# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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. 
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data_In-TATAB
_database_code_depnum_ccdc_archive 'CCDC 1876347'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.	2019-11-11 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         ?
_chemical_formula_sum            'C48 H30 In3 N12 O16'
_chemical_formula_weight         1375.30

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   19.5190(4)
_cell_length_b                   19.5190(4)
_cell_length_c                   49.1068(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18709.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8086
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      18.43

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.488
_exptl_crystal_F_000             2708
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.389
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            125326
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_theta_min         1.123
_diffrn_reflns_theta_max         25.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17411
_reflns_number_gt                12209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17411
_refine_ls_number_parameters     359
_refine_ls_number_restraints     930
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_restrained_S_all      0.873
_refine_ls_shift/su_max          0.005
_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
C1 C 0.4878(2) 0.5751(3) 0.55702(10) 0.0632(13) Uani 1 1 d . U . . .
C2 C 0.4751(3) 0.6229(3) 0.57992(10) 0.0713(13) Uani 1 1 d . U . . .
C3 C 0.4217(3) 0.6110(3) 0.59749(11) 0.0832(14) Uani 1 1 d . U . . .
H3 H 0.3944 0.5723 0.5954 0.100 Uiso 1 1 calc R U . . .
C4 C 0.4089(3) 0.6566(3) 0.61809(11) 0.0814(15) Uani 1 1 d . U . . .
H4 H 0.3727 0.6493 0.6301 0.098 Uiso 1 1 calc R U . . .
C5 C 0.4486(3) 0.7112(3) 0.62080(12) 0.0830(15) Uani 1 1 d . U . . .
C6 C 0.4999(3) 0.7250(3) 0.60288(11) 0.0832(15) Uani 1 1 d . U . . .
H6 H 0.5263 0.7643 0.6048 0.100 Uiso 1 1 calc R U . . .
C7 C 0.5114(3) 0.6818(3) 0.58277(11) 0.0768(14) Uani 1 1 d . U . . .
H7 H 0.5455 0.6919 0.5702 0.092 Uiso 1 1 calc R U . . .
C8 C 0.4751(3) 0.7965(3) 0.65758(12) 0.0892(14) Uani 1 1 d . U . . .
C9 C 0.5741(3) 0.8377(3) 0.66917(12) 0.0884(14) Uani 1 1 d . U . . .
C10 C 0.4836(3) 0.8690(3) 0.69119(12) 0.0904(15) Uani 1 1 d . U . . .
C11 C 0.6965(3) 0.8695(3) 0.67589(12) 0.0857(15) Uani 1 1 d . U . . .
C12 C 0.7593(2) 0.8465(3) 0.66814(11) 0.0855(15) Uani 1 1 d . U . . .
H12 H 0.7634 0.8111 0.6555 0.103 Uiso 1 1 calc R U . . .
C13 C 0.8152(3) 0.8754(3) 0.67889(11) 0.0842(15) Uani 1 1 d . U . . .
H13 H 0.8581 0.8637 0.6721 0.101 Uiso 1 1 calc R U . . .
C14 C 0.8102(2) 0.9236(3) 0.70034(11) 0.0731(14) Uani 1 1 d . U . . .
C15 C 0.7491(2) 0.9424(3) 0.70717(10) 0.0764(14) Uani 1 1 d . U . . .
H15 H 0.7452 0.9732 0.7215 0.092 Uiso 1 1 calc R U . . .
C16 C 0.6905(3) 0.9213(3) 0.69536(11) 0.0851(15) Uani 1 1 d . U . . .
H16 H 0.6483 0.9403 0.6999 0.102 Uiso 1 1 calc R U . . .
C18 C 0.3881(2) 0.9189(3) 0.71752(12) 0.0848(14) Uani 1 1 d . U . . .
C19 C 0.3369(3) 0.9018(3) 0.70058(12) 0.0911(16) Uani 1 1 d . U . . .
H19 H 0.3460 0.8830 0.6836 0.109 Uiso 1 1 calc R U . . .
C20 C 0.2693(3) 0.9130(3) 0.70920(11) 0.0877(15) Uani 1 1 d . U . . .
H20 H 0.2337 0.9029 0.6972 0.105 Uiso 1 1 calc R U . . .
C21 C 0.2537(2) 0.9373(3) 0.73382(10) 0.0707(13) Uani 1 1 d . U . . .
C22 C 0.3069(2) 0.9589(3) 0.74931(11) 0.0721(13) Uani 1 1 d . U . . .
H22 H 0.2982 0.9824 0.7654 0.087 Uiso 1 1 calc R U . . .
C23 C 0.3725(2) 0.9468(3) 0.74179(11) 0.0804(15) Uani 1 1 d . U . . .
H23 H 0.4077 0.9581 0.7537 0.096 Uiso 1 1 calc R U . . .
In1 In 0.46819(2) 0.43044(2) 0.53326(2) 0.04070(9) Uani 1 1 d . . . . .
In2 In 0.55921(2) 0.55921(2) 0.5000 0.04136(12) Uani 1 2 d S T P . .
N1 N 0.5384(2) 0.7956(3) 0.65253(9) 0.0907(13) Uani 1 1 d . U . . .
N2 N 0.5498(2) 0.8769(3) 0.68775(10) 0.0912(13) Uani 1 1 d . U . . .
N3 N 0.4413(2) 0.8317(3) 0.67616(9) 0.0902(13) Uani 1 1 d . U . . .
N4 N 0.6413(2) 0.8403(3) 0.66300(9) 0.0893(13) Uani 1 1 d . U . . .
H4A H 0.6516 0.8197 0.6481 0.107 Uiso 1 1 calc R U . . .
N5 N 0.45504(19) 0.9089(2) 0.71090(9) 0.0880(13) Uani 1 1 d . U . . .
H5 H 0.4839 0.9312 0.7207 0.106 Uiso 1 1 calc R U . . .
N6 N 0.4341(2) 0.7560(2) 0.64249(9) 0.0905(13) Uani 1 1 d . U . . .
H6A H 0.3914 0.7579 0.6469 0.109 Uiso 1 1 calc R U . . .
O1 O 0.52855(16) 0.59428(16) 0.53934(6) 0.0651(9) Uani 1 1 d . U . . .
O2 O 0.45794(16) 0.51910(18) 0.55819(6) 0.0684(9) Uani 1 1 d . U . . .
C17 C 0.8728(2) 0.9494(3) 0.71359(11) 0.0679(14) Uani 1 1 d . U . A 1
O3 O 0.92836(15) 0.92368(18) 0.70539(6) 0.0687(9) Uani 1 1 d . U . A 1
O4 O 0.86615(15) 0.99307(18) 0.73118(7) 0.0657(10) Uani 1 1 d . U . A 1
C24 C 0.1808(2) 0.9475(3) 0.74076(11) 0.0631(13) Uani 1 1 d . U . B 2
O5 O 0.16799(15) 0.97092(18) 0.76312(7) 0.0647(9) Uani 1 1 d . U . B 2
O6 O 0.14009(14) 0.93025(18) 0.72366(6) 0.0661(9) Uani 1 1 d . U . B 2
O7 O 0.44745(17) 0.37500(19) 0.56929(7) 0.0844(12) Uani 1 1 d . U . . .
O8 O 0.64052(18) 0.64052(18) 0.5000 0.0823(16) Uani 1 2 d S TU P . .
O9 O 0.48594(14) 0.48594(14) 0.5000 0.0484(11) Uani 1 2 d S TU P . .


_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
C1 O2 1.240(6) . ?
C1 O1 1.235(5) . ?
C1 C2 1.483(6) . ?
C2 C7 1.357(7) . ?
C2 C3 1.374(7) . ?
C3 C4 1.370(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.323(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.359(7) . ?
C5 N6 1.408(6) . ?
C6 C7 1.318(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.259(6) . ?
C8 N3 1.320(6) . ?
C8 N6 1.348(6) . ?
C9 N2 1.281(6) . ?
C9 N4 1.346(6) . ?
C9 N1 1.352(6) . ?
C10 N3 1.326(6) . ?
C10 N2 1.312(6) . ?
C10 N5 1.361(6) . ?
C11 C12 1.362(7) . ?
C11 N4 1.373(6) . ?
C11 C16 1.397(7) . ?
C12 C13 1.336(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.415(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.292(6) . ?
C14 C17 1.473(6) . ?
C15 C16 1.345(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.343(6) . ?
C18 N5 1.360(6) . ?
C18 C23 1.345(6) . ?
C19 C20 1.404(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.335(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.354(6) . ?
C21 C24 1.476(6) . ?
C22 C23 1.354(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
In1 O9 1.990(2) . ?
In1 O3 2.099(3) 5_646 ?
In1 O7 2.113(3) . ?
In1 O2 2.129(3) . ?
In1 O6 2.141(3) 5_546 ?
In1 O5 2.162(3) 4_454 ?
In2 O9 2.022(4) . ?
In2 O1 2.135(3) . ?
In2 O1 2.135(3) 7_556 ?
In2 O4 2.155(3) 5_646 ?
In2 O4 2.155(3) 4_464 ?
In2 O8 2.245(5) . ?
N4 H4A 0.8600 . ?
N5 H5 0.8600 . ?
N6 H6A 0.8600 . ?
C17 O4 1.221(5) . ?
C17 O3 1.261(5) . ?
O3 In1 2.099(3) 5_656 ?
O4 In2 2.155(3) 3_655 ?
C24 O5 1.215(5) . ?
C24 O6 1.204(5) . ?
O5 In1 2.162(3) 3 ?
O6 In1 2.141(3) 5_556 ?
O9 In1 1.990(2) 7_556 ?

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
O2 C1 O1 127.0(5) . . ?
O2 C1 C2 116.2(5) . . ?
O1 C1 C2 116.8(5) . . ?
C7 C2 C3 118.4(5) . . ?
C7 C2 C1 121.6(5) . . ?
C3 C2 C1 119.8(5) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 N6 117.3(5) . . ?
C6 C5 N6 121.0(5) . . ?
C7 C6 C5 118.9(6) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C2 122.0(6) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
N1 C8 N3 129.3(5) . . ?
N1 C8 N6 117.8(5) . . ?
N3 C8 N6 112.8(5) . . ?
N2 C9 N4 119.9(5) . . ?
N2 C9 N1 127.0(5) . . ?
N4 C9 N1 112.9(5) . . ?
N3 C10 N2 127.3(5) . . ?
N3 C10 N5 117.0(5) . . ?
N2 C10 N5 115.4(5) . . ?
C12 C11 N4 116.2(5) . . ?
C12 C11 C16 120.3(5) . . ?
N4 C11 C16 123.4(5) . . ?
C13 C12 C11 119.0(5) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 116.4(5) . . ?
C15 C14 C17 123.7(5) . . ?
C13 C14 C17 119.9(4) . . ?
C14 C15 C16 125.9(5) . . ?
C14 C15 H15 117.1 . . ?
C16 C15 H15 117.1 . . ?
C15 C16 C11 116.5(5) . . ?
C15 C16 H16 121.8 . . ?
C11 C16 H16 121.8 . . ?
C19 C18 N5 122.1(5) . . ?
C19 C18 C23 118.7(5) . . ?
N5 C18 C23 119.2(5) . . ?
C18 C19 C20 118.4(5) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 122.9(5) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C22 116.4(4) . . ?
C20 C21 C24 118.5(5) . . ?
C22 C21 C24 124.6(4) . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C18 C23 C22 121.8(5) . . ?
C18 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
O9 In1 O3 94.85(11) . 5_646 ?
O9 In1 O7 177.69(11) . . ?
O3 In1 O7 85.98(12) 5_646 . ?
O9 In1 O2 92.63(11) . . ?
O3 In1 O2 89.36(13) 5_646 . ?
O7 In1 O2 85.23(14) . . ?
O9 In1 O6 92.44(12) . 5_546 ?
O7 In1 O6 86.73(12) . 5_546 ?
O2 In1 O6 90.00(13) . 5_546 ?
O9 In1 O5 95.96(11) . 4_454 ?
O7 In1 O5 86.15(14) . 4_454 ?
O2 In1 O5 171.05(13) . 4_454 ?
O6 In1 O5 87.14(13) 5_546 4_454 ?
O9 In2 O1 91.63(9) . . ?
O9 In2 O1 91.63(9) . 7_556 ?
O1 In2 O1 176.74(17) . 7_556 ?
O9 In2 O4 93.12(9) . 5_646 ?
O1 In2 O4 89.64(13) . 5_646 ?
O1 In2 O4 90.19(13) 7_556 5_646 ?
O9 In2 O4 93.12(9) . 4_464 ?
O1 In2 O4 90.19(13) . 4_464 ?
O1 In2 O4 89.64(13) 7_556 4_464 ?
O4 In2 O4 173.76(18) 5_646 4_464 ?
O9 In2 O8 180.00(11) . . ?
O1 In2 O8 88.37(9) . . ?
O1 In2 O8 88.37(9) 7_556 . ?
O4 In2 O8 86.88(9) 5_646 . ?
O4 In2 O8 86.88(9) 4_464 . ?
C8 N1 C9 112.2(5) . . ?
C9 N2 C10 112.7(5) . . ?
C8 N3 C10 111.0(4) . . ?
C9 N4 C11 132.5(5) . . ?
C9 N4 H4A 113.7 . . ?
C11 N4 H4A 113.7 . . ?
C18 N5 C10 130.2(4) . . ?
C18 N5 H5 114.9 . . ?
C10 N5 H5 114.9 . . ?
C8 N6 C5 131.3(5) . . ?
C8 N6 H6A 114.3 . . ?
C5 N6 H6A 114.3 . . ?
C1 O1 In2 136.0(3) . . ?
C1 O2 In1 130.2(3) . . ?
O4 C17 O3 126.5(4) . . ?
O4 C17 C14 117.6(4) . . ?
O3 C17 C14 115.9(5) . . ?
C17 O3 In1 135.9(3) . 5_656 ?
C17 O4 In2 130.5(3) . 3_655 ?
O5 C24 O6 126.8(4) . . ?
O5 C24 C21 117.3(4) . . ?
O6 C24 C21 115.9(4) . . ?
C24 O5 In1 126.0(3) . 3 ?
C24 O6 In1 139.6(3) . 5_556 ?
In1 O9 In1 118.95(19) . 7_556 ?
In1 O9 In2 120.53(10) . . ?
In1 O9 In2 120.53(10) 7_556 . ?

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
O2 C1 C2 C7 171.4(5) . . . . ?
O1 C1 C2 C7 -6.4(8) . . . . ?
O2 C1 C2 C3 -14.3(8) . . . . ?
O1 C1 C2 C3 168.0(5) . . . . ?
C7 C2 C3 C4 -3.4(9) . . . . ?
C1 C2 C3 C4 -177.9(5) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C3 C4 C5 C6 3.2(10) . . . . ?
C3 C4 C5 N6 -179.1(5) . . . . ?
C4 C5 C6 C7 -2.0(10) . . . . ?
N6 C5 C6 C7 -179.6(5) . . . . ?
C5 C6 C7 C2 -2.1(9) . . . . ?
C3 C2 C7 C6 4.7(9) . . . . ?
C1 C2 C7 C6 179.1(5) . . . . ?
N4 C11 C12 C13 176.5(6) . . . . ?
C16 C11 C12 C13 -1.8(10) . . . . ?
C11 C12 C13 C14 7.5(10) . . . . ?
C12 C13 C14 C15 -6.0(10) . . . . ?
C12 C13 C14 C17 173.9(6) . . . . ?
C13 C14 C15 C16 -1.5(10) . . . . ?
C17 C14 C15 C16 178.6(6) . . . . ?
C14 C15 C16 C11 6.9(11) . . . . ?
C12 C11 C16 C15 -5.1(10) . . . . ?
N4 C11 C16 C15 176.8(6) . . . . ?
N5 C18 C19 C20 179.0(6) . . . . ?
C23 C18 C19 C20 -0.9(10) . . . . ?
C18 C19 C20 C21 -2.6(11) . . . . ?
C19 C20 C21 C22 7.7(10) . . . . ?
C19 C20 C21 C24 179.6(6) . . . . ?
C20 C21 C22 C23 -9.5(10) . . . . ?
C24 C21 C22 C23 179.1(6) . . . . ?
C19 C18 C23 C22 -1.0(10) . . . . ?
N5 C18 C23 C22 179.0(6) . . . . ?
C21 C22 C23 C18 6.5(10) . . . . ?
N3 C8 N1 C9 0.0(11) . . . . ?
N6 C8 N1 C9 -179.4(6) . . . . ?
N2 C9 N1 C8 -1.9(11) . . . . ?
N4 C9 N1 C8 -176.4(6) . . . . ?
N4 C9 N2 C10 179.2(6) . . . . ?
N1 C9 N2 C10 5.1(11) . . . . ?
N3 C10 N2 C9 -7.2(11) . . . . ?
N5 C10 N2 C9 179.4(6) . . . . ?
N1 C8 N3 C10 -1.6(11) . . . . ?
N6 C8 N3 C10 177.8(6) . . . . ?
N2 C10 N3 C8 5.5(11) . . . . ?
N5 C10 N3 C8 178.9(6) . . . . ?
N2 C9 N4 C11 13.3(12) . . . . ?
N1 C9 N4 C11 -171.8(7) . . . . ?
C12 C11 N4 C9 162.2(7) . . . . ?
C16 C11 N4 C9 -19.6(12) . . . . ?
C19 C18 N5 C10 -16.4(12) . . . . ?
C23 C18 N5 C10 163.5(7) . . . . ?
N3 C10 N5 C18 -2.3(11) . . . . ?
N2 C10 N5 C18 171.9(6) . . . . ?
N1 C8 N6 C5 -1.0(11) . . . . ?
N3 C8 N6 C5 179.5(6) . . . . ?
C4 C5 N6 C8 149.1(7) . . . . ?
C6 C5 N6 C8 -33.2(11) . . . . ?
O2 C1 O1 In2 12.3(9) . . . . ?
C2 C1 O1 In2 -170.2(3) . . . . ?
O1 C1 O2 In1 5.4(8) . . . . ?
C2 C1 O2 In1 -172.1(3) . . . . ?
C15 C14 C17 O4 -3.2(10) . . . . ?
C13 C14 C17 O4 176.9(5) . . . . ?
C15 C14 C17 O3 176.9(6) . . . . ?
C13 C14 C17 O3 -3.0(9) . . . . ?
O4 C17 O3 In1 5.7(10) . . . 5_656 ?
C14 C17 O3 In1 -174.4(4) . . . 5_656 ?
O3 C17 O4 In2 13.7(9) . . . 3_655 ?
C14 C17 O4 In2 -166.2(4) . . . 3_655 ?
C20 C21 C24 O5 -178.7(6) . . . . ?
C22 C21 C24 O5 -7.5(9) . . . . ?
C20 C21 C24 O6 2.8(9) . . . . ?
C22 C21 C24 O6 174.0(6) . . . . ?
O6 C24 O5 In1 14.8(9) . . . 3 ?
C21 C24 O5 In1 -163.5(4) . . . 3 ?
O5 C24 O6 In1 4.6(10) . . . 5_556 ?
C21 C24 O6 In1 -177.1(4) . . . 5_556 ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.033




####################################################################### 
# 
# 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_Fe-TATAB
_database_code_depnum_ccdc_archive 'CCDC 1876393'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.	2019-11-11 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         ?
_chemical_formula_sum            'C48 H30 Fe3 N12 O16'
_chemical_formula_weight         1198.39

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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   19.5190(4)
_cell_length_b                   19.5190(4)
_cell_length_c                   49.1068(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18709.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7045
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      18.17

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.425
_exptl_crystal_F_000             2432
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.252
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119569
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_av_R_equivalents  0.1687
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_theta_min         1.123
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_full        25.054
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16563
_reflns_number_gt                9120
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16563
_refine_ls_number_parameters     359
_refine_ls_number_restraints     924
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.002
_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
C1 C 0.4872(2) 0.5718(3) 0.55492(11) 0.0593(13) Uani 1 1 d . U . . .
C2 C 0.4724(3) 0.6206(3) 0.57772(10) 0.0657(14) Uani 1 1 d . U . . .
C3 C 0.4207(3) 0.6075(3) 0.59629(12) 0.0916(16) Uani 1 1 d . U . . .
H3 H 0.3950 0.5675 0.5949 0.110 Uiso 1 1 calc R U . . .
C4 C 0.4072(3) 0.6532(4) 0.61655(13) 0.1038(17) Uani 1 1 d . U . . .
H4 H 0.3706 0.6449 0.6282 0.125 Uiso 1 1 calc R U . . .
C5 C 0.4476(3) 0.7131(4) 0.62039(13) 0.0947(16) Uani 1 1 d . U . . .
C6 C 0.5012(3) 0.7231(3) 0.60310(12) 0.0931(17) Uani 1 1 d . U . . .
H6 H 0.5306 0.7600 0.6057 0.112 Uiso 1 1 calc R U . . .
C7 C 0.5119(3) 0.6786(3) 0.58196(12) 0.0776(15) Uani 1 1 d . U . . .
H7 H 0.5473 0.6878 0.5698 0.093 Uiso 1 1 calc R U . . .
C8 C 0.4725(3) 0.7970(4) 0.65617(13) 0.1043(16) Uani 1 1 d . U . . .
C9 C 0.5742(3) 0.8358(4) 0.66994(14) 0.1121(16) Uani 1 1 d . U . . .
C10 C 0.4818(3) 0.8728(4) 0.69080(14) 0.1128(17) Uani 1 1 d . U . . .
C11 C 0.6996(3) 0.8633(4) 0.67899(14) 0.1031(17) Uani 1 1 d . U . . .
C12 C 0.7622(3) 0.8420(4) 0.67245(13) 0.1118(18) Uani 1 1 d . U . . .
H12 H 0.7676 0.8068 0.6599 0.134 Uiso 1 1 calc R U . . .
C13 C 0.8188(3) 0.8713(3) 0.68404(13) 0.0950(16) Uani 1 1 d . U . . .
H13 H 0.8619 0.8566 0.6785 0.114 Uiso 1 1 calc R U . . .
C14 C 0.8145(2) 0.9218(3) 0.70360(11) 0.0670(14) Uani 1 1 d . U . . .
C15 C 0.7514(2) 0.9422(3) 0.71030(11) 0.0837(15) Uani 1 1 d . U . . .
H15 H 0.7463 0.9764 0.7233 0.100 Uiso 1 1 calc R U . . .
C16 C 0.6937(3) 0.9144(3) 0.69859(13) 0.1042(17) Uani 1 1 d . U . . .
H16 H 0.6506 0.9298 0.7038 0.125 Uiso 1 1 calc R U . . .
C18 C 0.3849(3) 0.9225(4) 0.71778(13) 0.0963(16) Uani 1 1 d . U . . .
C19 C 0.3319(3) 0.9073(4) 0.69885(14) 0.1115(18) Uani 1 1 d . U . . .
H19 H 0.3418 0.8901 0.6816 0.134 Uiso 1 1 calc R U . . .
C20 C 0.2646(3) 0.9191(3) 0.70707(12) 0.0970(16) Uani 1 1 d . U . . .
H20 H 0.2293 0.9108 0.6948 0.116 Uiso 1 1 calc R U . . .
C21 C 0.2476(2) 0.9434(3) 0.73357(11) 0.0685(14) Uani 1 1 d . U . . .
C22 C 0.3016(3) 0.9607(3) 0.74985(12) 0.0760(14) Uani 1 1 d . U . . .
H22 H 0.2929 0.9814 0.7666 0.091 Uiso 1 1 calc R U . . .
C23 C 0.3685(3) 0.9487(3) 0.74240(12) 0.0890(16) Uani 1 1 d . U . . .
H23 H 0.4034 0.9588 0.7547 0.107 Uiso 1 1 calc R U . . .
Fe1 Fe 0.46911(3) 0.43315(3) 0.53166(2) 0.0439(2) Uani 1 1 d . . . . .
Fe2 Fe 0.55676(3) 0.55676(3) 0.5000 0.0454(3) Uani 1 2 d S T P . .
N1 N 0.5387(2) 0.7957(3) 0.65220(11) 0.1102(15) Uani 1 1 d . U . . .
N2 N 0.5505(2) 0.8748(3) 0.68919(11) 0.1092(15) Uani 1 1 d . U . . .
N3 N 0.4385(2) 0.8342(3) 0.67506(11) 0.1123(15) Uani 1 1 d . U . . .
N4 N 0.6442(2) 0.8331(3) 0.66546(11) 0.1188(16) Uani 1 1 d . U . . .
H4A H 0.6558 0.8083 0.6518 0.143 Uiso 1 1 calc R U . . .
N5 N 0.4523(2) 0.9120(3) 0.71081(10) 0.1076(15) Uani 1 1 d . U . . .
H5 H 0.4811 0.9340 0.7208 0.129 Uiso 1 1 calc R U . . .
N6 N 0.4327(2) 0.7552(3) 0.64235(10) 0.1086(15) Uani 1 1 d . U . . .
H6A H 0.3908 0.7538 0.6478 0.130 Uiso 1 1 calc R U . . .
O1 O 0.53073(17) 0.59075(16) 0.53708(6) 0.0600(9) Uani 1 1 d . U . . .
O2 O 0.45532(17) 0.51600(18) 0.55547(6) 0.0626(9) Uani 1 1 d . U . . .
C17 C 0.8760(2) 0.9491(3) 0.71556(11) 0.0547(13) Uani 1 1 d . U . A 1
O3 O 0.93352(16) 0.92618(17) 0.70702(6) 0.0589(9) Uani 1 1 d . U . A 1
O4 O 0.87019(15) 0.99419(18) 0.73351(7) 0.0588(9) Uani 1 1 d . U . A 1
C24 C 0.1762(2) 0.9507(3) 0.74115(11) 0.0565(13) Uani 1 1 d . U . B 2
O5 O 0.16031(15) 0.97616(17) 0.76338(7) 0.0562(9) Uani 1 1 d . U . B 2
O6 O 0.13277(15) 0.92916(17) 0.72339(7) 0.0583(9) Uani 1 1 d . U . B 2
O7 O 0.45099(18) 0.37761(18) 0.56744(7) 0.0737(11) Uani 1 1 d . U . . .
O8 O 0.62983(18) 0.62983(18) 0.5000 0.0738(16) Uani 1 2 d S TU P . .
O9 O 0.48697(13) 0.48697(13) 0.5000 0.0389(10) Uani 1 2 d S TU P . .


_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
C1 O2 1.255(6) . ?
C1 O1 1.275(6) . ?
C1 C2 1.497(7) . ?
C2 C7 1.386(7) . ?
C2 C3 1.385(7) . ?
C3 C4 1.361(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.423(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(7) . ?
C5 N6 1.387(6) . ?
C6 C7 1.369(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.306(7) . ?
C8 N6 1.316(6) . ?
C8 N3 1.352(6) . ?
C9 N2 1.300(6) . ?
C9 N1 1.360(7) . ?
C9 N4 1.384(7) . ?
C10 N2 1.344(7) . ?
C10 N3 1.371(7) . ?
C10 N5 1.372(7) . ?
C11 C12 1.332(7) . ?
C11 N4 1.399(7) . ?
C11 C16 1.390(7) . ?
C12 C13 1.368(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.335(6) . ?
C14 C17 1.439(6) . ?
C15 C16 1.376(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 N5 1.374(6) . ?
C18 C23 1.351(7) . ?
C18 C19 1.422(7) . ?
C19 C20 1.394(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.425(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.365(7) . ?
C21 C24 1.450(6) . ?
C22 C23 1.376(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
Fe1 O9 1.909(2) . ?
Fe1 O3 1.985(3) 5_646 ?
Fe1 O6 2.005(3) 5_546 ?
Fe1 O2 2.013(3) . ?
Fe1 O5 2.038(3) 4_454 ?
Fe1 O7 2.094(3) . ?
Fe2 O9 1.926(4) . ?
Fe2 O1 2.004(3) . ?
Fe2 O1 2.004(3) 7_556 ?
Fe2 O8 2.017(5) . ?
Fe2 O4 2.044(3) 5_646 ?
Fe2 O4 2.044(3) 4_464 ?
N4 H4A 0.8600 . ?
N5 H5 0.8600 . ?
N6 H6A 0.8600 . ?
C17 O4 1.251(5) . ?
C17 O3 1.279(5) . ?
O3 Fe1 1.985(3) 5_656 ?
O4 Fe2 2.045(3) 3_655 ?
C24 O5 1.239(5) . ?
C24 O6 1.287(5) . ?
O5 Fe1 2.038(3) 3 ?
O6 Fe1 2.006(3) 5_556 ?
O9 Fe1 1.908(2) 7_556 ?

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
O2 C1 O1 126.6(5) . . ?
O2 C1 C2 116.1(5) . . ?
O1 C1 C2 117.2(5) . . ?
C7 C2 C3 117.2(5) . . ?
C7 C2 C1 121.7(5) . . ?
C3 C2 C1 121.0(5) . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.9(6) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 N6 124.2(6) . . ?
C6 C5 C4 117.4(5) . . ?
N6 C5 C4 118.3(6) . . ?
C5 C6 C7 120.0(6) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 123.2(6) . . ?
C2 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
N1 C8 N6 119.8(5) . . ?
N1 C8 N3 126.7(5) . . ?
N6 C8 N3 113.3(5) . . ?
N2 C9 N1 128.4(5) . . ?
N2 C9 N4 119.2(5) . . ?
N1 C9 N4 112.3(5) . . ?
N2 C10 N3 126.7(5) . . ?
N2 C10 N5 116.4(5) . . ?
N3 C10 N5 116.9(5) . . ?
C12 C11 N4 117.6(6) . . ?
C12 C11 C16 117.8(6) . . ?
N4 C11 C16 124.6(5) . . ?
C11 C12 C13 120.7(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 122.6(5) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 116.2(5) . . ?
C15 C14 C17 124.0(5) . . ?
C13 C14 C17 119.9(5) . . ?
C14 C15 C16 122.3(5) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 120.3(5) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
N5 C18 C23 120.4(5) . . ?
N5 C18 C19 120.1(5) . . ?
C23 C18 C19 119.4(5) . . ?
C20 C19 C18 117.5(5) . . ?
C20 C19 H19 121.2 . . ?
C18 C19 H19 121.2 . . ?
C19 C20 C21 122.6(5) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C22 C21 C20 116.0(5) . . ?
C22 C21 C24 124.6(5) . . ?
C20 C21 C24 119.4(5) . . ?
C21 C22 C23 122.3(5) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C18 C23 C22 121.8(5) . . ?
C18 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
O9 Fe1 O3 95.22(12) . 5_646 ?
O9 Fe1 O6 95.85(12) . 5_546 ?
O9 Fe1 O2 93.17(11) . . ?
O3 Fe1 O2 91.17(13) 5_646 . ?
O6 Fe1 O2 88.30(14) 5_546 . ?
O9 Fe1 O5 96.98(12) . 4_454 ?
O6 Fe1 O5 88.72(13) 5_546 4_454 ?
O2 Fe1 O5 169.66(14) . 4_454 ?
O9 Fe1 O7 177.54(14) . . ?
O3 Fe1 O7 83.75(13) 5_646 . ?
O6 Fe1 O7 85.19(13) 5_546 . ?
O2 Fe1 O7 84.62(14) . . ?
O5 Fe1 O7 85.27(14) 4_454 . ?
O9 Fe2 O1 93.15(9) . . ?
O9 Fe2 O1 93.15(9) . 7_556 ?
O1 Fe2 O1 173.70(19) . 7_556 ?
O9 Fe2 O8 180.00(11) . . ?
O1 Fe2 O8 86.85(9) . . ?
O1 Fe2 O8 86.85(9) 7_556 . ?
O9 Fe2 O4 94.06(10) . 5_646 ?
O1 Fe2 O4 90.85(14) . 5_646 ?
O1 Fe2 O4 88.71(14) 7_556 5_646 ?
O8 Fe2 O4 85.94(10) . 5_646 ?
O9 Fe2 O4 94.06(10) . 4_464 ?
O1 Fe2 O4 88.71(14) . 4_464 ?
O1 Fe2 O4 90.84(14) 7_556 4_464 ?
O8 Fe2 O4 85.94(10) . 4_464 ?
O4 Fe2 O4 171.88(19) 5_646 4_464 ?
C8 N1 C9 113.4(5) . . ?
C9 N2 C10 112.4(5) . . ?
C8 N3 C10 112.3(5) . . ?
C9 N4 C11 132.2(5) . . ?
C9 N4 H4A 113.9 . . ?
C11 N4 H4A 113.9 . . ?
C18 N5 C10 131.5(5) . . ?
C18 N5 H5 114.2 . . ?
C10 N5 H5 114.2 . . ?
C8 N6 C5 130.1(5) . . ?
C8 N6 H6A 114.9 . . ?
C5 N6 H6A 114.9 . . ?
C1 O1 Fe2 134.2(3) . . ?
C1 O2 Fe1 128.2(3) . . ?
O4 C17 O3 123.9(4) . . ?
O4 C17 C14 118.2(5) . . ?
O3 C17 C14 117.9(5) . . ?
C17 O3 Fe1 136.4(3) . 5_656 ?
C17 O4 Fe2 129.5(3) . 3_655 ?
O5 C24 O6 124.3(4) . . ?
O5 C24 C21 120.4(5) . . ?
O6 C24 C21 115.3(5) . . ?
C24 O5 Fe1 125.8(3) . 3 ?
C24 O6 Fe1 136.4(3) . 5_556 ?
Fe1 O9 Fe1 117.56(19) 7_556 . ?
Fe1 O9 Fe2 121.22(10) 7_556 . ?
Fe1 O9 Fe2 121.22(10) . . ?

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
O2 C1 C2 C7 169.4(5) . . . . ?
O1 C1 C2 C7 -10.3(8) . . . . ?
O2 C1 C2 C3 -7.4(8) . . . . ?
O1 C1 C2 C3 172.9(5) . . . . ?
C7 C2 C3 C4 4.4(9) . . . . ?
C1 C2 C3 C4 -178.7(6) . . . . ?
C2 C3 C4 C5 -3.6(11) . . . . ?
C3 C4 C5 C6 -0.7(11) . . . . ?
C3 C4 C5 N6 -176.8(6) . . . . ?
N6 C5 C6 C7 179.9(6) . . . . ?
C4 C5 C6 C7 4.1(11) . . . . ?
C3 C2 C7 C6 -1.0(9) . . . . ?
C1 C2 C7 C6 -177.8(6) . . . . ?
C5 C6 C7 C2 -3.4(10) . . . . ?
N4 C11 C12 C13 177.2(7) . . . . ?
C16 C11 C12 C13 -2.2(13) . . . . ?
C11 C12 C13 C14 2.6(12) . . . . ?
C12 C13 C14 C15 -1.6(11) . . . . ?
C12 C13 C14 C17 178.2(7) . . . . ?
C13 C14 C15 C16 0.4(11) . . . . ?
C17 C14 C15 C16 -179.4(6) . . . . ?
C14 C15 C16 C11 -0.2(12) . . . . ?
C12 C11 C16 C15 1.1(12) . . . . ?
N4 C11 C16 C15 -178.4(7) . . . . ?
N5 C18 C19 C20 -179.9(7) . . . . ?
C23 C18 C19 C20 -1.3(11) . . . . ?
C18 C19 C20 C21 -1.9(11) . . . . ?
C19 C20 C21 C22 5.9(10) . . . . ?
C19 C20 C21 C24 -176.5(6) . . . . ?
C20 C21 C22 C23 -6.8(10) . . . . ?
C24 C21 C22 C23 175.7(6) . . . . ?
N5 C18 C23 C22 179.0(6) . . . . ?
C19 C18 C23 C22 0.4(11) . . . . ?
C21 C22 C23 C18 3.9(11) . . . . ?
N6 C8 N1 C9 -173.0(7) . . . . ?
N3 C8 N1 C9 1.6(12) . . . . ?
N2 C9 N1 C8 -1.7(13) . . . . ?
N4 C9 N1 C8 179.5(7) . . . . ?
N1 C9 N2 C10 0.4(13) . . . . ?
N4 C9 N2 C10 179.0(7) . . . . ?
N3 C10 N2 C9 1.3(13) . . . . ?
N5 C10 N2 C9 179.3(7) . . . . ?
N1 C8 N3 C10 -0.2(12) . . . . ?
N6 C8 N3 C10 174.6(7) . . . . ?
N2 C10 N3 C8 -1.4(12) . . . . ?
N5 C10 N3 C8 -179.4(7) . . . . ?
N2 C9 N4 C11 3.7(14) . . . . ?
N1 C9 N4 C11 -177.5(8) . . . . ?
C12 C11 N4 C9 169.2(8) . . . . ?
C16 C11 N4 C9 -11.4(14) . . . . ?
C23 C18 N5 C10 162.5(8) . . . . ?
C19 C18 N5 C10 -19.0(13) . . . . ?
N2 C10 N5 C18 178.9(7) . . . . ?
N3 C10 N5 C18 -2.8(13) . . . . ?
N1 C8 N6 C5 -9.8(13) . . . . ?
N3 C8 N6 C5 175.0(7) . . . . ?
C6 C5 N6 C8 -22.8(13) . . . . ?
C4 C5 N6 C8 152.9(8) . . . . ?
O2 C1 O1 Fe2 13.8(8) . . . . ?
C2 C1 O1 Fe2 -166.5(3) . . . . ?
O1 C1 O2 Fe1 8.1(8) . . . . ?
C2 C1 O2 Fe1 -171.6(3) . . . . ?
C15 C14 C17 O4 0.8(9) . . . . ?
C13 C14 C17 O4 -179.0(6) . . . . ?
C15 C14 C17 O3 -178.7(6) . . . . ?
C13 C14 C17 O3 1.5(9) . . . . ?
O4 C17 O3 Fe1 10.9(9) . . . 5_656 ?
C14 C17 O3 Fe1 -169.7(4) . . . 5_656 ?
O3 C17 O4 Fe2 11.8(8) . . . 3_655 ?
C14 C17 O4 Fe2 -167.6(4) . . . 3_655 ?
C22 C21 C24 O5 2.4(9) . . . . ?
C20 C21 C24 O5 -175.1(6) . . . . ?
C22 C21 C24 O6 -177.5(6) . . . . ?
C20 C21 C24 O6 5.0(8) . . . . ?
O6 C24 O5 Fe1 16.3(7) . . . 3 ?
C21 C24 O5 Fe1 -163.6(4) . . . 3 ?
O5 C24 O6 Fe1 8.9(9) . . . 5_556 ?
C21 C24 O6 Fe1 -171.1(4) . . . 5_556 ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.036




