5 126.8 . . ?
C4 C5 Fe1 69.9(7) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 C6 108.8(10) . . ?
C6 C5 Fe1 69.3(8) . . ?
C6 C5 H5 125.6 . . ?
Fe1 C6 H6 125.7 . . ?
C2 C6 Fe1 70.1(7) . . ?
C2 C6 H6 125.5 . . ?
C5 C6 Fe1 70.2(8) . . ?
C5 C6 C2 108.9(10) . . ?
C5 C6 H6 125.5 . . ?
Fe1 C7 H7 126.7 . . ?
C8 C7 Fe1 69.9(8) . . ?
C8 C7 H7 125.2 . . ?
C8 C7 C11 109.7(11) . . ?
C11 C7 Fe1 69.8(8) . . ?
C11 C7 H7 125.2 . . ?
Fe1 C8 H8 124.9 . . ?
C7 C8 Fe1 71.1(8) . . ?
C7 C8 H8 124.5 . . ?
C7 C8 C9 111.1(11) . . ?
C9 C8 Fe1 71.1(7) . . ?
C9 C8 H8 124.5 . . ?
Fe1 C9 H9 126.9 . . ?
C8 C9 Fe1 68.1(7) . . ?
C8 C9 H9 127.9 . . ?
C8 C9 C10 104.2(11) . . ?
C10 C9 Fe1 68.6(7) . . ?
C10 C9 H9 127.9 . . ?
Fe1 C10 H10 126.7 . . ?
C9 C10 Fe1 69.8(7) . . ?
C9 C10 H10 125.5 . . ?
C11 C10 Fe1 69.5(8) . . ?
C11 C10 C9 108.9(10) . . ?
C11 C10 H10 125.5 . . ?
Fe1 C11 H11 125.5 . . ?
C7 C11 Fe1 69.4(8) . . ?
C7 C11 C10 106.1(11) . . ?
C7 C11 H11 127.0 . . ?
C10 C11 Fe1 69.7(8) . . ?
C10 C11 H11 127.0 . . ?
C1 C12 Fe2 114.5(9) . . ?
C1 C12 C13 123.6(10) . . ?
C1 C12 C16 127.2(10) . . ?
C13 C12 Fe2 69.3(7) . . ?
C13 C12 C16 107.2(8) . . ?
C16 C12 Fe2 68.9(7) . . ?
Fe2 C13 H13 125.5 . . ?
C12 C13 Fe2 69.3(7) . . ?
C12 C13 H13 126.9 . . ?
C14 C13 Fe2 69.9(7) . . ?
C14 C13 C12 106.3(9) . . ?
C14 C13 H13 126.9 . . ?
Fe2 C14 H14 127.0 . . ?
C13 C14 Fe2 69.0(7) . . ?
C13 C14 H14 125.6 . . ?
C15 C14 Fe2 70.0(7) . . ?
C15 C14 C13 108.7(10) . . ?
C15 C14 H14 125.6 . . ?
Fe2 C15 H15 127.2 . . ?
C14 C15 Fe2 69.3(7) . . ?
C14 C15 H15 125.2 . . ?
C16 C15 Fe2 69.9(7) . . ?
C16 C15 C14 109.5(10) . . ?
C16 C15 H15 125.2 . . ?
Fe2 C16 H16 125.6 . . ?
C12 C16 Fe2 68.7(7) . . ?
C12 C16 H16 125.9 . . ?
C15 C16 Fe2 71.3(8) . . ?
C15 C16 C12 108.1(11) . . ?
C15 C16 H16 125.9 . . ?
Fe2 C17 H17 124.5 . . ?
C18 C17 Fe2 70.8(9) . . ?
C18 C17 H17 124.4 . . ?
C21 C17 Fe2 71.8(10) . . ?
C21 C17 H17 124.4 . . ?
C21 C17 C18 111.1(14) . . ?
Fe2 C18 H18 126.4 . . ?
C17 C18 Fe2 68.8(9) . . ?
C17 C18 H18 127.3 . . ?
C19 C18 Fe2 69.1(9) . . ?
C19 C18 C17 105.5(14) . . ?
C19 C18 H18 127.3 . . ?
Fe2 C19 H19 124.7 . . ?
C18 C19 Fe2 72.1(9) . . ?
C18 C19 H19 125.4 . . ?
C18 C19 C20 109.2(14) . . ?
C20 C19 Fe2 69.4(8) . . ?
C20 C19 H19 125.4 . . ?
Fe2 C20 H20 124.2 . . ?
C19 C20 Fe2 69.3(8) . . ?
C19 C20 H20 126.2 . . ?
C21 C20 Fe2 71.8(9) . . ?
C21 C20 C19 107.6(14) . . ?
C21 C20 H20 126.2 . . ?
Fe2 C21 H21 126.9 . . ?
C17 C21 Fe2 69.4(10) . . ?
C17 C21 C20 106.6(14) . . ?
C17 C21 H21 126.7 . . ?
C20 C21 Fe2 68.6(9) . . ?
C20 C21 H21 126.7 . . ?
C23 C22 C1 120.3(10) . . ?
C23 C22 C27 119.1(9) . . ?
C27 C22 C1 120.7(10) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(11) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 119.9(10) . . ?
C23 C24 C28 118.3(11) . . ?
C25 C24 C28 121.8(10) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(10) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C27 119.9(10) . . ?
C25 C26 C29 120.2(10) . . ?
C27 C26 C29 119.7(9) . . ?
C22 C27 C26 119.7(10) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
F1 C28 C24 112.7(10) . . ?
F2 C28 F1 107.2(12) . . ?
F2 C28 F3 106.5(11) . . ?
F2 C28 C24 111.5(11) . . ?
F3 C28 F1 104.6(11) . . ?
F3 C28 C24 113.8(11) . . ?
F4 C29 C26 107.1(19) . . ?
F5 C29 C26 117(2) . . ?
F5 C29 F4 104(3) . . ?
F5 C29 F6 106(3) . . ?
F6 C29 C26 118.0(18) . . ?
F6 C29 F4 104(2) . . ?
F4A C29 C26 114.7(12) . . ?
F5A C29 C26 113.0(11) . . ?
F5A C29 F4A 104.3(13) . . ?
F5A C29 F6A 104.2(14) . . ?
F6A C29 C26 114.1(12) . . ?
F6A C29 F4A 105.6(14) . . ?
C31 C30 B1 122.1(10) . . ?
C35 C30 C31 116.1(11) . . ?
C35 C30 B1 121.7(10) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 C30 122.5(11) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C33 119.7(11) . . ?
C31 C32 C36 121.0(11) . . ?
C33 C32 C36 119.1(10) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.1(12) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C35 119.8(11) . . ?
C33 C34 C37 122.0(12) . . ?
C35 C34 C37 118.2(11) . . ?
C30 C35 C34 122.7(11) . . ?
C30 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
F7 C36 F9 105.0(10) . . ?
F7 C36 C32 114.2(10) . . ?
F8 C36 F7 106.0(9) . . ?
F8 C36 F9 105.6(10) . . ?
F8 C36 C32 112.4(10) . . ?
F9 C36 C32 112.8(9) . . ?
F10 C37 F11 104.9(10) . . ?
F10 C37 C34 112.9(10) . . ?
F11 C37 C34 112.2(11) . . ?
F12 C37 F10 106.5(11) . . ?
F12 C37 F11 105.0(10) . . ?
F12 C37 C34 114.6(10) . . ?
C39 C38 C43 113.4(10) . . ?
C39 C38 B1 125.0(9) . . ?
C43 C38 B1 121.1(10) . . ?
C38 C39 H39 117.8 . . ?
C40 C39 C38 124.3(10) . . ?
C40 C39 H39 117.8 . . ?
C39 C40 C41 119.6(10) . . ?
C39 C40 C44 120.7(11) . . ?
C41 C40 C44 119.7(10) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 C40 118.1(10) . . ?
C42 C41 H41 121.0 . . ?
C41 C42 C43 121.4(10) . . ?
C41 C42 C45 119.3(9) . . ?
C43 C42 C45 119.3(10) . . ?
C38 C43 H43 118.4 . . ?
C42 C43 C38 123.2(11) . . ?
C42 C43 H43 118.4 . . ?
F13 C44 C40 114.2(11) . . ?
F13 C44 F14 92.0(11) . . ?
F13 C44 F00Z 80.6(15) . . ?
C40 C44 F00Z 107.4(13) . . ?
F14 C44 C40 108.9(12) . . ?
F15 C44 F13 116.2(13) . . ?
F15 C44 C40 117.3(11) . . ?
F15 C44 F14 104.1(14) . . ?
F01{ C44 F13 126.5(16) . . ?
F01{ C44 C40 115.0(16) . . ?
F01{ C44 F00Z 103(2) . . ?
F16 C45 F17 105.6(10) . . ?
F16 C45 F18 105.8(9) . . ?
F16 C45 C42 113.1(10) . . ?
F17 C45 C42 112.3(9) . . ?
F18 C45 F17 106.7(9) . . ?
F18 C45 C42 112.8(10) . . ?
C47 C46 C51 113.3(10) . . ?
C47 C46 B1 125.3(10) . . ?
C51 C46 B1 121.3(10) . . ?
C46 C47 H47 117.2 . . ?
C48 C47 C46 125.6(9) . . ?
C48 C47 H47 117.2 . . ?
C47 C48 C49 119.4(9) . . ?
C47 C48 C52 123.5(10) . . ?
C49 C48 C52 117.1(10) . . ?
C48 C49 H49 121.5 . . ?
C50 C49 C48 117.1(10) . . ?
C50 C49 H49 121.5 . . ?
C49 C50 C51 122.5(10) . . ?
C49 C50 C53 120.5(10) . . ?
C51 C50 C53 117.0(10) . . ?
C46 C51 H51 119.0 . . ?
C50 C51 C46 122.0(10) . . ?
C50 C51 H51 119.0 . . ?
F19 C52 F20 106.9(10) . . ?
F19 C52 F21 104.0(9) . . ?
F19 C52 C48 115.1(10) . . ?
F20 C52 F21 103.9(10) . . ?
F20 C52 C48 113.7(9) . . ?
F21 C52 C48 112.0(10) . . ?
F22 C53 F23 106.1(10) . . ?
F22 C53 C50 113.1(9) . . ?
F23 C53 C50 112.1(10) . . ?
F24 C53 F22 106.2(10) . . ?
F24 C53 F23 107.6(9) . . ?
F24 C53 C50 111.4(10) . . ?
C55 C54 C59 114.5(10) . . ?
C55 C54 B1 121.7(10) . . ?
C59 C54 B1 123.6(10) . . ?
C54 C55 H55 118.4 . . ?
C54 C55 C56 123.3(10) . . ?
C56 C55 H55 118.4 . . ?
C55 C56 C60 119.5(9) . . ?
C57 C56 C55 119.8(10) . . ?
C57 C56 C60 120.7(10) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 C56 118.9(11) . . ?
C58 C57 H57 120.5 . . ?
C57 C58 C59 120.0(9) . . ?
C57 C58 C61 120.4(10) . . ?
C59 C58 C61 119.6(10) . . ?
C54 C59 H59 118.3 . . ?
C58 C59 C54 123.3(10) . . ?
C58 C59 H59 118.3 . . ?
F25 C60 C56 111.0(9) . . ?
F26 C60 F25 105.8(9) . . ?
F26 C60 C56 112.5(9) . . ?
F27 C60 F25 105.7(9) . . ?
F27 C60 F26 107.0(9) . . ?
F27 C60 C56 114.2(9) . . ?
F28 C61 F29 106.4(10) . . ?
F28 C61 F30 106.3(9) . . ?
F28 C61 C58 114.9(9) . . ?
F29 C61 F30 103.2(9) . . ?
F29 C61 C58 112.8(9) . . ?
F30 C61 C58 112.3(10) . . ?
C38 B1 C30 104.9(9) . . ?
C46 B1 C30 108.8(10) . . ?
C46 B1 C38 113.1(9) . . ?
C54 B1 C30 111.6(9) . . ?
C54 B1 C38 113.4(10) . . ?
C54 B1 C46 105.1(9) . . ?

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 C2 C3 C4 61.9(9) . . . . ?
Fe1 C2 C6 C5 -59.7(10) . . . . ?
Fe1 C3 C4 C5 59.2(9) . . . . ?
Fe1 C4 C5 C6 58.5(10) . . . . ?
Fe1 C5 C6 C2 59.6(10) . . . . ?
Fe1 C7 C8 C9 -60.1(10) . . . . ?
Fe1 C7 C11 C10 60.4(9) . . . . ?
Fe1 C8 C9 C10 -59.5(9) . . . . ?
Fe1 C9 C10 C11 -58.7(10) . . . . ?
Fe1 C10 C11 C7 -60.2(9) . . . . ?
Fe2 C12 C13 C14 -60.4(9) . . . . ?
Fe2 C12 C16 C15 60.6(9) . . . . ?
Fe2 C13 C14 C15 -58.9(9) . . . . ?
Fe2 C14 C15 C16 -58.4(9) . . . . ?
Fe2 C15 C16 C12 -59.1(9) . . . . ?
Fe2 C17 C18 C19 59.7(11) . . . . ?
Fe2 C17 C21 C20 -58.7(12) . . . . ?
Fe2 C18 C19 C20 59.8(11) . . . . ?
Fe2 C19 C20 C21 62.0(11) . . . . ?
Fe2 C20 C21 C17 59.2(12) . . . . ?
C1 C2 C3 Fe1 112.0(14) . . . . ?
C1 C2 C3 C4 173.8(13) . . . . ?
C1 C2 C6 Fe1 -114.0(13) . . . . ?
C1 C2 C6 C5 -173.7(12) . . . . ?
C1 C12 C13 Fe2 -106.3(13) . . . . ?
C1 C12 C13 C14 -166.8(12) . . . . ?
C1 C12 C16 Fe2 105.4(14) . . . . ?
C1 C12 C16 C15 166.0(13) . . . . ?
C1 C22 C23 C24 -179.5(11) . . . . ?
C1 C22 C27 C26 180.0(10) . . . . ?
C2 C1 C12 Fe2 79.1(15) . . . . ?
C2 C1 C12 C13 159.6(13) . . . . ?
C2 C1 C12 C16 -2(2) . . . . ?
C2 C1 C22 C23 -46.8(15) . . . . ?
C2 C1 C22 C27 134.1(12) . . . . ?
C2 C3 C4 Fe1 -61.9(9) . . . . ?
C2 C3 C4 C5 -2.7(15) . . . . ?
C3 C2 C6 Fe1 57.4(9) . . . . ?
C3 C2 C6 C5 -2.3(15) . . . . ?
C3 C4 C5 Fe1 -57.3(9) . . . . ?
C3 C4 C5 C6 1.1(16) . . . . ?
C4 C5 C6 Fe1 -58.8(9) . . . . ?
C4 C5 C6 C2 0.8(16) . . . . ?
C6 C2 C3 Fe1 -58.8(9) . . . . ?
C6 C2 C3 C4 3.1(15) . . . . ?
C7 C8 C9 Fe1 60.1(10) . . . . ?
C7 C8 C9 C10 0.6(16) . . . . ?
C8 C7 C11 Fe1 -58.6(10) . . . . ?
C8 C7 C11 C10 1.8(16) . . . . ?
C8 C9 C10 Fe1 59.2(9) . . . . ?
C8 C9 C10 C11 0.5(15) . . . . ?
C9 C10 C11 Fe1 58.8(9) . . . . ?
C9 C10 C11 C7 -1.4(15) . . . . ?
C11 C7 C8 Fe1 58.6(9) . . . . ?
C11 C7 C8 C9 -1.5(16) . . . . ?
C12 C1 C2 Fe1 70.1(15) . . . . ?
C12 C1 C2 C3 -14(2) . . . . ?
C12 C1 C2 C6 154.8(14) . . . . ?
C12 C1 C22 C23 133.5(13) . . . . ?
C12 C1 C22 C27 -45.6(16) . . . . ?
C12 C13 C14 Fe2 60.1(9) . . . . ?
C12 C13 C14 C15 1.2(15) . . . . ?
C13 C12 C16 Fe2 -58.9(9) . . . . ?
C13 C12 C16 C15 1.8(15) . . . . ?
C13 C14 C15 Fe2 58.2(9) . . . . ?
C13 C14 C15 C16 -0.1(16) . . . . ?
C14 C15 C16 Fe2 58.0(9) . . . . ?
C14 C15 C16 C12 -1.0(15) . . . . ?
C16 C12 C13 Fe2 58.6(9) . . . . ?
C16 C12 C13 C14 -1.8(14) . . . . ?
C17 C18 C19 Fe2 -59.5(11) . . . . ?
C17 C18 C19 C20 0.3(18) . . . . ?
C18 C17 C21 Fe2 60.1(12) . . . . ?
C18 C17 C21 C20 1(2) . . . . ?
C18 C19 C20 Fe2 -61.4(12) . . . . ?
C18 C19 C20 C21 0.6(19) . . . . ?
C19 C20 C21 Fe2 -60.4(11) . . . . ?
C19 C20 C21 C17 -1.3(19) . . . . ?
C21 C17 C18 Fe2 -60.8(12) . . . . ?
C21 C17 C18 C19 -1.1(19) . . . . ?
C22 C1 C2 Fe1 -109.6(10) . . . . ?
C22 C1 C2 C3 166.0(13) . . . . ?
C22 C1 C2 C6 -24.9(19) . . . . ?
C22 C1 C12 Fe2 -101.3(11) . . . . ?
C22 C1 C12 C13 -20.7(19) . . . . ?
C22 C1 C12 C16 177.4(12) . . . . ?
C22 C23 C24 C25 0.7(18) . . . . ?
C22 C23 C24 C28 179.6(11) . . . . ?
C23 C22 C27 C26 0.9(17) . . . . ?
C23 C24 C25 C26 -1.7(18) . . . . ?
C23 C24 C28 F1 -49.8(17) . . . . ?
C23 C24 C28 F2 70.9(16) . . . . ?
C23 C24 C28 F3 -168.6(11) . . . . ?
C24 C25 C26 C27 2.3(17) . . . . ?
C24 C25 C26 C29 177.5(11) . . . . ?
C25 C24 C28 F1 129.0(13) . . . . ?
C25 C24 C28 F2 -110.3(14) . . . . ?
C25 C24 C28 F3 10.2(18) . . . . ?
C25 C26 C27 C22 -1.9(17) . . . . ?
C25 C26 C29 F4 121(3) . . . . ?
C25 C26 C29 F5 5(3) . . . . ?
C25 C26 C29 F6 -123(2) . . . . ?
C25 C26 C29 F4A 155.2(17) . . . . ?
C25 C26 C29 F5A 35.8(19) . . . . ?
C25 C26 C29 F6A -83(2) . . . . ?
C27 C22 C23 C24 -0.4(17) . . . . ?
C27 C26 C29 F4 -64(3) . . . . ?
C27 C26 C29 F5 -180(3) . . . . ?
C27 C26 C29 F6 52(3) . . . . ?
C27 C26 C29 F4A -30(2) . . . . ?
C27 C26 C29 F5A -148.9(15) . . . . ?
C27 C26 C29 F6A 92(2) . . . . ?
C28 C24 C25 C26 179.5(12) . . . . ?
C29 C26 C27 C22 -177.1(11) . . . . ?
C30 C31 C32 C33 -0.5(16) . . . . ?
C30 C31 C32 C36 174.2(10) . . . . ?
C31 C30 C35 C34 -2.8(16) . . . . ?
C31 C30 B1 C38 -86.1(11) . . . . ?
C31 C30 B1 C46 152.6(9) . . . . ?
C31 C30 B1 C54 37.0(14) . . . . ?
C31 C32 C33 C34 -2.6(16) . . . . ?
C31 C32 C36 F7 154.0(10) . . . . ?
C31 C32 C36 F8 -85.1(13) . . . . ?
C31 C32 C36 F9 34.2(14) . . . . ?
C32 C33 C34 C35 3.0(16) . . . . ?
C32 C33 C34 C37 -174.6(10) . . . . ?
C33 C32 C36 F7 -31.3(14) . . . . ?
C33 C32 C36 F8 89.6(13) . . . . ?
C33 C32 C36 F9 -151.1(10) . . . . ?
C33 C34 C35 C30 -0.2(17) . . . . ?
C33 C34 C37 F10 100.8(14) . . . . ?
C33 C34 C37 F11 -17.5(15) . . . . ?
C33 C34 C37 F12 -137.0(12) . . . . ?
C35 C30 C31 C32 3.1(15) . . . . ?
C35 C30 B1 C38 89.1(12) . . . . ?
C35 C30 B1 C46 -32.2(14) . . . . ?
C35 C30 B1 C54 -147.7(11) . . . . ?
C35 C34 C37 F10 -76.8(15) . . . . ?
C35 C34 C37 F11 164.9(10) . . . . ?
C35 C34 C37 F12 45.4(14) . . . . ?
C36 C32 C33 C34 -177.4(10) . . . . ?
C37 C34 C35 C30 177.4(10) . . . . ?
C38 C39 C40 C41 -0.3(19) . . . . ?
C38 C39 C40 C44 -179.2(12) . . . . ?
C39 C38 C43 C42 2.5(16) . . . . ?
C39 C38 B1 C30 94.0(13) . . . . ?
C39 C38 B1 C46 -147.5(11) . . . . ?
C39 C38 B1 C54 -28.0(16) . . . . ?
C39 C40 C41 C42 0.3(18) . . . . ?
C39 C40 C44 F13 124.4(14) . . . . ?
C39 C40 C44 F14 -134.4(13) . . . . ?
C39 C40 C44 F15 -17(2) . . . . ?
C39 C40 C44 F00Z 37(2) . . . . ?
C39 C40 C44 F01{ -77(2) . . . . ?
C40 C41 C42 C43 1.2(18) . . . . ?
C40 C41 C42 C45 178.8(11) . . . . ?
C41 C40 C44 F13 -54.5(18) . . . . ?
C41 C40 C44 F14 46.7(16) . . . . ?
C41 C40 C44 F15 164.5(16) . . . . ?
C41 C40 C44 F00Z -141.9(18) . . . . ?
C41 C40 C44 F01{ 104(2) . . . . ?
C41 C42 C43 C38 -2.7(18) . . . . ?
C41 C42 C45 F16 -105.5(12) . . . . ?
C41 C42 C45 F17 135.1(11) . . . . ?
C41 C42 C45 F18 14.6(16) . . . . ?
C43 C38 C39 C40 -1.0(17) . . . . ?
C43 C38 B1 C30 -78.0(12) . . . . ?
C43 C38 B1 C46 40.4(14) . . . . ?
C43 C38 B1 C54 159.9(10) . . . . ?
C43 C42 C45 F16 72.2(14) . . . . ?
C43 C42 C45 F17 -47.2(15) . . . . ?
C43 C42 C45 F18 -167.8(10) . . . . ?
C44 C40 C41 C42 179.2(12) . . . . ?
C45 C42 C43 C38 179.6(11) . . . . ?
C46 C47 C48 C49 0.5(18) . . . . ?
C46 C47 C48 C52 179.3(11) . . . . ?
C47 C46 C51 C50 -0.3(16) . . . . ?
C47 C46 B1 C30 142.0(11) . . . . ?
C47 C46 B1 C38 25.9(15) . . . . ?
C47 C46 B1 C54 -98.3(12) . . . . ?
C47 C48 C49 C50 -3.7(17) . . . . ?
C47 C48 C52 F19 -104.1(14) . . . . ?
C47 C48 C52 F20 131.9(12) . . . . ?
C47 C48 C52 F21 14.4(16) . . . . ?
C48 C49 C50 C51 5.0(17) . . . . ?
C48 C49 C50 C53 -177.8(10) . . . . ?
C49 C48 C52 F19 74.7(14) . . . . ?
C49 C48 C52 F20 -49.2(15) . . . . ?
C49 C48 C52 F21 -166.7(10) . . . . ?
C49 C50 C51 C46 -3.1(18) . . . . ?
C49 C50 C53 F22 -117.2(12) . . . . ?
C49 C50 C53 F23 2.6(15) . . . . ?
C49 C50 C53 F24 123.3(12) . . . . ?
C51 C46 C47 C48 1.5(16) . . . . ?
C51 C46 B1 C30 -43.5(13) . . . . ?
C51 C46 B1 C38 -159.6(10) . . . . ?
C51 C46 B1 C54 76.2(13) . . . . ?
C51 C50 C53 F22 60.1(14) . . . . ?
C51 C50 C53 F23 180.0(10) . . . . ?
C51 C50 C53 F24 -59.4(14) . . . . ?
C52 C48 C49 C50 177.4(10) . . . . ?
C53 C50 C51 C46 179.7(10) . . . . ?
C54 C55 C56 C57 3.7(17) . . . . ?
C54 C55 C56 C60 -176.3(11) . . . . ?
C55 C54 C59 C58 1.5(17) . . . . ?
C55 C54 B1 C30 -159.2(11) . . . . ?
C55 C54 B1 C38 -41.0(15) . . . . ?
C55 C54 B1 C46 83.0(13) . . . . ?
C55 C56 C57 C58 -0.3(16) . . . . ?
C55 C56 C60 F25 -49.4(13) . . . . ?
C55 C56 C60 F26 -167.7(9) . . . . ?
C55 C56 C60 F27 70.0(13) . . . . ?
C56 C57 C58 C59 -2.2(17) . . . . ?
C56 C57 C58 C61 177.1(10) . . . . ?
C57 C56 C60 F25 130.6(10) . . . . ?
C57 C56 C60 F26 12.2(15) . . . . ?
C57 C56 C60 F27 -110.0(11) . . . . ?
C57 C58 C59 C54 1.7(18) . . . . ?
C57 C58 C61 F28 154.1(11) . . . . ?
C57 C58 C61 F29 -83.7(14) . . . . ?
C57 C58 C61 F30 32.5(15) . . . . ?
C59 C54 C55 C56 -4.1(17) . . . . ?
C59 C54 B1 C30 26.6(15) . . . . ?
C59 C54 B1 C38 144.8(11) . . . . ?
C59 C54 B1 C46 -91.2(13) . . . . ?
C59 C58 C61 F28 -26.6(15) . . . . ?
C59 C58 C61 F29 95.7(13) . . . . ?
C59 C58 C61 F30 -148.2(10) . . . . ?
C60 C56 C57 C58 179.7(10) . . . . ?
C61 C58 C59 C54 -177.7(10) . . . . ?
B1 C30 C31 C32 178.6(10) . . . . ?
B1 C30 C35 C34 -178.3(10) . . . . ?
B1 C38 C39 C40 -173.6(11) . . . . ?
B1 C38 C43 C42 175.4(11) . . . . ?
B1 C46 C47 C48 176.4(11) . . . . ?
B1 C46 C51 C50 -175.4(10) . . . . ?
B1 C54 C55 C56 -178.8(10) . . . . ?
B1 C54 C59 C58 176.0(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.242 0.150 0.280 112.1 46.3 '1 CH2Cl2'
2 0.242 0.850 0.720 112.1 46.2 '1 CH2Cl2'
3 0.258 0.350 0.780 112.1 46.3 '1 CH2Cl2'
4 0.742 0.650 0.220 112.1 46.2 '1 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
