# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2300430'
loop_
_audit_author_name
_audit_author_address
'ZhiKai Shen'
;Nanjing University
China
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H68 Fe6 N4 O26'
_chemical_formula_sum            'C48 H68 Fe6 N4 O26'
_chemical_formula_weight         1452.16

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.422(5)
_cell_length_b                   11.621(5)
_cell_length_c                   12.693(5)
_cell_angle_alpha                86.546(5)
_cell_angle_beta                 72.856(5)
_cell_angle_gamma                68.309(5)
_cell_volume                     1493.7(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1657
_cell_measurement_theta_min      3.7020
_cell_measurement_theta_max      24.8240

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.504
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            8293
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.566
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_full        24.992
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             5098
_reflns_number_gt                2797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+22.6606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5098
_refine_ls_number_parameters     383
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2268
_refine_ls_wR_factor_gt          0.1582
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.78770(14) -0.29061(13) -0.22032(12) 0.0351(4) Uani 1 1 d . . . . .
Fe2 Fe 0.72342(14) -0.02954(13) -0.13363(12) 0.0355(4) Uani 1 1 d . . . . .
Fe3 Fe 0.48363(14) 0.20783(13) 0.05164(12) 0.0356(4) Uani 1 1 d . . . . .
C1 C 0.7232(10) -0.4975(10) -0.3043(9) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.7429(12) -0.6110(10) -0.3520(9) 0.051(3) Uani 1 1 d . . . . .
H2 H 0.6717 -0.6333 -0.3485 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8698(12) -0.6891(11) -0.4042(9) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.8851 -0.7645 -0.4375 0.065 Uiso 1 1 calc R U . . .
C4 C 0.9742(12) -0.6545(10) -0.4068(10) 0.049(3) Uani 1 1 d . . . . .
H4 H 1.0608 -0.7069 -0.4393 0.059 Uiso 1 1 calc R U . . .
C5 C 0.9457(10) -0.5399(9) -0.3595(9) 0.042(3) Uani 1 1 d . . . . .
C6 C 1.0489(10) -0.4941(10) -0.3558(9) 0.042(3) Uani 1 1 d . . . . .
C7 C 1.1832(12) -0.5581(11) -0.3960(9) 0.052(3) Uani 1 1 d . . . . .
H7 H 1.2159 -0.6379 -0.4280 0.063 Uiso 1 1 calc R U . . .
C8 C 1.2675(11) -0.5030(12) -0.3885(10) 0.056(3) Uani 1 1 d . . . . .
H8 H 1.3580 -0.5455 -0.4153 0.067 Uiso 1 1 calc R U . . .
C9 C 1.2192(11) -0.3853(11) -0.3416(10) 0.053(3) Uani 1 1 d . . . . .
H9 H 1.2760 -0.3467 -0.3372 0.064 Uiso 1 1 calc R U . . .
C10 C 1.0828(10) -0.3245(10) -0.3005(8) 0.040(3) Uani 1 1 d . . . . .
C11 C 1.0171(10) -0.1961(10) -0.2451(9) 0.041(3) Uani 1 1 d . . . . .
C12 C 1.0360(12) -0.1055(10) -0.3311(11) 0.060(4) Uani 1 1 d . . . . .
H12A H 1.1283 -0.1212 -0.3618 0.090 Uiso 1 1 calc R U . . .
H12B H 1.0005 -0.1144 -0.3886 0.090 Uiso 1 1 calc R U . . .
H12C H 0.9912 -0.0226 -0.2982 0.090 Uiso 1 1 calc R U . . .
C13 C 1.0741(12) -0.1867(13) -0.1527(12) 0.069(4) Uani 1 1 d . . . . .
H13A H 1.1669 -0.2045 -0.1828 0.103 Uiso 1 1 calc R U . . .
H13B H 1.0312 -0.1043 -0.1187 0.103 Uiso 1 1 calc R U . . .
H13C H 1.0599 -0.2453 -0.0986 0.103 Uiso 1 1 calc R U . . .
C14 C 0.7158(11) -0.0804(10) -0.3652(9) 0.042(3) Uani 1 1 d . . . . .
C15 C 0.6772(17) -0.0322(14) -0.4686(12) 0.087(5) Uani 1 1 d . . . . .
H15A H 0.6940 -0.1009 -0.5166 0.131 Uiso 1 1 calc R U . . .
H15B H 0.5852 0.0188 -0.4488 0.131 Uiso 1 1 calc R U . . .
H15C H 0.7281 0.0159 -0.5060 0.131 Uiso 1 1 calc R U . . .
C16 C 0.7555(14) -0.0730(13) 0.2044(11) 0.077(4) Uani 1 1 d . . . . .
H16A H 0.7018 -0.0262 0.2728 0.116 Uiso 1 1 calc R U . . .
H16B H 0.7532 -0.1550 0.2089 0.116 Uiso 1 1 calc R U . . .
H16C H 0.8447 -0.0784 0.1907 0.116 Uiso 1 1 calc R U . . .
C17 C 0.7029(11) -0.0090(11) 0.1107(9) 0.044(3) Uani 1 1 d . . . . .
C18 C 0.2436(11) 0.3880(10) -0.0044(10) 0.045(3) Uani 1 1 d . . . . .
C19 C 0.1828(13) 0.4491(14) -0.0917(11) 0.077(5) Uani 1 1 d . . . . .
H19A H 0.2506 0.4388 -0.1605 0.116 Uiso 1 1 calc R U . . .
H19B H 0.1230 0.4121 -0.0995 0.116 Uiso 1 1 calc R U . . .
H19C H 0.1355 0.5359 -0.0716 0.116 Uiso 1 1 calc R U . . .
C22 C 0.5867(10) -0.4038(10) -0.2451(9) 0.044(3) Uani 1 1 d . . . . .
C23 C 0.531(3) -0.488(2) -0.149(2) 0.054(7) Uani 0.5 1 d . U P . .
C23' C 0.4878(16) -0.4567(15) -0.1816(14) 0.013(4) Uiso 0.5 1 d . . P . .
C24 C 0.5257(12) -0.3302(12) -0.3333(10) 0.059(4) Uani 1 1 d . . . . .
H24A H 0.5090 -0.3845 -0.3762 0.089 Uiso 1 1 calc R U . . .
H24B H 0.4444 -0.2643 -0.2979 0.089 Uiso 1 1 calc R U . . .
H24C H 0.5857 -0.2959 -0.3809 0.089 Uiso 1 1 calc R U . . .
C25 C 0.7521(10) 0.2102(9) -0.0933(9) 0.040(3) Uani 1 1 d . . . . .
C26 C 0.8429(12) 0.2779(11) -0.1091(10) 0.055(3) Uani 1 1 d . . . . .
H26A H 0.7997 0.3531 -0.0631 0.082 Uiso 1 1 calc R U . . .
H26B H 0.9204 0.2269 -0.0895 0.082 Uiso 1 1 calc R U . . .
H26C H 0.8675 0.2976 -0.1851 0.082 Uiso 1 1 calc R U . . .
N1 N 1.0014(8) -0.3795(8) -0.3072(7) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.8241(8) -0.4636(8) -0.3097(7) 0.040(2) Uani 1 1 d . . . . .
O1 O 0.8842(6) -0.1708(6) -0.2032(6) 0.0375(18) Uani 1 1 d . . . . .
O2 O 0.6099(6) -0.3215(6) -0.1839(6) 0.0364(17) Uani 1 1 d . . . . .
O3 O 0.7568(7) -0.1955(7) -0.3568(6) 0.0413(19) Uani 1 1 d . . . . .
O4 O 0.6998(7) -0.0019(7) -0.2937(6) 0.0442(19) Uani 1 1 d . . . . .
O5 O 0.7610(8) -0.0573(8) 0.0164(7) 0.062(2) Uani 1 1 d . . . . .
O6 O 0.6013(8) 0.0860(8) 0.1373(6) 0.062(2) Uani 1 1 d . . . . .
O7 O 0.7910(7) 0.1108(7) -0.1460(6) 0.048(2) Uani 1 1 d . . . . .
O8 O 0.6432(7) 0.2545(7) -0.0230(6) 0.046(2) Uani 1 1 d . . . . .
O9 O 0.3685(7) 0.3338(7) -0.0329(6) 0.0441(19) Uani 1 1 d . . . . .
O10 O 0.1687(6) 0.3922(6) 0.0923(6) 0.0417(19) Uani 1 1 d . . . . .
O11 O 0.6572(6) -0.1552(6) -0.1185(5) 0.0346(18) Uani 1 1 d . . . . .
O12 O 0.5449(6) 0.0936(6) -0.0784(5) 0.0369(17) Uani 1 1 d . . . . .
O1W O 0.5003(10) -0.7477(8) -0.2789(8) 0.080(3) 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 O11 1.935(6) . ?
Fe1 O10 2.024(8) 2_655 ?
Fe1 O3 2.047(8) . ?
Fe1 O2 2.106(7) . ?
Fe1 O1 2.124(7) . ?
Fe1 N2 2.209(8) . ?
Fe1 N1 2.220(8) . ?
Fe2 O11 1.854(6) . ?
Fe2 O12 1.954(6) . ?
Fe2 O1 1.958(6) . ?
Fe2 O7 2.027(7) . ?
Fe2 O5 2.054(8) . ?
Fe2 O4 2.117(8) . ?
Fe3 O11 1.882(6) 2_655 ?
Fe3 O2 1.967(6) 2_655 ?
Fe3 O12 1.968(6) . ?
Fe3 O8 2.041(7) . ?
Fe3 O9 2.060(8) . ?
Fe3 O6 2.065(8) . ?
C1 N2 1.331(13) . ?
C1 C2 1.397(15) . ?
C1 C22 1.528(13) . ?
C2 C3 1.377(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(15) . ?
C4 H4 0.9300 . ?
C5 N2 1.325(12) . ?
C5 C6 1.474(15) . ?
C6 N1 1.347(13) . ?
C6 C7 1.381(15) . ?
C7 C8 1.365(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.370(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(14) . ?
C9 H9 0.9300 . ?
C10 N1 1.331(13) . ?
C10 C11 1.508(14) . ?
C11 O1 1.374(12) . ?
C11 C12 1.497(16) . ?
C11 C13 1.525(16) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 O4 1.253(12) . ?
C14 O3 1.252(12) . ?
C14 C15 1.518(17) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.521(17) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O5 1.235(13) . ?
C17 O6 1.244(13) . ?
C18 O10 1.263(13) . ?
C18 O9 1.273(12) . ?
C18 C19 1.487(17) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C22 O2 1.409(12) . ?
C22 C23' 1.491(19) . ?
C22 C24 1.542(17) . ?
C22 C23 1.65(3) . ?
C23 C23' 0.72(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O7 1.233(11) . ?
C25 O8 1.239(12) . ?
C25 C26 1.482(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O2 Fe3 1.967(6) 2_655 ?
O10 Fe1 2.024(8) 2_655 ?
O11 Fe3 1.882(6) 2_655 ?

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
O11 Fe1 O10 90.3(3) . 2_655 ?
O11 Fe1 O3 93.5(3) . . ?
O10 Fe1 O3 175.9(3) 2_655 . ?
O11 Fe1 O2 74.1(3) . . ?
O10 Fe1 O2 89.9(3) 2_655 . ?
O3 Fe1 O2 92.8(3) . . ?
O11 Fe1 O1 73.6(2) . . ?
O10 Fe1 O1 93.8(3) 2_655 . ?
O3 Fe1 O1 85.7(3) . . ?
O2 Fe1 O1 147.6(2) . . ?
O11 Fe1 N2 145.1(3) . . ?
O10 Fe1 N2 88.7(3) 2_655 . ?
O3 Fe1 N2 89.1(3) . . ?
O2 Fe1 N2 71.0(3) . . ?
O1 Fe1 N2 141.2(3) . . ?
O11 Fe1 N1 143.9(3) . . ?
O10 Fe1 N1 85.2(3) 2_655 . ?
O3 Fe1 N1 90.7(3) . . ?
O2 Fe1 N1 141.5(3) . . ?
O1 Fe1 N1 70.9(3) . . ?
N2 Fe1 N1 70.7(3) . . ?
O11 Fe2 O12 90.5(3) . . ?
O11 Fe2 O1 79.4(3) . . ?
O12 Fe2 O1 167.7(3) . . ?
O11 Fe2 O7 178.2(3) . . ?
O12 Fe2 O7 88.0(3) . . ?
O1 Fe2 O7 102.2(3) . . ?
O11 Fe2 O5 93.0(4) . . ?
O12 Fe2 O5 96.2(3) . . ?
O1 Fe2 O5 91.4(3) . . ?
O7 Fe2 O5 86.2(4) . . ?
O11 Fe2 O4 89.7(3) . . ?
O12 Fe2 O4 87.2(3) . . ?
O1 Fe2 O4 85.8(3) . . ?
O7 Fe2 O4 91.2(3) . . ?
O5 Fe2 O4 175.6(3) . . ?
O11 Fe3 O2 78.6(3) 2_655 2_655 ?
O11 Fe3 O12 92.1(3) 2_655 . ?
O2 Fe3 O12 169.4(3) 2_655 . ?
O11 Fe3 O8 176.7(3) 2_655 . ?
O2 Fe3 O8 103.9(3) 2_655 . ?
O12 Fe3 O8 85.7(3) . . ?
O11 Fe3 O9 89.6(3) 2_655 . ?
O2 Fe3 O9 89.1(3) 2_655 . ?
O12 Fe3 O9 85.9(3) . . ?
O8 Fe3 O9 92.6(3) . . ?
O11 Fe3 O6 91.9(3) 2_655 . ?
O2 Fe3 O6 90.0(3) 2_655 . ?
O12 Fe3 O6 95.3(3) . . ?
O8 Fe3 O6 86.0(4) . . ?
O9 Fe3 O6 178.1(3) . . ?
N2 C1 C2 121.3(9) . . ?
N2 C1 C22 115.7(9) . . ?
C2 C1 C22 123.0(10) . . ?
C3 C2 C1 118.7(12) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.5(11) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 117.9(10) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N2 C5 C4 123.1(11) . . ?
N2 C5 C6 114.2(9) . . ?
C4 C5 C6 122.6(10) . . ?
N1 C6 C7 120.4(11) . . ?
N1 C6 C5 113.8(8) . . ?
C7 C6 C5 125.8(10) . . ?
C8 C7 C6 119.4(11) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.3(11) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 118.5(11) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N1 C10 C9 120.8(10) . . ?
N1 C10 C11 115.4(9) . . ?
C9 C10 C11 123.8(10) . . ?
O1 C11 C12 107.8(9) . . ?
O1 C11 C10 108.6(9) . . ?
C12 C11 C10 108.1(9) . . ?
O1 C11 C13 110.1(9) . . ?
C12 C11 C13 111.4(11) . . ?
C10 C11 C13 110.8(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 O3 125.4(11) . . ?
O4 C14 C15 117.4(11) . . ?
O3 C14 C15 117.1(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 O6 125.8(11) . . ?
O5 C17 C16 118.0(11) . . ?
O6 C17 C16 116.2(10) . . ?
O10 C18 O9 124.5(11) . . ?
O10 C18 C19 118.3(10) . . ?
O9 C18 C19 117.2(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C22 C23' 115.3(10) . . ?
O2 C22 C1 105.2(8) . . ?
C23' C22 C1 116.1(10) . . ?
O2 C22 C24 107.9(9) . . ?
C23' C22 C24 103.8(11) . . ?
C1 C22 C24 108.0(9) . . ?
O2 C22 C23 102.7(12) . . ?
C23' C22 C23 25.8(10) . . ?
C1 C22 C23 101.2(12) . . ?
C24 C22 C23 129.5(13) . . ?
C23' C23 C22 65(3) . . ?
C23 C23' C22 89(3) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 O8 123.8(9) . . ?
O7 C25 C26 118.6(9) . . ?
O8 C25 C26 117.5(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 N1 C6 120.6(9) . . ?
C10 N1 Fe1 119.4(6) . . ?
C6 N1 Fe1 119.6(7) . . ?
C5 N2 C1 119.4(9) . . ?
C5 N2 Fe1 120.9(7) . . ?
C1 N2 Fe1 119.4(6) . . ?
C11 O1 Fe2 138.2(6) . . ?
C11 O1 Fe1 125.3(6) . . ?
Fe2 O1 Fe1 96.1(3) . . ?
C22 O2 Fe3 138.7(6) . 2_655 ?
C22 O2 Fe1 124.8(5) . . ?
Fe3 O2 Fe1 96.5(3) 2_655 . ?
C14 O3 Fe1 127.6(7) . . ?
C14 O4 Fe2 129.0(7) . . ?
C17 O5 Fe2 135.3(8) . . ?
C17 O6 Fe3 134.3(7) . . ?
C25 O7 Fe2 133.7(7) . . ?
C25 O8 Fe3 139.0(7) . . ?
C18 O9 Fe3 128.5(7) . . ?
C18 O10 Fe1 128.2(7) . 2_655 ?
Fe2 O11 Fe3 147.7(3) . 2_655 ?
Fe2 O11 Fe1 106.6(3) . . ?
Fe3 O11 Fe1 105.6(3) 2_655 . ?
Fe2 O12 Fe3 124.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C2 C3 0.7(18) . . . . ?
C22 C1 C2 C3 179.6(11) . . . . ?
C1 C2 C3 C4 1.0(19) . . . . ?
C2 C3 C4 C5 -2.2(18) . . . . ?
C3 C4 C5 N2 1.9(18) . . . . ?
C3 C4 C5 C6 179.0(11) . . . . ?
N2 C5 C6 N1 -3.3(14) . . . . ?
C4 C5 C6 N1 179.4(11) . . . . ?
N2 C5 C6 C7 176.3(11) . . . . ?
C4 C5 C6 C7 -1.0(19) . . . . ?
N1 C6 C7 C8 -1.5(18) . . . . ?
C5 C6 C7 C8 178.9(12) . . . . ?
C6 C7 C8 C9 -0.1(19) . . . . ?
C7 C8 C9 C10 1.0(19) . . . . ?
C8 C9 C10 N1 -0.3(18) . . . . ?
C8 C9 C10 C11 178.8(11) . . . . ?
N1 C10 C11 O1 6.2(13) . . . . ?
C9 C10 C11 O1 -172.8(10) . . . . ?
N1 C10 C11 C12 -110.4(11) . . . . ?
C9 C10 C11 C12 70.5(14) . . . . ?
N1 C10 C11 C13 127.3(11) . . . . ?
C9 C10 C11 C13 -51.8(15) . . . . ?
N2 C1 C22 O2 -17.0(14) . . . . ?
C2 C1 C22 O2 164.1(10) . . . . ?
N2 C1 C22 C23' -145.9(12) . . . . ?
C2 C1 C22 C23' 35.2(18) . . . . ?
N2 C1 C22 C24 98.1(12) . . . . ?
C2 C1 C22 C24 -80.8(13) . . . . ?
N2 C1 C22 C23 -123.6(14) . . . . ?
C2 C1 C22 C23 57.5(16) . . . . ?
O2 C22 C23 C23' 123(3) . . . . ?
C1 C22 C23 C23' -129(3) . . . . ?
C24 C22 C23 C23' -4(3) . . . . ?
O2 C22 C23' C23 -65(3) . . . . ?
C1 C22 C23' C23 59(3) . . . . ?
C24 C22 C23' C23 177(3) . . . . ?
C9 C10 N1 C6 -1.3(16) . . . . ?
C11 C10 N1 C6 179.5(9) . . . . ?
C9 C10 N1 Fe1 171.5(8) . . . . ?
C11 C10 N1 Fe1 -7.6(13) . . . . ?
C7 C6 N1 C10 2.2(16) . . . . ?
C5 C6 N1 C10 -178.1(10) . . . . ?
C7 C6 N1 Fe1 -170.5(8) . . . . ?
C5 C6 N1 Fe1 9.1(13) . . . . ?
C4 C5 N2 C1 -0.1(17) . . . . ?
C6 C5 N2 C1 -177.5(10) . . . . ?
C4 C5 N2 Fe1 173.3(9) . . . . ?
C6 C5 N2 Fe1 -4.0(13) . . . . ?
C2 C1 N2 C5 -1.2(17) . . . . ?
C22 C1 N2 C5 179.9(10) . . . . ?
C2 C1 N2 Fe1 -174.8(8) . . . . ?
C22 C1 N2 Fe1 6.3(13) . . . . ?
C12 C11 O1 Fe2 -55.7(13) . . . . ?
C10 C11 O1 Fe2 -172.6(7) . . . . ?
C13 C11 O1 Fe2 65.9(14) . . . . ?
C12 C11 O1 Fe1 114.5(8) . . . . ?
C10 C11 O1 Fe1 -2.3(12) . . . . ?
C13 C11 O1 Fe1 -123.8(9) . . . . ?
C23' C22 O2 Fe3 -26.3(17) . . . 2_655 ?
C1 C22 O2 Fe3 -155.6(8) . . . 2_655 ?
C24 C22 O2 Fe3 89.3(12) . . . 2_655 ?
C23 C22 O2 Fe3 -50.1(16) . . . 2_655 ?
C23' C22 O2 Fe1 152.3(9) . . . . ?
C1 C22 O2 Fe1 23.0(12) . . . . ?
C24 C22 O2 Fe1 -92.1(9) . . . . ?
C23 C22 O2 Fe1 128.5(11) . . . . ?
O4 C14 O3 Fe1 8.6(16) . . . . ?
C15 C14 O3 Fe1 -168.9(9) . . . . ?
O3 C14 O4 Fe2 -4.0(17) . . . . ?
C15 C14 O4 Fe2 173.5(9) . . . . ?
O6 C17 O5 Fe2 -7(2) . . . . ?
C16 C17 O5 Fe2 169.8(9) . . . . ?
O5 C17 O6 Fe3 -1(2) . . . . ?
C16 C17 O6 Fe3 -178.3(9) . . . . ?
O8 C25 O7 Fe2 -10(2) . . . . ?
C26 C25 O7 Fe2 165.9(8) . . . . ?
O7 C25 O8 Fe3 4(2) . . . . ?
C26 C25 O8 Fe3 -172.3(8) . . . . ?
O10 C18 O9 Fe3 14.7(16) . . . . ?
C19 C18 O9 Fe3 -164.7(9) . . . . ?
O9 C18 O10 Fe1 -13.7(16) . . . 2_655 ?
C19 C18 O10 Fe1 165.7(9) . . . 2_655 ?
O12 Fe2 O11 Fe3 -20.6(8) . . . 2_655 ?
O1 Fe2 O11 Fe3 166.5(9) . . . 2_655 ?
O5 Fe2 O11 Fe3 75.7(8) . . . 2_655 ?
O4 Fe2 O11 Fe3 -107.7(8) . . . 2_655 ?
O12 Fe2 O11 Fe1 155.9(4) . . . . ?
O1 Fe2 O11 Fe1 -17.0(3) . . . . ?
O5 Fe2 O11 Fe1 -107.8(4) . . . . ?
O4 Fe2 O11 Fe1 68.8(4) . . . . ?

_refine_diff_density_max         1.899
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.153



