# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_hy
_database_code_depnum_ccdc_archive 'CCDC 2281558'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_hy                  
;
PROBLEM: Check Calcd Resid. Dens.  2.72Ang From C15             4.59 eA-3
RESPONSE: The presence of iron leads to X-ray fluorescence and micro-absorption effects.
;
# Added during the CSD deposition process: Friday 14 July 2023 02:32 AM
# end Validation Reply Form

_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H90 Fe6 In13 N12 O42'
_chemical_formula_sum            'C96 H90 Fe6 In13 N12 O42'
_chemical_formula_weight         3911.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         InFeCNHO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1167 3.9932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.80870(10)
_cell_length_b                   19.80870(10)
_cell_length_c                   28.7268(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9761.79(12)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    16343
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.4050
_cell_measurement_theta_min      2.6030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5637
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21620
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.242
_diffrn_reflns_theta_min         2.608
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00  84.00   0.50    0.59    --   71.86  38.00 150.00   54
  2  ω     79.00 145.00   0.50    0.59    --   71.86 125.00 150.00  132
  3  ω     82.00 145.00   0.50    0.59    --   71.86 121.00  60.00  126
  4  ω     48.00 145.00   0.50    0.59    --   71.86  77.00 -30.00  194
  5  ω     -2.00  71.00   0.50    0.59    --   71.86 -38.00-150.00  146
  6  ω    -16.00  72.00   0.50    0.15    --   -1.56  38.00-180.00  176
  7  ω    -98.00  -2.00   0.50    0.59    --  -74.99  75.00  50.00  192
  8  ω   -148.00 -84.00   0.50    0.59    --  -74.99 -94.00 -52.00  128
  9  ω   -148.00 -88.00   0.50    0.59    --  -74.99 -99.00 -90.00  120
 10  ω    -74.00  15.00   0.50    0.15    --   -1.56 -57.00-150.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0656534000
_diffrn_orient_matrix_UB_12      -0.0029272000
_diffrn_orient_matrix_UB_13      0.0145663000
_diffrn_orient_matrix_UB_21      -0.0409275000
_diffrn_orient_matrix_UB_22      -0.0556374000
_diffrn_orient_matrix_UB_23      -0.0314372000
_diffrn_orient_matrix_UB_31      -0.0106198000
_diffrn_orient_matrix_UB_32      -0.0546569000
_diffrn_orient_matrix_UB_33      0.0312003000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4423
_reflns_number_total             4856
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.376
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.308
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4856
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.113
_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)+(0.1067P)²+393.0479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.1921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 N1, C14, C15, N2, C13
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 N1, C14, C15, N2, C13
 with sigma for 1-2 distances of 55 and sigma for 1-3 distances of 55
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), N2(H2A), C4(H4), C8(H8), C7(H7), C3(H3), C9(H9), C15(H15),
 C5(H5), C14(H14), C13(H13)
4.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_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
In1 In 0.000000 0.000000 0.500000 0.0148(3) Uani 1 6 d S T P . .
In2 In 0.19346(3) 0.10490(3) 0.49960(2) 0.01733(18) Uani 1 1 d . . . . .
In3 In 0.11508(3) 0.00436(3) 0.38821(2) 0.01853(18) Uani 1 1 d . . . . .
Fe1 Fe 0.35262(8) 0.37958(8) 0.61667(5) 0.0295(3) Uani 1 1 d . . . . .
O3 O 0.2822(3) 0.2020(4) 0.5378(2) 0.0247(12) Uani 1 1 d . . . . .
O6 O 0.0041(3) -0.0946(3) 0.3825(2) 0.0218(12) Uani 1 1 d . . . . .
O5 O 0.1007(3) 0.0055(3) 0.46336(19) 0.0164(11) Uani 1 1 d . . . . .
O2 O 0.1437(3) 0.2383(3) 0.6074(2) 0.0240(12) Uani 1 1 d . . . . .
O1 O 0.1777(3) 0.2926(3) 0.5368(2) 0.0245(12) Uani 1 1 d . . . . .
O4 O 0.2367(3) 0.1614(3) 0.6102(2) 0.0241(12) Uani 1 1 d . . . . .
O7 O 0.1884(3) 0.0109(3) 0.54076(19) 0.0198(11) Uani 1 1 d . . . . .
C11 C 0.1854(5) 0.2935(5) 0.5803(3) 0.0228(16) Uani 1 1 d . . . . .
C1 C 0.2471(5) 0.3673(5) 0.6019(3) 0.0289(18) Uani 1 1 d . . . . .
N1 N 0.1261(4) 0.0006(4) 0.3122(2) 0.0261(15) Uani 1 1 d . . . . .
C2 C 0.3067(6) 0.4324(6) 0.5770(4) 0.040(2) Uani 1 1 d . . . . .
H2 H 0.311034 0.438782 0.544154 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4102(5) 0.3440(6) 0.5730(4) 0.035(2) Uani 1 1 d . . . . .
H10 H 0.411769 0.347550 0.540013 0.042 Uiso 1 1 calc R U . . .
N2 N 0.1287(6) -0.0433(7) 0.2409(4) 0.066(3) Uani 1 1 d . . . . .
H2A H 0.131637 -0.070662 0.217603 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3318(7) 0.4543(7) 0.6555(5) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.356131 0.478261 0.684060 0.059 Uiso 1 1 calc R U . . .
C8 C 0.4404(6) 0.3738(6) 0.6505(4) 0.040(2) Uani 1 1 d . . . . .
H8 H 0.466307 0.400747 0.678069 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3723(5) 0.2989(6) 0.6485(3) 0.0316(19) Uani 1 1 d . . . . .
H7 H 0.344038 0.267338 0.674274 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3544(5) 0.2799(5) 0.6004(3) 0.0277(18) Uani 1 1 d . . . . .
C3 C 0.3582(7) 0.4858(6) 0.6108(5) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.402983 0.534765 0.604249 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2607(5) 0.0159(6) 0.5551(3) 0.0314(19) Uani 1 1 d . . . . .
H16A H 0.292811 0.022621 0.527594 0.047 Uiso 1 1 calc R U . . .
H16B H 0.249502 -0.032079 0.571359 0.047 Uiso 1 1 calc R U . . .
H16C H 0.288877 0.060541 0.575983 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4628(6) 0.4012(6) 0.6045(4) 0.041(2) Uani 1 1 d . . . . .
H9 H 0.506137 0.450144 0.596096 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1188(6) 0.0220(6) 0.2379(3) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.113770 0.045067 0.210092 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2623(6) 0.3799(6) 0.6507(4) 0.036(2) Uani 1 1 d . . . . .
H5 H 0.232298 0.345790 0.675119 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1176(5) 0.0457(5) 0.2811(3) 0.037(2) Uani 1 1 d . . . . .
H14 H 0.111587 0.089061 0.288793 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2862(5) 0.2099(5) 0.5819(3) 0.0244(17) Uani 1 1 d . . . . .
C13 C 0.1330(5) -0.0556(6) 0.2873(4) 0.038(2) Uani 1 1 d . . . . .
H13 H 0.139580 -0.096011 0.300335 0.046 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
In1 In2 3.3227(5) 10_556 ?
In1 In2 3.3227(5) . ?
In1 In2 3.3227(5) 2 ?
In1 In2 3.3227(5) 3 ?
In1 In2 3.3227(5) 11_556 ?
In1 In2 3.3227(5) 12_556 ?
In1 O5 2.209(5) 11_556 ?
In1 O5 2.209(5) . ?
In1 O5 2.209(5) 10_556 ?
In1 O5 2.209(5) 2 ?
In1 O5 2.209(5) 12_556 ?
In1 O5 2.209(5) 3 ?
In2 In2 3.3227(5) 12_556 ?
In2 In2 3.3228(5) 11_556 ?
In2 O3 2.148(6) . ?
In2 O5 2.172(5) . ?
In2 O5 2.183(5) 12_556 ?
In2 O1 2.144(6) 11_556 ?
In2 O7 2.165(6) . ?
In2 O7 2.169(5) 12_556 ?
In3 O6 2.107(5) 2 ?
In3 O6 2.097(5) . ?
In3 O5 2.179(5) . ?
In3 O2 2.192(6) 11_556 ?
In3 O4 2.187(6) 11_556 ?
In3 N1 2.201(7) . ?
Fe1 C1 2.025(9) . ?
Fe1 C2 2.043(11) . ?
Fe1 C10 2.043(10) . ?
Fe1 C4 2.052(11) . ?
Fe1 C8 2.044(11) . ?
Fe1 C7 2.042(10) . ?
Fe1 C6 2.047(9) . ?
Fe1 C3 2.059(12) . ?
Fe1 C9 2.033(11) . ?
Fe1 C5 2.041(10) . ?
O3 C12 1.275(11) . ?
O2 C11 1.257(10) . ?
O1 C11 1.259(11) . ?
O4 C12 1.266(11) . ?
O7 C16 1.446(10) . ?
C11 C1 1.493(11) . ?
C1 C2 1.432(14) . ?
C1 C5 1.428(13) . ?
N1 C14 1.330(12) . ?
N1 C13 1.387(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.421(15) . ?
C10 H10 0.9500 . ?
C10 C6 1.432(13) . ?
C10 C9 1.417(14) . ?
N2 H2A 0.8800 . ?
N2 C15 1.406(16) . ?
N2 C13 1.365(15) . ?
C4 H4 0.9500 . ?
C4 C3 1.410(19) . ?
C4 C5 1.434(15) . ?
C8 H8 0.9500 . ?
C8 C7 1.422(14) . ?
C8 C9 1.413(16) . ?
C7 H7 0.9500 . ?
C7 C6 1.430(13) . ?
C6 C12 1.468(12) . ?
C3 H3 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C9 H9 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.332(13) . ?
C5 H5 0.9500 . ?
C14 H14 0.9500 . ?
C13 H13 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
In2 In1 In2 120.0 10_556 12_556 ?
In2 In1 In2 120.0 3 2 ?
In2 In1 In2 120.0 3 . ?
In2 In1 In2 60.0 10_556 3 ?
In2 In1 In2 180.0 10_556 . ?
In2 In1 In2 180.0 12_556 3 ?
In2 In1 In2 60.0 12_556 2 ?
In2 In1 In2 120.0 10_556 11_556 ?
In2 In1 In2 180.0 11_556 2 ?
In2 In1 In2 120.0 12_556 11_556 ?
In2 In1 In2 60.0 12_556 . ?
In2 In1 In2 60.0 3 11_556 ?
In2 In1 In2 120.0 2 . ?
In2 In1 In2 60.0 10_556 2 ?
In2 In1 In2 60.0 11_556 . ?
O5 In1 In2 89.90(13) 11_556 10_556 ?
O5 In1 In2 139.45(14) 3 . ?
O5 In1 In2 40.27(13) 2 2 ?
O5 In1 In2 90.10(13) 2 10_556 ?
O5 In1 In2 89.91(13) 12_556 11_556 ?
O5 In1 In2 139.45(14) 12_556 10_556 ?
O5 In1 In2 40.55(14) 10_556 2 ?
O5 In1 In2 40.55(14) 3 10_556 ?
O5 In1 In2 40.27(13) 11_556 11_556 ?
O5 In1 In2 139.73(13) . 10_556 ?
O5 In1 In2 139.45(14) 10_556 11_556 ?
O5 In1 In2 40.27(13) 10_556 10_556 ?
O5 In1 In2 89.91(13) 3 2 ?
O5 In1 In2 139.45(14) 11_556 12_556 ?
O5 In1 In2 89.90(13) 2 . ?
O5 In1 In2 40.55(14) 2 12_556 ?
O5 In1 In2 139.73(13) 10_556 . ?
O5 In1 In2 40.27(13) 12_556 12_556 ?
O5 In1 In2 139.73(13) 2 11_556 ?
O5 In1 In2 139.73(13) 3 12_556 ?
O5 In1 In2 40.55(14) . 11_556 ?
O5 In1 In2 90.10(13) . 12_556 ?
O5 In1 In2 139.73(13) 11_556 2 ?
O5 In1 In2 89.90(13) 10_556 12_556 ?
O5 In1 In2 90.09(13) 12_556 2 ?
O5 In1 In2 40.55(14) 11_556 3 ?
O5 In1 In2 139.45(14) . 2 ?
O5 In1 In2 139.45(14) 2 3 ?
O5 In1 In2 90.10(13) 11_556 . ?
O5 In1 In2 139.73(13) 12_556 3 ?
O5 In1 In2 40.55(14) 12_556 . ?
O5 In1 In2 40.27(13) 3 3 ?
O5 In1 In2 40.27(13) . . ?
O5 In1 In2 89.90(13) . 3 ?
O5 In1 In2 90.10(13) 10_556 3 ?
O5 In1 In2 90.09(13) 3 11_556 ?
O5 In1 O5 80.82(18) 11_556 . ?
O5 In1 O5 99.18(18) 11_556 12_556 ?
O5 In1 O5 99.18(18) 12_556 10_556 ?
O5 In1 O5 99.18(18) 2 . ?
O5 In1 O5 99.18(18) 11_556 10_556 ?
O5 In1 O5 80.82(18) 12_556 . ?
O5 In1 O5 180.0(2) 11_556 2 ?
O5 In1 O5 99.18(18) 3 . ?
O5 In1 O5 80.82(18) 11_556 3 ?
O5 In1 O5 180.0 . 10_556 ?
O5 In1 O5 80.82(18) 2 10_556 ?
O5 In1 O5 80.82(18) 2 12_556 ?
O5 In1 O5 99.18(18) 2 3 ?
O5 In1 O5 80.82(18) 3 10_556 ?
O5 In1 O5 180.0(3) 12_556 3 ?
In1 In2 In2 60.0 . 11_556 ?
In1 In2 In2 60.0 . 12_556 ?
In2 In2 In2 119.995(1) 12_556 11_556 ?
O3 In2 In1 136.91(16) . . ?
O3 In2 In2 88.41(17) . 12_556 ?
O3 In2 In2 138.83(16) . 11_556 ?
O3 In2 O5 95.8(2) . 12_556 ?
O3 In2 O5 177.7(2) . . ?
O3 In2 O7 87.5(2) . 12_556 ?
O3 In2 O7 99.0(2) . . ?
O5 In2 In1 41.14(14) 12_556 . ?
O5 In2 In1 41.10(14) . . ?
O5 In2 In2 40.16(13) 12_556 12_556 ?
O5 In2 In2 90.35(13) 12_556 11_556 ?
O5 In2 In2 40.40(14) . 11_556 ?
O5 In2 In2 90.74(14) . 12_556 ?
O5 In2 O5 82.2(3) . 12_556 ?
O1 In2 In1 140.89(17) 11_556 . ?
O1 In2 In2 92.33(17) 11_556 11_556 ?
O1 In2 In2 137.75(17) 11_556 12_556 ?
O1 In2 O3 82.2(2) 11_556 . ?
O1 In2 O5 177.3(2) 11_556 12_556 ?
O1 In2 O5 99.8(2) 11_556 . ?
O1 In2 O7 89.5(2) 11_556 . ?
O1 In2 O7 98.4(2) 11_556 12_556 ?
O7 In2 In1 85.26(14) . . ?
O7 In2 In1 85.20(15) 12_556 . ?
O7 In2 In2 39.99(14) . 11_556 ?
O7 In2 In2 132.69(15) . 12_556 ?
O7 In2 In2 39.89(15) 12_556 12_556 ?
O7 In2 In2 133.55(15) 12_556 11_556 ?
O7 In2 O5 80.1(2) . . ?
O7 In2 O5 79.8(2) 12_556 12_556 ?
O7 In2 O5 92.5(2) . 12_556 ?
O7 In2 O5 93.2(2) 12_556 . ?
O7 In2 O7 170.4(3) . 12_556 ?
O6 In3 O6 104.3(3) . 2 ?
O6 In3 O5 90.4(2) . . ?
O6 In3 O5 89.1(2) 2 . ?
O6 In3 O2 170.6(2) . 11_556 ?
O6 In3 O2 84.9(2) 2 11_556 ?
O6 In3 O4 87.1(2) . 11_556 ?
O6 In3 O4 167.8(2) 2 11_556 ?
O6 In3 N1 88.0(2) . . ?
O6 In3 N1 91.0(3) 2 . ?
O5 In3 O2 91.8(2) . 11_556 ?
O5 In3 O4 95.3(2) . 11_556 ?
O5 In3 N1 178.4(2) . . ?
O2 In3 N1 89.8(2) 11_556 . ?
O4 In3 O2 83.6(2) 11_556 11_556 ?
O4 In3 N1 84.9(3) 11_556 . ?
C1 Fe1 C2 41.2(4) . . ?
C1 Fe1 C10 123.5(4) . . ?
C1 Fe1 C4 68.5(4) . . ?
C1 Fe1 C8 161.5(4) . . ?
C1 Fe1 C7 126.1(4) . . ?
C1 Fe1 C6 110.5(3) . . ?
C1 Fe1 C3 68.3(4) . . ?
C1 Fe1 C9 157.6(4) . . ?
C1 Fe1 C5 41.1(4) . . ?
C2 Fe1 C4 68.4(5) . . ?
C2 Fe1 C8 154.6(4) . . ?
C2 Fe1 C6 126.4(4) . . ?
C2 Fe1 C3 40.5(4) . . ?
C10 Fe1 C2 107.6(5) . . ?
C10 Fe1 C4 158.4(5) . . ?
C10 Fe1 C8 68.6(4) . . ?
C10 Fe1 C6 41.0(4) . . ?
C10 Fe1 C3 123.3(5) . . ?
C4 Fe1 C3 40.1(5) . . ?
C8 Fe1 C4 105.4(5) . . ?
C8 Fe1 C6 68.2(4) . . ?
C8 Fe1 C3 119.0(4) . . ?
C7 Fe1 C2 163.6(4) . . ?
C7 Fe1 C10 69.3(4) . . ?
C7 Fe1 C4 120.5(5) . . ?
C7 Fe1 C8 40.7(4) . . ?
C7 Fe1 C6 40.9(4) . . ?
C7 Fe1 C3 154.7(4) . . ?
C6 Fe1 C4 157.9(5) . . ?
C6 Fe1 C3 161.7(5) . . ?
C9 Fe1 C2 120.2(5) . . ?
C9 Fe1 C10 40.7(4) . . ?
C9 Fe1 C4 121.5(4) . . ?
C9 Fe1 C8 40.6(5) . . ?
C9 Fe1 C7 68.7(4) . . ?
C9 Fe1 C6 68.3(4) . . ?
C9 Fe1 C3 105.5(5) . . ?
C9 Fe1 C5 158.7(4) . . ?
C5 Fe1 C2 69.5(5) . . ?
C5 Fe1 C10 159.4(4) . . ?
C5 Fe1 C4 41.0(4) . . ?
C5 Fe1 C8 123.0(4) . . ?
C5 Fe1 C7 107.4(4) . . ?
C5 Fe1 C6 123.4(4) . . ?
C5 Fe1 C3 68.6(5) . . ?
C12 O3 In2 126.2(5) . . ?
In3 O6 In3 134.4(3) . 3 ?
In2 O5 In1 98.3(2) 11_556 . ?
In2 O5 In1 98.6(2) . . ?
In2 O5 In2 99.4(2) . 11_556 ?
In2 O5 In3 115.4(2) . . ?
In3 O5 In1 126.2(2) . . ?
In3 O5 In2 114.4(2) . 11_556 ?
C11 O2 In3 134.8(5) . 12_556 ?
C11 O1 In2 122.4(5) . 12_556 ?
C12 O4 In3 128.3(5) . 12_556 ?
In2 O7 In2 100.1(2) . 11_556 ?
C16 O7 In2 118.6(5) . . ?
C16 O7 In2 119.6(5) . 11_556 ?
O2 C11 O1 125.4(8) . . ?
O2 C11 C1 117.0(8) . . ?
O1 C11 C1 117.5(8) . . ?
C11 C1 Fe1 119.6(6) . . ?
C2 C1 Fe1 70.1(6) . . ?
C2 C1 C11 125.2(9) . . ?
C5 C1 Fe1 70.0(5) . . ?
C5 C1 C11 125.3(9) . . ?
C5 C1 C2 109.0(9) . . ?
C14 N1 In3 126.5(6) . . ?
C14 N1 C13 106.9(8) . . ?
C13 N1 In3 126.2(7) . . ?
Fe1 C2 H2 126.0 . . ?
C1 C2 Fe1 68.7(6) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 Fe1 70.3(7) . . ?
C3 C2 C1 106.9(10) . . ?
C3 C2 H2 126.5 . . ?
Fe1 C10 H10 126.1 . . ?
C6 C10 Fe1 69.7(5) . . ?
C6 C10 H10 126.5 . . ?
C9 C10 Fe1 69.3(6) . . ?
C9 C10 H10 126.5 . . ?
C9 C10 C6 107.0(9) . . ?
C15 N2 H2A 127.1 . . ?
C13 N2 H2A 127.1 . . ?
C13 N2 C15 105.8(9) . . ?
Fe1 C4 H4 126.6 . . ?
C3 C4 Fe1 70.2(7) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.6(10) . . ?
C5 C4 Fe1 69.1(6) . . ?
C5 C4 H4 125.7 . . ?
Fe1 C8 H8 126.9 . . ?
C7 C8 Fe1 69.5(6) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 Fe1 69.3(6) . . ?
C9 C8 H8 125.8 . . ?
C9 C8 C7 108.4(9) . . ?
Fe1 C7 H7 125.7 . . ?
C8 C7 Fe1 69.7(6) . . ?
C8 C7 H7 126.4 . . ?
C8 C7 C6 107.1(9) . . ?
C6 C7 Fe1 69.7(6) . . ?
C6 C7 H7 126.4 . . ?
C10 C6 Fe1 69.4(6) . . ?
C10 C6 C12 125.3(8) . . ?
C7 C6 Fe1 69.3(5) . . ?
C7 C6 C10 108.5(8) . . ?
C7 C6 C12 126.0(9) . . ?
C12 C6 Fe1 122.8(6) . . ?
Fe1 C3 H3 127.2 . . ?
C2 C3 Fe1 69.1(6) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 Fe1 69.7(7) . . ?
C4 C3 C2 108.9(10) . . ?
C4 C3 H3 125.6 . . ?
O7 C16 H16A 109.5 . . ?
O7 C16 H16B 109.5 . . ?
O7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Fe1 C9 H9 125.9 . . ?
C10 C9 Fe1 70.1(6) . . ?
C10 C9 H9 125.5 . . ?
C8 C9 Fe1 70.1(6) . . ?
C8 C9 C10 109.0(9) . . ?
C8 C9 H9 125.5 . . ?
N2 C15 H15 126.2 . . ?
C14 C15 N2 107.7(9) . . ?
C14 C15 H15 126.2 . . ?
Fe1 C5 H5 126.1 . . ?
C1 C5 Fe1 68.9(6) . . ?
C1 C5 C4 106.6(10) . . ?
C1 C5 H5 126.7 . . ?
C4 C5 Fe1 69.9(6) . . ?
C4 C5 H5 126.7 . . ?
N1 C14 C15 110.9(9) . . ?
N1 C14 H14 124.5 . . ?
C15 C14 H14 124.5 . . ?
O3 C12 C6 116.5(8) . . ?
O4 C12 O3 124.7(8) . . ?
O4 C12 C6 118.8(8) . . ?
N1 C13 H13 125.7 . . ?
N2 C13 N1 108.7(10) . . ?
N2 C13 H13 125.7 . . ?

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
In2 O3 C12 O4 -1.3(12) . . . . ?
In2 O3 C12 C6 177.4(5) . . . . ?
In2 O1 C11 O2 0.3(11) 12_556 . . . ?
In2 O1 C11 C1 -176.9(5) 12_556 . . . ?
In3 O2 C11 O1 54.8(12) 12_556 . . . ?
In3 O2 C11 C1 -127.9(7) 12_556 . . . ?
In3 O4 C12 O3 -54.9(11) 12_556 . . . ?
In3 O4 C12 C6 126.4(7) 12_556 . . . ?
In3 N1 C14 C15 -172.5(6) . . . . ?
In3 N1 C13 N2 172.6(6) . . . . ?
Fe1 C1 C2 C3 -60.2(8) . . . . ?
Fe1 C1 C5 C4 60.0(7) . . . . ?
Fe1 C2 C3 C4 -58.5(9) . . . . ?
Fe1 C10 C6 C7 -58.4(7) . . . . ?
Fe1 C10 C6 C12 116.3(9) . . . . ?
Fe1 C10 C9 C8 59.5(8) . . . . ?
Fe1 C4 C3 C2 58.2(9) . . . . ?
Fe1 C4 C5 C1 -59.4(7) . . . . ?
Fe1 C8 C7 C6 60.0(7) . . . . ?
Fe1 C8 C9 C10 -59.5(8) . . . . ?
Fe1 C7 C6 C10 58.4(7) . . . . ?
Fe1 C7 C6 C12 -116.2(9) . . . . ?
Fe1 C6 C12 O3 95.7(9) . . . . ?
Fe1 C6 C12 O4 -85.5(9) . . . . ?
O2 C11 C1 Fe1 85.6(9) . . . . ?
O2 C11 C1 C2 171.1(9) . . . . ?
O2 C11 C1 C5 0.1(13) . . . . ?
O1 C11 C1 Fe1 -96.8(9) . . . . ?
O1 C11 C1 C2 -11.3(13) . . . . ?
O1 C11 C1 C5 177.6(9) . . . . ?
C11 C1 C2 Fe1 -112.8(9) . . . . ?
C11 C1 C2 C3 -173.1(9) . . . . ?
C11 C1 C5 Fe1 112.8(9) . . . . ?
C11 C1 C5 C4 172.8(9) . . . . ?
C1 C2 C3 Fe1 59.2(7) . . . . ?
C1 C2 C3 C4 0.7(14) . . . . ?
C2 C1 C5 Fe1 -59.4(7) . . . . ?
C2 C1 C5 C4 0.6(12) . . . . ?
C10 C6 C12 O3 9.0(13) . . . . ?
C10 C6 C12 O4 -172.3(9) . . . . ?
N2 C15 C14 N1 0.0(3) . . . . ?
C8 C7 C6 Fe1 -60.0(7) . . . . ?
C8 C7 C6 C10 -1.5(11) . . . . ?
C8 C7 C6 C12 -176.2(9) . . . . ?
C7 C8 C9 Fe1 58.7(7) . . . . ?
C7 C8 C9 C10 -0.8(13) . . . . ?
C7 C6 C12 O3 -177.2(9) . . . . ?
C7 C6 C12 O4 1.5(14) . . . . ?
C6 C10 C9 Fe1 -59.7(7) . . . . ?
C6 C10 C9 C8 -0.2(12) . . . . ?
C3 C4 C5 Fe1 59.2(9) . . . . ?
C3 C4 C5 C1 -0.1(13) . . . . ?
C9 C10 C6 Fe1 59.5(7) . . . . ?
C9 C10 C6 C7 1.1(12) . . . . ?
C9 C10 C6 C12 175.8(9) . . . . ?
C9 C8 C7 Fe1 -58.6(8) . . . . ?
C9 C8 C7 C6 1.4(12) . . . . ?
C15 N2 C13 N1 -0.2(6) . . . . ?
C5 C1 C2 Fe1 59.4(7) . . . . ?
C5 C1 C2 C3 -0.8(12) . . . . ?
C5 C4 C3 Fe1 -58.5(8) . . . . ?
C5 C4 C3 C2 -0.4(14) . . . . ?
C14 N1 C13 N2 0.1(5) . . . . ?
C13 N1 C14 C15 -0.1(3) . . . . ?
C13 N2 C15 C14 0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.680
_oxdiff_exptl_absorpt_empirical_full_min 0.509

# SQUEEZE RESULTS (Version =  41016)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.085 -0.023 -0.002 2145 1019 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

####################################################################### 
# 
# 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_4-9-26_auto
_database_code_depnum_ccdc_archive 'CCDC 2281559'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_4-9-26_auto         
;
PROBLEM: Check Calcd Resid. Dens.  0.82Ang From In4             5.69 eA-3
RESPONSE: The presence of iron leads to X-ray fluorescence and micro-absorption effects.
;
# Added during the CSD deposition process: Friday 14 July 2023 02:32 AM
# end Validation Reply Form

_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H56 Cl2 Fe4 In13 N8 O38'
_chemical_formula_sum            'C68 H56 Cl2 Fe4 In13 N8 O38'
_chemical_formula_weight         3380.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In Fe C N H O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1337 3.9104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.6313(8)
_cell_length_b                   22.9290(6)
_cell_length_c                   13.3713(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.854(3)
_cell_angle_gamma                90
_cell_volume                     5987.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12901
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      60.2820
_cell_measurement_theta_min      2.5870
_shelx_estimated_absorpt_T_max   0.293
_shelx_estimated_absorpt_T_min   0.139
_exptl_absorpt_coefficient_mu    16.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3198
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24481
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.476
_diffrn_reflns_theta_min         2.584
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  67.00   0.50    0.12    --   -1.25  57.00 -60.00  162
  2  ω     23.00  48.00   0.50    0.12    --   -1.25  72.00 -28.00   50
  3  ω     94.00 130.00   0.50    0.50    --   72.28  72.00 -28.00   72
  4  ω     -1.00  93.00   0.50    0.50    --   72.28 -72.00-158.00  188
  5  ω    -71.00 -28.00   0.50    0.50    --  -74.78  72.00 -28.00   86
  6  ω    -90.00  -2.00   0.50    0.50    --  -74.78  57.00  60.00  176
  7  ω    -76.00 -50.00   0.50    0.50    --  -74.78  57.00 150.00   52
  8  ω    -34.00  -5.00   0.50    0.50    --  -74.78  57.00 150.00   58
  9  ω   -102.00 -77.00   0.50    0.50    --  -74.78 -38.00  30.00   50
 10  ω   -125.00-100.00   0.50    0.50    --  -74.78 -72.00-158.00   50
 11  ω    -73.00  -9.00   0.50    0.12    --   -1.25 -72.00-158.00  128
 12  ω   -147.00-107.00   0.50    0.50    --  -74.78 -38.00  30.00   80
 13  ω   -137.00 -88.00   0.50    0.50    --  -74.78 -99.00 -30.00   98
 14  ω   -147.00 -88.00   0.50    0.50    --  -74.78 -99.00 -90.00  118
 15  ω   -128.00 -79.00   0.50    0.50    --  -74.78-125.00 150.00   98
 16  ω   -147.00 -90.00   0.50    0.50    --  -74.78 -99.00 120.00  114
 17  ω   -147.00-118.00   0.50    0.50    --  -74.78 -99.00 150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0627717000
_diffrn_orient_matrix_UB_12      -0.0028357000
_diffrn_orient_matrix_UB_13      -0.0308284000
_diffrn_orient_matrix_UB_21      0.0142163000
_diffrn_orient_matrix_UB_22      -0.0466946000
_diffrn_orient_matrix_UB_23      0.0587087000
_diffrn_orient_matrix_UB_31      -0.0237236000
_diffrn_orient_matrix_UB_32      -0.0350037000
_diffrn_orient_matrix_UB_33      -0.0756513000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5921
_reflns_number_total             6860
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         5.581
_refine_diff_density_min         -2.941
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6860
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.052
_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)+(0.0770P)²+52.6835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1356
_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
 O9-C17
 1.45 with sigma of 0.02
 C17-O9
 1.45 with sigma of 0.002
3. Restrained planarity
 C17, O9, In5, O8
 with sigma of 0.1
4. Rigid bond restraints
 O9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O9: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
O9 \\sim C17: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(O9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O9) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
6. Rigid body (RIGU) restrains
 O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: C17(0.5)
8.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C15(H15), C13(H13), C11(H11), C10(H10), C5(H5), C9(H9), C14(H14),
 C2(H2), C3(H3), C4(H4)
8.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_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
In1 In 0.5000 0.5000 0.5000 0.02868(17) Uani 1 4 d S T P . .
In2 In 0.5000 0.35500(2) 0.5000 0.03136(14) Uani 1 2 d S T P . .
In3 In 0.50885(2) 0.42729(2) 0.71622(3) 0.03116(12) Uani 1 1 d . . . . .
In4 In 0.66905(3) 0.5000 0.68730(4) 0.03477(15) Uani 1 2 d S T P . .
In5 In 0.65945(2) 0.41567(2) 0.42845(3) 0.03628(12) Uani 1 1 d . . . . .
Fe1 Fe 0.33861(6) 0.22800(4) 0.76718(7) 0.0470(3) Uani 1 1 d . . . . .
O11 O 0.4531(3) 0.5000 0.7724(4) 0.0336(12) Uani 1 2 d S T P . .
O6 O 0.5505(2) 0.42620(15) 0.4294(3) 0.0294(8) Uani 1 1 d . . . . .
O5 O 0.5588(3) 0.5000 0.6483(4) 0.0291(11) Uani 1 2 d S T P . .
O7 O 0.5656(2) 0.36162(15) 0.6373(3) 0.0325(9) Uani 1 1 d . . . . .
O1AA O 0.3504(2) 0.38823(18) 0.7290(3) 0.0416(10) Uani 1 1 d . . . . .
O0AA O 0.4551(2) 0.35991(17) 0.7904(3) 0.0391(10) Uani 1 1 d . . . . .
O4 O 0.3424(3) 0.32175(17) 0.5429(3) 0.0425(10) Uani 1 1 d . . . . .
O3 O 0.4478(3) 0.28576(17) 0.5686(3) 0.0396(10) Uani 1 1 d . . . . .
O8 O 0.6741(2) 0.42982(17) 0.5836(3) 0.0394(10) Uani 1 1 d . . . . .
O10 O 0.6684(4) 0.5000 0.3698(5) 0.0410(14) Uani 1 2 d S T P . .
N1 N 0.5910(3) 0.4213(2) 0.8378(4) 0.0337(10) Uani 1 1 d . . . . .
N2 N 0.6549(3) 0.4350(2) 0.8110(4) 0.0401(12) Uani 1 1 d . . . . .
O9 O 0.7714(3) 0.4026(3) 0.4219(5) 0.0739(17) Uani 1 1 d D U . . .
C6 C 0.3909(4) 0.3548(2) 0.7794(4) 0.0390(14) Uani 1 1 d . . . . .
C1 C 0.3602(4) 0.3065(3) 0.8323(5) 0.0429(15) Uani 1 1 d . . . . .
C12 C 0.3852(4) 0.2831(2) 0.5747(4) 0.0391(14) Uani 1 1 d . . . . .
C7 C 0.3593(4) 0.2301(2) 0.6223(5) 0.0406(14) Uani 1 1 d . . . . .
C8 C 0.2904(4) 0.2152(3) 0.6278(5) 0.0472(16) Uani 1 1 d . . . . .
H8 H 0.2516 0.2362 0.5987 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6991(4) 0.4134(3) 0.8824(5) 0.0490(16) Uani 1 1 d . . . . .
H15 H 0.7473 0.4183 0.8843 0.059 Uiso 1 1 calc R U . . .
C13 C 0.5993(4) 0.3895(3) 0.9212(5) 0.0468(16) Uani 1 1 d . . . . .
H13 H 0.5633 0.3732 0.9545 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5916(4) 0.3102(3) 0.6884(5) 0.0444(15) Uani 1 1 d . . . . .
H16A H 0.5548 0.2814 0.6889 0.067 Uiso 1 1 calc R U . . .
H16B H 0.6089 0.3201 0.7577 0.067 Uiso 1 1 calc R U . . .
H16C H 0.6289 0.2940 0.6536 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4009(4) 0.1882(3) 0.6757(6) 0.0527(18) Uani 1 1 d . . . . .
H11 H 0.4496 0.1879 0.6834 0.063 Uiso 1 1 calc R U . . .
C10 C 0.3578(5) 0.1465(3) 0.7159(6) 0.057(2) Uani 1 1 d . . . . .
H10 H 0.3723 0.1137 0.7560 0.068 Uiso 1 1 calc R U . . .
C5 C 0.2885(4) 0.2945(3) 0.8295(6) 0.0547(19) Uani 1 1 d . . . . .
H5 H 0.2526 0.3174 0.7965 0.066 Uiso 1 1 calc R U . . .
C9 C 0.2895(5) 0.1625(3) 0.6854(6) 0.059(2) Uani 1 1 d . . . . .
H9 H 0.2498 0.1420 0.7005 0.071 Uiso 1 1 calc R U . . .
C14 C 0.6684(4) 0.3838(4) 0.9521(5) 0.0534(18) Uani 1 1 d . . . . .
H14 H 0.6893 0.3636 1.0093 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4367(6) 0.5000 0.8738(7) 0.050(2) Uani 1 2 d S TU P . .
C2 C 0.3967(5) 0.2615(3) 0.8892(5) 0.0554(19) Uani 1 1 d . . . . .
H2 H 0.4450 0.2581 0.9031 0.066 Uiso 1 1 calc R U . . .
C3 C 0.3458(6) 0.2223(4) 0.9211(6) 0.075(3) Uani 1 1 d . . . . .
H3 H 0.3551 0.1882 0.9605 0.090 Uiso 1 1 calc R U . . .
C4 C 0.2803(6) 0.2425(4) 0.8847(6) 0.068(3) Uani 1 1 d . . . . .
H4 H 0.2381 0.2245 0.8952 0.082 Uiso 1 1 calc R U . . .
Cl1 Cl 0.79446(15) 0.5000 0.7286(2) 0.0575(6) Uani 1 2 d S T P . .
C17 C 0.8234(10) 0.4109(8) 0.5055(13) 0.102(6) Uani 0.5 1 d D U 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
In1 In1 0.0000 2_656 ?
In1 In1 0.0000 5_666 ?
In1 In1 0.0000 6_565 ?
In1 In2 3.3247(5) 5_666 ?
In1 In2 3.3247(5) 2_656 ?
In1 In3 3.3266(4) 6_565 ?
In1 O6 2.220(4) . ?
In1 O6 2.220(4) 6_565 ?
In1 O6 2.220(4) 2_656 ?
In1 O6 2.220(4) 5_666 ?
In1 O5 2.191(5) . ?
In1 O5 2.191(5) 5_666 ?
In2 In2 0.0000(9) 2_656 ?
In2 In3 3.3219(4) 2_656 ?
In2 O6 2.175(4) 2_656 ?
In2 O6 2.175(4) . ?
In2 O7 2.138(4) 2_656 ?
In2 O7 2.138(4) . ?
In2 O3 2.146(4) 2_656 ?
In2 O3 2.146(4) . ?
In3 O11 2.170(4) . ?
In3 O6 2.164(4) 2_656 ?
In3 O5 2.179(4) . ?
In3 O7 2.206(4) . ?
In3 O0AA 2.168(4) . ?
In3 N1 2.174(5) . ?
In4 O5 2.174(6) . ?
In4 O8 2.133(4) 6_565 ?
In4 O8 2.133(4) . ?
In4 N2 2.264(5) . ?
In4 N2 2.264(5) 6_565 ?
In4 Cl1 2.468(3) . ?
In5 O6 2.155(4) . ?
In5 O1AA 2.187(4) 2_656 ?
In5 O4 2.188(4) 2_656 ?
In5 O8 2.090(4) . ?
In5 O10 2.101(2) . ?
In5 O9 2.228(7) . ?
Fe1 C1 2.026(6) . ?
Fe1 C7 2.020(6) . ?
Fe1 C8 2.024(7) . ?
Fe1 C11 2.033(8) . ?
Fe1 C10 2.040(8) . ?
Fe1 C5 2.039(8) . ?
Fe1 C9 2.040(7) . ?
Fe1 C2 2.043(8) . ?
Fe1 C3 2.052(8) . ?
Fe1 C4 2.063(8) . ?
O11 In3 2.170(4) 6_565 ?
O11 C18 1.425(10) . ?
O6 In1 2.220(4) 6_565 ?
O6 In1 2.220(4) 2_656 ?
O6 In1 2.220(4) 5_666 ?
O6 In2 2.175(4) 2_656 ?
O6 In3 2.164(4) 2_656 ?
O5 In1 2.191(5) 5_666 ?
O5 In1 2.191(5) 2_656 ?
O5 In1 2.191(5) 6_565 ?
O5 In3 2.179(4) 6_565 ?
O7 In2 2.138(4) 2_656 ?
O7 C16 1.430(7) . ?
O1AA In5 2.187(4) 2_656 ?
O1AA C6 1.251(8) . ?
O0AA C6 1.260(8) . ?
O4 In5 2.188(4) 2_656 ?
O4 C12 1.265(8) . ?
O3 In2 2.146(4) 2_656 ?
O3 C12 1.240(8) . ?
O10 In5 2.101(2) 6_565 ?
N1 N2 1.376(8) . ?
N1 C13 1.327(8) . ?
N2 C15 1.319(9) . ?
O9 C17 1.448(2) . ?
C6 C1 1.476(8) . ?
C1 C5 1.430(11) . ?
C1 C2 1.432(10) . ?
C12 C7 1.486(8) . ?
C7 C8 1.404(10) . ?
C7 C11 1.407(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.435(10) . ?
C15 H15 0.9500 . ?
C15 C14 1.345(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.420(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.409(13) . ?
C5 H5 0.9500 . ?
C5 C4 1.421(11) . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.440(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(15) . ?
C4 H4 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
In1 In1 In1 0.0 2_656 5_666 ?
In1 In1 In1 0.0 2_656 6_565 ?
In1 In1 In1 0.0 5_666 6_565 ?
In1 In1 In2 0(6) 2_656 5_666 ?
In1 In1 In2 0(6) 5_666 5_666 ?
In1 In1 In2 0(10) 2_656 2_656 ?
In1 In1 In2 0(6) 6_565 5_666 ?
In1 In1 In2 0(10) 5_666 2_656 ?
In1 In1 In2 0(10) 6_565 2_656 ?
In1 In1 In3 0(10) 2_656 6_565 ?
In1 In1 In3 0(10) 6_565 6_565 ?
In1 In1 In3 0(10) 5_666 6_565 ?
In1 In1 O6 0(10) 2_656 2_656 ?
In1 In1 O6 0(10) 6_565 2_656 ?
In1 In1 O6 0(10) 5_666 2_656 ?
In1 In1 O6 0(10) 2_656 6_565 ?
In1 In1 O6 0(10) 6_565 6_565 ?
In1 In1 O6 0(10) 2_656 . ?
In1 In1 O6 0(10) 6_565 5_666 ?
In1 In1 O6 0(10) 6_565 . ?
In1 In1 O6 0(10) 5_666 . ?
In1 In1 O6 0(10) 5_666 6_565 ?
In1 In1 O6 0(10) 5_666 5_666 ?
In1 In1 O6 0(10) 2_656 5_666 ?
In1 In1 O5 0(10) 5_666 5_666 ?
In1 In1 O5 0(10) 2_656 5_666 ?
In1 In1 O5 0(10) 2_656 . ?
In1 In1 O5 0(10) 6_565 5_666 ?
In1 In1 O5 0(10) 5_666 . ?
In1 In1 O5 0(10) 6_565 . ?
In2 In1 In2 180.0 5_666 2_656 ?
In2 In1 In3 59.924(6) 5_666 6_565 ?
In2 In1 In3 120.076(6) 2_656 6_565 ?
O6 In1 In2 40.33(10) 2_656 2_656 ?
O6 In1 In2 139.67(10) 6_565 2_656 ?
O6 In1 In2 40.33(10) 6_565 5_666 ?
O6 In1 In2 40.33(10) 5_666 5_666 ?
O6 In1 In2 139.67(10) . 5_666 ?
O6 In1 In2 40.33(10) . 2_656 ?
O6 In1 In2 139.67(10) 2_656 5_666 ?
O6 In1 In2 139.67(10) 5_666 2_656 ?
O6 In1 In3 89.90(9) 2_656 6_565 ?
O6 In1 In3 90.10(9) 6_565 6_565 ?
O6 In1 In3 40.02(10) 5_666 6_565 ?
O6 In1 In3 139.98(10) . 6_565 ?
O6 In1 O6 180.00(11) 2_656 6_565 ?
O6 In1 O6 80.66(19) . 2_656 ?
O6 In1 O6 180.00(19) . 5_666 ?
O6 In1 O6 80.66(19) 6_565 5_666 ?
O6 In1 O6 99.34(19) . 6_565 ?
O6 In1 O6 99.34(19) 2_656 5_666 ?
O5 In1 In2 90.0 5_666 5_666 ?
O5 In1 In2 90.0 . 5_666 ?
O5 In1 In2 90.0 5_666 2_656 ?
O5 In1 In2 90.0 . 2_656 ?
O5 In1 In3 40.28(9) . 6_565 ?
O5 In1 In3 139.72(9) 5_666 6_565 ?
O5 In1 O6 99.70(14) . . ?
O5 In1 O6 99.70(14) . 6_565 ?
O5 In1 O6 99.70(14) 5_666 5_666 ?
O5 In1 O6 80.30(14) . 2_656 ?
O5 In1 O6 80.30(14) 5_666 . ?
O5 In1 O6 80.30(14) 5_666 6_565 ?
O5 In1 O6 99.70(14) 5_666 2_656 ?
O5 In1 O6 80.30(14) . 5_666 ?
O5 In1 O5 180.0(3) . 5_666 ?
In2 In2 In3 0(10) 2_656 2_656 ?
In2 In2 O6 0(10) 2_656 . ?
In2 In2 O6 0(10) 2_656 2_656 ?
In2 In2 O7 0(10) 2_656 2_656 ?
In2 In2 O7 0(10) 2_656 . ?
In2 In2 O3 0(10) 2_656 2_656 ?
In2 In2 O3 0(10) 2_656 . ?
O6 In2 In3 91.01(10) 2_656 2_656 ?
O6 In2 In3 39.92(11) . 2_656 ?
O6 In2 O6 82.70(19) . 2_656 ?
O7 In2 In3 133.26(10) . 2_656 ?
O7 In2 In3 40.87(10) 2_656 2_656 ?
O7 In2 O6 80.51(15) 2_656 . ?
O7 In2 O6 93.33(15) . . ?
O7 In2 O6 80.51(15) . 2_656 ?
O7 In2 O6 93.34(15) 2_656 2_656 ?
O7 In2 O7 171.85(19) . 2_656 ?
O7 In2 O3 87.60(16) . . ?
O7 In2 O3 87.60(16) 2_656 2_656 ?
O7 In2 O3 98.45(16) 2_656 . ?
O7 In2 O3 98.45(16) . 2_656 ?
O3 In2 In3 88.98(11) 2_656 2_656 ?
O3 In2 In3 139.13(12) . 2_656 ?
O3 In2 O6 178.56(17) 2_656 2_656 ?
O3 In2 O6 96.38(15) . 2_656 ?
O3 In2 O6 178.56(17) . . ?
O3 In2 O6 96.38(15) 2_656 . ?
O3 In2 O3 84.6(2) . 2_656 ?
O11 In3 O5 79.67(17) . . ?
O11 In3 O7 170.96(16) . . ?
O11 In3 N1 98.7(2) . . ?
O6 In3 O11 94.38(18) 2_656 . ?
O6 In3 O5 81.82(17) 2_656 . ?
O6 In3 O7 79.25(15) 2_656 . ?
O6 In3 O0AA 99.27(16) 2_656 . ?
O6 In3 N1 164.12(18) 2_656 . ?
O5 In3 O7 92.98(15) . . ?
O0AA In3 O11 95.91(17) . . ?
O0AA In3 O5 175.53(16) . . ?
O0AA In3 O7 91.48(15) . . ?
O0AA In3 N1 88.35(18) . . ?
N1 In3 O5 91.66(19) . . ?
N1 In3 O7 86.69(17) . . ?
O5 In4 N2 88.95(18) . 6_565 ?
O5 In4 N2 88.95(18) . . ?
O5 In4 Cl1 179.07(16) . . ?
O8 In4 O5 87.43(16) 6_565 . ?
O8 In4 O5 87.43(16) . . ?
O8 In4 O8 97.9(2) . 6_565 ?
O8 In4 N2 89.75(17) 6_565 6_565 ?
O8 In4 N2 171.35(18) 6_565 . ?
O8 In4 N2 89.75(17) . . ?
O8 In4 N2 171.35(18) . 6_565 ?
O8 In4 Cl1 91.97(14) . . ?
O8 In4 Cl1 91.96(14) 6_565 . ?
N2 In4 N2 82.3(3) . 6_565 ?
N2 In4 Cl1 91.74(16) . . ?
N2 In4 Cl1 91.74(16) 6_565 . ?
O6 In5 O1AA 92.74(16) . 2_656 ?
O6 In5 O4 94.30(16) . 2_656 ?
O6 In5 O9 177.7(2) . . ?
O1AA In5 O4 83.33(16) 2_656 2_656 ?
O1AA In5 O9 85.0(2) 2_656 . ?
O4 In5 O9 84.7(2) 2_656 . ?
O8 In5 O6 90.74(17) . . ?
O8 In5 O1AA 171.77(15) . 2_656 ?
O8 In5 O4 88.98(16) . 2_656 ?
O8 In5 O10 102.69(19) . . ?
O8 In5 O9 91.4(2) . . ?
O10 In5 O6 91.2(2) . . ?
O10 In5 O1AA 84.71(19) . 2_656 ?
O10 In5 O4 167.06(19) . 2_656 ?
O10 In5 O9 89.4(2) . . ?
C1 Fe1 C11 123.1(3) . . ?
C1 Fe1 C10 157.2(3) . . ?
C1 Fe1 C5 41.2(3) . . ?
C1 Fe1 C9 162.0(4) . . ?
C1 Fe1 C2 41.2(3) . . ?
C1 Fe1 C3 68.6(3) . . ?
C1 Fe1 C4 68.7(3) . . ?
C7 Fe1 C1 109.7(2) . . ?
C7 Fe1 C8 40.6(3) . . ?
C7 Fe1 C11 40.6(3) . . ?
C7 Fe1 C10 68.7(3) . . ?
C7 Fe1 C5 121.8(3) . . ?
C7 Fe1 C9 68.5(3) . . ?
C7 Fe1 C2 127.3(3) . . ?
C7 Fe1 C3 164.4(4) . . ?
C7 Fe1 C4 155.3(4) . . ?
C8 Fe1 C1 125.6(3) . . ?
C8 Fe1 C11 68.6(3) . . ?
C8 Fe1 C10 69.1(3) . . ?
C8 Fe1 C5 106.6(3) . . ?
C8 Fe1 C9 41.3(3) . . ?
C8 Fe1 C2 163.9(3) . . ?
C8 Fe1 C3 153.1(4) . . ?
C8 Fe1 C4 118.8(4) . . ?
C11 Fe1 C10 40.8(3) . . ?
C11 Fe1 C5 158.0(3) . . ?
C11 Fe1 C9 68.1(3) . . ?
C11 Fe1 C2 109.1(4) . . ?
C11 Fe1 C3 126.2(4) . . ?
C11 Fe1 C4 161.0(3) . . ?
C10 Fe1 C9 40.4(3) . . ?
C10 Fe1 C2 120.4(4) . . ?
C10 Fe1 C3 106.4(3) . . ?
C10 Fe1 C4 122.6(3) . . ?
C5 Fe1 C10 159.5(3) . . ?
C5 Fe1 C9 123.3(4) . . ?
C5 Fe1 C2 69.3(4) . . ?
C5 Fe1 C3 68.0(4) . . ?
C5 Fe1 C4 40.5(3) . . ?
C9 Fe1 C2 154.0(3) . . ?
C9 Fe1 C3 118.1(3) . . ?
C9 Fe1 C4 105.0(3) . . ?
C2 Fe1 C3 41.2(3) . . ?
C2 Fe1 C4 68.8(4) . . ?
C3 Fe1 C4 39.9(4) . . ?
In3 O11 In3 100.4(2) 6_565 . ?
C18 O11 In3 120.0(3) . 6_565 ?
C18 O11 In3 120.0(3) . . ?
In1 O6 In1 0.0 2_656 6_565 ?
In1 O6 In1 0.0 . 6_565 ?
In1 O6 In1 0.0 . 5_666 ?
In1 O6 In1 0.0 5_666 6_565 ?
In1 O6 In1 0.0 . 2_656 ?
In1 O6 In1 0.0 5_666 2_656 ?
In2 O6 In1 98.32(16) . . ?
In2 O6 In1 98.32(16) . 6_565 ?
In2 O6 In1 98.32(16) 2_656 . ?
In2 O6 In1 98.32(16) . 5_666 ?
In2 O6 In1 98.32(16) 2_656 6_565 ?
In2 O6 In1 98.32(16) 2_656 5_666 ?
In2 O6 In1 98.32(16) . 2_656 ?
In2 O6 In1 98.32(16) 2_656 2_656 ?
In2 O6 In2 0.000(16) . 2_656 ?
In3 O6 In1 98.71(15) 2_656 5_666 ?
In3 O6 In1 98.71(15) 2_656 . ?
In3 O6 In1 98.71(15) 2_656 6_565 ?
In3 O6 In1 98.71(15) 2_656 2_656 ?
In3 O6 In2 99.92(17) 2_656 . ?
In3 O6 In2 99.92(17) 2_656 2_656 ?
In5 O6 In1 125.05(18) . . ?
In5 O6 In1 125.05(18) . 5_666 ?
In5 O6 In1 125.05(18) . 2_656 ?
In5 O6 In1 125.05(18) . 6_565 ?
In5 O6 In2 114.52(16) . . ?
In5 O6 In2 114.52(16) . 2_656 ?
In5 O6 In3 116.08(17) . 2_656 ?
In1 O5 In1 0.0 6_565 2_656 ?
In1 O5 In1 0.0 6_565 5_666 ?
In1 O5 In1 0.0 . 6_565 ?
In1 O5 In1 0.0 . 5_666 ?
In1 O5 In1 0.0 5_666 2_656 ?
In1 O5 In1 0.0 . 2_656 ?
In3 O5 In1 99.17(18) . 6_565 ?
In3 O5 In1 99.17(18) 6_565 2_656 ?
In3 O5 In1 99.17(18) . . ?
In3 O5 In1 99.17(18) 6_565 . ?
In3 O5 In1 99.17(18) . 5_666 ?
In3 O5 In1 99.17(18) . 2_656 ?
In3 O5 In1 99.17(18) 6_565 5_666 ?
In3 O5 In1 99.17(18) 6_565 6_565 ?
In3 O5 In3 99.9(2) . 6_565 ?
In4 O5 In1 129.5(3) . 2_656 ?
In4 O5 In1 129.5(3) . 5_666 ?
In4 O5 In1 129.5(3) . 6_565 ?
In4 O5 In1 129.5(3) . . ?
In4 O5 In3 112.30(17) . . ?
In4 O5 In3 112.30(17) . 6_565 ?
In2 O7 In2 0.00(3) 2_656 . ?
In2 O7 In3 99.76(16) . . ?
In2 O7 In3 99.76(16) 2_656 . ?
C16 O7 In2 120.4(4) . . ?
C16 O7 In2 120.4(4) . 2_656 ?
C16 O7 In3 120.4(4) . . ?
C6 O1AA In5 133.2(4) . 2_656 ?
C6 O0AA In3 122.7(4) . . ?
C12 O4 In5 130.8(4) . 2_656 ?
In2 O3 In2 0.000(17) 2_656 . ?
C12 O3 In2 125.7(4) . 2_656 ?
C12 O3 In2 125.7(4) . . ?
In5 O8 In4 138.7(2) . . ?
In5 O10 In5 134.0(3) 6_565 . ?
N2 N1 In3 114.6(4) . . ?
C13 N1 In3 132.9(5) . . ?
C13 N1 N2 107.9(5) . . ?
N1 N2 In4 121.6(4) . . ?
C15 N2 In4 130.9(5) . . ?
C15 N2 N1 106.0(5) . . ?
C17 O9 In5 124.9(11) . . ?
O1AA C6 O0AA 125.5(6) . . ?
O1AA C6 C1 116.7(6) . . ?
O0AA C6 C1 117.8(6) . . ?
C6 C1 Fe1 122.6(4) . . ?
C5 C1 Fe1 69.9(4) . . ?
C5 C1 C6 125.5(7) . . ?
C5 C1 C2 108.3(6) . . ?
C2 C1 Fe1 70.0(4) . . ?
C2 C1 C6 126.1(7) . . ?
O4 C12 C7 118.1(6) . . ?
O3 C12 O4 124.9(5) . . ?
O3 C12 C7 116.9(6) . . ?
C12 C7 Fe1 122.8(4) . . ?
C8 C7 Fe1 69.8(4) . . ?
C8 C7 C12 126.5(6) . . ?
C8 C7 C11 108.7(6) . . ?
C11 C7 Fe1 70.2(4) . . ?
C11 C7 C12 124.7(7) . . ?
Fe1 C8 H8 125.7 . . ?
C7 C8 Fe1 69.6(4) . . ?
C7 C8 H8 126.4 . . ?
C7 C8 C9 107.2(7) . . ?
C9 C8 Fe1 69.9(4) . . ?
C9 C8 H8 126.4 . . ?
N2 C15 H15 123.7 . . ?
N2 C15 C14 112.5(7) . . ?
C14 C15 H15 123.7 . . ?
N1 C13 H13 125.2 . . ?
N1 C13 C14 109.6(6) . . ?
C14 C13 H13 125.2 . . ?
O7 C16 H16A 109.5 . . ?
O7 C16 H16B 109.5 . . ?
O7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Fe1 C11 H11 126.7 . . ?
C7 C11 Fe1 69.2(4) . . ?
C7 C11 H11 125.8 . . ?
C7 C11 C10 108.3(7) . . ?
C10 C11 Fe1 69.8(5) . . ?
C10 C11 H11 125.8 . . ?
Fe1 C10 H10 126.2 . . ?
C11 C10 Fe1 69.3(4) . . ?
C11 C10 H10 126.3 . . ?
C9 C10 Fe1 69.8(4) . . ?
C9 C10 C11 107.5(7) . . ?
C9 C10 H10 126.3 . . ?
Fe1 C5 H5 126.1 . . ?
C1 C5 Fe1 68.9(4) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Fe1 70.6(5) . . ?
C4 C5 C1 108.1(8) . . ?
C4 C5 H5 125.9 . . ?
Fe1 C9 H9 127.2 . . ?
C8 C9 Fe1 68.7(4) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Fe1 69.8(4) . . ?
C10 C9 C8 108.2(7) . . ?
C10 C9 H9 125.9 . . ?
C15 C14 C13 103.9(6) . . ?
C15 C14 H14 128.1 . . ?
C13 C14 H14 128.1 . . ?
Fe1 C2 H2 126.2 . . ?
C1 C2 Fe1 68.8(4) . . ?
C1 C2 H2 126.8 . . ?
C1 C2 C3 106.4(8) . . ?
C3 C2 Fe1 69.8(5) . . ?
C3 C2 H2 126.8 . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 69.0(4) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 Fe1 70.4(5) . . ?
C4 C3 C2 109.3(8) . . ?
C4 C3 H3 125.4 . . ?
Fe1 C4 H4 127.1 . . ?
C5 C4 Fe1 68.8(4) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 Fe1 69.6(5) . . ?
C3 C4 C5 108.0(8) . . ?
C3 C4 H4 126.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In2 O3 C12 O4 -1.5(8) . . . . ?
In2 O3 C12 O4 -1.5(8) 2_656 . . . ?
In2 O3 C12 C7 177.9(4) 2_656 . . . ?
In2 O3 C12 C7 177.9(4) . . . . ?
In3 O0AA C6 O1AA -2.9(8) . . . . ?
In3 O0AA C6 C1 178.9(4) . . . . ?
In3 N1 N2 In4 30.2(5) . . . . ?
In3 N1 N2 C15 -162.4(4) . . . . ?
In3 N1 C13 C14 156.1(5) . . . . ?
In4 N2 C15 C14 168.9(5) . . . . ?
In5 O1AA C6 O0AA 57.1(8) 2_656 . . . ?
In5 O1AA C6 C1 -124.6(5) 2_656 . . . ?
In5 O4 C12 O3 -52.7(8) 2_656 . . . ?
In5 O4 C12 C7 127.9(5) 2_656 . . . ?
Fe1 C1 C5 C4 60.0(5) . . . . ?
Fe1 C1 C2 C3 -60.0(5) . . . . ?
Fe1 C7 C8 C9 -60.1(5) . . . . ?
Fe1 C7 C11 C10 59.1(5) . . . . ?
Fe1 C8 C9 C10 -58.8(5) . . . . ?
Fe1 C11 C10 C9 59.6(5) . . . . ?
Fe1 C10 C9 C8 58.1(5) . . . . ?
Fe1 C5 C4 C3 58.8(6) . . . . ?
Fe1 C2 C3 C4 -59.1(6) . . . . ?
Fe1 C3 C4 C5 -58.3(5) . . . . ?
O1AA C6 C1 Fe1 88.2(7) . . . . ?
O1AA C6 C1 C5 0.8(9) . . . . ?
O1AA C6 C1 C2 176.2(6) . . . . ?
O0AA C6 C1 Fe1 -93.4(7) . . . . ?
O0AA C6 C1 C5 179.2(6) . . . . ?
O0AA C6 C1 C2 -5.4(9) . . . . ?
O4 C12 C7 Fe1 -81.6(7) . . . . ?
O4 C12 C7 C8 6.4(9) . . . . ?
O4 C12 C7 C11 -169.0(6) . . . . ?
O3 C12 C7 Fe1 99.0(6) . . . . ?
O3 C12 C7 C8 -173.0(6) . . . . ?
O3 C12 C7 C11 11.6(9) . . . . ?
N1 N2 C15 C14 3.1(8) . . . . ?
N1 C13 C14 C15 -0.3(9) . . . . ?
N2 N1 C13 C14 2.2(8) . . . . ?
N2 C15 C14 C13 -1.8(9) . . . . ?
C6 C1 C5 Fe1 116.3(6) . . . . ?
C6 C1 C5 C4 176.3(6) . . . . ?
C6 C1 C2 Fe1 -116.4(6) . . . . ?
C6 C1 C2 C3 -176.3(6) . . . . ?
C1 C5 C4 Fe1 -58.9(5) . . . . ?
C1 C5 C4 C3 -0.2(9) . . . . ?
C1 C2 C3 Fe1 59.3(5) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C12 C7 C8 Fe1 -116.4(6) . . . . ?
C12 C7 C8 C9 -176.5(6) . . . . ?
C12 C7 C11 Fe1 116.7(6) . . . . ?
C12 C7 C11 C10 175.8(6) . . . . ?
C7 C8 C9 Fe1 59.8(5) . . . . ?
C7 C8 C9 C10 1.1(8) . . . . ?
C7 C11 C10 Fe1 -58.7(5) . . . . ?
C7 C11 C10 C9 0.9(8) . . . . ?
C8 C7 C11 Fe1 -59.4(5) . . . . ?
C8 C7 C11 C10 -0.3(8) . . . . ?
C13 N1 N2 In4 -170.6(4) . . . . ?
C13 N1 N2 C15 -3.2(7) . . . . ?
C11 C7 C8 Fe1 59.6(5) . . . . ?
C11 C7 C8 C9 -0.5(7) . . . . ?
C11 C10 C9 Fe1 -59.3(5) . . . . ?
C11 C10 C9 C8 -1.2(8) . . . . ?
C5 C1 C2 Fe1 59.6(5) . . . . ?
C5 C1 C2 C3 -0.3(8) . . . . ?
C2 C1 C5 Fe1 -59.7(5) . . . . ?
C2 C1 C5 C4 0.3(8) . . . . ?
C2 C3 C4 Fe1 58.2(6) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?

_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 0.500 -0.462 1027.0 281.5 ?
2 0.500 0.000 -0.827 1027.0 281.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.586
_oxdiff_exptl_absorpt_empirical_full_min 0.489
####################################################################### 
# 
# 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_hy_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2281560'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_hy                  
;
PROBLEM: Check Calcd Resid. Dens.  1.01Ang From In4             4.37 eA-3
RESPONSE: The presence of iron leads to X-ray fluorescence and micro-absorption effects.
;
# Added during the CSD deposition process: Friday 14 July 2023 02:32 AM
# end Validation Reply Form

_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C106 H86 Fe6 In13 O52'
_chemical_formula_sum            'C106 H86 Fe6 In13 O52'
_chemical_formula_weight         4019.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In Fe C H O P N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 -0.2760 2.5770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1340 3.9100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.2041(3)
_cell_length_b                   25.0454(3)
_cell_length_c                   13.8544(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.7827(15)
_cell_angle_gamma                90
_cell_volume                     7145.74(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16011
_cell_measurement_temperature    179.97(10)
_cell_measurement_theta_max      60.3270
_cell_measurement_theta_min      2.8480
_shelx_estimated_absorpt_T_max   0.323
_shelx_estimated_absorpt_T_min   0.142
_exptl_absorpt_coefficient_mu    14.591
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3862
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28167
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.466
_diffrn_reflns_theta_min         2.855
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00 140.00   0.50    0.35    --   72.28  57.00  30.00  160
  2  ω     79.00 136.00   0.50    0.35    --   72.28 125.00 120.00  114
  3  ω     84.00 139.00   0.50    0.35    --   72.28 118.00  35.00  110
  4  ω     68.00 103.00   0.50    0.35    --   72.28 159.00-171.00   70
  5  ω     -7.00  66.00   0.50    0.07    --   -1.25  38.00   0.00  146
  6  ω     54.00  80.00   0.50    0.35    --   72.28-118.00 -50.00   52
  7  ω     33.00  70.00   0.50    0.35    --   72.28 -38.00 -30.00   74
  8  ω     32.00  71.00   0.50    0.07    --   -1.25  57.00 -90.00   78
  9  ω    -84.00 -47.00   0.50    0.35    --  -74.78  57.00  60.00   74
 10  ω   -109.00 -40.00   0.50    0.35    --  -74.78 118.00  35.00  138
 11  ω   -105.00 -23.00   0.50    0.35    --  -74.78 125.00 150.00  164
 12  ω   -113.00 -79.00   0.50    0.35    --  -74.78 159.00-171.00   68
 13  ω   -142.00 -94.00   0.50    0.35    --  -74.78 -99.00  60.00   96
 14  ω   -126.00 -88.00   0.50    0.35    --  -74.78-118.00 -50.00   76
 15  ω   -147.00 -80.00   0.50    0.35    --  -74.78-125.00-180.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0115058000
_diffrn_orient_matrix_UB_12      -0.0524933000
_diffrn_orient_matrix_UB_13      0.0112711000
_diffrn_orient_matrix_UB_21      0.0585804000
_diffrn_orient_matrix_UB_22      0.0070154000
_diffrn_orient_matrix_UB_23      -0.0186259000
_diffrn_orient_matrix_UB_31      0.0257737000
_diffrn_orient_matrix_UB_32      0.0074345000
_diffrn_orient_matrix_UB_33      0.0971086000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga k\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6924
_reflns_number_total             8072
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.371
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         8072
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      2.693
_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)+(0.1161P)²+39.7753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1690
_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,H) groups
2. Restrained distances
 O14-H14B
 0.87 with sigma of 0.002
 H14B-H14A
 1.782 with sigma of 0.002
 H14A-O14
 0.87 with sigma of 0.002
3. Rigid bond restraints
 C25, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, O15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, O12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C25, C24, C23, C22, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C26 \\sim C25: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C26 \\sim O15: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O12 \\sim C26: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C20 \\sim C24 \\sim C25 \\sim C21 \\sim C22 \\sim C23: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(C26) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: H14A(0.5) H14B(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
6.a Rotating group:
 O14(H14A,H14B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24)
6.c Fitted hexagon refined as free rotating group:
 C20(C21,C22,C23,C24,C25)
6.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C27(H27A,H27B,H27C)
;
_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
In1 In 0.500000 0.36738(2) 0.500000 0.02814(15) Uani 1 2 d S T P . .
In2 In 0.500000 0.500000 0.500000 0.02624(18) Uani 1 4 d S T P . .
In3 In 0.67345(3) 0.500000 0.44987(4) 0.02976(15) Uani 1 2 d S T P . .
In4 In 0.52680(2) 0.43337(2) 0.30680(3) 0.02935(13) Uani 1 1 d . . . . .
In5 In 0.64364(2) 0.57673(2) 0.67694(3) 0.02986(14) Uani 1 1 d . . . . .
Fe1 Fe 0.37337(5) 0.24892(4) 0.14747(8) 0.0388(2) Uani 1 1 d . . . . .
Fe2 Fe 0.72411(6) 0.500000 0.11166(10) 0.0329(3) Uani 1 2 d S T P . .
O1 O 0.3589(2) 0.33785(17) 0.3583(3) 0.0393(10) Uani 1 1 d . . . . .
O2 O 0.4795(3) 0.500000 0.2189(4) 0.0296(12) Uani 1 2 d S T P . .
O3 O 0.54218(19) 0.56729(15) 0.5992(3) 0.0272(9) Uani 1 1 d . . . . .
O4 O 0.5687(3) 0.500000 0.4035(4) 0.0275(12) Uani 1 2 d S T P . .
O5 O 0.6428(3) 0.500000 0.7367(4) 0.0324(13) Uani 1 2 d S T P . .
O6 O 0.5720(2) 0.37441(17) 0.4142(3) 0.0322(9) Uani 1 1 d . . . . .
O7 O 0.5966(2) 0.43325(18) 0.2181(4) 0.0384(11) Uani 1 1 d . . . . .
O8 O 0.6732(2) 0.56529(18) 0.5448(4) 0.0371(10) Uani 1 1 d . . . . .
O9 O 0.4581(2) 0.30264(17) 0.4035(3) 0.0400(11) Uani 1 1 d . . . . .
O10 O 0.4843(2) 0.36951(18) 0.2091(4) 0.0374(10) Uani 1 1 d . . . . .
O11 O 0.3819(2) 0.39614(18) 0.1866(3) 0.0373(10) Uani 1 1 d . . . . .
O12 O 0.7404(2) 0.5887(2) 0.7621(3) 0.0401(10) Uani 1 1 d . U . . .
O13 O 0.6878(2) 0.44198(18) 0.3391(3) 0.0369(10) Uani 1 1 d . . . . .
O14 O 0.7818(4) 0.500000 0.4967(7) 0.064(2) Uani 1 2 d DS T P . .
H14A H 0.816374 0.521653 0.562226 0.097 Uiso 0.5 1 d DR U P . .
H14B H 0.820344 0.477018 0.463623 0.097 Uiso 0.5 1 d DR U P . .
O15 O 0.7904(6) 0.6107(5) 0.6446(9) 0.139(4) Uani 1 1 d . U . . .
C1 C 0.3110(4) 0.1956(3) 0.1883(6) 0.0513(19) Uani 1 1 d . . . . .
H1 H 0.274119 0.179654 0.145322 0.062 Uiso 1 1 calc R U . . .
C2 C 0.6949(3) 0.4332(2) 0.1727(5) 0.0336(13) Uani 1 1 d . . . . .
C3 C 0.7650(3) 0.4354(3) 0.1912(5) 0.0367(14) Uani 1 1 d . . . . .
H3 H 0.795045 0.436209 0.254135 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6576(3) 0.4364(2) 0.2488(5) 0.0323(13) Uani 1 1 d . . . . .
C5 C 0.4242(3) 0.3652(2) 0.1703(5) 0.0329(13) Uani 1 1 d . . . . .
C6 C 0.7216(4) 0.4345(3) 0.0216(5) 0.0404(15) Uani 1 1 d . . . . .
H6 H 0.718074 0.434590 -0.048037 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6699(3) 0.4328(3) 0.0689(6) 0.0395(15) Uani 1 1 d . . . . .
H7 H 0.625142 0.431500 0.036048 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4041(3) 0.3196(3) 0.1016(5) 0.0356(14) Uani 1 1 d . . . . .
C9 C 0.7799(4) 0.4361(3) 0.0968(6) 0.0422(16) Uani 1 1 d . . . . .
H9 H 0.822376 0.437341 0.085772 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3121(3) 0.2444(3) 0.2395(5) 0.0403(15) Uani 1 1 d . . . . .
H10 H 0.276022 0.267137 0.237478 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3992(3) 0.3016(2) 0.3561(5) 0.0357(14) Uani 1 1 d . . . . .
C12 C 0.3393(4) 0.2598(3) -0.0024(6) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.302658 0.242831 -0.043985 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3775(3) 0.2535(2) 0.2954(5) 0.0374(14) Uani 1 1 d . . . . .
C14 C 0.3386(3) 0.3089(3) 0.0490(5) 0.0417(16) Uani 1 1 d . . . . .
H14 H 0.301676 0.330447 0.048597 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4158(4) 0.2107(3) 0.2777(5) 0.0454(17) Uani 1 1 d . . . . .
H15 H 0.461145 0.206675 0.304666 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4437(4) 0.2772(3) 0.0825(6) 0.0465(17) Uani 1 1 d . . . . .
H16 H 0.489310 0.274005 0.108081 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4036(5) 0.2408(3) 0.0188(6) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.417556 0.208567 -0.005851 0.071 Uiso 1 1 calc R U . . .
C18 C 0.3757(4) 0.1746(3) 0.2130(6) 0.0489(18) Uani 1 1 d . . . . .
H18 H 0.389177 0.141910 0.189695 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6029(5) 0.3283(4) 0.3807(8) 0.073(3) Uani 1 1 d . . . . .
H19A H 0.624600 0.306915 0.438215 0.109 Uiso 1 1 calc R U . . .
H19B H 0.635059 0.340548 0.345053 0.109 Uiso 1 1 calc R U . . .
H19C H 0.569987 0.306593 0.336127 0.109 Uiso 1 1 calc R U . . .
C20 C 0.8543(3) 0.5837(5) 0.9071(6) 0.126(6) Uani 1 1 d G U . . .
H20 H 0.815654 0.570121 0.921300 0.152 Uiso 1 1 calc R U . . .
C21 C 0.9124(3) 0.5821(6) 0.9792(5) 0.153(7) Uani 1 1 d G U . . .
H21 H 0.913456 0.567379 1.042801 0.184 Uiso 1 1 calc R U . . .
C22 C 0.9689(3) 0.6020(5) 0.9584(5) 0.114(5) Uani 1 1 d G U . . .
C23 C 0.9673(3) 0.6235(6) 0.8654(6) 0.142(6) Uani 1 1 d G U . . .
H23 H 1.005886 0.637135 0.851109 0.170 Uiso 1 1 calc R U . . .
C24 C 0.9092(4) 0.6252(6) 0.7932(6) 0.146(7) Uani 1 1 d G U . . .
H24 H 0.908085 0.639878 0.729607 0.175 Uiso 1 1 calc R U . . .
C25 C 0.8527(3) 0.6053(5) 0.8140(5) 0.099(4) Uani 1 1 d G U . . .
C26 C 0.7872(7) 0.6017(6) 0.7387(10) 0.089(3) Uani 1 1 d . U . . .
C27 C 0.4713(5) 0.500000 0.1124(7) 0.045(2) Uani 1 2 d S T P . .
H27A H 0.510116 0.485033 0.095955 0.068 Uiso 0.5 1 calc R U P A -1
H27B H 0.464687 0.536685 0.087409 0.068 Uiso 0.5 1 calc R U P A -1
H27C H 0.433380 0.478282 0.081519 0.068 Uiso 0.5 1 calc R U P A -1


_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
In1 In1 0.0000(10) 2_656 ?
In1 In4 3.3082(5) 2_656 ?
In1 O3 2.186(4) 5_666 ?
In1 O3 2.186(4) 6_565 ?
In1 O6 2.154(5) 2_656 ?
In1 O6 2.154(5) . ?
In1 O9 2.154(4) . ?
In1 O9 2.154(4) 2_656 ?
In2 In2 0.0000 5_666 ?
In2 In2 0.0000 2_656 ?
In2 In2 0.0000 6_565 ?
In2 In4 3.3162(4) 2_656 ?
In2 In4 3.3162(4) 5_666 ?
In2 In4 3.3162(4) 6_565 ?
In2 O3 2.223(4) 2_656 ?
In2 O3 2.223(4) 5_666 ?
In2 O3 2.223(4) . ?
In2 O3 2.223(4) 6_565 ?
In2 O4 2.199(6) 5_666 ?
In2 O4 2.199(6) . ?
In3 O4 2.161(5) . ?
In3 O8 2.099(4) 6_565 ?
In3 O8 2.099(4) . ?
In3 O13 2.187(5) 6_565 ?
In3 O13 2.187(5) . ?
In3 O14 2.234(7) . ?
In4 O2 2.166(3) . ?
In4 O3 2.178(5) 5_666 ?
In4 O4 2.191(3) . ?
In4 O6 2.153(4) . ?
In4 O7 2.138(5) . ?
In4 O10 2.149(4) . ?
In5 O1 2.192(4) 5_666 ?
In5 O3 2.177(4) . ?
In5 O5 2.094(3) . ?
In5 O8 2.092(5) . ?
In5 O11 2.194(5) 5_666 ?
In5 O12 2.131(5) . ?
Fe1 C1 2.052(8) . ?
Fe1 C8 2.039(7) . ?
Fe1 C10 2.028(8) . ?
Fe1 C12 2.048(8) . ?
Fe1 C13 2.034(7) . ?
Fe1 C14 2.045(7) . ?
Fe1 C15 2.051(7) . ?
Fe1 C16 2.045(8) . ?
Fe1 C17 2.043(9) . ?
Fe1 C18 2.066(8) . ?
Fe2 C2 2.036(6) 6_565 ?
Fe2 C2 2.036(6) . ?
Fe2 C3 2.032(6) . ?
Fe2 C3 2.032(6) 6_565 ?
Fe2 C6 2.054(7) . ?
Fe2 C6 2.054(7) 6_565 ?
Fe2 C7 2.045(6) 6_565 ?
Fe2 C7 2.045(6) . ?
Fe2 C9 2.030(7) 6_565 ?
Fe2 C9 2.030(7) . ?
O1 C11 1.251(8) . ?
O2 C27 1.443(12) . ?
O6 C19 1.457(10) . ?
O7 C4 1.264(7) . ?
O9 C11 1.266(8) . ?
O10 C5 1.265(7) . ?
O11 C5 1.247(8) . ?
O12 C26 1.162(13) . ?
O13 C4 1.270(8) . ?
O14 H14A 1.1568 . ?
O14 H14B 1.1780 . ?
O15 C26 1.341(16) . ?
C1 H1 0.9500 . ?
C1 C10 1.409(9) . ?
C1 C18 1.432(11) . ?
C2 C3 1.448(9) . ?
C2 C4 1.462(10) . ?
C2 C7 1.409(10) . ?
C3 H3 0.9500 . ?
C3 C9 1.416(11) . ?
C5 C8 1.483(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(11) . ?
C6 C9 1.414(10) . ?
C7 H7 0.9500 . ?
C8 C14 1.431(8) . ?
C8 C16 1.418(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C13 1.436(8) . ?
C11 C13 1.479(8) . ?
C12 H12 0.9500 . ?
C12 C14 1.423(10) . ?
C12 C17 1.408(13) . ?
C13 C15 1.403(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C18 1.406(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 C22 1.532(9) 2_757 ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 C26 1.528(14) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
In1 In1 In4 0(10) 2_656 2_656 ?
In1 In1 O3 0(10) 2_656 5_666 ?
In1 In1 O3 0(10) 2_656 6_565 ?
In1 In1 O6 0(10) 2_656 2_656 ?
In1 In1 O6 0(10) 2_656 . ?
In1 In1 O9 0(10) 2_656 . ?
In1 In1 O9 0(10) 2_656 2_656 ?
O3 In1 In4 90.65(11) 5_666 2_656 ?
O3 In1 In4 40.62(12) 6_565 2_656 ?
O3 In1 O3 83.1(2) 6_565 5_666 ?
O6 In1 In4 133.36(11) . 2_656 ?
O6 In1 In4 39.80(11) 2_656 2_656 ?
O6 In1 O3 80.19(16) . 5_666 ?
O6 In1 O3 92.75(16) . 6_565 ?
O6 In1 O3 80.19(16) 2_656 6_565 ?
O6 In1 O3 92.75(16) 2_656 5_666 ?
O6 In1 O6 170.6(2) 2_656 . ?
O6 In1 O9 87.75(18) 2_656 2_656 ?
O6 In1 O9 99.35(18) 2_656 . ?
O6 In1 O9 87.75(18) . . ?
O9 In1 In4 138.89(14) . 2_656 ?
O9 In1 In4 89.93(13) 2_656 2_656 ?
O9 In1 O3 179.42(18) . 6_565 ?
O9 In1 O3 97.28(16) . 5_666 ?
O9 In1 O3 179.42(18) 2_656 5_666 ?
O9 In1 O3 97.28(16) 2_656 6_565 ?
O9 In1 O6 99.34(18) 2_656 . ?
O9 In1 O9 82.3(2) 2_656 . ?
In2 In2 In2 0.0 6_565 5_666 ?
In2 In2 In2 0.0 5_666 2_656 ?
In2 In2 In2 0.0 6_565 2_656 ?
In2 In2 In4 0(10) 6_565 6_565 ?
In2 In2 In4 0(10) 6_565 2_656 ?
In2 In2 In4 0(10) 2_656 2_656 ?
In2 In2 In4 0(10) 2_656 5_666 ?
In2 In2 In4 0(10) 6_565 5_666 ?
In2 In2 In4 0(10) 5_666 2_656 ?
In2 In2 In4 0(10) 5_666 5_666 ?
In2 In2 In4 0(10) 2_656 6_565 ?
In2 In2 In4 0(10) 5_666 6_565 ?
In2 In2 O3 0(10) 6_565 2_656 ?
In2 In2 O3 0(10) 2_656 5_666 ?
In2 In2 O3 0(10) 5_666 5_666 ?
In2 In2 O3 0(10) 6_565 6_565 ?
In2 In2 O3 0(10) 2_656 2_656 ?
In2 In2 O3 0(10) 5_666 2_656 ?
In2 In2 O3 0(10) 6_565 . ?
In2 In2 O3 0(10) 2_656 . ?
In2 In2 O3 0(10) 6_565 5_666 ?
In2 In2 O3 0(10) 5_666 . ?
In2 In2 O3 0(10) 5_666 6_565 ?
In2 In2 O3 0(10) 2_656 6_565 ?
In2 In2 O4 0(10) 5_666 5_666 ?
In2 In2 O4 0(10) 2_656 . ?
In2 In2 O4 0(10) 6_565 . ?
In2 In2 O4 0(10) 5_666 . ?
In2 In2 O4 0(10) 2_656 5_666 ?
In2 In2 O4 0(10) 6_565 5_666 ?
In4 In2 In4 60.426(14) 5_666 2_656 ?
In4 In2 In4 180.0 2_656 6_565 ?
In4 In2 In4 119.573(14) 5_666 6_565 ?
O3 In2 In4 89.79(11) 5_666 2_656 ?
O3 In2 In4 90.21(11) 6_565 5_666 ?
O3 In2 In4 40.60(12) 6_565 2_656 ?
O3 In2 In4 139.40(12) 5_666 5_666 ?
O3 In2 In4 139.40(12) 6_565 6_565 ?
O3 In2 In4 90.21(11) 5_666 6_565 ?
O3 In2 In4 40.60(12) 2_656 6_565 ?
O3 In2 In4 89.79(11) 2_656 5_666 ?
O3 In2 In4 89.79(11) . 6_565 ?
O3 In2 In4 90.21(11) . 2_656 ?
O3 In2 In4 139.40(12) 2_656 2_656 ?
O3 In2 In4 40.60(12) . 5_666 ?
O3 In2 O3 81.4(2) 5_666 6_565 ?
O3 In2 O3 180.0 . 5_666 ?
O3 In2 O3 98.6(2) 5_666 2_656 ?
O3 In2 O3 81.4(2) . 2_656 ?
O3 In2 O3 180.0 2_656 6_565 ?
O3 In2 O3 98.6(2) . 6_565 ?
O4 In2 In4 139.15(9) . 5_666 ?
O4 In2 In4 40.85(8) . 6_565 ?
O4 In2 In4 139.15(8) 5_666 6_565 ?
O4 In2 In4 40.85(8) 5_666 2_656 ?
O4 In2 In4 139.15(8) . 2_656 ?
O4 In2 In4 40.85(9) 5_666 5_666 ?
O4 In2 O3 98.55(14) 5_666 5_666 ?
O4 In2 O3 81.45(14) . 5_666 ?
O4 In2 O3 98.55(14) 5_666 2_656 ?
O4 In2 O3 81.45(14) 5_666 . ?
O4 In2 O3 81.45(14) . 2_656 ?
O4 In2 O3 98.55(14) . 6_565 ?
O4 In2 O3 98.55(14) . . ?
O4 In2 O3 81.45(14) 5_666 6_565 ?
O4 In2 O4 180.0 . 5_666 ?
O4 In3 O13 95.50(17) . . ?
O4 In3 O13 95.50(17) . 6_565 ?
O4 In3 O14 179.6(3) . . ?
O8 In3 O4 91.76(16) . . ?
O8 In3 O4 91.76(16) 6_565 . ?
O8 In3 O8 102.3(3) . 6_565 ?
O8 In3 O13 168.20(18) . . ?
O8 In3 O13 86.75(18) . 6_565 ?
O8 In3 O13 168.19(18) 6_565 6_565 ?
O8 In3 O13 86.75(18) 6_565 . ?
O8 In3 O14 88.5(2) . . ?
O8 In3 O14 88.5(2) 6_565 . ?
O13 In3 O13 83.3(2) . 6_565 ?
O13 In3 O14 84.2(2) . . ?
O13 In3 O14 84.2(2) 6_565 . ?
O2 In4 O3 93.18(19) . 5_666 ?
O2 In4 O4 79.80(16) . . ?
O3 In4 O4 82.66(19) 5_666 . ?
O6 In4 O2 170.91(18) . . ?
O6 In4 O3 80.40(16) . 5_666 ?
O6 In4 O4 92.92(16) . . ?
O7 In4 O2 88.2(2) . . ?
O7 In4 O3 178.34(16) . 5_666 ?
O7 In4 O4 96.7(2) . . ?
O7 In4 O6 98.10(17) . . ?
O7 In4 O10 83.16(18) . . ?
O10 In4 O2 98.68(17) . . ?
O10 In4 O3 97.50(17) . 5_666 ?
O10 In4 O4 178.47(16) . . ?
O10 In4 O6 88.61(17) . . ?
O1 In5 O11 83.79(18) 5_666 5_666 ?
O3 In5 O1 91.53(16) . 5_666 ?
O3 In5 O11 92.44(16) . 5_666 ?
O5 In5 O1 169.0(2) . 5_666 ?
O5 In5 O3 89.74(18) . . ?
O5 In5 O11 85.2(2) . 5_666 ?
O5 In5 O12 90.5(2) . . ?
O8 In5 O1 86.28(18) . 5_666 ?
O8 In5 O3 91.10(17) . . ?
O8 In5 O5 104.6(2) . . ?
O8 In5 O11 169.55(17) . 5_666 ?
O8 In5 O12 93.10(18) . . ?
O12 In5 O1 87.46(18) . 5_666 ?
O12 In5 O3 175.61(17) . . ?
O12 In5 O11 83.20(17) . 5_666 ?
C1 Fe1 C18 40.7(3) . . ?
C8 Fe1 C1 157.7(3) . . ?
C8 Fe1 C12 68.3(3) . . ?
C8 Fe1 C14 41.0(2) . . ?
C8 Fe1 C15 125.0(3) . . ?
C8 Fe1 C16 40.6(3) . . ?
C8 Fe1 C17 68.0(3) . . ?
C8 Fe1 C18 160.6(3) . . ?
C10 Fe1 C1 40.4(3) . . ?
C10 Fe1 C8 123.0(3) . . ?
C10 Fe1 C12 121.4(3) . . ?
C10 Fe1 C13 41.4(3) . . ?
C10 Fe1 C14 106.1(3) . . ?
C10 Fe1 C15 68.5(3) . . ?
C10 Fe1 C16 160.1(3) . . ?
C10 Fe1 C17 157.5(3) . . ?
C10 Fe1 C18 67.9(3) . . ?
C12 Fe1 C1 105.7(3) . . ?
C12 Fe1 C15 158.2(3) . . ?
C12 Fe1 C18 122.1(3) . . ?
C13 Fe1 C1 68.6(3) . . ?
C13 Fe1 C8 109.0(3) . . ?
C13 Fe1 C12 159.1(3) . . ?
C13 Fe1 C14 123.6(3) . . ?
C13 Fe1 C15 40.2(3) . . ?
C13 Fe1 C16 124.3(3) . . ?
C13 Fe1 C17 159.7(3) . . ?
C13 Fe1 C18 67.5(3) . . ?
C14 Fe1 C1 120.5(3) . . ?
C14 Fe1 C12 40.7(3) . . ?
C14 Fe1 C15 160.5(3) . . ?
C14 Fe1 C16 68.7(3) . . ?
C14 Fe1 C18 157.2(3) . . ?
C15 Fe1 C1 68.3(3) . . ?
C15 Fe1 C18 40.0(3) . . ?
C16 Fe1 C1 158.9(3) . . ?
C16 Fe1 C12 68.0(3) . . ?
C16 Fe1 C15 109.6(3) . . ?
C16 Fe1 C18 124.2(3) . . ?
C17 Fe1 C1 122.2(3) . . ?
C17 Fe1 C12 40.3(4) . . ?
C17 Fe1 C14 68.3(3) . . ?
C17 Fe1 C15 123.9(4) . . ?
C17 Fe1 C16 40.3(3) . . ?
C17 Fe1 C18 108.3(4) . . ?
C2 Fe2 C2 110.4(4) 6_565 . ?
C2 Fe2 C6 160.4(3) . 6_565 ?
C2 Fe2 C6 68.3(3) 6_565 6_565 ?
C2 Fe2 C6 160.4(3) 6_565 . ?
C2 Fe2 C6 68.3(3) . . ?
C2 Fe2 C7 126.2(3) 6_565 . ?
C2 Fe2 C7 40.4(3) 6_565 6_565 ?
C2 Fe2 C7 126.2(3) . 6_565 ?
C2 Fe2 C7 40.4(3) . . ?
C3 Fe2 C2 124.2(3) 6_565 . ?
C3 Fe2 C2 124.2(3) . 6_565 ?
C3 Fe2 C2 41.7(2) . . ?
C3 Fe2 C2 41.7(2) 6_565 6_565 ?
C3 Fe2 C3 105.6(4) 6_565 . ?
C3 Fe2 C6 68.9(3) 6_565 6_565 ?
C3 Fe2 C6 155.7(3) 6_565 . ?
C3 Fe2 C6 68.8(3) . . ?
C3 Fe2 C6 155.7(3) . 6_565 ?
C3 Fe2 C7 161.9(3) . 6_565 ?
C3 Fe2 C7 68.9(3) 6_565 6_565 ?
C3 Fe2 C7 68.9(3) . . ?
C3 Fe2 C7 161.9(3) 6_565 . ?
C6 Fe2 C6 106.0(4) 6_565 . ?
C7 Fe2 C6 40.1(3) . . ?
C7 Fe2 C6 123.4(3) . 6_565 ?
C7 Fe2 C6 123.4(3) 6_565 . ?
C7 Fe2 C6 40.1(3) 6_565 6_565 ?
C7 Fe2 C7 110.8(4) 6_565 . ?
C9 Fe2 C2 158.8(3) 6_565 . ?
C9 Fe2 C2 68.7(3) . . ?
C9 Fe2 C2 158.8(3) . 6_565 ?
C9 Fe2 C2 68.7(3) 6_565 6_565 ?
C9 Fe2 C3 40.8(3) . . ?
C9 Fe2 C3 40.8(3) 6_565 6_565 ?
C9 Fe2 C3 120.0(3) 6_565 . ?
C9 Fe2 C3 120.0(3) . 6_565 ?
C9 Fe2 C6 40.5(3) . . ?
C9 Fe2 C6 120.0(3) . 6_565 ?
C9 Fe2 C6 120.0(3) 6_565 . ?
C9 Fe2 C6 40.5(3) 6_565 6_565 ?
C9 Fe2 C7 67.8(3) 6_565 6_565 ?
C9 Fe2 C7 157.1(3) . 6_565 ?
C9 Fe2 C7 67.8(3) . . ?
C9 Fe2 C7 157.1(3) 6_565 . ?
C9 Fe2 C9 104.2(4) 6_565 . ?
C11 O1 In5 133.1(4) . 5_666 ?
In4 O2 In4 100.8(2) 6_565 . ?
C27 O2 In4 120.1(3) . 6_565 ?
C27 O2 In4 120.1(3) . . ?
In1 O3 In2 97.74(15) 5_666 5_666 ?
In1 O3 In2 97.74(15) 5_666 6_565 ?
In1 O3 In2 97.74(15) 5_666 2_656 ?
In1 O3 In2 97.74(15) 5_666 . ?
In2 O3 In2 0.0 6_565 2_656 ?
In2 O3 In2 0.0 . 5_666 ?
In2 O3 In2 0.0 . 2_656 ?
In2 O3 In2 0.0 . 6_565 ?
In2 O3 In2 0.0 5_666 6_565 ?
In2 O3 In2 0.0 5_666 2_656 ?
In4 O3 In1 98.57(16) 5_666 5_666 ?
In4 O3 In2 97.78(15) 5_666 . ?
In4 O3 In2 97.78(15) 5_666 5_666 ?
In4 O3 In2 97.78(15) 5_666 6_565 ?
In4 O3 In2 97.78(15) 5_666 2_656 ?
In5 O3 In1 115.95(17) . 5_666 ?
In5 O3 In2 126.35(18) . 6_565 ?
In5 O3 In2 126.35(18) . . ?
In5 O3 In2 126.35(18) . 5_666 ?
In5 O3 In2 126.35(18) . 2_656 ?
In5 O3 In4 115.48(19) . 5_666 ?
In2 O4 In2 0.0 2_656 5_666 ?
In2 O4 In2 0.0 5_666 6_565 ?
In2 O4 In2 0.0 2_656 6_565 ?
In2 O4 In2 0.0 . 6_565 ?
In2 O4 In2 0.0 . 2_656 ?
In2 O4 In2 0.0 . 5_666 ?
In3 O4 In2 127.0(3) . 6_565 ?
In3 O4 In2 127.0(3) . 5_666 ?
In3 O4 In2 127.0(3) . 2_656 ?
In3 O4 In2 127.0(3) . . ?
In3 O4 In4 114.84(19) . 6_565 ?
In3 O4 In4 114.84(19) . . ?
In4 O4 In2 98.11(18) 6_565 2_656 ?
In4 O4 In2 98.11(18) . . ?
In4 O4 In2 98.11(18) . 2_656 ?
In4 O4 In2 98.11(18) . 5_666 ?
In4 O4 In2 98.11(18) 6_565 . ?
In4 O4 In2 98.11(18) 6_565 5_666 ?
In4 O4 In2 98.11(18) 6_565 6_565 ?
In4 O4 In2 98.11(18) . 6_565 ?
In4 O4 In4 99.2(2) . 6_565 ?
In5 O5 In5 133.2(3) 6_565 . ?
In1 O6 In1 0.00(3) 2_656 . ?
In4 O6 In1 100.38(16) . . ?
In4 O6 In1 100.38(16) . 2_656 ?
C19 O6 In1 122.9(5) . 2_656 ?
C19 O6 In1 122.9(5) . . ?
C19 O6 In4 118.9(5) . . ?
C4 O7 In4 126.9(5) . . ?
In5 O8 In3 134.5(2) . . ?
In1 O9 In1 0.000(18) 2_656 . ?
C11 O9 In1 123.2(4) . 2_656 ?
C11 O9 In1 123.2(4) . . ?
C5 O10 In4 124.1(4) . . ?
C5 O11 In5 133.2(4) . 5_666 ?
C26 O12 In5 131.2(7) . . ?
C4 O13 In3 130.0(4) . . ?
In3 O14 H14A 130.1 . . ?
In3 O14 H14B 130.4 . . ?
H14A O14 H14B 99.5 . . ?
Fe1 C1 H1 126.1 . . ?
C10 C1 Fe1 68.9(4) . . ?
C10 C1 H1 126.4 . . ?
C10 C1 C18 107.2(6) . . ?
C18 C1 Fe1 70.2(5) . . ?
C18 C1 H1 126.4 . . ?
C3 C2 Fe2 69.0(4) . . ?
C3 C2 C4 125.3(6) . . ?
C4 C2 Fe2 121.6(4) . . ?
C7 C2 Fe2 70.2(4) . . ?
C7 C2 C3 107.6(6) . . ?
C7 C2 C4 126.8(6) . . ?
Fe2 C3 H3 125.9 . . ?
C2 C3 Fe2 69.3(3) . . ?
C2 C3 H3 126.8 . . ?
C9 C3 Fe2 69.5(4) . . ?
C9 C3 C2 106.4(6) . . ?
C9 C3 H3 126.8 . . ?
O7 C4 O13 124.9(6) . . ?
O7 C4 C2 116.1(6) . . ?
O13 C4 C2 119.0(5) . . ?
O10 C5 C8 116.5(6) . . ?
O11 C5 O10 124.5(6) . . ?
O11 C5 C8 119.1(5) . . ?
Fe2 C6 H6 126.8 . . ?
C7 C6 Fe2 69.6(4) . . ?
C7 C6 H6 126.3 . . ?
C7 C6 C9 107.4(6) . . ?
C9 C6 Fe2 68.8(4) . . ?
C9 C6 H6 126.3 . . ?
Fe2 C7 H7 126.5 . . ?
C2 C7 Fe2 69.4(4) . . ?
C2 C7 H7 125.4 . . ?
C6 C7 Fe2 70.3(4) . . ?
C6 C7 C2 109.2(6) . . ?
C6 C7 H7 125.4 . . ?
C5 C8 Fe1 122.2(5) . . ?
C14 C8 Fe1 69.7(4) . . ?
C14 C8 C5 124.6(6) . . ?
C16 C8 Fe1 69.9(4) . . ?
C16 C8 C5 127.1(6) . . ?
C16 C8 C14 108.2(6) . . ?
Fe2 C9 H9 126.0 . . ?
C3 C9 Fe2 69.7(4) . . ?
C3 C9 H9 125.3 . . ?
C6 C9 Fe2 70.7(4) . . ?
C6 C9 C3 109.4(6) . . ?
C6 C9 H9 125.3 . . ?
Fe1 C10 H10 125.4 . . ?
C1 C10 Fe1 70.7(5) . . ?
C1 C10 H10 126.0 . . ?
C1 C10 C13 108.0(6) . . ?
C13 C10 Fe1 69.5(4) . . ?
C13 C10 H10 126.0 . . ?
O1 C11 O9 124.6(6) . . ?
O1 C11 C13 118.9(6) . . ?
O9 C11 C13 116.5(6) . . ?
Fe1 C12 H12 126.5 . . ?
C14 C12 Fe1 69.5(4) . . ?
C14 C12 H12 125.9 . . ?
C17 C12 Fe1 69.7(5) . . ?
C17 C12 H12 125.9 . . ?
C17 C12 C14 108.3(6) . . ?
C10 C13 Fe1 69.1(4) . . ?
C10 C13 C11 124.5(6) . . ?
C11 C13 Fe1 123.5(5) . . ?
C15 C13 Fe1 70.6(4) . . ?
C15 C13 C10 108.0(6) . . ?
C15 C13 C11 127.5(6) . . ?
Fe1 C14 H14 126.0 . . ?
C8 C14 Fe1 69.3(4) . . ?
C8 C14 H14 126.5 . . ?
C12 C14 Fe1 69.8(4) . . ?
C12 C14 C8 107.0(6) . . ?
C12 C14 H14 126.5 . . ?
Fe1 C15 H15 125.9 . . ?
C13 C15 Fe1 69.3(4) . . ?
C13 C15 H15 125.8 . . ?
C13 C15 C18 108.3(6) . . ?
C18 C15 Fe1 70.6(4) . . ?
C18 C15 H15 125.8 . . ?
Fe1 C16 H16 126.2 . . ?
C8 C16 Fe1 69.5(4) . . ?
C8 C16 H16 126.1 . . ?
C17 C16 Fe1 69.8(5) . . ?
C17 C16 C8 107.8(7) . . ?
C17 C16 H16 126.1 . . ?
Fe1 C17 H17 126.0 . . ?
C12 C17 Fe1 70.1(5) . . ?
C12 C17 H17 125.6 . . ?
C16 C17 Fe1 69.9(5) . . ?
C16 C17 C12 108.8(7) . . ?
C16 C17 H17 125.6 . . ?
Fe1 C18 H18 127.2 . . ?
C1 C18 Fe1 69.1(4) . . ?
C1 C18 H18 125.8 . . ?
C15 C18 Fe1 69.5(4) . . ?
C15 C18 C1 108.5(6) . . ?
C15 C18 H18 125.8 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C25 120.0 . . ?
C25 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C22 118.3(9) . 2_757 ?
C21 C22 C23 120.0 . . ?
C23 C22 C22 121.6(9) . 2_757 ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C26 115.3(7) . . ?
C24 C25 C20 120.0 . . ?
C24 C25 C26 124.5(7) . . ?
O12 C26 O15 124.3(13) . . ?
O12 C26 C25 121.5(11) . . ?
O15 C26 C25 113.9(11) . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
In1 O9 C11 O1 1.1(9) 2_656 . . . ?
In1 O9 C11 O1 1.1(9) . . . . ?
In1 O9 C11 C13 -178.2(4) . . . . ?
In1 O9 C11 C13 -178.2(4) 2_656 . . . ?
In3 O13 C4 O7 -51.4(8) . . . . ?
In3 O13 C4 C2 128.8(5) . . . . ?
In4 O7 C4 O13 -2.3(9) . . . . ?
In4 O7 C4 C2 177.5(4) . . . . ?
In4 O10 C5 O11 -2.8(9) . . . . ?
In4 O10 C5 C8 177.6(4) . . . . ?
In5 O1 C11 O9 57.5(9) 5_666 . . . ?
In5 O1 C11 C13 -123.2(6) 5_666 . . . ?
In5 O11 C5 O10 -54.4(9) 5_666 . . . ?
In5 O11 C5 C8 125.1(5) 5_666 . . . ?
In5 O12 C26 O15 -3(2) . . . . ?
In5 O12 C26 C25 -177.3(8) . . . . ?
Fe1 C1 C10 C13 -59.7(5) . . . . ?
Fe1 C1 C18 C15 58.4(6) . . . . ?
Fe1 C8 C14 C12 -59.9(5) . . . . ?
Fe1 C8 C16 C17 59.5(6) . . . . ?
Fe1 C10 C13 C11 117.1(7) . . . . ?
Fe1 C10 C13 C15 -60.1(5) . . . . ?
Fe1 C12 C14 C8 59.6(5) . . . . ?
Fe1 C12 C17 C16 -59.4(6) . . . . ?
Fe1 C13 C15 C18 -60.0(6) . . . . ?
Fe1 C15 C18 C1 -58.2(6) . . . . ?
Fe1 C16 C17 C12 59.5(7) . . . . ?
Fe2 C2 C3 C9 -59.9(4) . . . . ?
Fe2 C2 C4 O7 95.3(6) . . . . ?
Fe2 C2 C4 O13 -84.9(6) . . . . ?
Fe2 C2 C7 C6 59.2(5) . . . . ?
Fe2 C3 C9 C6 -59.7(5) . . . . ?
Fe2 C6 C7 C2 -58.6(4) . . . . ?
Fe2 C6 C9 C3 59.1(5) . . . . ?
O1 C11 C13 Fe1 84.7(8) . . . . ?
O1 C11 C13 C10 -1.6(11) . . . . ?
O1 C11 C13 C15 175.1(7) . . . . ?
O9 C11 C13 Fe1 -96.0(6) . . . . ?
O9 C11 C13 C10 177.7(7) . . . . ?
O9 C11 C13 C15 -5.6(11) . . . . ?
O10 C5 C8 Fe1 95.2(7) . . . . ?
O10 C5 C8 C14 -178.5(7) . . . . ?
O10 C5 C8 C16 7.1(10) . . . . ?
O11 C5 C8 Fe1 -84.4(7) . . . . ?
O11 C5 C8 C14 1.9(10) . . . . ?
O11 C5 C8 C16 -172.5(7) . . . . ?
C1 C10 C13 Fe1 60.5(6) . . . . ?
C1 C10 C13 C11 177.5(7) . . . . ?
C1 C10 C13 C15 0.3(9) . . . . ?
C2 C3 C9 Fe2 59.8(4) . . . . ?
C2 C3 C9 C6 0.1(7) . . . . ?
C3 C2 C4 O7 -179.3(6) . . . . ?
C3 C2 C4 O13 0.6(9) . . . . ?
C3 C2 C7 Fe2 -59.1(4) . . . . ?
C3 C2 C7 C6 0.1(7) . . . . ?
C4 C2 C3 Fe2 -114.6(6) . . . . ?
C4 C2 C3 C9 -174.6(6) . . . . ?
C4 C2 C7 Fe2 115.2(6) . . . . ?
C4 C2 C7 C6 174.4(6) . . . . ?
C5 C8 C14 Fe1 -115.8(7) . . . . ?
C5 C8 C14 C12 -175.7(7) . . . . ?
C5 C8 C16 Fe1 115.7(7) . . . . ?
C5 C8 C16 C17 175.3(7) . . . . ?
C7 C2 C3 Fe2 59.8(4) . . . . ?
C7 C2 C3 C9 -0.1(7) . . . . ?
C7 C2 C4 O7 7.3(9) . . . . ?
C7 C2 C4 O13 -172.8(6) . . . . ?
C7 C6 C9 Fe2 -59.1(5) . . . . ?
C7 C6 C9 C3 -0.1(8) . . . . ?
C8 C16 C17 Fe1 -59.3(6) . . . . ?
C8 C16 C17 C12 0.1(10) . . . . ?
C9 C6 C7 Fe2 58.6(5) . . . . ?
C9 C6 C7 C2 0.0(7) . . . . ?
C10 C1 C18 Fe1 -59.2(6) . . . . ?
C10 C1 C18 C15 -0.7(10) . . . . ?
C10 C13 C15 Fe1 59.2(5) . . . . ?
C10 C13 C15 C18 -0.8(9) . . . . ?
C11 C13 C15 Fe1 -117.9(7) . . . . ?
C11 C13 C15 C18 -177.9(7) . . . . ?
C13 C15 C18 Fe1 59.2(5) . . . . ?
C13 C15 C18 C1 0.9(9) . . . . ?
C14 C8 C16 Fe1 -59.4(5) . . . . ?
C14 C8 C16 C17 0.1(9) . . . . ?
C14 C12 C17 Fe1 59.0(6) . . . . ?
C14 C12 C17 C16 -0.4(10) . . . . ?
C16 C8 C14 Fe1 59.5(5) . . . . ?
C16 C8 C14 C12 -0.4(8) . . . . ?
C17 C12 C14 Fe1 -59.1(6) . . . . ?
C17 C12 C14 C8 0.5(9) . . . . ?
C18 C1 C10 Fe1 60.0(6) . . . . ?
C18 C1 C10 C13 0.3(9) . . . . ?
C20 C21 C22 C22 177.0(5) . . . 2_757 ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C25 C26 O12 10.2(17) . . . . ?
C20 C25 C26 O15 -165.0(11) . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C20 C25 C26 176.3(11) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C22 C23 C24 -176.9(5) 2_757 . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C23 C24 C25 C26 -175.9(12) . . . . ?
C24 C25 C26 O12 -173.7(10) . . . . ?
C24 C25 C26 O15 11.1(17) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?

_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 -0.282 0.138 -0.276 1987.2 467.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.840
_oxdiff_exptl_absorpt_empirical_full_min 0.704
####################################################################### 
# 
# 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_5-12-18_auto
_database_code_depnum_ccdc_archive 'CCDC 2281561'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT305_5-12-18_auto        
;
PROBLEM: Isolated Hydrogen Atom   (Outside Bond Range ??)       H20A Check
RESPONSE: O atom represents disordered solvent
;
# Added during the CSD deposition process: Friday 14 July 2023 02:32 AM
# end Validation Reply Form

_audit_creation_date             2023-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H78 Fe6 In13 O48'
_chemical_formula_sum            'C78 H78 Fe6 In13 O48'
_chemical_formula_weight         3611.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In Fe C N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1337 3.9104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.0443(7)
_cell_length_b                   14.9493(3)
_cell_length_c                   28.0793(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.153(2)
_cell_angle_gamma                90
_cell_volume                     13415.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.3340
_cell_measurement_theta_min      3.1130
_shelx_estimated_absorpt_T_max   0.281
_shelx_estimated_absorpt_T_min   0.258
_exptl_absorpt_coefficient_mu    15.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6892
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39412
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        50.637
_diffrn_reflns_theta_max         50.637
_diffrn_reflns_theta_min         3.114
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  70.00   0.50    0.05    --   53.03 -63.00  38.00  180
  2  ω     56.00 119.00   0.50    0.05    --   53.03  63.00 175.00  126
  3  ω     79.00 125.00   0.50    0.05    --   53.03 125.00  90.00   92
  4  ω     79.00 125.00   0.50    0.05    --   53.03 125.00  30.00   92
  5  ω     80.00 121.00   0.50    0.05    --   53.03 125.00-120.00   82
  6  ω     26.00  51.00   0.50    0.05    --   -0.94  63.00 175.00   50
  7  ω    -73.00  18.00   0.50    0.05    --  -54.91  63.00 175.00  182
  8  ω    -28.00  -3.00   0.50    0.05    --   -0.94 -63.00  38.00   50
  9  ω   -106.00 -81.00   0.50    0.05    --  -54.91 -63.00  38.00   50
 10  ω    -87.00 -45.00   0.50    0.05    --  -54.91 -38.00-120.00   84
 11  ω   -128.00-102.00   0.50    0.05    --  -54.91 -38.00-120.00   52
 12  ω   -116.00 -79.00   0.50    0.05    --  -54.91-125.00-150.00   74
 13  ω   -127.00-102.00   0.50    0.05    --  -54.91-125.00-180.00   50
 14  ω   -113.00 -88.00   0.50    0.05    --  -54.91-125.00 -30.00   50
 15  ω   -112.00 -85.00   0.50    0.05    --  -54.91-125.00 150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0370409000
_diffrn_orient_matrix_UB_12      0.0210283000
_diffrn_orient_matrix_UB_13      -0.0222136000
_diffrn_orient_matrix_UB_21      -0.0185415000
_diffrn_orient_matrix_UB_22      -0.0625760000
_diffrn_orient_matrix_UB_23      0.0252871000
_diffrn_orient_matrix_UB_31      -0.0062733000
_diffrn_orient_matrix_UB_32      0.0604872000
_diffrn_orient_matrix_UB_33      0.0339548000
_diffrn_oxdiff_digest_frames     
;
016d9334ba46876be9dc8b807dd9096bd9012680a00
;
_diffrn_oxdiff_digest_hkl        
;
01403414fd31ec804ccd65845cc3bcb364865a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7991
_reflns_number_total             10636
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     49.54
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.496
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10636
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.111
_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)+(0.0770P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1396
_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,H) groups
2. Restrained distances
 H20B-O20
 1 with sigma of 0.02
 O20-H20A
 1 with sigma of 0.02
3.a Rotating group:
 O20(H20A,H20B), O23(H23A,H23B), O24(H24A,H24B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C11(H11), C14(H14), C15(H15), C16(H16), C18(H18), C20(H20),
 C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_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
In1 In 0.70666(2) 0.58218(4) 0.43588(2) 0.03872(16) Uani 1 1 d . . . . .
In2 In 0.750000 0.750000 0.500000 0.03392(19) Uani 1 2 d S T P . .
In3 In 0.70336(2) 0.82930(4) 0.59402(2) 0.03859(16) Uani 1 1 d . . . . .
In4 In 0.66040(2) 0.66110(4) 0.53002(2) 0.03945(16) Uani 1 1 d . . . . .
In5 In 0.75100(2) 0.89431(4) 0.38325(2) 0.04079(17) Uani 1 1 d . . . . .
In6 In 0.64751(2) 0.79211(4) 0.41900(2) 0.04244(17) Uani 1 1 d . . . . .
In7 In 0.69780(2) 0.98624(4) 0.49273(2) 0.04313(17) Uani 1 1 d . . . . .
Fe1 Fe 0.80617(5) 0.28747(8) 0.37650(5) 0.0575(4) Uani 1 1 d . . . . .
Fe2 Fe 0.63434(4) 0.57901(9) 0.72556(5) 0.0501(4) Uani 1 1 d . . . . .
Fe3 Fe 0.52892(4) 0.57670(10) 0.38420(5) 0.0561(4) Uani 1 1 d . . . . .
O1 O 0.7244(2) 0.4535(4) 0.4102(2) 0.0564(16) Uani 1 1 d . . . . .
O2 O 0.73163(15) 0.8801(3) 0.53048(18) 0.0348(12) Uani 1 1 d . . . . .
O3 O 0.72111(15) 0.7012(3) 0.56371(18) 0.0360(12) Uani 1 1 d . . . . .
O4 O 0.68816(15) 0.7102(3) 0.46585(17) 0.0344(12) Uani 1 1 d . . . . .
O5 O 0.68356(16) 0.5383(3) 0.50216(18) 0.0400(13) Uani 1 1 d . . . . .
O6 O 0.64597(16) 0.7939(3) 0.55328(19) 0.0405(13) Uani 1 1 d . . . . .
O7 O 0.73394(17) 0.6431(3) 0.37659(18) 0.0431(14) Uani 1 1 d . . . . .
O8 O 0.68937(18) 0.5354(4) 0.6168(2) 0.0465(14) Uani 1 1 d . . . . .
O9 O 0.67534(18) 0.7795(4) 0.6562(2) 0.0505(15) Uani 1 1 d . . . . .
O10 O 0.64725(18) 0.5482(4) 0.3996(2) 0.0504(15) Uani 1 1 d . . . . .
O11 O 0.73932(18) 0.9827(3) 0.4378(2) 0.0494(15) Uani 1 1 d . . . . .
O12 O 0.7616(2) 0.4101(4) 0.4759(2) 0.0572(17) Uani 1 1 d . . . . .
O13 O 0.65131(17) 0.8968(3) 0.4690(2) 0.0486(15) Uani 1 1 d . . . . .
O14 O 0.72716(18) 0.6840(4) 0.6751(2) 0.0481(14) Uani 1 1 d . . . . .
O15 O 0.8155(2) 0.5429(4) 0.3796(2) 0.0544(16) Uani 1 1 d . . . . .
O16 O 0.63150(19) 0.6094(4) 0.5912(2) 0.0548(16) Uani 1 1 d . . . . .
O17 O 0.60057(18) 0.6280(4) 0.4948(2) 0.0504(15) Uani 1 1 d . . . . .
O18 O 0.69491(18) 0.8226(4) 0.3758(2) 0.0612(18) Uani 1 1 d . . . . .
O19 O 0.63237(18) 0.6816(4) 0.3699(2) 0.0538(16) Uani 1 1 d . . . . .
O20 O 0.7293(2) 0.9882(4) 0.3276(2) 0.0688(19) Uani 1 1 d D . . . .
H20A H 0.690576 1.014185 0.308998 0.103 Uiso 1 1 d DGR . . . .
H20B H 0.748876 1.044420 0.297766 0.103 Uiso 1 1 d DGR . . . .
O21 O 0.84087(19) 0.4853(4) 0.4488(2) 0.0576(17) Uani 1 1 d . . . . .
O22 O 0.59020(18) 0.7502(4) 0.4517(2) 0.0554(16) Uani 1 1 d . . . . .
O23 O 0.6054(2) 0.8768(5) 0.3720(3) 0.090(2) Uani 1 1 d . . . . .
H23A H 0.585219 0.910103 0.380214 0.135 Uiso 1 1 d GR . . . .
H23B H 0.605428 0.883660 0.341594 0.135 Uiso 1 1 d GR . . . .
O24 O 0.6622(3) 1.0951(5) 0.4511(4) 0.108(3) Uani 1 1 d . . . . .
H24A H 0.669239 1.162977 0.449691 0.162 Uiso 1 1 d GR . . . .
H24B H 0.634732 1.090295 0.428646 0.162 Uiso 1 1 d GR . . . .
C1 C 0.8469(5) 0.2856(8) 0.3229(5) 0.102(5) Uani 1 1 d . . . . .
H1 H 0.843977 0.254343 0.294191 0.123 Uiso 1 1 calc R . . . .
C2 C 0.6518(3) 0.5582(6) 0.6201(3) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.6934(3) 0.7185(6) 0.6824(3) 0.046(2) Uani 1 1 d . . . . .
C4 C 0.6238(3) 0.6007(6) 0.3763(3) 0.043(2) Uani 1 1 d . . . . .
C5 C 0.5800(3) 0.6738(6) 0.4657(3) 0.047(2) Uani 1 1 d . . . . .
C6 C 0.6874(3) 0.6261(6) 0.7607(3) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.713499 0.598710 0.761684 0.063 Uiso 1 1 calc R . . . .
C7 C 0.7466(3) 0.3991(5) 0.4338(3) 0.045(2) Uani 1 1 d . . . . .
C8 C 0.6710(3) 0.6903(6) 0.7244(3) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.7535(3) 0.3113(5) 0.4116(3) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.6306(3) 0.5199(6) 0.6601(3) 0.053(2) Uani 1 1 d . . . . .
C11 C 0.6494(3) 0.4605(6) 0.6953(3) 0.060(3) Uani 1 1 d . . . . .
H11 H 0.676085 0.436070 0.695235 0.072 Uiso 1 1 calc R . . . .
C12 C 0.8314(3) 0.4817(6) 0.4031(4) 0.051(2) Uani 1 1 d . . . . .
C13 C 0.5840(3) 0.5679(6) 0.3528(3) 0.045(2) Uani 1 1 d . . . . .
C14 C 0.6574(3) 0.6130(7) 0.7934(3) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.660321 0.576495 0.820291 0.080 Uiso 1 1 calc R . . . .
C15 C 0.5551(3) 0.6210(8) 0.3249(3) 0.068(3) Uani 1 1 d . . . . .
H15 H 0.558094 0.680454 0.315939 0.081 Uiso 1 1 calc R . . . .
C16 C 0.7757(3) 0.2385(6) 0.4326(4) 0.070(3) Uani 1 1 d . . . . .
H16 H 0.785359 0.235293 0.464611 0.084 Uiso 1 1 calc R . . . .
C17 C 0.5382(3) 0.6377(7) 0.4478(3) 0.055(2) Uani 1 1 d . . . . .
C18 C 0.5668(3) 0.4817(7) 0.3580(3) 0.064(3) Uani 1 1 d . . . . .
H18 H 0.579086 0.434386 0.375340 0.077 Uiso 1 1 calc R . . . .
C19 C 0.8431(3) 0.3967(5) 0.3797(3) 0.050(2) Uani 1 1 d . . . . .
C20 C 0.5221(3) 0.5530(7) 0.4556(3) 0.066(3) Uani 1 1 d . . . . .
H20 H 0.535285 0.509705 0.475190 0.080 Uiso 1 1 calc R . . . .
C21 C 0.6209(4) 0.6659(7) 0.7786(3) 0.069(3) Uani 1 1 d . . . . .
H21 H 0.596104 0.668108 0.793801 0.083 Uiso 1 1 calc R . . . .
C22 C 0.6578(4) 0.4544(7) 0.5022(4) 0.082(3) Uani 1 1 d . . . . .
H22A H 0.636008 0.457164 0.476937 0.123 Uiso 1 1 calc GR . . . .
H22B H 0.645563 0.448802 0.532306 0.123 Uiso 1 1 calc GR . . . .
H22C H 0.675327 0.403556 0.497496 0.123 Uiso 1 1 calc GR . . . .
C23 C 0.6297(3) 0.7145(7) 0.7359(4) 0.066(3) Uani 1 1 d . . . . .
H23 H 0.611779 0.754229 0.719056 0.079 Uiso 1 1 calc R . . . .
C24 C 0.4839(3) 0.5424(8) 0.4302(4) 0.077(3) Uani 1 1 d . . . . .
H24 H 0.467423 0.491174 0.429110 0.092 Uiso 1 1 calc R . . . .
C25 C 0.5072(3) 0.6859(8) 0.4157(3) 0.066(3) Uani 1 1 d . . . . .
H25 H 0.508595 0.744104 0.404226 0.079 Uiso 1 1 calc R . . . .
C26 C 0.7815(4) 0.1714(7) 0.3987(5) 0.091(4) Uani 1 1 d . . . . .
H26 H 0.796664 0.118699 0.403405 0.109 Uiso 1 1 calc R . . . .
C27 C 0.7439(4) 0.2880(7) 0.3632(4) 0.078(3) Uani 1 1 d . . . . .
H27 H 0.729775 0.323124 0.339923 0.094 Uiso 1 1 calc R . . . .
C28 C 0.5276(3) 0.4812(9) 0.3319(4) 0.078(3) Uani 1 1 d . . . . .
H28 H 0.509675 0.432422 0.327965 0.093 Uiso 1 1 calc R . . . .
C29 C 0.5854(4) 0.4962(9) 0.7178(4) 0.097(5) Uani 1 1 d . . . . .
H29 H 0.562023 0.498938 0.735488 0.116 Uiso 1 1 calc R . . . .
C30 C 0.5206(3) 0.5641(10) 0.3135(4) 0.083(4) Uani 1 1 d . . . . .
H30 H 0.496292 0.581249 0.295691 0.100 Uiso 1 1 calc R . . . .
C31 C 0.7261(4) 0.6081(8) 0.3279(4) 0.096(4) Uani 1 1 d . . . . .
H31A H 0.711001 0.651800 0.308392 0.144 Uiso 1 1 calc GR . . . .
H31B H 0.709815 0.554214 0.328689 0.144 Uiso 1 1 calc GR . . . .
H31C H 0.752247 0.595307 0.314708 0.144 Uiso 1 1 calc GR . . . .
C32 C 0.4748(3) 0.6224(10) 0.4067(4) 0.095(4) Uani 1 1 d . . . . .
H32 H 0.450518 0.632949 0.387341 0.113 Uiso 1 1 calc R . . . .
C33 C 0.7602(4) 0.1994(8) 0.3572(6) 0.101(5) Uani 1 1 d . . . . .
H33 H 0.756868 0.166028 0.329191 0.121 Uiso 1 1 calc R . . . .
C34 C 0.8659(3) 0.3234(7) 0.3995(5) 0.079(3) Uani 1 1 d . . . . .
H34 H 0.878219 0.319987 0.430452 0.095 Uiso 1 1 calc R . . . .
C35 C 0.5891(3) 0.5454(8) 0.6737(3) 0.075(3) Uani 1 1 d . . . . .
H35 H 0.569738 0.583619 0.657997 0.090 Uiso 1 1 calc R . . . .
C36 C 0.8315(4) 0.3738(7) 0.3318(4) 0.081(4) Uani 1 1 d . . . . .
H36 H 0.816476 0.409875 0.309649 0.097 Uiso 1 1 calc R . . . .
C37 C 0.6202(4) 0.4451(8) 0.7306(4) 0.074(3) Uani 1 1 d . . . . .
H37 H 0.623954 0.407851 0.757051 0.088 Uiso 1 1 calc R . . . .
C38 C 0.6046(4) 0.8120(8) 0.5717(5) 0.105(4) Uani 1 1 d . . . . .
H38A H 0.595961 0.761066 0.589363 0.158 Uiso 1 1 calc GR . . . .
H38B H 0.584406 0.823208 0.545403 0.158 Uiso 1 1 calc GR . . . .
H38C H 0.606562 0.863386 0.592217 0.158 Uiso 1 1 calc GR . . . .
C39 C 0.8667(4) 0.2567(9) 0.3647(6) 0.108(5) Uani 1 1 d . . . . .
H39 H 0.878967 0.200681 0.369394 0.129 Uiso 1 1 calc R . . . .


_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
In1 O1 2.146(6) . ?
In1 O2 2.202(5) 7_666 ?
In1 O4 2.189(5) . ?
In1 O5 2.154(5) . ?
In1 O7 2.139(5) . ?
In1 O10 2.154(5) . ?
In2 In2 0.0000 7_666 ?
In2 In3 3.3437(6) 7_666 ?
In2 In4 3.3272(6) 7_666 ?
In2 O2 2.221(5) . ?
In2 O2 2.221(5) 7_666 ?
In2 O3 2.198(5) 7_666 ?
In2 O3 2.198(5) . ?
In2 O4 2.220(5) 7_666 ?
In2 O4 2.219(5) . ?
In3 O2 2.194(5) . ?
In3 O3 2.188(5) . ?
In3 O6 2.160(5) . ?
In3 O7 2.156(5) 7_666 ?
In3 O9 2.152(6) . ?
In3 O15 2.152(6) 7_666 ?
In4 O3 2.184(5) . ?
In4 O4 2.193(5) . ?
In4 O5 2.149(5) . ?
In4 O6 2.150(5) . ?
In4 O16 2.154(6) . ?
In4 O17 2.150(6) . ?
In5 O3 2.205(5) 7_666 ?
In5 O8 2.181(6) 7_666 ?
In5 O11 2.078(5) . ?
In5 O14 2.170(6) 7_666 ?
In5 O18 2.090(5) . ?
In5 O20 2.177(6) . ?
In6 O4 2.163(5) . ?
In6 O13 2.100(5) . ?
In6 O18 2.062(6) . ?
In6 O19 2.184(6) . ?
In6 O22 2.203(6) . ?
In6 O23 2.215(6) . ?
In7 O2 2.156(5) . ?
In7 O11 2.109(6) . ?
In7 O12 2.169(6) 7_666 ?
In7 O13 2.075(5) . ?
In7 O21 2.169(6) 7_666 ?
In7 O24 2.265(8) . ?
Fe1 C1 2.064(13) . ?
Fe1 C9 2.047(10) . ?
Fe1 C16 2.047(11) . ?
Fe1 C19 2.015(9) . ?
Fe1 C26 2.023(11) . ?
Fe1 C27 2.004(11) . ?
Fe1 C33 2.020(11) . ?
Fe1 C34 2.046(10) . ?
Fe1 C36 2.013(11) . ?
Fe1 C39 2.044(13) . ?
Fe2 C6 2.029(9) . ?
Fe2 C8 2.038(8) . ?
Fe2 C10 2.036(8) . ?
Fe2 C11 2.038(10) . ?
Fe2 C14 2.057(9) . ?
Fe2 C21 2.044(10) . ?
Fe2 C23 2.054(10) . ?
Fe2 C29 1.997(10) . ?
Fe2 C35 2.043(9) . ?
Fe2 C37 2.059(11) . ?
Fe3 C13 2.035(9) . ?
Fe3 C15 2.030(10) . ?
Fe3 C17 2.009(9) . ?
Fe3 C18 2.041(10) . ?
Fe3 C20 2.064(10) . ?
Fe3 C24 2.069(11) . ?
Fe3 C25 2.006(10) . ?
Fe3 C28 2.047(11) . ?
Fe3 C30 1.994(11) . ?
Fe3 C32 2.007(11) . ?
O1 C7 1.241(10) . ?
O5 C22 1.502(11) . ?
O6 C38 1.483(13) . ?
O7 C31 1.469(11) . ?
O8 C2 1.260(10) . ?
O9 C3 1.283(10) . ?
O10 C4 1.239(10) . ?
O12 C7 1.255(10) . ?
O14 C3 1.230(10) . ?
O15 C12 1.220(10) . ?
O16 C2 1.260(10) . ?
O17 C5 1.222(10) . ?
O19 C4 1.256(9) . ?
O20 H20A 1.3684 . ?
O20 H20B 1.3691 . ?
O21 C12 1.298(11) . ?
O22 C5 1.259(9) . ?
O23 H23A 0.8611 . ?
O23 H23B 0.8601 . ?
O24 H24A 1.0405 . ?
O24 H24B 1.0464 . ?
C1 H1 0.9300 . ?
C1 C36 1.436(15) . ?
C1 C39 1.364(18) . ?
C2 C10 1.471(12) . ?
C3 C8 1.484(11) . ?
C4 C13 1.476(11) . ?
C5 C17 1.499(12) . ?
C6 H6 0.9300 . ?
C6 C8 1.470(12) . ?
C6 C14 1.390(13) . ?
C7 C9 1.476(11) . ?
C8 C23 1.433(13) . ?
C9 C16 1.406(12) . ?
C9 C27 1.416(13) . ?
C10 C11 1.429(12) . ?
C10 C35 1.462(14) . ?
C11 H11 0.9300 . ?
C11 C37 1.431(14) . ?
C12 C19 1.490(11) . ?
C13 C15 1.414(12) . ?
C13 C18 1.414(12) . ?
C14 H14 0.9300 . ?
C14 C21 1.448(14) . ?
C15 H15 0.9300 . ?
C15 C30 1.413(14) . ?
C16 H16 0.9300 . ?
C16 C26 1.405(15) . ?
C17 C20 1.389(13) . ?
C17 C25 1.480(13) . ?
C18 H18 0.9300 . ?
C18 C28 1.408(13) . ?
C19 C34 1.408(13) . ?
C19 C36 1.413(13) . ?
C20 H20 0.9300 . ?
C20 C24 1.381(13) . ?
C21 H21 0.9300 . ?
C21 C23 1.447(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C32 1.388(16) . ?
C25 H25 0.9300 . ?
C25 C32 1.415(14) . ?
C26 H26 0.9300 . ?
C26 C33 1.373(17) . ?
C27 H27 0.9300 . ?
C27 C33 1.439(14) . ?
C28 H28 0.9300 . ?
C28 C30 1.356(15) . ?
C29 H29 0.9300 . ?
C29 C35 1.451(15) . ?
C29 C37 1.377(16) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C39 1.398(15) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O2 97.0(2) . 7_666 ?
O1 In1 O4 176.9(2) . . ?
O1 In1 O5 97.7(2) . . ?
O1 In1 O10 82.8(2) . . ?
O4 In1 O2 82.59(18) . 7_666 ?
O5 In1 O2 93.53(19) . 7_666 ?
O5 In1 O4 79.32(18) . . ?
O5 In1 O10 89.4(2) . . ?
O7 In1 O1 89.2(2) . . ?
O7 In1 O2 79.62(19) . 7_666 ?
O7 In1 O4 93.70(19) . . ?
O7 In1 O5 170.86(19) . . ?
O7 In1 O10 97.4(2) . . ?
O10 In1 O2 177.0(2) . 7_666 ?
O10 In1 O4 97.7(2) . . ?
In1 In2 In3 120.059(14) 7_666 7_666 ?
In2 In2 In1 0(8) 7_666 7_666 ?
In2 In2 In3 0(10) 7_666 7_666 ?
In2 In2 In4 0(3) 7_666 7_666 ?
In2 In2 O2 0(10) 7_666 . ?
In2 In2 O2 0(10) 7_666 7_666 ?
In2 In2 O3 0(10) 7_666 . ?
In2 In2 O3 0(10) 7_666 7_666 ?
In2 In2 O4 0(10) 7_666 . ?
In2 In2 O4 0(10) 7_666 7_666 ?
In4 In2 In1 60.171(14) 7_666 7_666 ?
In4 In2 In3 59.889(13) 7_666 7_666 ?
O2 In2 In1 40.92(13) . 7_666 ?
O2 In2 In1 139.08(13) 7_666 7_666 ?
O2 In2 In3 139.53(13) . 7_666 ?
O2 In2 In3 40.47(13) 7_666 7_666 ?
O2 In2 In4 90.32(13) . 7_666 ?
O2 In2 In4 89.68(13) 7_666 7_666 ?
O2 In2 O2 180.0 . 7_666 ?
O3 In2 In1 90.34(12) 7_666 7_666 ?
O3 In2 In1 89.66(12) . 7_666 ?
O3 In2 In3 40.22(12) 7_666 7_666 ?
O3 In2 In3 139.78(12) . 7_666 ?
O3 In2 In4 40.45(12) 7_666 7_666 ?
O3 In2 In4 139.55(12) . 7_666 ?
O3 In2 O2 80.69(18) 7_666 7_666 ?
O3 In2 O2 99.31(18) . 7_666 ?
O3 In2 O2 80.69(18) . . ?
O3 In2 O2 99.31(18) 7_666 . ?
O3 In2 O3 180.0 . 7_666 ?
O3 In2 O4 98.80(18) . 7_666 ?
O3 In2 O4 81.20(18) 7_666 7_666 ?
O3 In2 O4 98.80(18) 7_666 . ?
O3 In2 O4 81.20(18) . . ?
O4 In2 In1 139.44(12) . 7_666 ?
O4 In2 In1 40.56(12) 7_666 7_666 ?
O4 In2 In3 90.01(13) 7_666 7_666 ?
O4 In2 In3 89.99(13) . 7_666 ?
O4 In2 In4 40.75(13) 7_666 7_666 ?
O4 In2 In4 139.25(13) . 7_666 ?
O4 In2 O2 98.52(18) . . ?
O4 In2 O2 98.52(18) 7_666 7_666 ?
O4 In2 O2 81.48(18) . 7_666 ?
O4 In2 O2 81.48(18) 7_666 . ?
O4 In2 O4 180.0 . 7_666 ?
O2 In3 In1 40.76(13) . 7_666 ?
O3 In3 In1 89.75(13) . 7_666 ?
O3 In3 O2 81.51(18) . . ?
O6 In3 In1 133.04(14) . 7_666 ?
O6 In3 O2 92.30(19) . . ?
O6 In3 O3 79.32(18) . . ?
O7 In3 In1 38.88(14) 7_666 7_666 ?
O7 In3 O2 79.44(19) 7_666 . ?
O7 In3 O3 93.17(19) 7_666 . ?
O7 In3 O6 169.6(2) 7_666 . ?
O9 In3 In1 139.50(15) . 7_666 ?
O9 In3 O2 179.7(2) . . ?
O9 In3 O3 98.5(2) . . ?
O9 In3 O6 87.4(2) . . ?
O9 In3 O7 100.8(2) . 7_666 ?
O9 In3 O15 83.3(2) . 7_666 ?
O15 In3 In1 90.23(17) 7_666 7_666 ?
O15 In3 O2 96.7(2) 7_666 . ?
O15 In3 O3 177.2(2) 7_666 . ?
O15 In3 O6 98.7(2) 7_666 . ?
O15 In3 O7 88.6(2) 7_666 7_666 ?
O3 In4 O4 82.11(18) . . ?
O5 In4 O3 94.11(18) . . ?
O5 In4 O4 79.36(18) . . ?
O5 In4 O6 170.7(2) . . ?
O5 In4 O16 99.4(2) . . ?
O5 In4 O17 87.5(2) . . ?
O6 In4 O3 79.62(18) . . ?
O6 In4 O4 92.86(19) . . ?
O6 In4 O16 88.6(2) . . ?
O16 In4 O3 100.0(2) . . ?
O16 In4 O4 177.6(2) . . ?
O17 In4 O3 177.1(2) . . ?
O17 In4 O4 95.8(2) . . ?
O17 In4 O6 98.5(2) . . ?
O17 In4 O16 82.1(2) . . ?
O8 In5 O3 90.0(2) 7_666 7_666 ?
O11 In5 O3 90.0(2) . 7_666 ?
O11 In5 O8 84.2(2) . 7_666 ?
O11 In5 O14 170.0(2) . 7_666 ?
O11 In5 O18 101.6(2) . . ?
O11 In5 O20 93.1(2) . . ?
O14 In5 O3 91.3(2) 7_666 7_666 ?
O14 In5 O8 85.9(2) 7_666 7_666 ?
O14 In5 O20 84.8(2) 7_666 . ?
O18 In5 O3 92.2(2) . 7_666 ?
O18 In5 O8 173.8(2) . 7_666 ?
O18 In5 O14 88.3(2) . 7_666 ?
O18 In5 O20 91.9(3) . . ?
O20 In5 O3 174.3(2) . 7_666 ?
O20 In5 O8 85.6(2) . 7_666 ?
O4 In6 O19 93.0(2) . . ?
O4 In6 O22 93.9(2) . . ?
O4 In6 O23 179.1(3) . . ?
O13 In6 O4 90.7(2) . . ?
O13 In6 O19 170.2(2) . . ?
O13 In6 O22 86.7(2) . . ?
O13 In6 O23 88.6(2) . . ?
O18 In6 O4 92.6(2) . . ?
O18 In6 O13 102.6(2) . . ?
O18 In6 O19 86.3(2) . . ?
O18 In6 O22 168.5(2) . . ?
O18 In6 O23 88.1(3) . . ?
O19 In6 O22 83.9(2) . . ?
O19 In6 O23 87.6(2) . . ?
O22 In6 O23 85.5(3) . . ?
O2 In7 O12 93.5(2) . 7_666 ?
O2 In7 O21 93.8(2) . 7_666 ?
O2 In7 O24 178.3(3) . . ?
O11 In7 O2 91.1(2) . . ?
O11 In7 O12 85.6(2) . 7_666 ?
O11 In7 O21 169.5(2) . 7_666 ?
O11 In7 O24 87.8(3) . . ?
O12 In7 O24 87.8(3) 7_666 . ?
O13 In7 O2 90.4(2) . . ?
O13 In7 O11 103.0(2) . . ?
O13 In7 O12 170.5(2) . 7_666 ?
O13 In7 O21 86.2(2) . 7_666 ?
O13 In7 O24 88.5(3) . . ?
O21 In7 O12 85.0(2) 7_666 7_666 ?
O21 In7 O24 87.4(3) 7_666 . ?
C9 Fe1 C1 160.3(5) . . ?
C16 Fe1 C1 156.7(5) . . ?
C16 Fe1 C9 40.2(4) . . ?
C19 Fe1 C1 69.1(4) . . ?
C19 Fe1 C9 109.9(3) . . ?
C19 Fe1 C16 124.5(4) . . ?
C19 Fe1 C26 157.3(5) . . ?
C19 Fe1 C33 162.7(5) . . ?
C19 Fe1 C34 40.6(4) . . ?
C19 Fe1 C39 68.2(4) . . ?
C26 Fe1 C1 119.7(5) . . ?
C26 Fe1 C9 69.3(4) . . ?
C26 Fe1 C16 40.4(4) . . ?
C26 Fe1 C34 120.3(5) . . ?
C26 Fe1 C39 104.7(5) . . ?
C27 Fe1 C1 122.6(6) . . ?
C27 Fe1 C9 40.9(4) . . ?
C27 Fe1 C16 67.7(5) . . ?
C27 Fe1 C19 125.4(4) . . ?
C27 Fe1 C26 69.8(5) . . ?
C27 Fe1 C33 41.9(4) . . ?
C27 Fe1 C34 162.5(4) . . ?
C27 Fe1 C36 108.8(5) . . ?
C27 Fe1 C39 156.2(5) . . ?
C33 Fe1 C1 106.4(5) . . ?
C33 Fe1 C9 68.4(4) . . ?
C33 Fe1 C16 66.1(5) . . ?
C33 Fe1 C26 39.7(5) . . ?
C33 Fe1 C34 154.5(5) . . ?
C33 Fe1 C39 119.4(5) . . ?
C34 Fe1 C1 66.9(5) . . ?
C34 Fe1 C9 125.9(4) . . ?
C34 Fe1 C16 109.7(5) . . ?
C36 Fe1 C1 41.2(4) . . ?
C36 Fe1 C9 125.0(4) . . ?
C36 Fe1 C16 161.0(4) . . ?
C36 Fe1 C19 41.1(4) . . ?
C36 Fe1 C26 157.9(5) . . ?
C36 Fe1 C33 124.7(6) . . ?
C36 Fe1 C34 67.6(5) . . ?
C36 Fe1 C39 67.2(6) . . ?
C39 Fe1 C1 38.8(5) . . ?
C39 Fe1 C9 160.5(6) . . ?
C39 Fe1 C16 123.7(6) . . ?
C39 Fe1 C34 40.0(5) . . ?
C6 Fe2 C8 42.4(3) . . ?
C6 Fe2 C10 125.6(4) . . ?
C6 Fe2 C11 106.8(4) . . ?
C6 Fe2 C14 39.8(4) . . ?
C6 Fe2 C21 68.8(4) . . ?
C6 Fe2 C23 69.9(4) . . ?
C6 Fe2 C35 163.6(4) . . ?
C6 Fe2 C37 119.0(4) . . ?
C8 Fe2 C14 69.2(4) . . ?
C8 Fe2 C21 69.3(4) . . ?
C8 Fe2 C23 41.0(4) . . ?
C8 Fe2 C35 124.8(4) . . ?
C8 Fe2 C37 157.6(5) . . ?
C10 Fe2 C8 109.6(3) . . ?
C10 Fe2 C11 41.1(4) . . ?
C10 Fe2 C14 159.6(4) . . ?
C10 Fe2 C21 158.7(4) . . ?
C10 Fe2 C23 123.8(4) . . ?
C10 Fe2 C35 42.0(4) . . ?
C10 Fe2 C37 69.0(4) . . ?
C11 Fe2 C8 123.2(4) . . ?
C11 Fe2 C14 121.4(4) . . ?
C11 Fe2 C21 157.6(4) . . ?
C11 Fe2 C23 159.8(4) . . ?
C11 Fe2 C35 70.5(4) . . ?
C11 Fe2 C37 40.9(4) . . ?
C14 Fe2 C37 104.0(4) . . ?
C21 Fe2 C14 41.4(4) . . ?
C21 Fe2 C23 41.3(4) . . ?
C21 Fe2 C37 120.6(4) . . ?
C23 Fe2 C14 69.5(4) . . ?
C23 Fe2 C37 158.5(5) . . ?
C29 Fe2 C6 153.1(5) . . ?
C29 Fe2 C8 162.4(6) . . ?
C29 Fe2 C10 68.8(4) . . ?
C29 Fe2 C11 67.9(5) . . ?
C29 Fe2 C14 118.8(4) . . ?
C29 Fe2 C21 105.6(5) . . ?
C29 Fe2 C23 124.2(6) . . ?
C29 Fe2 C35 42.1(4) . . ?
C29 Fe2 C37 39.7(5) . . ?
C35 Fe2 C14 155.5(4) . . ?
C35 Fe2 C21 119.9(5) . . ?
C35 Fe2 C23 106.8(5) . . ?
C35 Fe2 C37 70.2(5) . . ?
C13 Fe3 C18 40.6(3) . . ?
C13 Fe3 C20 124.5(4) . . ?
C13 Fe3 C24 157.0(4) . . ?
C13 Fe3 C28 67.5(4) . . ?
C15 Fe3 C13 40.7(3) . . ?
C15 Fe3 C18 68.8(4) . . ?
C15 Fe3 C20 158.8(4) . . ?
C15 Fe3 C24 160.3(4) . . ?
C15 Fe3 C28 68.1(5) . . ?
C17 Fe3 C13 109.8(4) . . ?
C17 Fe3 C15 122.6(4) . . ?
C17 Fe3 C18 125.7(4) . . ?
C17 Fe3 C20 39.9(4) . . ?
C17 Fe3 C24 67.8(4) . . ?
C17 Fe3 C28 161.6(5) . . ?
C18 Fe3 C20 109.8(4) . . ?
C18 Fe3 C24 120.8(5) . . ?
C18 Fe3 C28 40.3(4) . . ?
C20 Fe3 C24 39.0(4) . . ?
C25 Fe3 C13 125.7(4) . . ?
C25 Fe3 C15 105.9(5) . . ?
C25 Fe3 C17 43.3(4) . . ?
C25 Fe3 C18 163.8(4) . . ?
C25 Fe3 C20 69.3(4) . . ?
C25 Fe3 C24 69.3(4) . . ?
C25 Fe3 C28 153.5(5) . . ?
C25 Fe3 C32 41.3(4) . . ?
C28 Fe3 C20 125.4(5) . . ?
C28 Fe3 C24 107.2(4) . . ?
C30 Fe3 C13 67.6(4) . . ?
C30 Fe3 C15 41.1(4) . . ?
C30 Fe3 C17 158.4(5) . . ?
C30 Fe3 C18 67.4(5) . . ?
C30 Fe3 C20 159.4(5) . . ?
C30 Fe3 C24 123.4(4) . . ?
C30 Fe3 C25 119.4(5) . . ?
C30 Fe3 C28 39.2(4) . . ?
C30 Fe3 C32 106.8(5) . . ?
C32 Fe3 C13 162.7(5) . . ?
C32 Fe3 C15 124.4(5) . . ?
C32 Fe3 C17 69.0(4) . . ?
C32 Fe3 C18 154.3(5) . . ?
C32 Fe3 C20 66.4(5) . . ?
C32 Fe3 C24 39.8(5) . . ?
C32 Fe3 C28 119.3(4) . . ?
C7 O1 In1 124.3(6) . . ?
In1 O2 In2 97.74(19) 7_666 7_666 ?
In1 O2 In2 97.74(19) 7_666 . ?
In2 O2 In2 0.0 . 7_666 ?
In3 O2 In1 98.67(19) . 7_666 ?
In3 O2 In2 98.45(18) . . ?
In3 O2 In2 98.45(18) . 7_666 ?
In7 O2 In1 115.2(2) . 7_666 ?
In7 O2 In2 126.3(2) . 7_666 ?
In7 O2 In2 126.3(2) . . ?
In7 O2 In3 115.6(2) . . ?
In2 O3 In2 0.0 7_666 . ?
In2 O3 In5 126.2(2) 7_666 7_666 ?
In2 O3 In5 126.2(2) . 7_666 ?
In3 O3 In2 99.35(18) . . ?
In3 O3 In2 99.35(18) . 7_666 ?
In3 O3 In5 114.1(2) . 7_666 ?
In4 O3 In2 98.80(19) . . ?
In4 O3 In2 98.80(19) . 7_666 ?
In4 O3 In3 99.21(19) . . ?
In4 O3 In5 114.8(2) . 7_666 ?
In1 O4 In2 98.19(19) . . ?
In1 O4 In2 98.19(19) . 7_666 ?
In1 O4 In4 99.25(18) . . ?
In2 O4 In2 0.0 7_666 . ?
In4 O4 In2 97.89(19) . . ?
In4 O4 In2 97.89(19) . 7_666 ?
In6 O4 In1 115.4(2) . . ?
In6 O4 In2 126.2(2) . . ?
In6 O4 In2 126.2(2) . 7_666 ?
In6 O4 In4 115.3(2) . . ?
In4 O5 In1 101.7(2) . . ?
C22 O5 In1 118.6(5) . . ?
C22 O5 In4 120.6(5) . . ?
In4 O6 In3 101.2(2) . . ?
C38 O6 In3 121.3(6) . . ?
C38 O6 In4 119.5(6) . . ?
In1 O7 In3 101.9(2) . 7_666 ?
C31 O7 In1 121.4(6) . . ?
C31 O7 In3 121.1(6) . 7_666 ?
C2 O8 In5 135.3(5) . 7_666 ?
C3 O9 In3 120.9(5) . . ?
C4 O10 In1 125.5(6) . . ?
In5 O11 In7 135.4(3) . . ?
C7 O12 In7 130.8(6) . 7_666 ?
In7 O13 In6 134.5(3) . . ?
C3 O14 In5 133.5(5) . 7_666 ?
C12 O15 In3 126.6(6) . 7_666 ?
C2 O16 In4 119.9(6) . . ?
C5 O17 In4 126.7(6) . . ?
In6 O18 In5 136.0(3) . . ?
C4 O19 In6 132.8(5) . . ?
In5 O20 H20A 133.6 . . ?
In5 O20 H20B 134.3 . . ?
H20A O20 H20B 92.0 . . ?
C12 O21 In7 130.6(6) . 7_666 ?
C5 O22 In6 129.1(6) . . ?
In6 O23 H23A 127.5 . . ?
In6 O23 H23B 128.0 . . ?
H23A O23 H23B 104.5 . . ?
In7 O24 H24A 128.1 . . ?
In7 O24 H24B 129.2 . . ?
H24A O24 H24B 102.7 . . ?
Fe1 C1 H1 127.5 . . ?
C36 C1 Fe1 67.5(7) . . ?
C36 C1 H1 126.7 . . ?
C39 C1 Fe1 69.8(8) . . ?
C39 C1 H1 126.7 . . ?
C39 C1 C36 106.6(11) . . ?
O8 C2 C10 116.5(9) . . ?
O16 C2 O8 124.7(8) . . ?
O16 C2 C10 118.7(8) . . ?
O9 C3 C8 115.8(8) . . ?
O14 C3 O9 124.5(8) . . ?
O14 C3 C8 119.7(8) . . ?
O10 C4 O19 123.8(8) . . ?
O10 C4 C13 119.7(8) . . ?
O19 C4 C13 116.5(8) . . ?
O17 C5 O22 125.4(8) . . ?
O17 C5 C17 116.6(8) . . ?
O22 C5 C17 117.9(9) . . ?
Fe2 C6 H6 125.6 . . ?
C8 C6 Fe2 69.2(5) . . ?
C8 C6 H6 125.6 . . ?
C14 C6 Fe2 71.2(5) . . ?
C14 C6 H6 125.6 . . ?
C14 C6 C8 108.8(9) . . ?
O1 C7 O12 125.7(8) . . ?
O1 C7 C9 117.1(8) . . ?
O12 C7 C9 117.1(8) . . ?
C3 C8 Fe2 123.8(6) . . ?
C6 C8 Fe2 68.5(5) . . ?
C6 C8 C3 124.7(8) . . ?
C23 C8 Fe2 70.1(5) . . ?
C23 C8 C3 127.9(9) . . ?
C23 C8 C6 107.3(8) . . ?
C7 C9 Fe1 120.8(6) . . ?
C16 C9 Fe1 69.9(6) . . ?
C16 C9 C7 126.7(9) . . ?
C16 C9 C27 106.3(9) . . ?
C27 C9 Fe1 67.9(6) . . ?
C27 C9 C7 126.5(8) . . ?
C2 C10 Fe2 121.4(6) . . ?
C11 C10 Fe2 69.5(5) . . ?
C11 C10 C2 125.1(9) . . ?
C11 C10 C35 109.1(9) . . ?
C35 C10 Fe2 69.2(5) . . ?
C35 C10 C2 125.3(9) . . ?
Fe2 C11 H11 126.0 . . ?
C10 C11 Fe2 69.4(5) . . ?
C10 C11 H11 125.8 . . ?
C10 C11 C37 108.4(10) . . ?
C37 C11 Fe2 70.4(6) . . ?
C37 C11 H11 125.8 . . ?
O15 C12 O21 124.3(8) . . ?
O15 C12 C19 120.6(9) . . ?
O21 C12 C19 115.1(9) . . ?
C4 C13 Fe3 122.2(6) . . ?
C15 C13 Fe3 69.4(5) . . ?
C15 C13 C4 124.9(8) . . ?
C18 C13 Fe3 69.9(5) . . ?
C18 C13 C4 125.9(8) . . ?
C18 C13 C15 108.9(8) . . ?
Fe2 C14 H14 127.9 . . ?
C6 C14 Fe2 69.0(5) . . ?
C6 C14 H14 125.8 . . ?
C6 C14 C21 108.4(9) . . ?
C21 C14 Fe2 68.8(6) . . ?
C21 C14 H14 125.8 . . ?
Fe3 C15 H15 126.1 . . ?
C13 C15 Fe3 69.8(6) . . ?
C13 C15 H15 127.5 . . ?
C30 C15 Fe3 68.1(6) . . ?
C30 C15 C13 105.0(10) . . ?
C30 C15 H15 127.5 . . ?
Fe1 C16 H16 128.3 . . ?
C9 C16 Fe1 69.9(6) . . ?
C9 C16 H16 124.6 . . ?
C26 C16 Fe1 68.9(7) . . ?
C26 C16 C9 110.9(10) . . ?
C26 C16 H16 124.6 . . ?
C5 C17 Fe3 122.2(6) . . ?
C20 C17 Fe3 72.2(6) . . ?
C20 C17 C5 127.4(9) . . ?
C20 C17 C25 107.5(9) . . ?
C25 C17 Fe3 68.3(5) . . ?
C25 C17 C5 125.0(9) . . ?
Fe3 C18 H18 125.5 . . ?
C13 C18 Fe3 69.5(5) . . ?
C13 C18 H18 126.5 . . ?
C28 C18 Fe3 70.1(6) . . ?
C28 C18 C13 107.0(10) . . ?
C28 C18 H18 126.5 . . ?
C12 C19 Fe1 123.0(6) . . ?
C34 C19 Fe1 70.9(6) . . ?
C34 C19 C12 128.9(10) . . ?
C34 C19 C36 106.3(9) . . ?
C36 C19 Fe1 69.4(6) . . ?
C36 C19 C12 124.7(9) . . ?
Fe3 C20 H20 128.2 . . ?
C17 C20 Fe3 67.9(5) . . ?
C17 C20 H20 124.8 . . ?
C24 C20 Fe3 70.7(6) . . ?
C24 C20 C17 110.3(10) . . ?
C24 C20 H20 124.8 . . ?
Fe2 C21 H21 126.2 . . ?
C14 C21 Fe2 69.8(6) . . ?
C14 C21 H21 125.9 . . ?
C23 C21 Fe2 69.7(5) . . ?
C23 C21 C14 108.2(9) . . ?
C23 C21 H21 125.9 . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Fe2 C23 H23 127.3 . . ?
C8 C23 Fe2 68.9(5) . . ?
C8 C23 C21 107.3(9) . . ?
C8 C23 H23 126.3 . . ?
C21 C23 Fe2 69.0(6) . . ?
C21 C23 H23 126.3 . . ?
Fe3 C24 H24 127.1 . . ?
C20 C24 Fe3 70.3(6) . . ?
C20 C24 H24 126.4 . . ?
C20 C24 C32 107.2(10) . . ?
C32 C24 Fe3 67.7(7) . . ?
C32 C24 H24 126.4 . . ?
Fe3 C25 H25 125.5 . . ?
C17 C25 Fe3 68.5(5) . . ?
C17 C25 H25 128.3 . . ?
C32 C25 Fe3 69.4(7) . . ?
C32 C25 C17 103.5(10) . . ?
C32 C25 H25 128.3 . . ?
Fe1 C26 H26 124.0 . . ?
C16 C26 Fe1 70.7(6) . . ?
C16 C26 H26 127.0 . . ?
C33 C26 Fe1 70.0(7) . . ?
C33 C26 C16 106.0(10) . . ?
C33 C26 H26 127.0 . . ?
Fe1 C27 H27 124.1 . . ?
C9 C27 Fe1 71.2(6) . . ?
C9 C27 H27 126.8 . . ?
C9 C27 C33 106.5(10) . . ?
C33 C27 Fe1 69.6(7) . . ?
C33 C27 H27 126.8 . . ?
Fe3 C28 H28 127.7 . . ?
C18 C28 Fe3 69.6(6) . . ?
C18 C28 H28 126.0 . . ?
C30 C28 Fe3 68.3(7) . . ?
C30 C28 C18 108.1(10) . . ?
C30 C28 H28 126.0 . . ?
Fe2 C29 H29 124.8 . . ?
C35 C29 Fe2 70.6(5) . . ?
C35 C29 H29 123.5 . . ?
C37 C29 Fe2 72.6(7) . . ?
C37 C29 H29 123.5 . . ?
C37 C29 C35 112.9(11) . . ?
Fe3 C30 H30 123.7 . . ?
C15 C30 Fe3 70.8(6) . . ?
C15 C30 H30 124.5 . . ?
C28 C30 Fe3 72.5(7) . . ?
C28 C30 C15 111.0(10) . . ?
C28 C30 H30 124.5 . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Fe3 C32 H32 125.5 . . ?
C24 C32 Fe3 72.5(7) . . ?
C24 C32 C25 111.5(10) . . ?
C24 C32 H32 124.2 . . ?
C25 C32 Fe3 69.3(6) . . ?
C25 C32 H32 124.2 . . ?
Fe1 C33 H33 127.9 . . ?
C26 C33 Fe1 70.3(7) . . ?
C26 C33 C27 110.0(11) . . ?
C26 C33 H33 125.0 . . ?
C27 C33 Fe1 68.5(6) . . ?
C27 C33 H33 125.0 . . ?
Fe1 C34 H34 127.3 . . ?
C19 C34 Fe1 68.5(6) . . ?
C19 C34 H34 125.8 . . ?
C39 C34 Fe1 69.9(7) . . ?
C39 C34 C19 108.4(12) . . ?
C39 C34 H34 125.8 . . ?
Fe2 C35 H35 126.9 . . ?
C10 C35 Fe2 68.7(5) . . ?
C10 C35 H35 128.6 . . ?
C29 C35 Fe2 67.3(6) . . ?
C29 C35 C10 102.9(11) . . ?
C29 C35 H35 128.6 . . ?
Fe1 C36 H36 125.1 . . ?
C1 C36 Fe1 71.3(7) . . ?
C1 C36 H36 125.7 . . ?
C19 C36 Fe1 69.5(6) . . ?
C19 C36 C1 108.5(11) . . ?
C19 C36 H36 125.7 . . ?
Fe2 C37 H37 128.4 . . ?
C11 C37 Fe2 68.8(6) . . ?
C11 C37 H37 126.6 . . ?
C29 C37 Fe2 67.7(7) . . ?
C29 C37 C11 106.7(10) . . ?
C29 C37 H37 126.6 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Fe1 C39 H39 125.2 . . ?
C1 C39 Fe1 71.4(8) . . ?
C1 C39 C34 110.1(12) . . ?
C1 C39 H39 124.9 . . ?
C34 C39 Fe1 70.1(7) . . ?
C34 C39 H39 124.9 . . ?

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
In1 O1 C7 O12 0.8(13) . . . . ?
In1 O1 C7 C9 176.2(6) . . . . ?
In1 O10 C4 O19 1.8(12) . . . . ?
In1 O10 C4 C13 179.4(5) . . . . ?
In3 O9 C3 O14 0.3(11) . . . . ?
In3 O9 C3 C8 179.6(5) . . . . ?
In3 O15 C12 O21 -2.2(13) 7_666 . . . ?
In3 O15 C12 C19 -179.7(6) 7_666 . . . ?
In4 O16 C2 O8 1.8(11) . . . . ?
In4 O16 C2 C10 -176.7(5) . . . . ?
In4 O17 C5 O22 -1.2(13) . . . . ?
In4 O17 C5 C17 -177.3(5) . . . . ?
In5 O8 C2 O16 60.4(12) 7_666 . . . ?
In5 O8 C2 C10 -121.0(7) 7_666 . . . ?
In5 O14 C3 O9 -61.7(11) 7_666 . . . ?
In5 O14 C3 C8 119.0(8) 7_666 . . . ?
In6 O19 C4 O10 -57.4(12) . . . . ?
In6 O19 C4 C13 124.9(7) . . . . ?
In6 O22 C5 O17 56.1(12) . . . . ?
In6 O22 C5 C17 -127.8(7) . . . . ?
In7 O12 C7 O1 -57.7(12) 7_666 . . . ?
In7 O12 C7 C9 126.9(7) 7_666 . . . ?
In7 O21 C12 O15 56.8(12) 7_666 . . . ?
In7 O21 C12 C19 -125.6(7) 7_666 . . . ?
Fe1 C1 C36 C19 59.8(8) . . . . ?
Fe1 C1 C39 C34 -59.6(10) . . . . ?
Fe1 C9 C16 C26 -56.7(8) . . . . ?
Fe1 C9 C27 C33 61.0(8) . . . . ?
Fe1 C16 C26 C33 -61.5(9) . . . . ?
Fe1 C19 C34 C39 58.7(9) . . . . ?
Fe1 C19 C36 C1 -60.9(9) . . . . ?
Fe1 C26 C33 C27 -56.9(9) . . . . ?
Fe1 C27 C33 C26 58.0(10) . . . . ?
Fe1 C34 C39 C1 60.4(11) . . . . ?
Fe2 C6 C8 C3 -117.1(8) . . . . ?
Fe2 C6 C8 C23 59.5(6) . . . . ?
Fe2 C6 C14 C21 -57.7(7) . . . . ?
Fe2 C8 C23 C21 58.5(7) . . . . ?
Fe2 C10 C11 C37 59.8(7) . . . . ?
Fe2 C10 C35 C29 -59.1(6) . . . . ?
Fe2 C11 C37 C29 57.3(8) . . . . ?
Fe2 C14 C21 C23 -59.3(7) . . . . ?
Fe2 C21 C23 C8 -58.4(6) . . . . ?
Fe2 C29 C35 C10 60.1(6) . . . . ?
Fe2 C29 C37 C11 -57.9(7) . . . . ?
Fe3 C13 C15 C30 -59.3(7) . . . . ?
Fe3 C13 C18 C28 60.4(7) . . . . ?
Fe3 C15 C30 C28 -61.7(9) . . . . ?
Fe3 C17 C20 C24 -57.9(8) . . . . ?
Fe3 C17 C25 C32 61.1(7) . . . . ?
Fe3 C18 C28 C30 57.5(8) . . . . ?
Fe3 C20 C24 C32 -57.8(8) . . . . ?
Fe3 C24 C32 C25 -58.5(8) . . . . ?
Fe3 C25 C32 C24 60.4(9) . . . . ?
Fe3 C28 C30 C15 60.7(8) . . . . ?
O1 C7 C9 Fe1 96.3(9) . . . . ?
O1 C7 C9 C16 -176.8(9) . . . . ?
O1 C7 C9 C27 12.3(15) . . . . ?
O8 C2 C10 Fe2 86.8(9) . . . . ?
O8 C2 C10 C11 0.9(12) . . . . ?
O8 C2 C10 C35 172.4(8) . . . . ?
O9 C3 C8 Fe2 98.5(9) . . . . ?
O9 C3 C8 C6 -175.7(8) . . . . ?
O9 C3 C8 C23 8.4(13) . . . . ?
O10 C4 C13 Fe3 94.7(9) . . . . ?
O10 C4 C13 C15 -179.1(9) . . . . ?
O10 C4 C13 C18 7.3(13) . . . . ?
O12 C7 C9 Fe1 -87.9(9) . . . . ?
O12 C7 C9 C16 -1.0(15) . . . . ?
O12 C7 C9 C27 -171.9(10) . . . . ?
O14 C3 C8 Fe2 -82.1(9) . . . . ?
O14 C3 C8 C6 3.7(12) . . . . ?
O14 C3 C8 C23 -172.2(9) . . . . ?
O15 C12 C19 Fe1 -96.8(10) . . . . ?
O15 C12 C19 C34 171.9(10) . . . . ?
O15 C12 C19 C36 -10.1(15) . . . . ?
O16 C2 C10 Fe2 -94.6(9) . . . . ?
O16 C2 C10 C11 179.5(8) . . . . ?
O16 C2 C10 C35 -9.0(12) . . . . ?
O17 C5 C17 Fe3 -100.6(9) . . . . ?
O17 C5 C17 C20 -9.0(14) . . . . ?
O17 C5 C17 C25 174.8(8) . . . . ?
O19 C4 C13 Fe3 -87.6(9) . . . . ?
O19 C4 C13 C15 -1.4(13) . . . . ?
O19 C4 C13 C18 -175.0(8) . . . . ?
O21 C12 C19 Fe1 85.5(9) . . . . ?
O21 C12 C19 C34 -5.8(14) . . . . ?
O21 C12 C19 C36 172.2(9) . . . . ?
O22 C5 C17 Fe3 83.0(10) . . . . ?
O22 C5 C17 C20 174.6(9) . . . . ?
O22 C5 C17 C25 -1.7(13) . . . . ?
C2 C10 C11 Fe2 114.6(8) . . . . ?
C2 C10 C11 C37 174.4(8) . . . . ?
C2 C10 C35 Fe2 -114.4(8) . . . . ?
C2 C10 C35 C29 -173.5(8) . . . . ?
C3 C8 C23 Fe2 117.9(9) . . . . ?
C3 C8 C23 C21 176.4(8) . . . . ?
C4 C13 C15 Fe3 -115.6(9) . . . . ?
C4 C13 C15 C30 -174.9(8) . . . . ?
C4 C13 C18 Fe3 115.8(9) . . . . ?
C4 C13 C18 C28 176.2(8) . . . . ?
C5 C17 C20 Fe3 -117.3(9) . . . . ?
C5 C17 C20 C24 -175.3(9) . . . . ?
C5 C17 C25 Fe3 114.9(9) . . . . ?
C5 C17 C25 C32 176.0(9) . . . . ?
C6 C8 C23 Fe2 -58.5(6) . . . . ?
C6 C8 C23 C21 -0.1(10) . . . . ?
C6 C14 C21 Fe2 57.8(7) . . . . ?
C6 C14 C21 C23 -1.6(11) . . . . ?
C7 C9 C16 Fe1 -114.0(10) . . . . ?
C7 C9 C16 C26 -170.7(10) . . . . ?
C7 C9 C27 Fe1 112.8(10) . . . . ?
C7 C9 C27 C33 173.8(9) . . . . ?
C8 C6 C14 Fe2 59.2(6) . . . . ?
C8 C6 C14 C21 1.5(11) . . . . ?
C9 C16 C26 Fe1 57.3(8) . . . . ?
C9 C16 C26 C33 -4.2(14) . . . . ?
C9 C27 C33 Fe1 -62.1(8) . . . . ?
C9 C27 C33 C26 -4.1(15) . . . . ?
C10 C11 C37 Fe2 -59.2(6) . . . . ?
C10 C11 C37 C29 -1.9(11) . . . . ?
C11 C10 C35 Fe2 58.2(6) . . . . ?
C11 C10 C35 C29 -0.9(10) . . . . ?
C12 C19 C34 Fe1 117.5(10) . . . . ?
C12 C19 C34 C39 176.3(10) . . . . ?
C12 C19 C36 Fe1 -116.6(9) . . . . ?
C12 C19 C36 C1 -177.5(10) . . . . ?
C13 C15 C30 Fe3 60.5(7) . . . . ?
C13 C15 C30 C28 -1.2(13) . . . . ?
C13 C18 C28 Fe3 -60.0(6) . . . . ?
C13 C18 C28 C30 -2.5(12) . . . . ?
C14 C6 C8 Fe2 -60.5(6) . . . . ?
C14 C6 C8 C3 -177.5(8) . . . . ?
C14 C6 C8 C23 -0.9(10) . . . . ?
C14 C21 C23 Fe2 59.4(7) . . . . ?
C14 C21 C23 C8 1.0(11) . . . . ?
C15 C13 C18 Fe3 -58.6(7) . . . . ?
C15 C13 C18 C28 1.8(11) . . . . ?
C16 C9 C27 Fe1 -59.7(7) . . . . ?
C16 C9 C27 C33 1.4(12) . . . . ?
C16 C26 C33 Fe1 61.9(8) . . . . ?
C16 C26 C33 C27 5.0(15) . . . . ?
C17 C20 C24 Fe3 56.3(7) . . . . ?
C17 C20 C24 C32 -1.5(13) . . . . ?
C17 C25 C32 Fe3 -60.4(6) . . . . ?
C17 C25 C32 C24 0.0(12) . . . . ?
C18 C13 C15 Fe3 58.9(7) . . . . ?
C18 C13 C15 C30 -0.4(11) . . . . ?
C18 C28 C30 Fe3 -58.4(8) . . . . ?
C18 C28 C30 C15 2.3(13) . . . . ?
C19 C34 C39 Fe1 -57.9(8) . . . . ?
C19 C34 C39 C1 2.5(16) . . . . ?
C20 C17 C25 Fe3 -61.9(7) . . . . ?
C20 C17 C25 C32 -0.9(11) . . . . ?
C20 C24 C32 Fe3 59.4(8) . . . . ?
C20 C24 C32 C25 0.9(14) . . . . ?
C25 C17 C20 Fe3 59.4(6) . . . . ?
C25 C17 C20 C24 1.5(12) . . . . ?
C27 C9 C16 Fe1 58.4(8) . . . . ?
C27 C9 C16 C26 1.7(13) . . . . ?
C34 C19 C36 Fe1 61.7(7) . . . . ?
C34 C19 C36 C1 0.8(13) . . . . ?
C35 C10 C11 Fe2 -58.0(6) . . . . ?
C35 C10 C11 C37 1.8(10) . . . . ?
C35 C29 C37 Fe2 59.3(8) . . . . ?
C35 C29 C37 C11 1.4(13) . . . . ?
C36 C1 C39 Fe1 57.7(9) . . . . ?
C36 C1 C39 C34 -1.9(17) . . . . ?
C36 C19 C34 Fe1 -60.7(7) . . . . ?
C36 C19 C34 C39 -2.0(13) . . . . ?
C37 C29 C35 Fe2 -60.5(8) . . . . ?
C37 C29 C35 C10 -0.4(12) . . . . ?
C39 C1 C36 Fe1 -59.1(10) . . . . ?
C39 C1 C36 C19 0.6(15) . . . . ?

_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 0.500 -0.487 2366.8 257.7 ?
2 0.500 0.000 -0.234 2366.8 257.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.962
_oxdiff_exptl_absorpt_empirical_full_min 0.501
####################################################################### 
# 
# 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_hy_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2281562'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_audit_creation_date             2023-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H51 Cl3 Fe6 In7 O28, C22 H15 P'
_chemical_formula_sum            'C95 H66 Cl3 Fe6 In7 O28 P'
_chemical_formula_weight         2931.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In Fe C O H N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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'
Cl Cl 0.3292 0.5397 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1337 3.9104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.15060(10)
_cell_length_b                   16.15060(10)
_cell_length_c                   65.6859(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14838.2(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    28412
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.5200
_cell_measurement_theta_min      2.7960
_shelx_estimated_absorpt_T_max   0.305
_shelx_estimated_absorpt_T_min   0.305
_exptl_absorpt_coefficient_mu    14.146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             8550
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_limit_l_min       -85
_diffrn_reflns_number            41444
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.670
_diffrn_reflns_theta_min         2.808
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  85.36   0.38    0.70    --   73.53 -52.00 -88.00  222
  2  ω     69.00 104.34   0.38    0.70    --   73.53  52.00  56.00   93
  3  ω    115.00 145.78   0.38    0.70    --   73.53  52.00  56.00   81
  4  ω     99.00 139.28   0.38    0.70    --   73.53 125.00 -90.00  106
  5  ω      3.00  28.08   0.38    0.14    --   -0.62  52.00  56.00   66
  6  ω    -66.00 -30.66   0.38    0.70    --  -74.78  52.00  56.00   93
  7  ω    -12.00  72.36   0.38    0.14    --   -0.62  38.00-120.00  222
  8  ω    -70.00 -17.94   0.38    0.70    --  -74.78  38.00-120.00  137
  9  ω    -46.00   0.36   0.38    0.70    --  -74.78  19.00-120.00  122
 10  ω   -127.00 -60.12   0.38    0.70    --  -74.78 -52.00 -88.00  176
 11  ω   -138.00-112.92   0.38    0.70    --  -74.78 -99.00-150.00   66
 12  ω   -147.00 -81.26   0.38    0.70    --  -74.78-125.00   0.00  173
 13  ω   -143.00 -88.28   0.38    0.70    --  -74.78 -99.00  30.00  144
 14  ω   -148.00 -88.34   0.38    0.70    --  -74.78 -99.00 -30.00  157
 15  ω   -144.00 -93.84   0.38    0.70    --  -74.78 -99.00 -90.00  132
 16  ω    -72.00 -39.70   0.38    0.14    --   -0.62 -52.00 -88.00   85
 17  ω    -24.00  13.24   0.38    0.14    --   -0.62 -52.00 -88.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0470974000
_diffrn_orient_matrix_UB_12      0.0058873000
_diffrn_orient_matrix_UB_13      0.0161951000
_diffrn_orient_matrix_UB_21      -0.0318160000
_diffrn_orient_matrix_UB_22      -0.0922521000
_diffrn_orient_matrix_UB_23      0.0042015000
_diffrn_orient_matrix_UB_31      0.0770859000
_diffrn_orient_matrix_UB_32      0.0251191000
_diffrn_orient_matrix_UB_33      0.0116415000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7040
_reflns_number_total             7492
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.452
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+67.1517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0701
_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. Others
 Fixed Sof: H2A(0.333333) H2B(0.333333) H2C(0.333333)
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C31(H31), C30(H30), C28(H28), C29(H29), C27(H27)
3.b Fitted hexagon refined as free rotating group:
 C31(C30,C1,C28,C29,C27)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_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
In1 In 0.53706(2) 0.31654(2) 0.56987(2) 0.02172(5) Uani 1 1 d . . . . .
In2 In 0.666667 0.333333 0.60991(2) 0.01982(7) Uani 1 3 d S T P . .
In3 In 0.64868(2) 0.55201(2) 0.59696(2) 0.02348(6) Uani 1 1 d . . . . .
Fe1 Fe 0.33973(3) 0.32559(3) 0.64400(2) 0.02895(10) Uani 1 1 d . . . . .
Fe2 Fe 0.59216(4) 0.64504(4) 0.52741(2) 0.03659(11) Uani 1 1 d . . . . .
Cl1 Cl 0.62296(9) 0.67935(8) 0.60688(2) 0.0610(3) Uani 1 1 d . . . . .
O1 O 0.42703(15) 0.29844(15) 0.59047(3) 0.0319(4) Uani 1 1 d . . . . .
O2 O 0.51479(16) 0.41059(15) 0.55097(3) 0.0336(5) Uani 1 1 d . . . . .
O3 O 0.56308(15) 0.33463(16) 0.62948(3) 0.0322(4) Uani 1 1 d . . . . .
O11 O 0.38085(16) 0.16893(16) 0.61024(3) 0.0325(4) Uani 1 1 d . . . . .
O5 O 0.72692(16) 0.63029(16) 0.56938(3) 0.0354(5) Uani 1 1 d . . . . .
O6 O 0.52264(15) 0.50259(16) 0.57721(3) 0.0337(4) Uani 1 1 d . . . . .
O7 O 0.75429(16) 0.54322(16) 0.54683(3) 0.0340(5) Uani 1 1 d . . . . .
O8 O 0.58495(17) 0.48190(16) 0.62501(3) 0.0383(5) Uani 1 1 d . . . . .
O9 O 0.65397(12) 0.42804(13) 0.58757(3) 0.0204(3) Uani 1 1 d . . . . .
O10 O 0.666667 0.333333 0.55273(5) 0.0228(6) Uani 1 3 d S T P . .
C2 C 0.666667 0.333333 0.53089(8) 0.0352(11) Uani 1 3 d S T P . .
H2A H 0.721393 0.330791 0.526020 0.053 Uiso 0.3333 1 calc R U P A -1
H2B H 0.669209 0.390602 0.526020 0.053 Uiso 0.3333 1 calc R U P A -1
H2C H 0.609398 0.278607 0.526020 0.053 Uiso 0.3333 1 calc R U P A -1
C3 C 0.3131(2) 0.2647(2) 0.61589(4) 0.0284(6) Uani 1 1 d . . . . .
C34 C 0.5106(2) 0.4804(2) 0.55874(4) 0.0279(6) Uani 1 1 d . . . . .
C5 C 0.7347(2) 0.6073(2) 0.55155(4) 0.0283(6) Uani 1 1 d . . . . .
C6 C 0.54767(19) 0.4022(2) 0.63362(4) 0.0260(5) Uani 1 1 d . . . . .
C7 C 0.4891(2) 0.5389(2) 0.54477(5) 0.0342(6) Uani 1 1 d . . . . .
C8 C 0.4805(2) 0.3862(2) 0.65020(4) 0.0278(6) Uani 1 1 d . . . . .
C9 C 0.7223(2) 0.6612(2) 0.53482(5) 0.0327(6) Uani 1 1 d . . . . .
C10 C 0.37911(19) 0.2423(2) 0.60470(4) 0.0255(5) Uani 1 1 d . . . . .
C11 C 0.3117(3) 0.3520(3) 0.61520(5) 0.0390(7) Uani 1 1 d . . . . .
H11 H 0.351195 0.405385 0.607366 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2419(2) 0.2021(2) 0.63000(5) 0.0363(7) Uani 1 1 d . . . . .
H12 H 0.228361 0.140836 0.633572 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4278(2) 0.3004(3) 0.66191(5) 0.0371(7) Uani 1 1 d . . . . .
H13 H 0.434454 0.246494 0.661360 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4972(3) 0.6289(3) 0.54976(6) 0.0468(8) Uani 1 1 d . . . . .
H14 H 0.512505 0.658524 0.562428 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1957(2) 0.2512(3) 0.63757(6) 0.0464(9) Uani 1 1 d . . . . .
H15 H 0.145418 0.226829 0.646829 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4655(3) 0.5205(3) 0.52372(5) 0.0428(8) Uani 1 1 d . . . . .
H16 H 0.456685 0.467370 0.516429 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4476(2) 0.4500(2) 0.65564(5) 0.0384(7) Uani 1 1 d . . . . .
H17 H 0.469211 0.510884 0.650369 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2384(3) 0.3425(3) 0.62874(6) 0.0485(9) Uani 1 1 d . . . . .
H18 H 0.221823 0.389004 0.631300 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7015(3) 0.6332(3) 0.51398(5) 0.0419(8) Uani 1 1 d . . . . .
H19 H 0.697688 0.579071 0.508060 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3638(3) 0.3132(3) 0.67445(5) 0.0486(9) Uani 1 1 d . . . . .
H20 H 0.321011 0.268814 0.683704 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7224(3) 0.7491(2) 0.53739(6) 0.0437(8) Uani 1 1 d . . . . .
H21 H 0.733638 0.783309 0.549440 0.052 Uiso 1 1 calc R U . . .
C22 C 0.6879(3) 0.7034(3) 0.50397(6) 0.0558(10) Uani 1 1 d . . . . .
H22 H 0.672185 0.702478 0.490318 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3755(2) 0.4035(3) 0.67061(6) 0.0505(10) Uani 1 1 d . . . . .
H23 H 0.341557 0.429061 0.676852 0.061 Uiso 1 1 calc R U . . .
C24 C 0.4774(3) 0.6642(3) 0.53180(8) 0.0596(11) Uani 1 1 d . . . . .
H24 H 0.477292 0.721502 0.530626 0.072 Uiso 1 1 calc R U . . .
C25 C 0.4580(3) 0.5980(3) 0.51601(7) 0.0580(11) Uani 1 1 d . . . . .
H25 H 0.442627 0.604298 0.502665 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7020(3) 0.7743(3) 0.51806(7) 0.0584(11) Uani 1 1 d . . . . .
H26 H 0.698565 0.828943 0.515237 0.070 Uiso 1 1 calc R U . . .
C31 C 0.1755(3) 0.2836(2) 0.57725(7) 0.104(2) Uani 1 1 d G . . . .
H31 H 0.181696 0.339744 0.582605 0.125 Uiso 1 1 calc R U . . .
C30 C 0.1034(3) 0.1955(3) 0.58420(5) 0.0848(17) Uani 1 1 d G . . . .
H30 H 0.061360 0.192717 0.594215 0.102 Uiso 1 1 calc R U . . .
C1 C 0.0941(2) 0.1116(2) 0.57619(6) 0.0724(13) Uani 1 1 d G . . . .
C28 C 0.1570(3) 0.1158(3) 0.56123(7) 0.106(2) Uani 1 1 d G . . . .
H28 H 0.150795 0.059721 0.555868 0.127 Uiso 1 1 calc R U . . .
C29 C 0.2291(3) 0.2039(4) 0.55427(7) 0.122(3) Uani 1 1 d G . . . .
H29 H 0.271131 0.206747 0.544258 0.146 Uiso 1 1 calc R U . . .
C27 C 0.2383(3) 0.2878(3) 0.56228(8) 0.108(3) Uani 1 1 d G . . . .
H27 H 0.286583 0.346759 0.557626 0.130 Uiso 1 1 calc R U . . .
P1 P 0.000000 0.000000 0.58469(4) 0.0691(5) Uiso 1 3 d S . P . .
C32 C 0.000000 0.000000 0.64552(19) 0.127(5) Uani 1 3 d S T P . .
C35 C -0.0404(5) -0.0321(10) 0.6192(2) 0.212(7) 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
In1 O1 2.134(2) . ?
In1 O2 2.127(2) . ?
In1 O7 2.159(2) 2_655 ?
In1 O9 2.1819(18) . ?
In1 O9 2.1532(18) 2_655 ?
In1 O10 2.2704(15) . ?
In2 O3 2.118(2) 3_665 ?
In2 O3 2.118(2) . ?
In2 O3 2.118(2) 2_655 ?
In2 O9 2.2018(18) 3_665 ?
In2 O9 2.2018(18) . ?
In2 O9 2.2018(18) 2_655 ?
In3 Cl1 2.3837(9) . ?
In3 O11 2.136(2) 3_665 ?
In3 O5 2.209(2) . ?
In3 O6 2.200(2) . ?
In3 O8 2.138(2) . ?
In3 O9 2.1370(18) . ?
Fe1 C3 2.034(3) . ?
Fe1 C8 2.017(3) . ?
Fe1 C11 2.039(3) . ?
Fe1 C12 2.042(3) . ?
Fe1 C13 2.037(3) . ?
Fe1 C15 2.059(3) . ?
Fe1 C17 2.039(3) . ?
Fe1 C18 2.050(4) . ?
Fe1 C23 2.060(3) . ?
Fe2 C7 2.038(3) . ?
Fe2 C9 2.043(3) . ?
Fe2 C14 2.043(4) . ?
Fe2 C16 2.043(4) . ?
Fe2 C19 2.067(4) . ?
Fe2 C21 2.035(4) . ?
Fe2 C22 2.048(4) . ?
Fe2 C24 2.046(4) . ?
Fe2 C25 2.047(4) . ?
Fe2 C26 2.044(4) . ?
O1 C10 1.262(4) . ?
O2 C34 1.270(4) . ?
O3 C6 1.264(4) . ?
O11 C10 1.254(4) . ?
O5 C5 1.254(4) . ?
O6 C34 1.252(4) . ?
O7 C5 1.263(4) . ?
O8 C6 1.251(4) . ?
O10 C2 1.434(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C10 1.481(4) . ?
C3 C11 1.422(4) . ?
C3 C12 1.429(4) . ?
C34 C7 1.477(4) . ?
C5 C9 1.476(4) . ?
C6 C8 1.466(4) . ?
C7 C14 1.431(5) . ?
C7 C16 1.425(5) . ?
C8 C13 1.434(4) . ?
C8 C17 1.422(4) . ?
C9 C19 1.429(4) . ?
C9 C21 1.428(5) . ?
C11 H11 0.9300 . ?
C11 C18 1.426(5) . ?
C12 H12 0.9300 . ?
C12 C15 1.424(5) . ?
C13 H13 0.9300 . ?
C13 C20 1.416(5) . ?
C14 H14 0.9300 . ?
C14 C24 1.414(6) . ?
C15 H15 0.9300 . ?
C15 C18 1.403(6) . ?
C16 H16 0.9300 . ?
C16 C25 1.410(5) . ?
C17 H17 0.9300 . ?
C17 C23 1.418(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C22 1.420(5) . ?
C20 H20 0.9300 . ?
C20 C23 1.397(6) . ?
C21 H21 0.9300 . ?
C21 C26 1.422(5) . ?
C22 H22 0.9300 . ?
C22 C26 1.399(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.408(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.3900 . ?
C31 C27 1.3900 . ?
C30 H30 0.9300 . ?
C30 C1 1.3900 . ?
C1 C28 1.3900 . ?
C1 P1 1.770(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C27 1.3900 . ?
C27 H27 0.9300 . ?
P1 C35 2.344(16) . ?
P1 C35 2.344(16) 2 ?
P1 C35 2.344(16) 3 ?
C32 C35 1.829(17) . ?
C32 C35 1.829(17) 2 ?
C32 C35 1.829(17) 3 ?
C35 C35 1.034(14) 3 ?
C35 C35 1.034(14) 2 ?

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
O1 In1 O7 101.87(8) . 2_655 ?
O1 In1 O9 92.72(7) . 2_655 ?
O1 In1 O9 95.32(8) . . ?
O1 In1 O10 170.25(9) . . ?
O2 In1 O1 92.36(8) . . ?
O2 In1 O7 84.56(9) . 2_655 ?
O2 In1 O9 174.73(8) . 2_655 ?
O2 In1 O9 96.16(8) . . ?
O2 In1 O10 95.76(8) . . ?
O7 In1 O9 162.75(8) 2_655 . ?
O7 In1 O10 84.31(8) 2_655 . ?
O9 In1 O7 95.76(8) 2_655 2_655 ?
O9 In1 O9 81.97(10) 2_655 . ?
O9 In1 O10 79.05(7) 2_655 . ?
O9 In1 O10 78.47(7) . . ?
O3 In2 O3 87.00(9) 2_655 . ?
O3 In2 O3 87.00(9) 3_665 . ?
O3 In2 O3 87.01(9) 2_655 3_665 ?
O3 In2 O9 99.85(8) 2_655 3_665 ?
O3 In2 O9 173.13(8) 3_665 2_655 ?
O3 In2 O9 99.85(8) 3_665 . ?
O3 In2 O9 92.82(8) 3_665 3_665 ?
O3 In2 O9 173.12(8) 2_655 . ?
O3 In2 O9 173.13(8) . 3_665 ?
O3 In2 O9 92.82(7) . . ?
O3 In2 O9 92.81(8) 2_655 2_655 ?
O3 In2 O9 99.85(8) . 2_655 ?
O9 In2 O9 80.44(7) 3_665 . ?
O9 In2 O9 80.44(7) 2_655 . ?
O9 In2 O9 80.44(7) 3_665 2_655 ?
O11 In3 Cl1 92.54(7) 3_665 . ?
O11 In3 O5 83.59(8) 3_665 . ?
O11 In3 O6 166.93(8) 3_665 . ?
O11 In3 O8 91.32(9) 3_665 . ?
O11 In3 O9 93.88(8) 3_665 . ?
O5 In3 Cl1 91.55(7) . . ?
O6 In3 Cl1 86.88(6) . . ?
O6 In3 O5 83.38(8) . . ?
O8 In3 Cl1 88.61(7) . . ?
O8 In3 O5 174.91(9) . . ?
O8 In3 O6 101.71(9) . . ?
O9 In3 Cl1 173.27(6) . . ?
O9 In3 O5 91.17(8) . . ?
O9 In3 O6 87.32(8) . . ?
O9 In3 O8 89.23(8) . . ?
C3 Fe1 C11 40.86(13) . . ?
C3 Fe1 C12 41.05(12) . . ?
C3 Fe1 C13 115.31(13) . . ?
C3 Fe1 C15 68.15(12) . . ?
C3 Fe1 C17 133.36(13) . . ?
C3 Fe1 C18 68.34(13) . . ?
C3 Fe1 C23 172.78(17) . . ?
C8 Fe1 C3 109.40(11) . . ?
C8 Fe1 C11 113.57(13) . . ?
C8 Fe1 C12 134.34(13) . . ?
C8 Fe1 C13 41.43(13) . . ?
C8 Fe1 C15 174.47(15) . . ?
C8 Fe1 C17 41.03(12) . . ?
C8 Fe1 C18 144.57(16) . . ?
C8 Fe1 C23 68.19(12) . . ?
C11 Fe1 C12 69.05(15) . . ?
C11 Fe1 C15 68.11(16) . . ?
C11 Fe1 C18 40.81(14) . . ?
C11 Fe1 C23 133.05(17) . . ?
C12 Fe1 C15 40.63(14) . . ?
C12 Fe1 C18 68.35(16) . . ?
C12 Fe1 C23 145.34(15) . . ?
C13 Fe1 C11 145.84(13) . . ?
C13 Fe1 C12 109.96(15) . . ?
C13 Fe1 C15 134.45(16) . . ?
C13 Fe1 C17 69.06(15) . . ?
C13 Fe1 C18 172.86(15) . . ?
C13 Fe1 C23 67.78(16) . . ?
C15 Fe1 C23 114.87(14) . . ?
C17 Fe1 C11 108.13(16) . . ?
C17 Fe1 C12 173.84(13) . . ?
C17 Fe1 C15 144.21(14) . . ?
C17 Fe1 C18 113.40(16) . . ?
C17 Fe1 C23 40.47(14) . . ?
C18 Fe1 C15 39.93(17) . . ?
C18 Fe1 C23 109.38(15) . . ?
C7 Fe2 C9 109.23(12) . . ?
C7 Fe2 C14 41.03(14) . . ?
C7 Fe2 C16 40.88(13) . . ?
C7 Fe2 C19 122.48(14) . . ?
C7 Fe2 C22 156.76(17) . . ?
C7 Fe2 C24 68.16(15) . . ?
C7 Fe2 C25 67.96(15) . . ?
C7 Fe2 C26 162.48(17) . . ?
C9 Fe2 C19 40.67(13) . . ?
C9 Fe2 C22 68.20(14) . . ?
C9 Fe2 C24 153.99(17) . . ?
C9 Fe2 C25 164.90(17) . . ?
C9 Fe2 C26 68.23(14) . . ?
C14 Fe2 C9 120.25(14) . . ?
C14 Fe2 C16 68.96(16) . . ?
C14 Fe2 C19 156.40(14) . . ?
C14 Fe2 C22 160.88(17) . . ?
C14 Fe2 C24 40.47(16) . . ?
C14 Fe2 C25 68.13(18) . . ?
C14 Fe2 C26 124.00(18) . . ?
C16 Fe2 C9 127.89(14) . . ?
C16 Fe2 C19 109.87(16) . . ?
C16 Fe2 C22 121.20(17) . . ?
C16 Fe2 C24 68.19(18) . . ?
C16 Fe2 C25 40.33(15) . . ?
C16 Fe2 C26 154.16(16) . . ?
C21 Fe2 C7 125.89(14) . . ?
C21 Fe2 C9 40.99(13) . . ?
C21 Fe2 C14 105.91(17) . . ?
C21 Fe2 C16 164.50(14) . . ?
C21 Fe2 C19 68.63(15) . . ?
C21 Fe2 C22 68.37(17) . . ?
C21 Fe2 C24 118.04(18) . . ?
C21 Fe2 C25 152.85(16) . . ?
C21 Fe2 C26 40.80(15) . . ?
C22 Fe2 C19 40.38(15) . . ?
C24 Fe2 C19 162.67(16) . . ?
C24 Fe2 C22 124.67(17) . . ?
C24 Fe2 C25 40.2(2) . . ?
C25 Fe2 C19 127.21(17) . . ?
C25 Fe2 C22 108.14(17) . . ?
C26 Fe2 C19 67.72(17) . . ?
C26 Fe2 C22 39.99(19) . . ?
C26 Fe2 C24 106.09(18) . . ?
C26 Fe2 C25 119.09(16) . . ?
C10 O1 In1 137.52(19) . . ?
C34 O2 In1 120.19(18) . . ?
C6 O3 In2 129.52(19) . . ?
C10 O11 In3 130.93(18) . 2_655 ?
C5 O5 In3 135.2(2) . . ?
C34 O6 In3 131.19(19) . . ?
C5 O7 In1 121.31(19) . 3_665 ?
C6 O8 In3 142.32(19) . . ?
In1 O9 In1 103.94(7) 3_665 . ?
In1 O9 In2 98.01(7) 3_665 . ?
In1 O9 In2 97.16(7) . . ?
In3 O9 In1 120.23(8) . . ?
In3 O9 In1 112.58(8) . 3_665 ?
In3 O9 In2 121.32(8) . . ?
In1 O10 In1 97.54(9) 2_655 3_665 ?
In1 O10 In1 97.54(9) 2_655 . ?
In1 O10 In1 97.54(9) 3_665 . ?
C2 O10 In1 119.73(7) . . ?
C2 O10 In1 119.73(7) . 2_655 ?
C2 O10 In1 119.73(7) . 3_665 ?
O10 C2 H2A 109.5 . . ?
O10 C2 H2B 109.5 . . ?
O10 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C3 Fe1 124.41(19) . . ?
C11 C3 Fe1 69.78(17) . . ?
C11 C3 C10 126.7(3) . . ?
C11 C3 C12 108.4(3) . . ?
C12 C3 Fe1 69.76(17) . . ?
C12 C3 C10 124.9(3) . . ?
O2 C34 C7 116.9(3) . . ?
O6 C34 O2 125.0(3) . . ?
O6 C34 C7 118.1(3) . . ?
O5 C5 O7 125.1(3) . . ?
O5 C5 C9 117.2(3) . . ?
O7 C5 C9 117.6(3) . . ?
O3 C6 C8 117.1(3) . . ?
O8 C6 O3 126.1(3) . . ?
O8 C6 C8 116.8(3) . . ?
C34 C7 Fe2 122.1(2) . . ?
C14 C7 Fe2 69.7(2) . . ?
C14 C7 C34 125.2(3) . . ?
C16 C7 Fe2 69.7(2) . . ?
C16 C7 C34 126.4(3) . . ?
C16 C7 C14 108.2(3) . . ?
C6 C8 Fe1 119.38(19) . . ?
C13 C8 Fe1 70.03(17) . . ?
C13 C8 C6 126.7(3) . . ?
C17 C8 Fe1 70.29(17) . . ?
C17 C8 C6 124.9(3) . . ?
C17 C8 C13 108.0(3) . . ?
C5 C9 Fe2 122.4(2) . . ?
C19 C9 Fe2 70.6(2) . . ?
C19 C9 C5 127.3(3) . . ?
C21 C9 Fe2 69.20(19) . . ?
C21 C9 C5 124.4(3) . . ?
C21 C9 C19 108.1(3) . . ?
O1 C10 C3 116.7(3) . . ?
O11 C10 O1 126.8(3) . . ?
O11 C10 C3 116.5(3) . . ?
Fe1 C11 H11 125.9 . . ?
C3 C11 Fe1 69.36(18) . . ?
C3 C11 H11 126.3 . . ?
C3 C11 C18 107.3(3) . . ?
C18 C11 Fe1 70.0(2) . . ?
C18 C11 H11 126.3 . . ?
Fe1 C12 H12 125.6 . . ?
C3 C12 Fe1 69.19(17) . . ?
C3 C12 H12 126.5 . . ?
C15 C12 Fe1 70.33(19) . . ?
C15 C12 C3 107.0(3) . . ?
C15 C12 H12 126.5 . . ?
Fe1 C13 H13 125.7 . . ?
C8 C13 Fe1 68.54(17) . . ?
C8 C13 H13 126.4 . . ?
C20 C13 Fe1 70.9(2) . . ?
C20 C13 C8 107.2(3) . . ?
C20 C13 H13 126.4 . . ?
Fe2 C14 H14 126.0 . . ?
C7 C14 Fe2 69.3(2) . . ?
C7 C14 H14 126.4 . . ?
C24 C14 Fe2 69.9(2) . . ?
C24 C14 C7 107.1(4) . . ?
C24 C14 H14 126.4 . . ?
Fe1 C15 H15 127.3 . . ?
C12 C15 Fe1 69.04(18) . . ?
C12 C15 H15 125.6 . . ?
C18 C15 Fe1 69.7(2) . . ?
C18 C15 C12 108.8(3) . . ?
C18 C15 H15 125.6 . . ?
Fe2 C16 H16 125.8 . . ?
C7 C16 Fe2 69.4(2) . . ?
C7 C16 H16 126.4 . . ?
C25 C16 Fe2 70.0(2) . . ?
C25 C16 C7 107.3(4) . . ?
C25 C16 H16 126.4 . . ?
Fe1 C17 H17 125.9 . . ?
C8 C17 Fe1 68.68(17) . . ?
C8 C17 H17 126.4 . . ?
C23 C17 Fe1 70.59(19) . . ?
C23 C17 C8 107.2(3) . . ?
C23 C17 H17 126.4 . . ?
Fe1 C18 H18 126.2 . . ?
C11 C18 Fe1 69.20(19) . . ?
C11 C18 H18 125.8 . . ?
C15 C18 Fe1 70.4(2) . . ?
C15 C18 C11 108.4(3) . . ?
C15 C18 H18 125.8 . . ?
Fe2 C19 H19 127.3 . . ?
C9 C19 Fe2 68.76(19) . . ?
C9 C19 H19 126.4 . . ?
C22 C19 Fe2 69.1(2) . . ?
C22 C19 C9 107.2(3) . . ?
C22 C19 H19 126.4 . . ?
C13 C20 H20 125.7 . . ?
C23 C20 C13 108.6(3) . . ?
C23 C20 H20 125.7 . . ?
Fe2 C21 H21 125.4 . . ?
C9 C21 Fe2 69.81(19) . . ?
C9 C21 H21 126.4 . . ?
C26 C21 Fe2 69.9(2) . . ?
C26 C21 C9 107.1(3) . . ?
C26 C21 H21 126.4 . . ?
Fe2 C22 H22 125.5 . . ?
C19 C22 Fe2 70.6(2) . . ?
C19 C22 H22 125.7 . . ?
C26 C22 Fe2 69.9(2) . . ?
C26 C22 C19 108.7(3) . . ?
C26 C22 H22 125.7 . . ?
Fe1 C23 H23 126.7 . . ?
C17 C23 Fe1 68.94(18) . . ?
C17 C23 H23 125.5 . . ?
C20 C23 Fe1 70.4(2) . . ?
C20 C23 C17 109.0(3) . . ?
C20 C23 H23 125.5 . . ?
Fe2 C24 H24 126.3 . . ?
C14 C24 Fe2 69.7(2) . . ?
C14 C24 H24 125.7 . . ?
C25 C24 Fe2 69.9(2) . . ?
C25 C24 C14 108.5(3) . . ?
C25 C24 H24 125.7 . . ?
Fe2 C25 H25 126.5 . . ?
C16 C25 Fe2 69.7(2) . . ?
C16 C25 H25 125.6 . . ?
C24 C25 Fe2 69.8(2) . . ?
C24 C25 C16 108.9(3) . . ?
C24 C25 H25 125.6 . . ?
Fe2 C26 H26 126.6 . . ?
C21 C26 Fe2 69.3(2) . . ?
C21 C26 H26 125.6 . . ?
C22 C26 Fe2 70.1(2) . . ?
C22 C26 C21 108.8(3) . . ?
C22 C26 H26 125.6 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C27 120.0 . . ?
C27 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C1 C30 C31 120.0 . . ?
C1 C30 H30 120.0 . . ?
C30 C1 P1 119.5(2) . . ?
C28 C1 C30 120.0 . . ?
C28 C1 P1 120.5(2) . . ?
C1 C28 H28 120.0 . . ?
C29 C28 C1 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C29 C28 120.0 . . ?
C27 C29 H29 120.0 . . ?
C31 C27 H27 120.0 . . ?
C29 C27 C31 120.0 . . ?
C29 C27 H27 120.0 . . ?
C1 P1 C1 110.5(3) 2 3 ?
C1 P1 C1 110.5(3) 2 . ?
C1 P1 C1 110.5(3) 3 . ?
C1 P1 C35 105.1(4) . 2 ?
C1 P1 C35 122.2(4) 2 2 ?
C1 P1 C35 105.1(5) 3 . ?
C1 P1 C35 122.2(3) . . ?
C1 P1 C35 97.0(4) 2 . ?
C1 P1 C35 105.1(5) 2 3 ?
C1 P1 C35 97.0(4) 3 2 ?
C1 P1 C35 97.0(3) . 3 ?
C1 P1 C35 122.2(4) 3 3 ?
C35 P1 C35 25.5(3) 3 . ?
C35 P1 C35 25.5(3) 3 2 ?
C35 P1 C35 25.5(3) 2 . ?
C35 C32 C35 32.8(6) . 3 ?
C35 C32 C35 32.8(6) . 2 ?
C35 C32 C35 32.8(6) 2 3 ?
C32 C35 P1 146.2(5) . . ?
C35 C35 P1 77.26(17) 2 . ?
C35 C35 P1 77.26(17) 3 . ?
C35 C35 C32 73.6(3) 3 . ?
C35 C35 C32 73.6(3) 2 . ?
C35 C35 C35 60.000(11) 3 2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O1 C10 O11 -5.4(5) . . . . ?
In1 O1 C10 C3 175.3(2) . . . . ?
In1 O2 C34 O6 3.2(4) . . . . ?
In1 O2 C34 C7 -176.4(2) . . . . ?
In1 O7 C5 O5 -0.7(4) 3_665 . . . ?
In1 O7 C5 C9 177.6(2) 3_665 . . . ?
In2 O3 C6 O8 8.7(4) . . . . ?
In2 O3 C6 C8 -170.69(18) . . . . ?
In3 O11 C10 O1 -8.2(4) 2_655 . . . ?
In3 O11 C10 C3 171.06(19) 2_655 . . . ?
In3 O5 C5 O7 -50.1(4) . . . . ?
In3 O5 C5 C9 131.6(3) . . . . ?
In3 O6 C34 O2 64.1(4) . . . . ?
In3 O6 C34 C7 -116.3(3) . . . . ?
In3 O8 C6 O3 25.5(5) . . . . ?
In3 O8 C6 C8 -155.1(3) . . . . ?
Fe1 C3 C10 O1 -103.0(3) . . . . ?
Fe1 C3 C10 O11 77.6(3) . . . . ?
Fe1 C3 C11 C18 -60.0(2) . . . . ?
Fe1 C3 C12 C15 60.5(2) . . . . ?
Fe1 C8 C13 C20 -60.7(2) . . . . ?
Fe1 C8 C17 C23 60.4(2) . . . . ?
Fe1 C11 C18 C15 -59.6(3) . . . . ?
Fe1 C12 C15 C18 58.5(3) . . . . ?
Fe1 C13 C20 C23 -58.7(3) . . . . ?
Fe1 C15 C18 C11 58.9(2) . . . . ?
Fe1 C17 C23 C20 59.2(3) . . . . ?
Fe2 C7 C14 C24 59.9(3) . . . . ?
Fe2 C7 C16 C25 -60.0(3) . . . . ?
Fe2 C9 C19 C22 58.5(3) . . . . ?
Fe2 C9 C21 C26 -60.3(3) . . . . ?
Fe2 C14 C24 C25 59.3(3) . . . . ?
Fe2 C16 C25 C24 -59.0(3) . . . . ?
Fe2 C19 C22 C26 59.7(3) . . . . ?
Fe2 C21 C26 C22 -59.1(3) . . . . ?
Fe2 C22 C26 C21 58.6(3) . . . . ?
Fe2 C24 C25 C16 58.9(3) . . . . ?
O2 C34 C7 Fe2 -82.3(3) . . . . ?
O2 C34 C7 C14 -168.8(3) . . . . ?
O2 C34 C7 C16 5.1(5) . . . . ?
O3 C6 C8 Fe1 -88.1(3) . . . . ?
O3 C6 C8 C13 -2.1(4) . . . . ?
O3 C6 C8 C17 -173.6(3) . . . . ?
O5 C5 C9 Fe2 -71.9(3) . . . . ?
O5 C5 C9 C19 -161.2(3) . . . . ?
O5 C5 C9 C21 13.8(5) . . . . ?
O6 C34 C7 Fe2 98.1(3) . . . . ?
O6 C34 C7 C14 11.6(5) . . . . ?
O6 C34 C7 C16 -174.5(3) . . . . ?
O7 C5 C9 Fe2 109.7(3) . . . . ?
O7 C5 C9 C19 20.3(5) . . . . ?
O7 C5 C9 C21 -164.7(3) . . . . ?
O8 C6 C8 Fe1 92.5(3) . . . . ?
O8 C6 C8 C13 178.5(3) . . . . ?
O8 C6 C8 C17 7.0(4) . . . . ?
C3 C11 C18 Fe1 59.6(2) . . . . ?
C3 C11 C18 C15 -0.1(4) . . . . ?
C3 C12 C15 Fe1 -59.8(2) . . . . ?
C3 C12 C15 C18 -1.3(4) . . . . ?
C34 C7 C14 Fe2 115.6(3) . . . . ?
C34 C7 C14 C24 175.5(3) . . . . ?
C34 C7 C16 Fe2 -115.6(3) . . . . ?
C34 C7 C16 C25 -175.6(3) . . . . ?
C5 C9 C19 Fe2 116.4(3) . . . . ?
C5 C9 C19 C22 175.0(3) . . . . ?
C5 C9 C21 Fe2 -115.7(3) . . . . ?
C5 C9 C21 C26 -176.0(3) . . . . ?
C6 C8 C13 Fe1 -112.3(3) . . . . ?
C6 C8 C13 C20 -173.0(3) . . . . ?
C6 C8 C17 Fe1 112.7(3) . . . . ?
C6 C8 C17 C23 173.0(3) . . . . ?
C7 C14 C24 Fe2 -59.5(3) . . . . ?
C7 C14 C24 C25 -0.2(5) . . . . ?
C7 C16 C25 Fe2 59.6(3) . . . . ?
C7 C16 C25 C24 0.6(5) . . . . ?
C8 C13 C20 C23 0.4(4) . . . . ?
C8 C17 C23 Fe1 -59.1(2) . . . . ?
C8 C17 C23 C20 0.1(4) . . . . ?
C9 C19 C22 Fe2 -58.3(2) . . . . ?
C9 C19 C22 C26 1.4(5) . . . . ?
C9 C21 C26 Fe2 60.2(3) . . . . ?
C9 C21 C26 C22 1.1(5) . . . . ?
C10 C3 C11 Fe1 -118.5(3) . . . . ?
C10 C3 C11 C18 -178.4(3) . . . . ?
C10 C3 C12 Fe1 118.5(3) . . . . ?
C10 C3 C12 C15 179.0(3) . . . . ?
C11 C3 C10 O1 -13.7(4) . . . . ?
C11 C3 C10 O11 166.9(3) . . . . ?
C11 C3 C12 Fe1 -59.2(2) . . . . ?
C11 C3 C12 C15 1.2(3) . . . . ?
C12 C3 C10 O1 169.0(3) . . . . ?
C12 C3 C10 O11 -10.4(4) . . . . ?
C12 C3 C11 Fe1 59.2(2) . . . . ?
C12 C3 C11 C18 -0.7(4) . . . . ?
C12 C15 C18 Fe1 -58.1(2) . . . . ?
C12 C15 C18 C11 0.8(4) . . . . ?
C13 C8 C17 Fe1 -60.2(2) . . . . ?
C13 C8 C17 C23 0.2(3) . . . . ?
C13 C20 C23 Fe1 58.0(2) . . . . ?
C13 C20 C23 C17 -0.3(4) . . . . ?
C14 C7 C16 Fe2 59.3(3) . . . . ?
C14 C7 C16 C25 -0.7(4) . . . . ?
C14 C24 C25 Fe2 -59.1(3) . . . . ?
C14 C24 C25 C16 -0.2(5) . . . . ?
C16 C7 C14 Fe2 -59.3(2) . . . . ?
C16 C7 C14 C24 0.6(4) . . . . ?
C17 C8 C13 Fe1 60.3(2) . . . . ?
C17 C8 C13 C20 -0.4(3) . . . . ?
C19 C9 C21 Fe2 60.1(2) . . . . ?
C19 C9 C21 C26 -0.2(4) . . . . ?
C19 C22 C26 Fe2 -60.1(3) . . . . ?
C19 C22 C26 C21 -1.5(5) . . . . ?
C21 C9 C19 Fe2 -59.2(2) . . . . ?
C21 C9 C19 C22 -0.7(4) . . . . ?
C31 C30 C1 C28 0.0 . . . . ?
C31 C30 C1 P1 -178.3(3) . . . . ?
C30 C31 C27 C29 0.0 . . . . ?
C30 C1 C28 C29 0.0 . . . . ?
C30 C1 P1 C1 -168.4(3) . . . 3 ?
C30 C1 P1 C1 68.9(5) . . . 2 ?
C30 C1 P1 C35 -64.8(3) . . . 2 ?
C30 C1 P1 C35 -44.0(5) . . . . ?
C30 C1 P1 C35 -40.2(4) . . . 3 ?
C1 C28 C29 C27 0.0 . . . . ?
C28 C1 P1 C1 13.4(5) . . . 3 ?
C28 C1 P1 C1 -109.4(2) . . . 2 ?
C28 C1 P1 C35 141.6(4) . . . 3 ?
C28 C1 P1 C35 117.0(3) . . . 2 ?
C28 C1 P1 C35 137.8(4) . . . . ?
C28 C29 C27 C31 0.0 . . . . ?
C27 C31 C30 C1 0.0 . . . . ?
P1 C1 C28 C29 178.3(3) . . . . ?
C35 C32 C35 P1 -31.41(5) 2 . . . ?
C35 C32 C35 P1 31.42(5) 3 . . . ?
C35 C32 C35 C35 62.83(11) 3 . . 2 ?
C35 C32 C35 C35 -62.83(10) 2 . . 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 0.000 515.8 62.7 ?
2 0.089 0.185 0.484 9.2 0.1 ?
3 0.000 0.178 0.622 7.3 -0.0 ?
4 0.000 0.822 0.378 7.3 0.0 ?
5 -0.089 0.815 0.516 9.2 0.1 ?
6 0.095 0.911 0.484 9.2 0.1 ?
7 0.333 0.667 0.667 515.8 62.7 ?
8 0.149 0.571 0.151 9.2 0.1 ?
9 0.156 0.489 0.289 7.3 -0.0 ?
10 0.156 0.667 0.044 7.3 0.0 ?
11 0.185 0.095 0.516 9.2 0.1 ?
12 0.178 0.178 0.378 7.3 0.0 ?
13 0.178 0.000 0.622 7.3 -0.0 ?
14 0.244 0.482 0.182 9.2 0.1 ?
15 0.238 0.756 0.182 9.2 0.1 ?
16 0.333 0.489 0.044 7.3 0.0 ?
17 0.333 0.844 0.289 7.3 -0.0 ?
18 0.423 0.851 0.151 9.2 0.1 ?
19 0.429 0.577 0.151 9.2 0.1 ?
20 0.667 0.333 0.333 515.8 62.7 ?
21 0.482 0.238 0.818 9.2 0.1 ?
22 0.489 0.156 0.956 7.3 -0.0 ?
23 0.489 0.333 0.711 7.3 0.0 ?
24 0.511 0.667 0.289 7.3 -0.0 ?
25 0.518 0.762 0.182 9.2 0.1 ?
26 0.511 0.844 0.044 7.3 0.0 ?
27 0.577 0.149 0.849 9.2 0.1 ?
28 0.571 0.423 0.849 9.2 0.1 ?
29 0.667 0.156 0.711 7.3 0.0 ?
30 0.667 0.511 0.956 7.3 -0.0 ?
31 0.756 0.518 0.818 9.2 0.1 ?
32 0.762 0.244 0.818 9.2 0.1 ?
33 0.815 0.905 0.484 9.2 0.1 ?
34 0.822 0.822 0.622 7.3 -0.0 ?
35 0.822 0.000 0.378 7.3 0.0 ?
36 0.844 0.333 0.956 7.3 -0.0 ?
37 0.851 0.429 0.849 9.2 0.1 ?
38 0.844 0.511 0.711 7.3 0.0 ?
39 0.905 0.089 0.516 9.2 0.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.758
_oxdiff_exptl_absorpt_empirical_full_min 0.526
####################################################################### 
# 
# 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_5-3-4_auto
_database_code_depnum_ccdc_archive 'CCDC 2281566'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_audit_creation_date             2023-07-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C304 H224 Fe24 In28 N8 O116'
_chemical_formula_sum            'C304 H216 Fe24 In28 N8 O116'
_chemical_formula_weight         10392.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In Fe C N H O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1337 3.9104 '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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   35.1846(4)
_cell_length_b                   35.1846(4)
_cell_length_c                   15.8530(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19625.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17039
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.1420
_cell_measurement_theta_min      3.0950
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    13.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10040
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            69336
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.691
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  51.00   0.50    6.50    --   73.53 -62.00  37.00   78
  2  ω    -94.00  -3.00   0.50    6.50    --  -74.78  69.00 -49.00  182
  3  ω    -29.00  12.00   0.50    1.44    --   -0.62  93.00  49.00   82
  4  ω    -28.00   7.00   0.50    1.44    --   -0.62 -93.00 -62.00   70
  5  ω    104.00 147.00   0.50    6.50    --   73.53 125.00 120.00   86
  6  ω   -141.00 -81.00   0.50    6.50    --  -74.78-125.00-120.00  120
  7  ω   -134.00 -91.00   0.50    6.50    --  -74.78 -99.00-120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0350771000
_diffrn_orient_matrix_UB_12      -0.0078561000
_diffrn_orient_matrix_UB_13      0.0281021000
_diffrn_orient_matrix_UB_21      -0.0037689000
_diffrn_orient_matrix_UB_22      0.0265804000
_diffrn_orient_matrix_UB_23      0.0598119000
_diffrn_orient_matrix_UB_31      -0.0144235000
_diffrn_orient_matrix_UB_32      -0.0260354000
_diffrn_orient_matrix_UB_33      0.0525505000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12306
_reflns_number_total             22086
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.932
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         22086
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.010
_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)+(0.1148P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2001
_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,H) groups
2. Restrained planarity
 C21, C02L, C036, C035, C02W
 with sigma of 0.1
 C037, C039, C034, C22, C24
 with sigma of 0.1
3. Rigid bond restraints
 C21, C02L, C02W, C036, C035
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C24, C037, C039, C034, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C21 \\sim C02L \\sim C02W \\sim C036 \\sim C035: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 1.7A
C22 \\sim C24 \\sim C037 \\sim C039 \\sim C034: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 1.7A
Uanis(C21) \\sim Ueq, Uanis(C035) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C034) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C032) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C02Y) \\sim Ueq,
Uanis(C02U) \\sim Ueq, Uanis(C028) \\sim Ueq, Uanis(C02V) \\sim Ueq,
Uanis(C038) \\sim Ueq, Uanis(C02Z) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C037) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C034)
\\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Rigid body (RIGU) restrains
 C21, C035, C036, C02W, C02L
 with sigma for 1-2 distances of 55 and sigma for 1-3 distances of 55
 C039, C037, C24, C22, C034
 with sigma for 1-2 distances of 55 and sigma for 1-3 distances of 55
6.a Rotating group:
 O014(H01A,H01B)
6.b Ternary CH refined with riding coordinates:
 C031(H031), C034(H034), C035(H035), C036(H036)
6.c Aromatic/amide H refined with riding coordinates:
 C01E(H01E), C01O(H01O), C01P(H01P), C01R(H01R), C01S(H01S), C01U(H01U),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Z(H01Z), C020(H020), C021(H021),
 C024(H024), C025(H025), C027(H027), C029(H029), C02A(H02A), C02B(H02B),
 C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H),
 C02I(H02I), C02J(H02J), C02K(H02K), C02M(H02M), C02N(H02N), C02O(H02O),
 C02P(H02P), C02Q(H02Q), C02S(H02T), C02T(H02U), C02U(H02V), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C032(H032), C038(H038),
 C039(H039), C21(H21), C22(H22), C24(H24), C0AA(H0AA)
6.d Idealised Me refined as rotating group:
 C02R(H02L,H02R,H02S)
;
_atom_sites_solution_hydrogens   mixed
_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
In01 In 0.48907(2) 0.75598(2) 0.75791(4) 0.05471(16) Uani 1 1 d . . . . .
In02 In 0.53497(2) 0.65832(2) 0.74962(4) 0.05484(16) Uani 1 1 d . . . . .
In03 In 0.54646(2) 0.83418(2) 0.65019(4) 0.06099(17) Uani 1 1 d . . . . .
In04 In 0.54525(2) 0.73687(2) 0.59733(4) 0.05909(17) Uani 1 1 d . . . . .
In05 In 0.46079(2) 0.69207(2) 0.62034(5) 0.06524(18) Uani 1 1 d . . . . .
In06 In 0.46245(2) 0.78425(2) 0.56836(5) 0.06868(19) Uani 1 1 d . . . . .
In07 In 0.38589(2) 0.75690(2) 0.69363(6) 0.0946(3) Uani 1 1 d . . . . .
Fe08 Fe 0.57169(4) 0.58612(4) 0.48731(10) 0.0734(4) Uani 1 1 d . . . . .
Fe09 Fe 0.63972(4) 0.75673(4) 0.89460(10) 0.0792(4) Uani 1 1 d . . . . .
Fe0A Fe 0.42878(4) 0.90514(4) 0.80743(12) 0.0844(5) Uani 1 1 d . . . . .
Fe0B Fe 0.39795(5) 0.64784(5) 0.94065(14) 0.1042(6) Uani 1 1 d . . . . .
Fe0C Fe 0.56386(6) 0.84999(6) 0.33359(13) 0.1160(7) Uani 1 1 d . . . . .
Fe0D Fe 0.33172(7) 0.71088(6) 0.4202(2) 0.1829(15) Uani 1 1 d . . . . .
O00E O 0.51141(13) 0.70618(12) 0.6895(3) 0.0516(12) Uani 1 1 d . . . . .
O00F O 0.44332(13) 0.74718(12) 0.6667(4) 0.0553(13) Uani 1 1 d . . . . .
O00G O 0.51370(13) 0.78429(13) 0.6458(3) 0.0540(13) Uani 1 1 d . . . . .
O00H O 0.58457(14) 0.65950(15) 0.6647(4) 0.0590(14) Uani 1 1 d . . . . .
O00I O 0.53716(15) 0.75415(15) 0.8398(4) 0.0644(15) Uani 1 1 d . . . . .
O00J O 0.48993(15) 0.73001(15) 0.5278(4) 0.0612(14) Uani 1 1 d . . . . .
O00K O 0.47383(15) 0.80872(15) 0.8117(4) 0.0651(15) Uani 1 1 d . . . . .
O00L O 0.57042(16) 0.68848(16) 0.5428(4) 0.0686(15) Uani 1 1 d . . . . .
O00M O 0.59261(14) 0.74971(15) 0.6785(4) 0.0613(14) Uani 1 1 d . . . . .
O00N O 0.51518(17) 0.85134(17) 0.7605(4) 0.0776(18) Uani 1 1 d . . . . .
O00O O 0.55736(18) 0.69389(16) 0.8474(4) 0.0739(17) Uani 1 1 d . . . . .
O00P O 0.48397(15) 0.64381(16) 0.8173(4) 0.0707(16) Uani 1 1 d . . . . .
O00Q O 0.56467(18) 0.76469(18) 0.4874(4) 0.0752(17) Uani 1 1 d . . . . .
O00R O 0.43896(17) 0.83348(16) 0.6250(4) 0.0715(16) Uani 1 1 d . . . . .
O00S O 0.51271(16) 0.61741(16) 0.6574(5) 0.0661(15) Uani 1 1 d . . . . .
O00T O 0.48509(16) 0.64733(16) 0.5500(4) 0.0710(16) Uani 1 1 d . . . . .
O00U O 0.51366(17) 0.86025(17) 0.5455(5) 0.0764(18) Uani 1 1 d . . . . .
O00V O 0.45681(18) 0.72824(17) 0.8529(4) 0.0765(18) Uani 1 1 d . . . . .
O00W O 0.43976(16) 0.65882(17) 0.7215(5) 0.0763(18) Uani 1 1 d . . . . .
O00X O 0.59045(15) 0.80936(16) 0.7262(4) 0.0658(15) Uani 1 1 d . . . . .
O00Y O 0.58517(19) 0.8192(2) 0.5457(5) 0.085(2) Uani 1 1 d . . . . .
O00Z O 0.48624(19) 0.81511(18) 0.4691(4) 0.0784(17) Uani 1 1 d . . . . .
N010 N 0.56391(17) 0.61174(16) 0.8083(4) 0.0559(16) Uani 1 1 d . . . . .
O011 O 0.39470(17) 0.81560(16) 0.7187(5) 0.084(2) Uani 1 1 d . . . . .
N012 N 0.61059(18) 0.57249(19) 0.8404(5) 0.068(2) Uani 1 1 d . . . . .
O013 O 0.3729(2) 0.7778(2) 0.5684(7) 0.101(3) Uani 1 1 d . . . . .
O014 O 0.32210(18) 0.76189(18) 0.7227(5) 0.098(2) Uani 1 1 d . . . . .
H01A H 0.310958 0.761908 0.772875 0.148 Uiso 1 1 d R U . . .
H01B H 0.303108 0.764010 0.686335 0.148 Uiso 1 1 d R U . . .
O015 O 0.41267(18) 0.68211(18) 0.5479(5) 0.090(2) Uani 1 1 d . . . . .
O016 O 0.37179(17) 0.70181(19) 0.6470(6) 0.092(2) Uani 1 1 d . . . . .
O017 O 0.4196(2) 0.77031(19) 0.4789(5) 0.099(2) Uani 1 1 d . . . . .
C018 C 0.5851(2) 0.6611(2) 0.5866(7) 0.059(2) Uani 1 1 d . . . . .
O019 O 0.3947(2) 0.7401(2) 0.8182(6) 0.101(2) Uani 1 1 d . . . . .
C01A C 0.4875(2) 0.8418(2) 0.8057(6) 0.059(2) Uani 1 1 d . . . . .
C01B C 0.4707(3) 0.8722(2) 0.8573(6) 0.071(3) Uani 1 1 d . . . . .
C01C C 0.5589(2) 0.7281(2) 0.8692(5) 0.059(2) Uani 1 1 d . . . . .
C01D C 0.6023(2) 0.6301(3) 0.5394(6) 0.070(2) Uani 1 1 d . . . . .
C01E C 0.6011(2) 0.6059(2) 0.8130(5) 0.058(2) Uani 1 1 d . . . . .
H01E H 0.618901 0.624229 0.797862 0.069 Uiso 1 1 calc R U . . .
C01F C 0.4152(3) 0.8399(2) 0.6808(7) 0.068(2) Uani 1 1 d . . . . .
C01G C 0.5044(2) 0.6205(2) 0.5819(7) 0.062(2) Uani 1 1 d . . . . .
C01H C 0.5871(3) 0.7392(2) 0.9299(6) 0.070(2) Uani 1 1 d . . . . .
C01I C 0.5047(3) 0.8451(3) 0.4774(7) 0.072(3) Uani 1 1 d . . . . .
C01J C 0.6044(2) 0.7771(3) 0.7204(6) 0.060(2) Uani 1 1 d . . . . .
C01K C 0.5164(2) 0.5904(2) 0.5215(6) 0.062(2) Uani 1 1 d . . . . .
C01L C 0.4075(3) 0.8803(3) 0.7029(7) 0.078(3) Uani 1 1 d . . . . .
C01M C 0.4203(3) 0.7264(3) 0.8644(8) 0.086(3) Uani 1 1 d . . . . .
C01N C 0.4086(3) 0.7053(3) 0.9409(8) 0.097(4) Uani 1 1 d . . . . .
C01O C 0.3776(4) 0.8930(3) 0.7522(9) 0.108(4) Uani 1 1 d . . . . .
H01O H 0.358173 0.878026 0.774111 0.129 Uiso 1 1 calc R U . . .
C01P C 0.5945(3) 0.7762(3) 0.9606(8) 0.088(3) Uani 1 1 d . . . . .
H01P H 0.580733 0.797903 0.947405 0.106 Uiso 1 1 calc R U . . .
C01Q C 0.4510(2) 0.6436(2) 0.7889(7) 0.070(2) Uani 1 1 d . . . . .
C01R C 0.6076(3) 0.6284(3) 0.4488(7) 0.086(3) Uani 1 1 d . . . . .
H01R H 0.602160 0.647249 0.409482 0.104 Uiso 1 1 calc R U . . .
C01S C 0.6158(3) 0.7148(3) 0.9650(7) 0.096(3) Uani 1 1 d . . . . .
H01S H 0.618126 0.688756 0.955941 0.116 Uiso 1 1 calc R U . . .
C01T C 0.6399(2) 0.7706(3) 0.7695(7) 0.074(3) Uani 1 1 d . . . . .
C01U C 0.5488(3) 0.5793(3) 0.8349(9) 0.104(4) Uani 1 1 d . . . . .
H01U H 0.522917 0.574238 0.837791 0.125 Uiso 1 1 calc R U . . .
C01V C 0.5193(2) 0.5940(3) 0.4336(7) 0.076(3) Uani 1 1 d . . . . .
H01V H 0.512000 0.614841 0.401307 0.091 Uiso 1 1 calc R U . . .
C01W C 0.4376(3) 0.8694(3) 0.9090(7) 0.081(3) Uani 1 1 d . . . . .
H01W H 0.424168 0.847499 0.922313 0.097 Uiso 1 1 calc R U . . .
C01X C 0.4825(3) 0.9105(3) 0.8537(7) 0.083(3) Uani 1 1 d . . . . .
H01X H 0.503109 0.919820 0.823425 0.099 Uiso 1 1 calc R U . . .
C01Y C 0.3849(4) 0.7703(3) 0.5003(11) 0.091(4) Uani 1 1 d . . . . .
C01Z C 0.6154(3) 0.5947(3) 0.5743(8) 0.086(3) Uani 1 1 d . . . . .
H01Z H 0.616351 0.588315 0.631249 0.103 Uiso 1 1 calc R U . . .
C020 C 0.6576(3) 0.7360(4) 0.7811(7) 0.093(3) Uani 1 1 d . . . . .
H020 H 0.650418 0.712688 0.758340 0.111 Uiso 1 1 calc R U . . .
C021 C 0.6898(3) 0.7434(6) 0.8362(9) 0.135(6) Uani 1 1 d . . . . .
H021 H 0.707360 0.725302 0.853675 0.162 Uiso 1 1 calc R U . . .
C022 C 0.5803(3) 0.7971(3) 0.4849(8) 0.084(3) Uani 1 1 d . . . . .
C023 C 0.3796(3) 0.6875(3) 0.5757(9) 0.086(3) Uani 1 1 d . . . . .
C024 C 0.6163(4) 0.8416(4) 0.3837(8) 0.112(4) Uani 1 1 d . . . . .
H024 H 0.627930 0.857728 0.422308 0.134 Uiso 1 1 calc R U . . .
C025 C 0.6393(4) 0.7370(4) 1.0148(7) 0.104(4) Uani 1 1 d . . . . .
H025 H 0.660525 0.728142 1.043921 0.124 Uiso 1 1 calc R U . . .
C026 C 0.4224(3) 0.6239(3) 0.8404(8) 0.089(3) Uani 1 1 d . . . . .
C027 C 0.5766(3) 0.5550(3) 0.8569(10) 0.119(5) Uani 1 1 d . . . . .
H027 H 0.573298 0.530728 0.879164 0.142 Uiso 1 1 calc R U . . .
C028 C 0.5936(3) 0.8111(3) 0.4018(7) 0.090(3) Uani 1 1 d . U . . .
C029 C 0.5314(2) 0.5545(3) 0.5449(7) 0.073(2) Uani 1 1 d . . . . .
H029 H 0.532821 0.544723 0.599265 0.087 Uiso 1 1 calc R U . . .
C02A C 0.5361(3) 0.5587(3) 0.4030(8) 0.090(3) Uani 1 1 d . . . . .
H02A H 0.540740 0.552475 0.346944 0.108 Uiso 1 1 calc R U . . .
C02B C 0.4296(4) 0.6023(3) 0.9147(9) 0.110(4) Uani 1 1 d . . . . .
H02B H 0.453171 0.597016 0.938497 0.132 Uiso 1 1 calc R U . . .
C02C C 0.6593(3) 0.7994(4) 0.8191(7) 0.091(3) Uani 1 1 d . . . . .
H02C H 0.652159 0.824785 0.823086 0.109 Uiso 1 1 calc R U . . .
C02D C 0.3824(3) 0.6255(3) 0.8276(9) 0.106(4) Uani 1 1 d . . . . .
H02D H 0.369824 0.637854 0.783958 0.127 Uiso 1 1 calc R U . . .
C02E C 0.6267(3) 0.5712(4) 0.5059(11) 0.110(4) Uani 1 1 d . . . . .
H02E H 0.635181 0.546246 0.510189 0.132 Uiso 1 1 calc R U . . .
C02F C 0.3932(4) 0.5904(4) 0.9454(11) 0.123(5) Uani 1 1 d . . . . .
H02F H 0.388944 0.575444 0.992771 0.148 Uiso 1 1 calc R U . . .
C02G C 0.5438(3) 0.5365(3) 0.4711(8) 0.089(3) Uani 1 1 d . . . . .
H02G H 0.555613 0.512890 0.469019 0.106 Uiso 1 1 calc R U . . .
C02H C 0.4313(4) 0.6866(4) 1.0008(8) 0.112(4) Uani 1 1 d . . . . .
H02H H 0.457776 0.686308 1.000602 0.134 Uiso 1 1 calc R U . . .
C02I C 0.3814(5) 0.9326(4) 0.7635(12) 0.140(7) Uani 1 1 d . . . . .
H02I H 0.365448 0.948239 0.794738 0.168 Uiso 1 1 calc R U . . .
C02J C 0.6230(3) 0.5915(4) 0.4327(11) 0.116(5) Uani 1 1 d . . . . .
H02J H 0.629601 0.582424 0.379509 0.140 Uiso 1 1 calc R U . . .
C02K C 0.6903(4) 0.7831(6) 0.8597(9) 0.123(5) Uani 1 1 d . . . . .
H02K H 0.707776 0.795176 0.894707 0.148 Uiso 1 1 calc R U . . .
C02L C 0.3481(4) 0.6756(3) 0.5176(10) 0.122(4) Uani 1 1 d . U . . .
C02M C 0.6186(4) 0.8439(5) 0.2929(10) 0.128(5) Uani 1 1 d . U . . .
H02M H 0.632305 0.862464 0.264093 0.153 Uiso 1 1 calc R U . . .
C02N C 0.3697(3) 0.6973(3) 0.9635(10) 0.118(5) Uani 1 1 d . . . . .
H02N H 0.348227 0.705906 0.935155 0.142 Uiso 1 1 calc R U . . .
C02O C 0.4294(4) 0.9121(3) 0.6824(10) 0.113(4) Uani 1 1 d . . . . .
H02O H 0.451094 0.911133 0.648992 0.136 Uiso 1 1 calc R U . . .
C02P C 0.4574(4) 0.9322(4) 0.9045(9) 0.110(4) Uani 1 1 d . . . . .
H02P H 0.458925 0.958198 0.915010 0.132 Uiso 1 1 calc R U . . .
C02Q C 0.6265(4) 0.7746(5) 1.0149(8) 0.109(4) Uani 1 1 d . . . . .
H02Q H 0.636931 0.794741 1.044914 0.131 Uiso 1 1 calc R U . . .
C02R C 0.4916(3) 0.7194(3) 0.4397(8) 0.090(3) Uani 1 1 d . . . . .
H02L H 0.507654 0.736833 0.409912 0.135 Uiso 1 1 calc R U . . .
H02R H 0.466460 0.720084 0.416096 0.135 Uiso 1 1 calc R U . . .
H02S H 0.501681 0.694125 0.434778 0.135 Uiso 1 1 calc R U . . .
C02S C 0.3656(4) 0.6048(4) 0.8934(13) 0.144(7) Uani 1 1 d . . . . .
H02T H 0.339550 0.601435 0.900717 0.173 Uiso 1 1 calc R U . . .
C02T C 0.4295(4) 0.9069(4) 0.9360(10) 0.118(5) Uani 1 1 d . . . . .
H02U H 0.408963 0.913891 0.969477 0.142 Uiso 1 1 calc R U . . .
C02U C 0.5838(4) 0.7958(4) 0.3251(9) 0.122(4) Uani 1 1 d . U . . .
H02V H 0.568924 0.774175 0.318306 0.147 Uiso 1 1 calc R U . . .
C02V C 0.5170(4) 0.8650(4) 0.3971(8) 0.110(4) Uani 1 1 d . U . . .
C02W C 0.3550(5) 0.6583(4) 0.4377(10) 0.143(5) Uani 1 1 d . U . . .
H02W H 0.378049 0.650053 0.415664 0.171 Uiso 1 1 calc R U . . .
C02X C 0.4156(6) 0.9445(3) 0.7162(12) 0.150(7) Uani 1 1 d . . . . .
H02X H 0.425489 0.968913 0.710975 0.180 Uiso 1 1 calc R U . . .
C02Y C 0.5997(5) 0.8175(5) 0.2566(11) 0.139(5) Uani 1 1 d . U . . .
H02Y H 0.596792 0.813212 0.199040 0.167 Uiso 1 1 calc R U . . .
C02Z C 0.5424(4) 0.8967(4) 0.3926(9) 0.117(4) Uani 1 1 d . U . . .
H02Z H 0.553667 0.909877 0.436840 0.140 Uiso 1 1 calc R U . . .
C030 C 0.4091(6) 0.6691(4) 1.0593(11) 0.147(6) Uani 1 1 d . . . . .
H030 H 0.417680 0.656050 1.106611 0.177 Uiso 1 1 calc R U . . .
C031 C 0.3701(5) 0.6744(4) 1.0353(11) 0.142(6) Uani 1 1 d . . . . .
H031 H 0.347752 0.664765 1.065472 0.170 Uiso 1 1 calc R U . . .
C032 C 0.5463(5) 0.9032(5) 0.3043(10) 0.140(5) Uani 1 1 d . U . . .
H032 H 0.561374 0.922298 0.281389 0.168 Uiso 1 1 calc R U . . .
C034 C 0.3112(6) 0.7512(5) 0.3460(11) 0.160(4) Uani 1 1 d . U . . .
H034 H 0.284474 0.750085 0.328685 0.193 Uiso 1 1 calc R U . . .
C035 C 0.2939(6) 0.6706(5) 0.4508(12) 0.154(5) Uani 1 1 d . U . . .
H035 H 0.267135 0.673726 0.435410 0.185 Uiso 1 1 calc R U . . .
C036 C 0.3171(5) 0.6564(5) 0.3979(13) 0.177(6) Uani 1 1 d . U . . .
H036 H 0.310818 0.645131 0.343153 0.212 Uiso 1 1 calc R U . . .
C037 C 0.3591(5) 0.7620(4) 0.4277(12) 0.142(4) Uani 1 1 d . U . . .
C038 C 0.5065(4) 0.8518(4) 0.3174(9) 0.130(5) Uani 1 1 d . U . . .
H038 H 0.491149 0.831071 0.304024 0.157 Uiso 1 1 calc R U . . .
C039 C 0.3207(6) 0.7673(5) 0.4282(12) 0.163(4) Uani 1 1 d . U . . .
H039 H 0.305140 0.778071 0.469055 0.196 Uiso 1 1 calc R U . . .
C21 C 0.3079(5) 0.6858(5) 0.5305(12) 0.160(5) Uani 1 1 d . U . . .
H21 H 0.295480 0.697897 0.574851 0.192 Uiso 1 1 calc R U . . .
C22 C 0.3380(6) 0.7373(6) 0.2942(14) 0.175(5) Uani 1 1 d . U . . .
H22 H 0.336941 0.726462 0.240733 0.211 Uiso 1 1 calc R U . . .
C24 C 0.3697(6) 0.7455(6) 0.3525(13) 0.177(5) Uani 1 1 d . U . . .
H24 H 0.394850 0.739936 0.339483 0.212 Uiso 1 1 calc R U . . .
C0AA C 0.5259(5) 0.8791(5) 0.2583(12) 0.151(6) Uani 1 1 d . U . . .
H0AA H 0.524006 0.879130 0.199783 0.181 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
In01 O00E 2.205(5) . ?
In01 O00F 2.186(5) . ?
In01 O00G 2.215(5) . ?
In01 O00I 2.134(6) . ?
In01 O00K 2.112(5) . ?
In01 O00V 2.123(6) . ?
In02 O00E 2.105(5) . ?
In02 O00H 2.204(6) . ?
In02 O00O 2.142(6) . ?
In02 O00P 2.152(5) . ?
In02 O00S 2.196(6) . ?
In02 N010 2.142(6) . ?
In03 O00G 2.101(5) . ?
In03 O00N 2.153(7) . ?
In03 O00U 2.220(7) . ?
In03 O00X 2.147(6) . ?
In03 O00Y 2.208(7) . ?
In03 N012 2.153(6) 7_577 ?
In04 O00E 2.172(5) . ?
In04 O00G 2.146(5) . ?
In04 O00J 2.250(5) . ?
In04 O00L 2.105(6) . ?
In04 O00M 2.153(5) . ?
In04 O00Q 2.112(6) . ?
In05 O00E 2.150(5) . ?
In05 O00F 2.163(5) . ?
In05 O00J 2.232(5) . ?
In05 O00T 2.110(6) . ?
In05 O00W 2.119(7) . ?
In05 O015 2.076(7) . ?
In06 O00F 2.141(5) . ?
In06 O00G 2.181(5) . ?
In06 O00J 2.234(6) . ?
In06 O00R 2.119(6) . ?
In06 O00Z 2.087(6) . ?
In06 O017 2.127(7) . ?
In07 O00F 2.093(5) . ?
In07 O011 2.126(6) . ?
In07 O013 2.165(10) . ?
In07 O014 2.298(6) . ?
In07 O016 2.133(7) . ?
In07 O019 2.084(9) . ?
Fe08 C01D 2.059(9) . ?
Fe08 C01K 2.026(8) . ?
Fe08 C01R 2.045(11) . ?
Fe08 C01V 2.049(9) . ?
Fe08 C01Z 2.088(10) . ?
Fe08 C029 2.019(10) . ?
Fe08 C02A 2.069(10) . ?
Fe08 C02E 2.027(12) . ?
Fe08 C02G 2.018(10) . ?
Fe08 C02J 2.011(10) . ?
Fe09 C01H 2.031(10) . ?
Fe09 C01P 2.023(10) . ?
Fe09 C01S 2.034(12) . ?
Fe09 C01T 2.042(11) . ?
Fe09 C020 2.041(11) . ?
Fe09 C021 2.044(13) . ?
Fe09 C025 2.029(12) . ?
Fe09 C02C 2.040(11) . ?
Fe09 C02K 2.082(14) . ?
Fe09 C02Q 2.061(13) . ?
Fe0A C01B 2.037(9) . ?
Fe0A C01L 2.018(10) . ?
Fe0A C01O 2.049(12) . ?
Fe0A C01W 2.066(11) . ?
Fe0A C01X 2.036(9) . ?
Fe0A C02I 2.048(12) . ?
Fe0A C02O 1.998(15) . ?
Fe0A C02P 2.071(12) . ?
Fe0A C02T 2.040(15) . ?
Fe0A C02X 2.055(15) . ?
Fe0B C01N 2.056(11) . ?
Fe0B C026 1.994(12) . ?
Fe0B C02B 1.994(11) . ?
Fe0B C02D 2.032(15) . ?
Fe0B C02F 2.028(12) . ?
Fe0B C02H 2.038(15) . ?
Fe0B C02N 2.036(11) . ?
Fe0B C02S 2.037(16) . ?
Fe0B C030 2.06(2) . ?
Fe0B C031 2.021(14) . ?
Fe0C C024 2.029(14) . ?
Fe0C C028 2.033(12) . ?
Fe0C C02M 2.043(15) . ?
Fe0C C02U 2.037(15) . ?
Fe0C C02V 2.004(14) . ?
Fe0C C02Y 2.095(17) . ?
Fe0C C02Z 2.036(14) . ?
Fe0C C032 2.027(16) . ?
Fe0C C038 2.037(16) . ?
Fe0C C0AA 2.064(18) . ?
Fe0D C02L 2.062(15) . ?
Fe0D C02W 2.042(14) . ?
Fe0D C034 1.980(17) . ?
Fe0D C035 2.004(17) . ?
Fe0D C036 2.015(15) . ?
Fe0D C037 2.043(16) . ?
Fe0D C039 2.026(18) . ?
Fe0D C21 2.131(18) . ?
Fe0D C22 2.22(2) . ?
Fe0D C24 2.10(2) . ?
O00H C018 1.239(10) . ?
O00I C01C 1.283(9) . ?
O00J C02R 1.447(12) . ?
O00K C01A 1.264(9) . ?
O00L C018 1.295(10) . ?
O00M C01J 1.242(10) . ?
O00N C01A 1.254(10) . ?
O00O C01C 1.253(9) . ?
O00P C01Q 1.243(10) . ?
O00Q C022 1.265(12) . ?
O00R C01F 1.238(11) . ?
O00S C01G 1.237(11) . ?
O00T C01G 1.266(10) . ?
O00U C01I 1.244(12) . ?
O00V C01M 1.298(11) . ?
O00W C01Q 1.259(11) . ?
O00X C01J 1.242(10) . ?
O00Y C022 1.252(13) . ?
O00Z C01I 1.247(11) . ?
N010 C01E 1.327(9) . ?
N010 C01U 1.326(10) . ?
O011 C01F 1.271(11) . ?
N012 C01E 1.297(9) . ?
N012 C027 1.372(11) . ?
O013 C01Y 1.190(15) . ?
O014 H01A 0.8861 . ?
O014 H01B 0.8861 . ?
O015 C023 1.259(12) . ?
O016 C023 1.268(13) . ?
O017 C01Y 1.267(15) . ?
C018 C01D 1.453(12) . ?
O019 C01M 1.260(14) . ?
C01A C01B 1.468(11) . ?
C01B C01W 1.427(14) . ?
C01B C01X 1.411(12) . ?
C01C C01H 1.436(13) . ?
C01D C01R 1.451(14) . ?
C01D C01Z 1.442(14) . ?
C01E H01E 0.9300 . ?
C01F C01L 1.487(12) . ?
C01G C01K 1.491(12) . ?
C01H C01P 1.414(13) . ?
C01H C01S 1.437(13) . ?
C01I C02V 1.515(16) . ?
C01J C01T 1.487(12) . ?
C01K C01V 1.402(13) . ?
C01K C029 1.418(12) . ?
C01L C01O 1.386(16) . ?
C01L C02O 1.399(15) . ?
C01M C01N 1.480(15) . ?
C01N C02H 1.404(16) . ?
C01N C02N 1.443(14) . ?
C01O H01O 0.9300 . ?
C01O C02I 1.410(17) . ?
C01P H01P 0.9300 . ?
C01P C02Q 1.417(15) . ?
C01Q C026 1.471(13) . ?
C01R H01R 0.9300 . ?
C01R C02J 1.431(17) . ?
C01S H01S 0.9300 . ?
C01S C025 1.385(16) . ?
C01T C020 1.382(13) . ?
C01T C02C 1.454(14) . ?
C01U H01U 0.9300 . ?
C01U C027 1.346(13) . ?
C01V H01V 0.9300 . ?
C01V C02A 1.460(14) . ?
C01W H01W 0.9300 . ?
C01W C02T 1.416(14) . ?
C01X H01X 0.9300 . ?
C01X C02P 1.420(15) . ?
C01Y C037 1.50(2) . ?
C01Z H01Z 0.9300 . ?
C01Z C02E 1.419(16) . ?
C020 H020 0.9300 . ?
C020 C021 1.453(17) . ?
C021 H021 0.9300 . ?
C021 C02K 1.45(2) . ?
C022 C028 1.484(15) . ?
C023 C02L 1.500(17) . ?
C024 H024 0.9300 . ?
C024 C028 1.368(16) . ?
C024 C02M 1.444(18) . ?
C025 H025 0.9300 . ?
C025 C02Q 1.399(17) . ?
C026 C02B 1.424(16) . ?
C026 C02D 1.422(15) . ?
C027 H027 0.9300 . ?
C028 C02U 1.373(16) . ?
C029 H029 0.9300 . ?
C029 C02G 1.399(14) . ?
C02A H02A 0.9300 . ?
C02A C02G 1.359(15) . ?
C02B H02B 0.9300 . ?
C02B C02F 1.433(16) . ?
C02C H02C 0.9300 . ?
C02C C02K 1.391(17) . ?
C02D H02D 0.9300 . ?
C02D C02S 1.402(18) . ?
C02E H02E 0.9300 . ?
C02E C02J 1.369(19) . ?
C02F H02F 0.9300 . ?
C02F C02S 1.37(2) . ?
C02G H02G 0.9300 . ?
C02H H02H 0.9300 . ?
C02H C030 1.360(17) . ?
C02I H02I 0.9300 . ?
C02I C02X 1.48(2) . ?
C02J H02J 0.9300 . ?
C02K H02K 0.9300 . ?
C02L C02W 1.43(2) . ?
C02L C21 1.47(2) . ?
C02M H02M 0.9300 . ?
C02M C02Y 1.282(19) . ?
C02N H02N 0.9300 . ?
C02N C031 1.39(2) . ?
C02O H02O 0.9300 . ?
C02O C02X 1.348(18) . ?
C02P H02P 0.9300 . ?
C02P C02T 1.415(18) . ?
C02Q H02Q 0.9300 . ?
C02R H02L 0.9600 . ?
C02R H02R 0.9600 . ?
C02R H02S 0.9600 . ?
C02S H02T 0.9300 . ?
C02T H02U 0.9300 . ?
C02U H02V 0.9300 . ?
C02U C02Y 1.439(19) . ?
C02V C02Z 1.431(18) . ?
C02V C038 1.396(18) . ?
C02W H02W 0.9300 . ?
C02W C036 1.48(2) . ?
C02X H02X 0.9300 . ?
C02Y H02Y 0.9300 . ?
C02Z H02Z 0.9300 . ?
C02Z C032 1.426(19) . ?
C030 H030 0.9300 . ?
C030 C031 1.44(2) . ?
C031 H031 0.9800 . ?
C032 H032 0.9300 . ?
C032 C0AA 1.33(2) . ?
C034 H034 0.9800 . ?
C034 C039 1.46(2) . ?
C034 C22 1.34(2) . ?
C035 H035 0.9800 . ?
C035 C036 1.27(2) . ?
C035 C21 1.46(2) . ?
C036 H036 0.9800 . ?
C037 C039 1.36(2) . ?
C037 C24 1.38(2) . ?
C038 H038 0.9300 . ?
C038 C0AA 1.51(2) . ?
C039 H039 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C24 1.48(2) . ?
C24 H24 0.9300 . ?
C0AA H0AA 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00E In01 O00G 79.82(18) . . ?
O00F In01 O00E 79.90(18) . . ?
O00F In01 O00G 79.67(18) . . ?
O00I In01 O00E 89.6(2) . . ?
O00I In01 O00F 169.19(19) . . ?
O00I In01 O00G 101.1(2) . . ?
O00K In01 O00E 170.86(19) . . ?
O00K In01 O00F 101.8(2) . . ?
O00K In01 O00G 91.6(2) . . ?
O00K In01 O00I 89.0(2) . . ?
O00K In01 O00V 89.0(2) . . ?
O00V In01 O00E 100.0(2) . . ?
O00V In01 O00F 90.6(2) . . ?
O00V In01 O00G 170.2(2) . . ?
O00V In01 O00I 88.8(2) . . ?
O00E In02 O00H 91.2(2) . . ?
O00E In02 O00O 90.3(2) . . ?
O00E In02 O00P 95.0(2) . . ?
O00E In02 O00S 94.7(2) . . ?
O00E In02 N010 174.8(2) . . ?
O00O In02 O00H 98.0(2) . . ?
O00O In02 O00P 94.9(3) . . ?
O00O In02 O00S 174.7(2) . . ?
O00O In02 N010 87.6(2) . . ?
O00P In02 O00H 165.7(2) . . ?
O00P In02 O00S 83.1(2) . . ?
O00S In02 O00H 83.6(2) . . ?
N010 In02 O00H 84.5(2) . . ?
N010 In02 O00P 89.9(2) . . ?
N010 In02 O00S 87.6(2) . . ?
O00G In03 O00N 88.9(2) . . ?
O00G In03 O00U 92.0(2) . . ?
O00G In03 O00X 94.27(19) . . ?
O00G In03 O00Y 96.6(2) . . ?
O00G In03 N012 171.7(2) . 7_577 ?
O00N In03 O00U 103.1(3) . . ?
O00N In03 O00Y 172.6(3) . . ?
O00N In03 N012 84.7(3) . 7_577 ?
O00X In03 O00N 91.5(2) . . ?
O00X In03 O00U 164.2(2) . . ?
O00X In03 O00Y 83.1(3) . . ?
O00X In03 N012 91.2(2) . 7_577 ?
O00Y In03 O00U 81.9(3) . . ?
N012 In03 O00U 84.3(2) 7_577 . ?
N012 In03 O00Y 90.3(3) 7_577 . ?
O00E In04 O00J 78.57(19) . . ?
O00G In04 O00E 82.08(17) . . ?
O00G In04 O00J 79.1(2) . . ?
O00G In04 O00M 91.3(2) . . ?
O00L In04 O00E 96.0(2) . . ?
O00L In04 O00G 173.4(2) . . ?
O00L In04 O00J 94.4(2) . . ?
O00L In04 O00M 95.2(2) . . ?
O00L In04 O00Q 84.2(2) . . ?
O00M In04 O00E 97.3(2) . . ?
O00M In04 O00J 170.0(2) . . ?
O00Q In04 O00E 164.3(2) . . ?
O00Q In04 O00G 95.9(2) . . ?
O00Q In04 O00J 85.7(2) . . ?
O00Q In04 O00M 98.3(2) . . ?
O00E In05 O00F 81.67(18) . . ?
O00E In05 O00J 79.43(19) . . ?
O00F In05 O00J 79.5(2) . . ?
O00T In05 O00E 96.1(2) . . ?
O00T In05 O00F 164.5(2) . . ?
O00T In05 O00J 85.0(2) . . ?
O00T In05 O00W 97.5(2) . . ?
O00W In05 O00E 91.8(2) . . ?
O00W In05 O00F 98.0(2) . . ?
O00W In05 O00J 171.1(2) . . ?
O015 In05 O00E 175.6(2) . . ?
O015 In05 O00F 96.2(2) . . ?
O015 In05 O00J 96.4(3) . . ?
O015 In05 O00T 85.0(3) . . ?
O015 In05 O00W 92.3(3) . . ?
O00F In06 O00G 81.41(18) . . ?
O00F In06 O00J 79.92(19) . . ?
O00G In06 O00J 78.74(19) . . ?
O00R In06 O00F 93.8(2) . . ?
O00R In06 O00G 94.8(2) . . ?
O00R In06 O00J 171.5(2) . . ?
O00R In06 O017 101.2(3) . . ?
O00Z In06 O00F 172.7(2) . . ?
O00Z In06 O00G 95.3(2) . . ?
O00Z In06 O00J 93.1(2) . . ?
O00Z In06 O00R 92.9(3) . . ?
O00Z In06 O017 84.3(3) . . ?
O017 In06 O00F 97.0(3) . . ?
O017 In06 O00G 164.0(3) . . ?
O017 In06 O00J 85.3(3) . . ?
O00F In07 O011 93.2(2) . . ?
O00F In07 O013 94.1(3) . . ?
O00F In07 O014 175.0(2) . . ?
O00F In07 O016 90.3(2) . . ?
O011 In07 O013 82.7(3) . . ?
O011 In07 O014 91.8(2) . . ?
O011 In07 O016 169.0(3) . . ?
O013 In07 O014 87.2(3) . . ?
O016 In07 O013 86.6(3) . . ?
O016 In07 O014 84.9(2) . . ?
O019 In07 O00F 90.2(2) . . ?
O019 In07 O011 94.4(3) . . ?
O019 In07 O013 174.9(3) . . ?
O019 In07 O014 88.6(3) . . ?
O019 In07 O016 96.0(3) . . ?
C01D Fe08 C01Z 40.7(4) . . ?
C01D Fe08 C02A 157.8(5) . . ?
C01K Fe08 C01D 109.8(3) . . ?
C01K Fe08 C01R 128.3(4) . . ?
C01K Fe08 C01V 40.3(4) . . ?
C01K Fe08 C01Z 121.4(4) . . ?
C01K Fe08 C02A 68.0(4) . . ?
C01K Fe08 C02E 153.8(6) . . ?
C01R Fe08 C01D 41.4(4) . . ?
C01R Fe08 C01V 109.4(4) . . ?
C01R Fe08 C01Z 68.7(5) . . ?
C01R Fe08 C02A 121.3(5) . . ?
C01V Fe08 C01D 122.3(4) . . ?
C01V Fe08 C01Z 156.6(4) . . ?
C01V Fe08 C02A 41.5(4) . . ?
C029 Fe08 C01D 126.8(4) . . ?
C029 Fe08 C01K 41.0(3) . . ?
C029 Fe08 C01R 165.8(4) . . ?
C029 Fe08 C01V 68.4(4) . . ?
C029 Fe08 C01Z 107.3(5) . . ?
C029 Fe08 C02A 67.1(5) . . ?
C029 Fe08 C02E 117.5(6) . . ?
C02A Fe08 C01Z 159.9(4) . . ?
C02E Fe08 C01D 68.7(4) . . ?
C02E Fe08 C01R 69.0(5) . . ?
C02E Fe08 C01V 162.7(6) . . ?
C02E Fe08 C01Z 40.3(5) . . ?
C02E Fe08 C02A 123.4(5) . . ?
C02G Fe08 C01D 162.8(5) . . ?
C02G Fe08 C01K 68.3(4) . . ?
C02G Fe08 C01R 153.0(5) . . ?
C02G Fe08 C01V 68.1(4) . . ?
C02G Fe08 C01Z 124.5(5) . . ?
C02G Fe08 C029 40.5(4) . . ?
C02G Fe08 C02A 38.8(4) . . ?
C02G Fe08 C02E 105.0(5) . . ?
C02J Fe08 C01D 68.5(4) . . ?
C02J Fe08 C01K 166.1(7) . . ?
C02J Fe08 C01R 41.3(5) . . ?
C02J Fe08 C01V 128.0(7) . . ?
C02J Fe08 C01Z 67.0(6) . . ?
C02J Fe08 C029 151.1(5) . . ?
C02J Fe08 C02A 107.9(5) . . ?
C02J Fe08 C02E 39.6(5) . . ?
C02J Fe08 C02G 117.5(5) . . ?
C01H Fe09 C01S 41.4(4) . . ?
C01H Fe09 C01T 110.0(4) . . ?
C01H Fe09 C020 114.5(4) . . ?
C01H Fe09 C021 147.2(7) . . ?
C01H Fe09 C02C 134.0(4) . . ?
C01H Fe09 C02K 171.3(6) . . ?
C01H Fe09 C02Q 68.4(5) . . ?
C01P Fe09 C01H 40.8(4) . . ?
C01P Fe09 C01S 68.6(5) . . ?
C01P Fe09 C01T 115.1(4) . . ?
C01P Fe09 C020 145.0(4) . . ?
C01P Fe09 C021 171.6(7) . . ?
C01P Fe09 C025 67.9(5) . . ?
C01P Fe09 C02C 108.7(5) . . ?
C01P Fe09 C02K 131.2(6) . . ?
C01P Fe09 C02Q 40.6(5) . . ?
C01S Fe09 C01T 135.0(4) . . ?
C01S Fe09 C020 110.6(5) . . ?
C01S Fe09 C021 116.0(6) . . ?
C01S Fe09 C02C 175.1(4) . . ?
C01S Fe09 C02K 145.4(6) . . ?
C01S Fe09 C02Q 67.6(6) . . ?
C01T Fe09 C021 67.2(4) . . ?
C01T Fe09 C02K 68.5(5) . . ?
C01T Fe09 C02Q 145.7(5) . . ?
C020 Fe09 C01T 39.6(4) . . ?
C020 Fe09 C021 41.7(5) . . ?
C020 Fe09 C02K 70.2(6) . . ?
C020 Fe09 C02Q 173.8(5) . . ?
C021 Fe09 C02K 41.0(6) . . ?
C021 Fe09 C02Q 133.1(6) . . ?
C025 Fe09 C01H 68.3(5) . . ?
C025 Fe09 C01S 39.9(5) . . ?
C025 Fe09 C01T 173.8(5) . . ?
C025 Fe09 C020 135.0(5) . . ?
C025 Fe09 C021 110.6(5) . . ?
C025 Fe09 C02C 143.7(5) . . ?
C025 Fe09 C02K 114.1(6) . . ?
C025 Fe09 C02Q 40.0(5) . . ?
C02C Fe09 C01T 41.7(4) . . ?
C02C Fe09 C020 69.0(5) . . ?
C02C Fe09 C021 67.2(6) . . ?
C02C Fe09 C02K 39.4(5) . . ?
C02C Fe09 C02Q 113.3(5) . . ?
C02Q Fe09 C02K 107.7(6) . . ?
C01B Fe0A C01O 133.2(4) . . ?
C01B Fe0A C01W 40.7(4) . . ?
C01B Fe0A C02I 171.9(7) . . ?
C01B Fe0A C02P 67.8(4) . . ?
C01B Fe0A C02T 67.7(4) . . ?
C01B Fe0A C02X 145.1(7) . . ?
C01L Fe0A C01B 109.9(3) . . ?
C01L Fe0A C01O 39.8(4) . . ?
C01L Fe0A C01W 115.6(4) . . ?
C01L Fe0A C01X 132.9(4) . . ?
C01L Fe0A C02I 67.9(5) . . ?
C01L Fe0A C02P 171.9(6) . . ?
C01L Fe0A C02T 147.0(6) . . ?
C01L Fe0A C02X 68.3(5) . . ?
C01O Fe0A C01W 109.9(5) . . ?
C01O Fe0A C02P 147.2(5) . . ?
C01O Fe0A C02X 69.0(7) . . ?
C01W Fe0A C02P 68.1(5) . . ?
C01X Fe0A C01B 40.5(3) . . ?
C01X Fe0A C01O 171.8(4) . . ?
C01X Fe0A C01W 68.6(4) . . ?
C01X Fe0A C02I 146.6(5) . . ?
C01X Fe0A C02P 40.4(4) . . ?
C01X Fe0A C02T 68.0(5) . . ?
C01X Fe0A C02X 113.6(7) . . ?
C02I Fe0A C01O 40.2(5) . . ?
C02I Fe0A C01W 132.4(7) . . ?
C02I Fe0A C02P 115.5(5) . . ?
C02I Fe0A C02X 42.2(7) . . ?
C02O Fe0A C01B 116.6(5) . . ?
C02O Fe0A C01L 40.8(4) . . ?
C02O Fe0A C01O 67.1(6) . . ?
C02O Fe0A C01W 147.9(4) . . ?
C02O Fe0A C01X 109.7(5) . . ?
C02O Fe0A C02I 67.2(7) . . ?
C02O Fe0A C02P 132.5(6) . . ?
C02O Fe0A C02T 171.0(5) . . ?
C02O Fe0A C02X 38.8(6) . . ?
C02T Fe0A C01O 116.4(6) . . ?
C02T Fe0A C01W 40.3(4) . . ?
C02T Fe0A C02I 109.6(6) . . ?
C02T Fe0A C02P 40.3(5) . . ?
C02T Fe0A C02X 133.3(6) . . ?
C02X Fe0A C01W 172.8(7) . . ?
C02X Fe0A C02P 108.8(6) . . ?
C01N Fe0B C030 66.8(5) . . ?
C026 Fe0B C01N 109.8(4) . . ?
C026 Fe0B C02D 41.3(4) . . ?
C026 Fe0B C02F 69.2(5) . . ?
C026 Fe0B C02H 114.1(5) . . ?
C026 Fe0B C02N 135.5(5) . . ?
C026 Fe0B C02S 68.5(5) . . ?
C026 Fe0B C030 143.0(6) . . ?
C026 Fe0B C031 175.0(7) . . ?
C02B Fe0B C01N 133.5(4) . . ?
C02B Fe0B C026 41.9(5) . . ?
C02B Fe0B C02D 70.0(5) . . ?
C02B Fe0B C02F 41.8(5) . . ?
C02B Fe0B C02H 108.2(6) . . ?
C02B Fe0B C02N 174.7(5) . . ?
C02B Fe0B C02S 68.9(6) . . ?
C02B Fe0B C030 111.9(7) . . ?
C02B Fe0B C031 142.7(6) . . ?
C02D Fe0B C01N 115.6(5) . . ?
C02D Fe0B C02H 145.8(5) . . ?
C02D Fe0B C02N 110.9(6) . . ?
C02D Fe0B C02S 40.3(6) . . ?
C02D Fe0B C030 175.0(6) . . ?
C02F Fe0B C01N 173.8(6) . . ?
C02F Fe0B C02D 68.0(6) . . ?
C02F Fe0B C02H 134.2(7) . . ?
C02F Fe0B C02N 143.5(5) . . ?
C02F Fe0B C02S 39.4(6) . . ?
C02F Fe0B C030 110.1(6) . . ?
C02H Fe0B C01N 40.1(5) . . ?
C02H Fe0B C030 38.7(5) . . ?
C02N Fe0B C01N 41.3(4) . . ?
C02N Fe0B C02H 68.0(6) . . ?
C02N Fe0B C02S 115.3(6) . . ?
C02N Fe0B C030 67.7(7) . . ?
C02S Fe0B C01N 146.4(7) . . ?
C02S Fe0B C02H 172.8(7) . . ?
C02S Fe0B C030 135.4(7) . . ?
C031 Fe0B C01N 68.5(5) . . ?
C031 Fe0B C02D 134.6(7) . . ?
C031 Fe0B C02F 113.1(5) . . ?
C031 Fe0B C02H 67.8(6) . . ?
C031 Fe0B C02N 40.2(6) . . ?
C031 Fe0B C02S 110.1(6) . . ?
C031 Fe0B C030 41.2(6) . . ?
C024 Fe0C C028 39.4(4) . . ?
C024 Fe0C C02M 41.5(5) . . ?
C024 Fe0C C02U 64.9(6) . . ?
C024 Fe0C C02Y 66.5(6) . . ?
C024 Fe0C C02Z 106.0(6) . . ?
C024 Fe0C C038 162.7(5) . . ?
C024 Fe0C C0AA 152.4(6) . . ?
C028 Fe0C C02M 67.2(6) . . ?
C028 Fe0C C02U 39.4(5) . . ?
C028 Fe0C C02Y 68.4(6) . . ?
C028 Fe0C C02Z 119.3(5) . . ?
C028 Fe0C C038 126.7(6) . . ?
C028 Fe0C C0AA 167.1(6) . . ?
C02M Fe0C C02Y 36.1(5) . . ?
C02M Fe0C C0AA 118.6(7) . . ?
C02U Fe0C C02M 63.6(6) . . ?
C02U Fe0C C02Y 40.7(5) . . ?
C02U Fe0C C0AA 130.6(7) . . ?
C02V Fe0C C024 126.2(5) . . ?
C02V Fe0C C028 109.5(5) . . ?
C02V Fe0C C02M 164.3(6) . . ?
C02V Fe0C C02U 124.3(6) . . ?
C02V Fe0C C02Y 158.8(7) . . ?
C02V Fe0C C02Z 41.5(5) . . ?
C02V Fe0C C032 67.7(6) . . ?
C02V Fe0C C038 40.4(5) . . ?
C02V Fe0C C0AA 68.1(6) . . ?
C02Z Fe0C C02M 125.4(6) . . ?
C02Z Fe0C C02U 156.1(6) . . ?
C02Z Fe0C C02Y 158.8(6) . . ?
C02Z Fe0C C038 70.4(6) . . ?
C02Z Fe0C C0AA 68.0(7) . . ?
C032 Fe0C C024 120.1(6) . . ?
C032 Fe0C C028 154.3(6) . . ?
C032 Fe0C C02M 108.2(7) . . ?
C032 Fe0C C02U 162.8(6) . . ?
C032 Fe0C C02Y 123.7(7) . . ?
C032 Fe0C C02Z 41.1(5) . . ?
C032 Fe0C C038 68.9(7) . . ?
C032 Fe0C C0AA 37.9(6) . . ?
C038 Fe0C C02M 154.0(6) . . ?
C038 Fe0C C02U 111.3(6) . . ?
C038 Fe0C C02Y 122.7(7) . . ?
C038 Fe0C C0AA 43.2(6) . . ?
C0AA Fe0C C02Y 108.9(7) . . ?
C02L Fe0D C21 41.1(6) . . ?
C02L Fe0D C22 154.2(7) . . ?
C02L Fe0D C24 123.6(7) . . ?
C02W Fe0D C02L 40.7(6) . . ?
C02W Fe0D C037 126.9(7) . . ?
C02W Fe0D C21 70.8(7) . . ?
C02W Fe0D C22 117.6(8) . . ?
C02W Fe0D C24 109.9(8) . . ?
C034 Fe0D C02L 167.9(7) . . ?
C034 Fe0D C02W 151.2(7) . . ?
C034 Fe0D C035 114.2(8) . . ?
C034 Fe0D C036 118.9(8) . . ?
C034 Fe0D C037 64.9(7) . . ?
C034 Fe0D C039 42.7(7) . . ?
C034 Fe0D C21 129.8(8) . . ?
C034 Fe0D C22 36.8(6) . . ?
C034 Fe0D C24 60.9(8) . . ?
C035 Fe0D C02L 65.1(7) . . ?
C035 Fe0D C02W 65.9(7) . . ?
C035 Fe0D C036 36.8(6) . . ?
C035 Fe0D C037 157.2(8) . . ?
C035 Fe0D C039 123.5(8) . . ?
C035 Fe0D C21 41.1(6) . . ?
C035 Fe0D C22 125.5(8) . . ?
C035 Fe0D C24 162.8(8) . . ?
C036 Fe0D C02L 68.4(7) . . ?
C036 Fe0D C02W 42.7(6) . . ?
C036 Fe0D C037 165.3(8) . . ?
C036 Fe0D C039 153.3(8) . . ?
C036 Fe0D C21 69.5(8) . . ?
C036 Fe0D C22 105.4(8) . . ?
C036 Fe0D C24 128.6(9) . . ?
C037 Fe0D C02L 110.8(6) . . ?
C037 Fe0D C21 120.2(8) . . ?
C037 Fe0D C22 68.6(8) . . ?
C037 Fe0D C24 38.8(6) . . ?
C039 Fe0D C02L 126.6(7) . . ?
C039 Fe0D C02W 162.9(7) . . ?
C039 Fe0D C037 39.1(6) . . ?
C039 Fe0D C21 106.2(8) . . ?
C039 Fe0D C22 70.3(8) . . ?
C039 Fe0D C24 65.5(8) . . ?
C21 Fe0D C22 162.4(8) . . ?
C24 Fe0D C21 155.4(8) . . ?
C24 Fe0D C22 39.9(7) . . ?
In02 O00E In01 123.6(2) . . ?
In02 O00E In04 119.1(2) . . ?
In02 O00E In05 111.9(2) . . ?
In04 O00E In01 97.54(17) . . ?
In05 O00E In01 97.99(17) . . ?
In05 O00E In04 103.0(2) . . ?
In05 O00F In01 98.18(18) . . ?
In06 O00F In01 99.43(19) . . ?
In06 O00F In05 102.1(2) . . ?
In07 O00F In01 123.5(3) . . ?
In07 O00F In05 119.4(2) . . ?
In07 O00F In06 110.6(2) . . ?
In03 O00G In01 124.3(3) . . ?
In03 O00G In04 112.2(2) . . ?
In03 O00G In06 118.2(2) . . ?
In04 O00G In01 98.04(18) . . ?
In04 O00G In06 103.1(2) . . ?
In06 O00G In01 97.35(18) . . ?
C018 O00H In02 128.6(5) . . ?
C01C O00I In01 135.7(5) . . ?
In05 O00J In04 98.0(2) . . ?
In05 O00J In06 97.1(2) . . ?
In06 O00J In04 98.2(2) . . ?
C02R O00J In04 117.8(5) . . ?
C02R O00J In05 119.8(5) . . ?
C02R O00J In06 121.1(5) . . ?
C01A O00K In01 133.1(5) . . ?
C018 O00L In04 123.3(6) . . ?
C01J O00M In04 137.9(5) . . ?
C01A O00N In03 141.8(6) . . ?
C01C O00O In02 141.0(6) . . ?
C01Q O00P In02 126.8(6) . . ?
C022 O00Q In04 125.7(7) . . ?
C01F O00R In06 135.7(6) . . ?
C01G O00S In02 132.1(5) . . ?
C01G O00T In05 124.1(6) . . ?
C01I O00U In03 127.2(6) . . ?
C01M O00V In01 130.7(7) . . ?
C01Q O00W In05 140.1(6) . . ?
C01J O00X In03 128.1(6) . . ?
C022 O00Y In03 129.9(6) . . ?
C01I O00Z In06 124.8(7) . . ?
C01E N010 In02 127.7(5) . . ?
C01U N010 In02 127.2(6) . . ?
C01U N010 C01E 104.1(6) . . ?
C01F O011 In07 130.4(6) . . ?
C01E N012 In03 129.9(6) . 8_757 ?
C01E N012 C027 104.3(7) . . ?
C027 N012 In03 125.7(6) . 8_757 ?
C01Y O013 In07 133.0(8) . . ?
In07 O014 H01A 127.7 . . ?
In07 O014 H01B 127.7 . . ?
H01A O014 H01B 104.5 . . ?
C023 O015 In05 122.3(8) . . ?
C023 O016 In07 128.3(7) . . ?
C01Y O017 In06 120.3(9) . . ?
O00H C018 O00L 124.4(7) . . ?
O00H C018 C01D 119.1(9) . . ?
O00L C018 C01D 116.6(9) . . ?
C01M O019 In07 140.0(7) . . ?
O00K C01A C01B 118.4(8) . . ?
O00N C01A O00K 125.7(8) . . ?
O00N C01A C01B 115.9(8) . . ?
C01A C01B Fe0A 119.3(6) . . ?
C01W C01B Fe0A 70.8(5) . . ?
C01W C01B C01A 126.8(8) . . ?
C01X C01B Fe0A 69.7(5) . . ?
C01X C01B C01A 123.6(9) . . ?
C01X C01B C01W 109.1(8) . . ?
O00I C01C C01H 117.5(8) . . ?
O00O C01C O00I 124.1(8) . . ?
O00O C01C C01H 118.4(8) . . ?
C018 C01D Fe08 123.7(6) . . ?
C01R C01D Fe08 68.8(5) . . ?
C01R C01D C018 126.5(10) . . ?
C01Z C01D Fe08 70.8(5) . . ?
C01Z C01D C018 125.8(10) . . ?
C01Z C01D C01R 107.6(9) . . ?
N010 C01E H01E 122.8 . . ?
N012 C01E N010 114.4(7) . . ?
N012 C01E H01E 122.8 . . ?
O00R C01F O011 126.8(8) . . ?
O00R C01F C01L 117.8(9) . . ?
O011 C01F C01L 115.3(9) . . ?
O00S C01G O00T 125.5(8) . . ?
O00S C01G C01K 119.4(8) . . ?
O00T C01G C01K 115.1(9) . . ?
C01C C01H Fe09 121.9(7) . . ?
C01C C01H C01S 125.6(9) . . ?
C01P C01H Fe09 69.3(6) . . ?
C01P C01H C01C 127.4(8) . . ?
C01P C01H C01S 106.7(9) . . ?
C01S C01H Fe09 69.4(6) . . ?
O00U C01I O00Z 125.9(9) . . ?
O00U C01I C02V 117.4(10) . . ?
O00Z C01I C02V 116.8(11) . . ?
O00M C01J C01T 116.3(8) . . ?
O00X C01J O00M 128.0(8) . . ?
O00X C01J C01T 115.7(8) . . ?
C01G C01K Fe08 119.8(5) . . ?
C01V C01K Fe08 70.7(5) . . ?
C01V C01K C01G 126.4(8) . . ?
C01V C01K C029 108.3(8) . . ?
C029 C01K Fe08 69.2(5) . . ?
C029 C01K C01G 124.9(9) . . ?
C01F C01L Fe0A 122.7(7) . . ?
C01O C01L Fe0A 71.3(7) . . ?
C01O C01L C01F 125.5(10) . . ?
C01O C01L C02O 106.8(10) . . ?
C02O C01L Fe0A 68.8(7) . . ?
C02O C01L C01F 127.6(10) . . ?
O00V C01M C01N 114.5(11) . . ?
O019 C01M O00V 127.5(9) . . ?
O019 C01M C01N 118.0(9) . . ?
C01M C01N Fe0B 122.8(8) . . ?
C02H C01N Fe0B 69.3(7) . . ?
C02H C01N C01M 129.1(10) . . ?
C02H C01N C02N 106.4(11) . . ?
C02N C01N Fe0B 68.6(6) . . ?
C02N C01N C01M 124.4(12) . . ?
Fe0A C01O H01O 127.1 . . ?
C01L C01O Fe0A 68.9(7) . . ?
C01L C01O H01O 125.7 . . ?
C01L C01O C02I 108.6(14) . . ?
C02I C01O Fe0A 69.9(7) . . ?
C02I C01O H01O 125.7 . . ?
Fe09 C01P H01P 124.9 . . ?
C01H C01P Fe09 69.9(6) . . ?
C01H C01P H01P 125.7 . . ?
C01H C01P C02Q 108.6(10) . . ?
C02Q C01P Fe09 71.2(7) . . ?
C02Q C01P H01P 125.7 . . ?
O00P C01Q O00W 126.7(8) . . ?
O00P C01Q C026 116.2(9) . . ?
O00W C01Q C026 117.1(9) . . ?
Fe08 C01R H01R 126.3 . . ?
C01D C01R Fe08 69.8(6) . . ?
C01D C01R H01R 127.3 . . ?
C02J C01R Fe08 68.1(6) . . ?
C02J C01R C01D 105.3(11) . . ?
C02J C01R H01R 127.3 . . ?
Fe09 C01S H01S 126.3 . . ?
C01H C01S Fe09 69.2(6) . . ?
C01H C01S H01S 126.1 . . ?
C025 C01S Fe09 69.9(7) . . ?
C025 C01S C01H 107.7(11) . . ?
C025 C01S H01S 126.1 . . ?
C01J C01T Fe09 122.9(6) . . ?
C020 C01T Fe09 70.2(6) . . ?
C020 C01T C01J 125.7(9) . . ?
C020 C01T C02C 109.3(9) . . ?
C02C C01T Fe09 69.1(6) . . ?
C02C C01T C01J 124.8(9) . . ?
N010 C01U H01U 125.1 . . ?
N010 C01U C027 109.9(8) . . ?
C027 C01U H01U 125.1 . . ?
Fe08 C01V H01V 125.8 . . ?
C01K C01V Fe08 69.0(5) . . ?
C01K C01V H01V 126.8 . . ?
C01K C01V C02A 106.4(9) . . ?
C02A C01V Fe08 70.0(5) . . ?
C02A C01V H01V 126.8 . . ?
Fe0A C01W H01W 127.2 . . ?
C01B C01W Fe0A 68.5(6) . . ?
C01B C01W H01W 127.0 . . ?
C02T C01W Fe0A 68.8(8) . . ?
C02T C01W C01B 106.0(10) . . ?
C02T C01W H01W 127.0 . . ?
Fe0A C01X H01X 124.8 . . ?
C01B C01X Fe0A 69.8(5) . . ?
C01B C01X H01X 126.0 . . ?
C01B C01X C02P 108.1(10) . . ?
C02P C01X Fe0A 71.1(6) . . ?
C02P C01X H01X 126.0 . . ?
O013 C01Y O017 125.8(12) . . ?
O013 C01Y C037 121.7(14) . . ?
O017 C01Y C037 112.4(15) . . ?
Fe08 C01Z H01Z 129.2 . . ?
C01D C01Z Fe08 68.6(5) . . ?
C01D C01Z H01Z 126.3 . . ?
C02E C01Z Fe08 67.5(7) . . ?
C02E C01Z C01D 107.5(11) . . ?
C02E C01Z H01Z 126.3 . . ?
Fe09 C020 H020 125.0 . . ?
C01T C020 Fe09 70.2(6) . . ?
C01T C020 H020 127.1 . . ?
C01T C020 C021 105.9(12) . . ?
C021 C020 Fe09 69.3(7) . . ?
C021 C020 H020 127.1 . . ?
Fe09 C021 H021 126.6 . . ?
C020 C021 Fe09 69.0(6) . . ?
C020 C021 H021 125.1 . . ?
C02K C021 Fe09 70.9(8) . . ?
C02K C021 C020 109.8(11) . . ?
C02K C021 H021 125.1 . . ?
O00Q C022 C028 117.7(12) . . ?
O00Y C022 O00Q 126.6(10) . . ?
O00Y C022 C028 115.7(10) . . ?
O015 C023 O016 124.9(10) . . ?
O015 C023 C02L 115.2(12) . . ?
O016 C023 C02L 119.8(11) . . ?
Fe0C C024 H024 124.7 . . ?
C028 C024 Fe0C 70.5(8) . . ?
C028 C024 H024 126.7 . . ?
C028 C024 C02M 106.7(14) . . ?
C02M C024 Fe0C 69.8(8) . . ?
C02M C024 H024 126.7 . . ?
Fe09 C025 H025 125.1 . . ?
C01S C025 Fe09 70.2(6) . . ?
C01S C025 H025 125.0 . . ?
C01S C025 C02Q 109.9(11) . . ?
C02Q C025 Fe09 71.2(7) . . ?
C02Q C025 H025 125.0 . . ?
C01Q C026 Fe0B 122.5(7) . . ?
C02B C026 Fe0B 69.1(7) . . ?
C02B C026 C01Q 126.0(10) . . ?
C02D C026 Fe0B 70.8(7) . . ?
C02D C026 C01Q 125.5(10) . . ?
C02D C026 C02B 108.4(10) . . ?
N012 C027 H027 126.4 . . ?
C01U C027 N012 107.3(8) . . ?
C01U C027 H027 126.4 . . ?
C022 C028 Fe0C 122.3(8) . . ?
C024 C028 Fe0C 70.2(8) . . ?
C024 C028 C022 129.2(12) . . ?
C024 C028 C02U 105.6(12) . . ?
C02U C028 Fe0C 70.4(8) . . ?
C02U C028 C022 125.2(12) . . ?
Fe08 C029 H029 125.9 . . ?
C01K C029 Fe08 69.8(5) . . ?
C01K C029 H029 126.3 . . ?
C02G C029 Fe08 69.7(6) . . ?
C02G C029 C01K 107.5(9) . . ?
C02G C029 H029 126.3 . . ?
Fe08 C02A H02A 128.4 . . ?
C01V C02A Fe08 68.5(5) . . ?
C01V C02A H02A 126.1 . . ?
C02G C02A Fe08 68.5(6) . . ?
C02G C02A C01V 107.8(10) . . ?
C02G C02A H02A 126.1 . . ?
Fe0B C02B H02B 125.1 . . ?
C026 C02B Fe0B 69.1(6) . . ?
C026 C02B H02B 127.0 . . ?
C026 C02B C02F 106.0(12) . . ?
C02F C02B Fe0B 70.4(7) . . ?
C02F C02B H02B 127.0 . . ?
Fe09 C02C H02C 125.1 . . ?
C01T C02C Fe09 69.2(6) . . ?
C01T C02C H02C 125.3 . . ?
C02K C02C Fe09 71.9(8) . . ?
C02K C02C C01T 109.4(12) . . ?
C02K C02C H02C 125.3 . . ?
Fe0B C02D H02D 127.1 . . ?
C026 C02D Fe0B 67.9(8) . . ?
C026 C02D H02D 126.5 . . ?
C02S C02D Fe0B 70.0(10) . . ?
C02S C02D C026 107.0(13) . . ?
C02S C02D H02D 126.5 . . ?
Fe08 C02E H02E 124.2 . . ?
C01Z C02E Fe08 72.2(6) . . ?
C01Z C02E H02E 125.7 . . ?
C02J C02E Fe08 69.6(7) . . ?
C02J C02E C01Z 108.6(11) . . ?
C02J C02E H02E 125.7 . . ?
Fe0B C02F H02F 127.5 . . ?
C02B C02F Fe0B 67.8(6) . . ?
C02B C02F H02F 125.6 . . ?
C02S C02F Fe0B 70.7(8) . . ?
C02S C02F C02B 108.8(12) . . ?
C02S C02F H02F 125.6 . . ?
Fe08 C02G H02G 124.2 . . ?
C029 C02G Fe08 69.8(6) . . ?
C029 C02G H02G 125.0 . . ?
C02A C02G Fe08 72.6(6) . . ?
C02A C02G C029 110.0(10) . . ?
C02A C02G H02G 125.0 . . ?
Fe0B C02H H02H 124.5 . . ?
C01N C02H Fe0B 70.6(8) . . ?
C01N C02H H02H 124.9 . . ?
C030 C02H Fe0B 71.6(11) . . ?
C030 C02H C01N 110.2(13) . . ?
C030 C02H H02H 124.9 . . ?
Fe0A C02I H02I 126.1 . . ?
C01O C02I Fe0A 69.9(7) . . ?
C01O C02I H02I 126.4 . . ?
C01O C02I C02X 107.1(13) . . ?
C02X C02I Fe0A 69.1(7) . . ?
C02X C02I H02I 126.4 . . ?
Fe08 C02J H02J 125.6 . . ?
C01R C02J Fe08 70.6(6) . . ?
C01R C02J H02J 124.5 . . ?
C02E C02J Fe08 70.8(7) . . ?
C02E C02J C01R 110.9(11) . . ?
C02E C02J H02J 124.5 . . ?
Fe09 C02K H02K 127.6 . . ?
C021 C02K Fe09 68.1(8) . . ?
C021 C02K H02K 127.2 . . ?
C02C C02K Fe09 68.6(7) . . ?
C02C C02K C021 105.6(12) . . ?
C02C C02K H02K 127.2 . . ?
C023 C02L Fe0D 119.9(8) . . ?
C02W C02L Fe0D 68.9(8) . . ?
C02W C02L C023 122.5(13) . . ?
C02W C02L C21 113.0(14) . . ?
C21 C02L Fe0D 72.0(8) . . ?
C21 C02L C023 123.9(14) . . ?
Fe0C C02M H02M 124.7 . . ?
C024 C02M Fe0C 68.7(8) . . ?
C024 C02M H02M 123.9 . . ?
C02Y C02M Fe0C 74.1(11) . . ?
C02Y C02M C024 112.1(16) . . ?
C02Y C02M H02M 123.9 . . ?
Fe0B C02N H02N 126.1 . . ?
C01N C02N Fe0B 70.1(6) . . ?
C01N C02N H02N 126.1 . . ?
C031 C02N Fe0B 69.3(7) . . ?
C031 C02N C01N 107.8(13) . . ?
C031 C02N H02N 126.1 . . ?
Fe0A C02O H02O 124.7 . . ?
C01L C02O Fe0A 70.4(8) . . ?
C01L C02O H02O 123.6 . . ?
C02X C02O Fe0A 72.9(10) . . ?
C02X C02O C01L 112.8(15) . . ?
C02X C02O H02O 123.6 . . ?
Fe0A C02P H02P 127.9 . . ?
C01X C02P Fe0A 68.5(6) . . ?
C01X C02P H02P 126.5 . . ?
C02T C02P Fe0A 68.7(8) . . ?
C02T C02P C01X 107.0(10) . . ?
C02T C02P H02P 126.5 . . ?
Fe09 C02Q H02Q 128.0 . . ?
C01P C02Q Fe09 68.2(6) . . ?
C01P C02Q H02Q 126.5 . . ?
C025 C02Q Fe09 68.8(8) . . ?
C025 C02Q C01P 107.0(11) . . ?
C025 C02Q H02Q 126.5 . . ?
O00J C02R H02L 109.5 . . ?
O00J C02R H02R 109.5 . . ?
O00J C02R H02S 109.5 . . ?
H02L C02R H02R 109.5 . . ?
H02L C02R H02S 109.5 . . ?
H02R C02R H02S 109.5 . . ?
Fe0B C02S H02T 126.9 . . ?
C02D C02S Fe0B 69.7(8) . . ?
C02D C02S H02T 125.1 . . ?
C02F C02S Fe0B 69.9(10) . . ?
C02F C02S C02D 109.8(12) . . ?
C02F C02S H02T 125.1 . . ?
Fe0A C02T H02U 124.6 . . ?
C01W C02T Fe0A 70.8(7) . . ?
C01W C02T H02U 125.1 . . ?
C02P C02T Fe0A 71.1(9) . . ?
C02P C02T C01W 109.9(12) . . ?
C02P C02T H02U 125.1 . . ?
Fe0C C02U H02V 125.3 . . ?
C028 C02U Fe0C 70.1(8) . . ?
C028 C02U H02V 124.4 . . ?
C028 C02U C02Y 111.3(14) . . ?
C02Y C02U Fe0C 71.8(9) . . ?
C02Y C02U H02V 124.4 . . ?
C01I C02V Fe0C 122.3(9) . . ?
C02Z C02V Fe0C 70.5(8) . . ?
C02Z C02V C01I 125.4(12) . . ?
C038 C02V Fe0C 71.1(9) . . ?
C038 C02V C01I 122.1(13) . . ?
C038 C02V C02Z 112.4(13) . . ?
Fe0D C02W H02W 125.6 . . ?
C02L C02W Fe0D 70.4(8) . . ?
C02L C02W H02W 127.9 . . ?
C02L C02W C036 104.1(15) . . ?
C036 C02W Fe0D 67.7(8) . . ?
C036 C02W H02W 127.9 . . ?
Fe0A C02X H02X 127.0 . . ?
C02I C02X Fe0A 68.6(9) . . ?
C02I C02X H02X 127.6 . . ?
C02O C02X Fe0A 68.3(8) . . ?
C02O C02X C02I 104.7(13) . . ?
C02O C02X H02X 127.6 . . ?
Fe0C C02Y H02Y 126.4 . . ?
C02M C02Y Fe0C 69.8(10) . . ?
C02M C02Y C02U 104.3(16) . . ?
C02M C02Y H02Y 127.8 . . ?
C02U C02Y Fe0C 67.5(9) . . ?
C02U C02Y H02Y 127.8 . . ?
Fe0C C02Z H02Z 126.2 . . ?
C02V C02Z Fe0C 68.0(8) . . ?
C02V C02Z H02Z 128.2 . . ?
C032 C02Z Fe0C 69.1(9) . . ?
C032 C02Z C02V 103.5(14) . . ?
C032 C02Z H02Z 128.2 . . ?
Fe0B C030 H030 128.1 . . ?
C02H C030 Fe0B 69.7(10) . . ?
C02H C030 H030 126.0 . . ?
C02H C030 C031 108.1(14) . . ?
C031 C030 Fe0B 67.9(11) . . ?
C031 C030 H030 126.0 . . ?
Fe0B C031 H031 126.3 . . ?
C02N C031 Fe0B 70.5(8) . . ?
C02N C031 C030 107.4(11) . . ?
C02N C031 H031 126.3 . . ?
C030 C031 Fe0B 70.9(9) . . ?
C030 C031 H031 126.3 . . ?
Fe0C C032 H032 125.5 . . ?
C02Z C032 Fe0C 69.8(9) . . ?
C02Z C032 H032 123.7 . . ?
C0AA C032 Fe0C 72.6(11) . . ?
C0AA C032 C02Z 112.6(17) . . ?
C0AA C032 H032 123.7 . . ?
Fe0D C034 H034 119.1 . . ?
C039 C034 Fe0D 70.3(9) . . ?
C039 C034 H034 119.1 . . ?
C22 C034 Fe0D 81.2(12) . . ?
C22 C034 H034 119.1 . . ?
C22 C034 C039 122(2) . . ?
Fe0D C035 H035 119.8 . . ?
C036 C035 Fe0D 72.0(10) . . ?
C036 C035 H035 119.8 . . ?
C036 C035 C21 120.0(19) . . ?
C21 C035 Fe0D 74.1(10) . . ?
C21 C035 H035 119.8 . . ?
Fe0D C036 H036 126.8 . . ?
C02W C036 Fe0D 69.6(7) . . ?
C02W C036 H036 126.8 . . ?
C035 C036 Fe0D 71.1(10) . . ?
C035 C036 C02W 106.3(17) . . ?
C035 C036 H036 126.8 . . ?
C01Y C037 Fe0D 120.2(10) . . ?
C039 C037 Fe0D 69.8(10) . . ?
C039 C037 C01Y 124.8(18) . . ?
C039 C037 C24 109.3(19) . . ?
C24 C037 Fe0D 72.9(11) . . ?
C24 C037 C01Y 125.7(18) . . ?
Fe0C C038 H038 125.4 . . ?
C02V C038 Fe0C 68.5(9) . . ?
C02V C038 H038 128.4 . . ?
C02V C038 C0AA 103.2(14) . . ?
C0AA C038 Fe0C 69.4(9) . . ?
C0AA C038 H038 128.4 . . ?
Fe0D C039 H039 123.7 . . ?
C034 C039 Fe0D 67.0(9) . . ?
C034 C039 H039 130.1 . . ?
C037 C039 Fe0D 71.1(10) . . ?
C037 C039 C034 99.8(19) . . ?
C037 C039 H039 130.1 . . ?
Fe0D C21 H21 127.9 . . ?
C02L C21 Fe0D 66.9(9) . . ?
C02L C21 H21 131.7 . . ?
C035 C21 Fe0D 64.7(9) . . ?
C035 C21 C02L 96.5(16) . . ?
C035 C21 H21 131.7 . . ?
Fe0D C22 H22 130.2 . . ?
C034 C22 Fe0D 62.0(11) . . ?
C034 C22 H22 132.8 . . ?
C034 C22 C24 94.4(19) . . ?
C24 C22 Fe0D 65.9(11) . . ?
C24 C22 H22 132.8 . . ?
Fe0D C24 H24 126.6 . . ?
C037 C24 Fe0D 68.3(11) . . ?
C037 C24 C22 115(2) . . ?
C037 C24 H24 122.6 . . ?
C22 C24 Fe0D 74.2(12) . . ?
C22 C24 H24 122.6 . . ?
Fe0C C0AA H0AA 128.6 . . ?
C032 C0AA Fe0C 69.6(11) . . ?
C032 C0AA C038 108.1(16) . . ?
C032 C0AA H0AA 125.9 . . ?
C038 C0AA Fe0C 67.5(9) . . ?
C038 C0AA H0AA 125.9 . . ?

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
In01 O00I C01C O00O 6.2(13) . . . . ?
In01 O00I C01C C01H -174.9(6) . . . . ?
In01 O00K C01A O00N 1.9(13) . . . . ?
In01 O00K C01A C01B -176.2(5) . . . . ?
In01 O00V C01M O019 2.7(16) . . . . ?
In01 O00V C01M C01N -177.6(7) . . . . ?
In02 O00H C018 O00L 59.6(10) . . . . ?
In02 O00H C018 C01D -118.4(7) . . . . ?
In02 O00O C01C O00I 16.5(15) . . . . ?
In02 O00O C01C C01H -162.4(7) . . . . ?
In02 O00P C01Q O00W -15.4(14) . . . . ?
In02 O00P C01Q C026 165.4(6) . . . . ?
In02 O00S C01G O00T -46.0(12) . . . . ?
In02 O00S C01G C01K 135.9(6) . . . . ?
In02 N010 C01E N012 -169.6(6) . . . . ?
In02 N010 C01U C027 171.0(9) . . . . ?
In03 O00N C01A O00K 23.0(15) . . . . ?
In03 O00N C01A C01B -158.9(7) . . . . ?
In03 O00U C01I O00Z 56.8(13) . . . . ?
In03 O00U C01I C02V -123.8(8) . . . . ?
In03 O00X C01J O00M -12.1(13) . . . . ?
In03 O00X C01J C01T 167.6(6) . . . . ?
In03 O00Y C022 O00Q -41.9(15) . . . . ?
In03 O00Y C022 C028 136.8(8) . . . . ?
In03 N012 C01E N010 174.0(6) 8_757 . . . ?
In03 N012 C027 C01U -173.4(9) 8_757 . . . ?
In04 O00L C018 O00H 3.4(10) . . . . ?
In04 O00L C018 C01D -178.5(5) . . . . ?
In04 O00M C01J O00X -1.9(15) . . . . ?
In04 O00M C01J C01T 178.4(6) . . . . ?
In04 O00Q C022 O00Y -4.1(15) . . . . ?
In04 O00Q C022 C028 177.3(7) . . . . ?
In05 O00T C01G O00S -2.6(11) . . . . ?
In05 O00T C01G C01K 175.6(5) . . . . ?
In05 O00W C01Q O00P -1.8(17) . . . . ?
In05 O00W C01Q C026 177.3(7) . . . . ?
In05 O015 C023 O016 5.4(14) . . . . ?
In05 O015 C023 C02L -174.9(7) . . . . ?
In06 O00R C01F O011 -5.7(15) . . . . ?
In06 O00R C01F C01L 178.7(6) . . . . ?
In06 O00Z C01I O00U 4.3(14) . . . . ?
In06 O00Z C01I C02V -175.2(7) . . . . ?
In06 O017 C01Y O013 0.4(16) . . . . ?
In06 O017 C01Y C037 176.7(8) . . . . ?
In07 O011 C01F O00R -9.8(14) . . . . ?
In07 O011 C01F C01L 165.9(6) . . . . ?
In07 O013 C01Y O017 -52.9(17) . . . . ?
In07 O013 C01Y C037 131.2(11) . . . . ?
In07 O016 C023 O015 60.9(14) . . . . ?
In07 O016 C023 C02L -118.8(9) . . . . ?
In07 O019 C01M O00V 23.8(18) . . . . ?
In07 O019 C01M C01N -155.8(8) . . . . ?
Fe08 C01D C01R C02J -59.1(7) . . . . ?
Fe08 C01D C01Z C02E 56.3(7) . . . . ?
Fe08 C01K C01V C02A 60.3(6) . . . . ?
Fe08 C01K C029 C02G -59.7(7) . . . . ?
Fe08 C01R C02J C02E -59.5(9) . . . . ?
Fe08 C01V C02A C02G 57.4(7) . . . . ?
Fe08 C01Z C02E C02J 60.3(9) . . . . ?
Fe08 C029 C02G C02A -61.8(8) . . . . ?
Fe08 C02A C02G C029 60.0(7) . . . . ?
Fe08 C02E C02J C01R 59.4(9) . . . . ?
Fe09 C01H C01P C02Q -60.9(8) . . . . ?
Fe09 C01H C01S C025 59.5(8) . . . . ?
Fe09 C01P C02Q C025 -58.0(9) . . . . ?
Fe09 C01S C025 C02Q 60.4(10) . . . . ?
Fe09 C01T C020 C021 -60.5(8) . . . . ?
Fe09 C01T C02C C02K 61.0(9) . . . . ?
Fe09 C020 C021 C02K -59.3(10) . . . . ?
Fe09 C021 C02K C02C -58.7(9) . . . . ?
Fe09 C025 C02Q C01P 57.7(9) . . . . ?
Fe09 C02C C02K C021 58.3(10) . . . . ?
Fe0A C01B C01W C02T -58.9(8) . . . . ?
Fe0A C01B C01X C02P 61.1(8) . . . . ?
Fe0A C01L C01O C02I 58.7(9) . . . . ?
Fe0A C01L C02O C02X -60.8(11) . . . . ?
Fe0A C01O C02I C02X 59.4(10) . . . . ?
Fe0A C01W C02T C02P -60.6(10) . . . . ?
Fe0A C01X C02P C02T 58.1(9) . . . . ?
Fe0A C02I C02X C02O 59.1(10) . . . . ?
Fe0A C02O C02X C02I -59.3(10) . . . . ?
Fe0A C02P C02T C01W 60.5(9) . . . . ?
Fe0B C01N C02H C030 -60.9(11) . . . . ?
Fe0B C01N C02N C031 59.3(10) . . . . ?
Fe0B C026 C02B C02F 61.1(9) . . . . ?
Fe0B C026 C02D C02S -59.4(10) . . . . ?
Fe0B C02B C02F C02S 58.9(11) . . . . ?
Fe0B C02D C02S C02F -58.5(12) . . . . ?
Fe0B C02F C02S C02D 58.3(11) . . . . ?
Fe0B C02H C030 C031 -57.0(12) . . . . ?
Fe0B C02N C031 C030 61.7(11) . . . . ?
Fe0B C030 C031 C02N -61.4(11) . . . . ?
Fe0C C024 C028 C022 -116.0(12) . . . . ?
Fe0C C024 C028 C02U 62.0(9) . . . . ?
Fe0C C024 C02M C02Y -61.7(13) . . . . ?
Fe0C C028 C02U C02Y 60.1(11) . . . . ?
Fe0C C02M C02Y C02U -59.0(11) . . . . ?
Fe0C C02U C02Y C02M 60.5(12) . . . . ?
Fe0C C02V C02Z C032 60.5(10) . . . . ?
Fe0C C02V C038 C0AA -61.2(10) . . . . ?
Fe0C C02Z C032 C0AA 60.1(13) . . . . ?
Fe0C C032 C0AA C038 56.5(12) . . . . ?
Fe0C C038 C0AA C032 -57.8(13) . . . . ?
Fe0D C02L C02W C036 -59.6(9) . . . . ?
Fe0D C02L C21 C035 59.0(8) . . . . ?
Fe0D C02W C036 C035 -62.1(11) . . . . ?
Fe0D C034 C039 C037 64.5(9) . . . . ?
Fe0D C034 C22 C24 -59.8(12) . . . . ?
Fe0D C035 C036 C02W 61.1(10) . . . . ?
Fe0D C035 C21 C02L -60.7(8) . . . . ?
Fe0D C037 C039 C034 -61.4(9) . . . . ?
Fe0D C037 C24 C22 59.5(15) . . . . ?
Fe0D C22 C24 C037 -56.3(14) . . . . ?
O00H C018 C01D Fe08 96.9(9) . . . . ?
O00H C018 C01D C01R -175.8(8) . . . . ?
O00H C018 C01D C01Z 7.4(12) . . . . ?
O00I C01C C01H Fe09 -88.6(9) . . . . ?
O00I C01C C01H C01P -1.4(15) . . . . ?
O00I C01C C01H C01S -175.0(9) . . . . ?
O00K C01A C01B Fe0A -93.5(9) . . . . ?
O00K C01A C01B C01W -6.5(13) . . . . ?
O00K C01A C01B C01X -177.5(9) . . . . ?
O00L C018 C01D Fe08 -81.2(10) . . . . ?
O00L C018 C01D C01R 6.0(12) . . . . ?
O00L C018 C01D C01Z -170.8(8) . . . . ?
O00M C01J C01T Fe09 -97.1(9) . . . . ?
O00M C01J C01T C020 -8.9(14) . . . . ?
O00M C01J C01T C02C 176.8(9) . . . . ?
O00N C01A C01B Fe0A 88.3(9) . . . . ?
O00N C01A C01B C01W 175.2(9) . . . . ?
O00N C01A C01B C01X 4.3(13) . . . . ?
O00O C01C C01H Fe09 90.3(9) . . . . ?
O00O C01C C01H C01P 177.5(9) . . . . ?
O00O C01C C01H C01S 4.0(15) . . . . ?
O00P C01Q C026 Fe0B 80.3(10) . . . . ?
O00P C01Q C026 C02B -6.2(16) . . . . ?
O00P C01Q C026 C02D 168.9(11) . . . . ?
O00Q C022 C028 Fe0C 101.7(11) . . . . ?
O00Q C022 C028 C024 -168.5(12) . . . . ?
O00Q C022 C028 C02U 13.9(17) . . . . ?
O00R C01F C01L Fe0A -102.7(10) . . . . ?
O00R C01F C01L C01O 167.9(10) . . . . ?
O00R C01F C01L C02O -15.5(16) . . . . ?
O00S C01G C01K Fe08 -73.1(10) . . . . ?
O00S C01G C01K C01V -160.2(8) . . . . ?
O00S C01G C01K C029 11.2(12) . . . . ?
O00T C01G C01K Fe08 108.6(8) . . . . ?
O00T C01G C01K C01V 21.5(12) . . . . ?
O00T C01G C01K C029 -167.1(8) . . . . ?
O00U C01I C02V Fe0C 97.2(12) . . . . ?
O00U C01I C02V C02Z 9.2(18) . . . . ?
O00U C01I C02V C038 -176.0(12) . . . . ?
O00V C01M C01N Fe0B -90.4(11) . . . . ?
O00V C01M C01N C02H -1.5(18) . . . . ?
O00V C01M C01N C02N -175.6(11) . . . . ?
O00W C01Q C026 Fe0B -98.9(11) . . . . ?
O00W C01Q C026 C02B 174.6(11) . . . . ?
O00W C01Q C026 C02D -10.3(16) . . . . ?
O00X C01J C01T Fe09 83.2(9) . . . . ?
O00X C01J C01T C020 171.3(10) . . . . ?
O00X C01J C01T C02C -2.9(14) . . . . ?
O00Y C022 C028 Fe0C -77.1(12) . . . . ?
O00Y C022 C028 C024 12.7(18) . . . . ?
O00Y C022 C028 C02U -164.9(12) . . . . ?
O00Z C01I C02V Fe0C -83.3(12) . . . . ?
O00Z C01I C02V C02Z -171.3(12) . . . . ?
O00Z C01I C02V C038 3.5(17) . . . . ?
N010 C01U C027 N012 -2.3(17) . . . . ?
O011 C01F C01L Fe0A 81.2(10) . . . . ?
O011 C01F C01L C01O -8.2(15) . . . . ?
O011 C01F C01L C02O 168.4(11) . . . . ?
O013 C01Y C037 Fe0D -75.5(17) . . . . ?
O013 C01Y C037 C039 10(2) . . . . ?
O013 C01Y C037 C24 -165.4(15) . . . . ?
O015 C023 C02L Fe0D -80.6(12) . . . . ?
O015 C023 C02L C02W 2.1(16) . . . . ?
O015 C023 C02L C21 -168.1(11) . . . . ?
O016 C023 C02L Fe0D 99.1(13) . . . . ?
O016 C023 C02L C02W -178.1(11) . . . . ?
O016 C023 C02L C21 11.6(17) . . . . ?
O017 C01Y C037 Fe0D 108.1(13) . . . . ?
O017 C01Y C037 C039 -166.6(13) . . . . ?
O017 C01Y C037 C24 18(2) . . . . ?
C018 C01D C01R Fe08 -116.9(8) . . . . ?
C018 C01D C01R C02J -176.0(8) . . . . ?
C018 C01D C01Z Fe08 118.2(8) . . . . ?
C018 C01D C01Z C02E 174.5(9) . . . . ?
O019 C01M C01N Fe0B 89.3(11) . . . . ?
O019 C01M C01N C02H 178.2(12) . . . . ?
O019 C01M C01N C02N 4.1(17) . . . . ?
C01A C01B C01W Fe0A -112.7(9) . . . . ?
C01A C01B C01W C02T -171.6(9) . . . . ?
C01A C01B C01X Fe0A 112.3(9) . . . . ?
C01A C01B C01X C02P 173.4(9) . . . . ?
C01B C01W C02T Fe0A 58.7(7) . . . . ?
C01B C01W C02T C02P -1.9(14) . . . . ?
C01B C01X C02P Fe0A -60.2(7) . . . . ?
C01B C01X C02P C02T -2.2(13) . . . . ?
C01C C01H C01P Fe09 -114.9(10) . . . . ?
C01C C01H C01P C02Q -175.8(10) . . . . ?
C01C C01H C01S Fe09 115.1(10) . . . . ?
C01C C01H C01S C025 174.6(10) . . . . ?
C01D C01R C02J Fe08 60.3(7) . . . . ?
C01D C01R C02J C02E 0.8(13) . . . . ?
C01D C01Z C02E Fe08 -57.0(7) . . . . ?
C01D C01Z C02E C02J 3.3(13) . . . . ?
C01E N010 C01U C027 1.5(14) . . . . ?
C01E N012 C027 C01U 2.1(15) . . . . ?
C01F C01L C01O Fe0A 117.3(10) . . . . ?
C01F C01L C01O C02I 176.0(10) . . . . ?
C01F C01L C02O Fe0A -115.6(11) . . . . ?
C01F C01L C02O C02X -176.4(11) . . . . ?
C01G C01K C01V Fe08 113.3(8) . . . . ?
C01G C01K C01V C02A 173.7(8) . . . . ?
C01G C01K C029 Fe08 -112.5(8) . . . . ?
C01G C01K C029 C02G -172.2(8) . . . . ?
C01H C01P C02Q Fe09 60.1(8) . . . . ?
C01H C01P C02Q C025 2.1(14) . . . . ?
C01H C01S C025 Fe09 -59.1(8) . . . . ?
C01H C01S C025 C02Q 1.4(14) . . . . ?
C01I C02V C02Z Fe0C 116.4(13) . . . . ?
C01I C02V C02Z C032 176.9(12) . . . . ?
C01I C02V C038 Fe0C -116.9(12) . . . . ?
C01I C02V C038 C0AA -178.1(12) . . . . ?
C01J C01T C020 Fe09 -116.9(10) . . . . ?
C01J C01T C020 C021 -177.4(10) . . . . ?
C01J C01T C02C Fe09 116.3(9) . . . . ?
C01J C01T C02C C02K 177.2(10) . . . . ?
C01K C01V C02A Fe08 -59.7(6) . . . . ?
C01K C01V C02A C02G -2.3(11) . . . . ?
C01K C029 C02G Fe08 59.8(6) . . . . ?
C01K C029 C02G C02A -2.0(11) . . . . ?
C01L C01O C02I Fe0A -58.1(9) . . . . ?
C01L C01O C02I C02X 1.2(15) . . . . ?
C01L C02O C02X Fe0A 59.3(10) . . . . ?
C01L C02O C02X C02I 0.0(16) . . . . ?
C01M C01N C02H Fe0B -116.0(13) . . . . ?
C01M C01N C02H C030 -177.0(13) . . . . ?
C01M C01N C02N Fe0B 115.9(12) . . . . ?
C01M C01N C02N C031 175.2(12) . . . . ?
C01N C02H C030 Fe0B 60.3(10) . . . . ?
C01N C02H C030 C031 3.3(18) . . . . ?
C01N C02N C031 Fe0B -59.7(9) . . . . ?
C01N C02N C031 C030 2.0(17) . . . . ?
C01O C01L C02O Fe0A 61.5(8) . . . . ?
C01O C01L C02O C02X 0.7(15) . . . . ?
C01O C02I C02X Fe0A -59.8(9) . . . . ?
C01O C02I C02X C02O -0.7(16) . . . . ?
C01P C01H C01S Fe09 -59.5(7) . . . . ?
C01P C01H C01S C025 0.0(13) . . . . ?
C01Q C026 C02B Fe0B 115.7(11) . . . . ?
C01Q C026 C02B C02F 176.8(11) . . . . ?
C01Q C026 C02D Fe0B -116.8(11) . . . . ?
C01Q C026 C02D C02S -176.2(11) . . . . ?
C01R C01D C01Z Fe08 -59.1(6) . . . . ?
C01R C01D C01Z C02E -2.8(11) . . . . ?
C01S C01H C01P Fe09 59.6(7) . . . . ?
C01S C01H C01P C02Q -1.3(13) . . . . ?
C01S C025 C02Q Fe09 -59.8(9) . . . . ?
C01S C025 C02Q C01P -2.2(15) . . . . ?
C01T C020 C021 Fe09 61.1(8) . . . . ?
C01T C020 C021 C02K 1.8(15) . . . . ?
C01T C02C C02K Fe09 -59.3(8) . . . . ?
C01T C02C C02K C021 -1.0(15) . . . . ?
C01U N010 C01E N012 -0.1(12) . . . . ?
C01V C01K C029 Fe08 60.2(6) . . . . ?
C01V C01K C029 C02G 0.5(10) . . . . ?
C01V C02A C02G Fe08 -57.3(7) . . . . ?
C01V C02A C02G C029 2.7(12) . . . . ?
C01W C01B C01X Fe0A -60.0(7) . . . . ?
C01W C01B C01X C02P 1.1(12) . . . . ?
C01X C01B C01W Fe0A 59.4(7) . . . . ?
C01X C01B C01W C02T 0.5(12) . . . . ?
C01X C02P C02T Fe0A -57.9(8) . . . . ?
C01X C02P C02T C01W 2.5(15) . . . . ?
C01Y C037 C039 Fe0D -113.3(14) . . . . ?
C01Y C037 C039 C034 -174.8(14) . . . . ?
C01Y C037 C24 Fe0D 115.3(15) . . . . ?
C01Y C037 C24 C22 174.8(14) . . . . ?
C01Z C01D C01R Fe08 60.4(6) . . . . ?
C01Z C01D C01R C02J 1.3(10) . . . . ?
C01Z C02E C02J Fe08 -62.0(8) . . . . ?
C01Z C02E C02J C01R -2.6(15) . . . . ?
C020 C01T C02C Fe09 -58.8(8) . . . . ?
C020 C01T C02C C02K 2.2(13) . . . . ?
C020 C021 C02K Fe09 58.2(9) . . . . ?
C020 C021 C02K C02C -0.5(16) . . . . ?
C022 C028 C02U Fe0C 116.3(12) . . . . ?
C022 C028 C02U C02Y 176.4(12) . . . . ?
C023 C02L C02W Fe0D -112.8(11) . . . . ?
C023 C02L C02W C036 -172.5(12) . . . . ?
C023 C02L C21 Fe0D 114.4(11) . . . . ?
C023 C02L C21 C035 173.4(12) . . . . ?
C024 C028 C02U Fe0C -61.8(9) . . . . ?
C024 C028 C02U C02Y -1.7(16) . . . . ?
C024 C02M C02Y Fe0C 58.5(11) . . . . ?
C024 C02M C02Y C02U -0.5(18) . . . . ?
C026 C02B C02F Fe0B -60.2(8) . . . . ?
C026 C02B C02F C02S -1.3(16) . . . . ?
C026 C02D C02S Fe0B 58.0(9) . . . . ?
C026 C02D C02S C02F -0.5(17) . . . . ?
C027 N012 C01E N010 -1.3(12) . . . . ?
C028 C024 C02M Fe0C 61.2(9) . . . . ?
C028 C024 C02M C02Y -0.5(18) . . . . ?
C028 C02U C02Y Fe0C -59.2(10) . . . . ?
C028 C02U C02Y C02M 1.3(18) . . . . ?
C029 C01K C01V Fe08 -59.2(6) . . . . ?
C029 C01K C01V C02A 1.1(10) . . . . ?
C02B C026 C02D Fe0B 59.0(9) . . . . ?
C02B C026 C02D C02S -0.4(15) . . . . ?
C02B C02F C02S Fe0B -57.2(10) . . . . ?
C02B C02F C02S C02D 1.1(18) . . . . ?
C02C C01T C020 Fe09 58.1(7) . . . . ?
C02C C01T C020 C021 -2.4(13) . . . . ?
C02D C026 C02B Fe0B -60.1(8) . . . . ?
C02D C026 C02B C02F 1.0(14) . . . . ?
C02H C01N C02N Fe0B -59.3(9) . . . . ?
C02H C01N C02N C031 0.0(15) . . . . ?
C02H C030 C031 Fe0B 58.1(12) . . . . ?
C02H C030 C031 C02N -3.2(19) . . . . ?
C02L C02W C036 Fe0D 61.5(8) . . . . ?
C02L C02W C036 C035 -0.6(16) . . . . ?
C02M C024 C028 Fe0C -60.7(9) . . . . ?
C02M C024 C028 C022 -176.7(12) . . . . ?
C02M C024 C028 C02U 1.3(15) . . . . ?
C02N C01N C02H Fe0B 58.9(9) . . . . ?
C02N C01N C02H C030 -2.0(16) . . . . ?
C02O C01L C01O Fe0A -59.9(8) . . . . ?
C02O C01L C01O C02I -1.2(14) . . . . ?
C02V C02Z C032 Fe0C -59.8(9) . . . . ?
C02V C02Z C032 C0AA 0.3(18) . . . . ?
C02V C038 C0AA Fe0C 60.6(10) . . . . ?
C02V C038 C0AA C032 2.8(18) . . . . ?
C02W C02L C21 Fe0D -56.7(9) . . . . ?
C02W C02L C21 C035 2.3(13) . . . . ?
C02Z C02V C038 Fe0C 58.5(10) . . . . ?
C02Z C02V C038 C0AA -2.7(17) . . . . ?
C02Z C032 C0AA Fe0C -58.5(12) . . . . ?
C02Z C032 C0AA C038 -2(2) . . . . ?
C034 C22 C24 Fe0D 56.7(11) . . . . ?
C034 C22 C24 C037 0(2) . . . . ?
C036 C035 C21 Fe0D 57.7(14) . . . . ?
C036 C035 C21 C02L -3.0(17) . . . . ?
C038 C02V C02Z Fe0C -58.8(11) . . . . ?
C038 C02V C02Z C032 1.7(16) . . . . ?
C039 C034 C22 Fe0D 60.2(12) . . . . ?
C039 C034 C22 C24 0.5(19) . . . . ?
C039 C037 C24 Fe0D -60.6(11) . . . . ?
C039 C037 C24 C22 -1(2) . . . . ?
C21 C02L C02W Fe0D 58.4(9) . . . . ?
C21 C02L C02W C036 -1.3(14) . . . . ?
C21 C035 C036 Fe0D -58.7(13) . . . . ?
C21 C035 C036 C02W 2.5(19) . . . . ?
C22 C034 C039 Fe0D -65.6(14) . . . . ?
C22 C034 C039 C037 -1.1(17) . . . . ?
C24 C037 C039 Fe0D 62.6(12) . . . . ?
C24 C037 C039 C034 1.2(14) . . . . ?

_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 -0.893 -0.385 -0.294 6123.3 885.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.046
_oxdiff_exptl_absorpt_empirical_full_min 0.590
####################################################################### 
# 
# 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_zr_auto
_database_code_depnum_ccdc_archive 'CCDC 2281564'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_zr_auto             
;
PROBLEM: Check Calcd Resid. Dens.  0.28Ang From In1             3.90 eA-3
RESPONSE: The presence of iron leads to X-ray fluorescence and micro-absorption effects.
;
_vrf_PLAT974_zr_auto             
;
PROBLEM: Check Calcd Negative Resid. Density on       In3      -2.64 eA-3
RESPONSE: The presence of iron leads to X-ray fluorescence and micro-absorption effects.
;
# Added during the CSD deposition process: Friday 14 July 2023 02:32 AM
# end Validation Reply Form

_audit_creation_date             2023-07-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H83.369 Fe6 In7 N6 O28'
_chemical_formula_sum            'C88 H84 Fe6 In7 N6 O28'
_chemical_formula_weight         2812.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeInCHON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1167 3.9932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.3175(3)
_cell_length_b                   25.3175(3)
_cell_length_c                   29.8382(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16563.2(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    41789
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      60.4960
_cell_measurement_theta_min      2.1650
_shelx_estimated_absorpt_T_max   0.342
_shelx_estimated_absorpt_T_min   0.342
_exptl_absorpt_coefficient_mu    12.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8262
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            55496
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.509
_diffrn_reflns_theta_min         3.735
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     64.00 147.00   0.50    0.25    --   72.85  36.00 171.00  166
  2  ω    118.00 147.00   0.50    0.25    --   72.85  38.00  90.00   58
  3  ω     74.00  99.00   0.50    0.25    --   72.85  38.00  90.00   50
  4  ω      1.00  28.00   0.50    0.25    --   72.85 -99.00   0.00   54
  5  ω     27.00  98.00   0.50    0.25    --   72.85-125.00   0.00  142
  6  ω     78.00 105.00   0.50    0.25    --   72.85 -99.00   0.00   54
  7  ω      8.00  66.00   0.50    0.25    --   72.85 -77.00   0.00  116
  8  ω     25.00  70.00   0.50    0.25    --   72.85 -36.00  14.00   90
  9  ω     71.00  97.00   0.50    0.25    --   72.85 -77.00   0.00   52
 10  ω     92.00 117.00   0.50    0.25    --   72.85 109.00-103.00   50
 11  ω     97.00 146.00   0.50    0.25    --   72.85 125.00   0.00   98
 12  ω     85.00 128.00   0.50    0.25    --   72.85 125.00  30.00   86
 13  ω     82.00 118.00   0.50    0.25    --   72.85  91.00   1.00   72
 14  ω    -30.00  -4.00   0.50    0.06    --   -1.09  91.00   1.00   52
 15  ω    -12.00  13.00   0.50    0.06    --   -1.09 -77.00-180.00   50
 16  ω    -67.00 -21.00   0.50    0.06    --   -1.09 -77.00-180.00   92
 17  ω    -73.00   7.00   0.50    0.06    --   -1.09 -57.00 -90.00  160
 18  ω   -106.00 -29.00   0.50    0.25    --  -75.04 109.00-103.00  154
 19  ω    -99.00 -21.00   0.50    0.25    --  -75.04  77.00-150.00  156
 20  ω    -88.00 -41.00   0.50    0.25    --  -75.04  57.00-180.00   94
 21  ω    -36.00 -10.00   0.50    0.25    --  -75.04  57.00-180.00   52
 22  ω    -36.00  -2.00   0.50    0.25    --  -75.04  38.00  60.00   68
 23  ω    -65.00 -39.00   0.50    0.25    --  -75.04  38.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0248689000
_diffrn_orient_matrix_UB_12      -0.0274658000
_diffrn_orient_matrix_UB_13      -0.0231478000
_diffrn_orient_matrix_UB_21      0.0386820000
_diffrn_orient_matrix_UB_22      0.0101289000
_diffrn_orient_matrix_UB_23      0.0338567000
_diffrn_orient_matrix_UB_31      -0.0402049000
_diffrn_orient_matrix_UB_32      -0.0535982000
_diffrn_orient_matrix_UB_33      0.0182177000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7721
_reflns_number_total             8256
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.786
_refine_diff_density_min         -2.722
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8256
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0450
_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)+(0.0759P)²+315.7832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C28
 1.45 with sigma of 0.02
 C26-N1
 1.45 with sigma of 0.02
 C29-N1 \\sim C29A-N1
 with sigma of 0.02
 N1-C26A \\sim N1A-C26A
 with sigma of 0.02
 N2-C28 \\sim N2-C28A
 with sigma of 0.02
 C27-C28 \\sim C27-C28A
 with sigma of 0.02
 N2-C25 \\sim N2A-C25
 with sigma of 0.02
 C25-C26 \\sim C25-C26A
 with sigma of 0.02
 N1-C26 \\sim N1-C26A
 with sigma of 0.02
 In3-N2 \\sim In3-N2A
 with sigma of 0.02
 N2-C28 \\sim N2A-C28
 with sigma of 0.02
 C27-N1 \\sim C27-N1A
 with sigma of 0.02
 N2-C28A \\sim N2A-C28A
 with sigma of 0.02
 C29-N1 \\sim C29-N1A
 with sigma of 0.02
 N1-C26 \\sim N1A-C26
 with sigma of 0.02
 C29-N1A \\sim C29A-N1A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26
 with sigma of 0.02
 N2-C25 \\sim N2-C25A
 with sigma of 0.02
 C25-C26A \\sim C25A-C26A
 with sigma of 0.02
 C25-N2A \\sim C25A-N2A
 with sigma of 0.02
3. Rigid bond restraints
 N2, C27, C25, C29, N1, C28, C26, C28A, C26A, N1A, N2A, C29A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C27, C25, C29, N1, C28, C26, C28A, C26A, N1A, N2A, C29A, C25A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N2 \\sim C27 \\sim C25 \\sim C29 \\sim N1 \\sim C28 \\sim C26 \\sim C28A \\sim
C26A \\sim N1A \\sim N2A \\sim C29A: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
N2 \\sim C27 \\sim C25 \\sim C29 \\sim N1 \\sim C28 \\sim C26 \\sim C28A \\sim
C26A \\sim N1A \\sim N2A \\sim C29A \\sim C25A: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 1.7A
C21 \\sim C20: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(N2) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C26) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N2) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(N2A)
\\sim Ueq, Uanis(C29A) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(N2) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(N2A)
\\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=FVAR(1)
 Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(2)
 Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(2)
 Sof(N1A)=1-FVAR(3)
 Sof(H27A)=Sof(H27B)=Sof(N1)=FVAR(3)
 Sof(N2A)=1-FVAR(4)
 Sof(N2)=FVAR(4)
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(5)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(5)
 Sof(C25A)=Sof(H25C)=Sof(H25D)=1-FVAR(6)
 Sof(C25)=Sof(H25A)=Sof(H25B)=FVAR(6)
 Fixed Sof: H30A(0.33333) H30B(0.33333) H30C(0.33333)
6.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C27(H27C,H27D), C25(H25A,H25B), C28(H28A,H28B), C26(H26A,
 H26B), C28A(H28C,H28D), C26A(H26C,H26D), C25A(H25C,H25D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C3(H3), C7(H7), C10(H10), C8(H8), C14(H14), C19(H19),
 C9(H9), C22(H22), C17(H17), C15(H15), C21(H21), C20(H20), C16(H16)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C29A(H29D,H29E,H29F)
;
_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
In1 In 0.666667 0.333333 0.70070(2) 0.00515(11) Uani 1 3 d S T P . .
In2 In 0.66054(2) 0.40651(2) 0.61228(2) 0.01290(9) Uani 1 1 d . . . . .
In3 In 0.79704(2) 0.48600(2) 0.66713(2) 0.02104(10) Uani 1 1 d D . . . .
Fe1 Fe 0.89712(3) 0.37782(3) 0.77073(2) 0.00990(14) Uani 1 1 d . . . . .
Fe2 Fe 0.44864(3) 0.33910(4) 0.51199(2) 0.02343(18) Uani 1 1 d . . . . .
O9 O 0.72695(13) 0.40063(13) 0.65137(9) 0.0067(5) Uani 1 1 d . . . . .
O10 O 0.666667 0.333333 0.57416(16) 0.0085(9) Uani 1 3 d S T P . .
O2 O 0.74421(13) 0.35856(13) 0.74326(9) 0.0097(5) Uani 1 1 d . . . . .
O7 O 0.53358(14) 0.25492(14) 0.56109(10) 0.0136(6) Uani 1 1 d . . . . .
O1 O 0.81575(14) 0.45625(14) 0.72779(10) 0.0131(6) Uani 1 1 d . . . . .
O3 O 0.77398(13) 0.26024(13) 0.69937(10) 0.0119(6) Uani 1 1 d . . . . .
O4 O 0.81566(14) 0.34418(14) 0.65538(10) 0.0127(6) Uani 1 1 d . . . . .
O5 O 0.59053(15) 0.40480(15) 0.57406(11) 0.0176(6) Uani 1 1 d . . . . .
O8 O 0.46627(14) 0.25857(14) 0.60792(10) 0.0147(6) Uani 1 1 d . . . . .
O6 O 0.52024(14) 0.38597(14) 0.62714(11) 0.0161(6) Uani 1 1 d . . . . .
C1 C 0.83566(18) 0.40499(18) 0.78412(13) 0.0090(7) Uani 1 1 d . . . . .
C11 C 0.79493(18) 0.40627(19) 0.74906(13) 0.0083(7) Uani 1 1 d . . . . .
C12 C 0.81695(19) 0.31111(19) 0.68705(14) 0.0098(7) Uani 1 1 d . . . . .
C2 C 0.89620(19) 0.45313(19) 0.79381(14) 0.0116(8) Uani 1 1 d . . . . .
H2 H 0.916151 0.492324 0.780241 0.014 Uiso 1 1 calc R U . . .
C4 C 0.8763(2) 0.3707(2) 0.83822(15) 0.0165(9) Uani 1 1 d . . . . .
H4 H 0.880975 0.345502 0.859610 0.020 Uiso 1 1 calc R U . . .
C5 C 0.8235(2) 0.3538(2) 0.81154(14) 0.0130(8) Uani 1 1 d . . . . .
H5 H 0.786774 0.315510 0.811933 0.016 Uiso 1 1 calc R U . . .
C24 C 0.48613(19) 0.25875(19) 0.56910(14) 0.0127(8) Uani 1 1 d . . . . .
C3 C 0.9212(2) 0.4321(2) 0.82714(15) 0.0150(8) Uani 1 1 d . . . . .
H3 H 0.960707 0.454835 0.839917 0.018 Uiso 1 1 calc R U . . .
C6 C 0.87624(19) 0.3345(2) 0.71043(15) 0.0133(8) Uani 1 1 d . . . . .
C23 C 0.5411(2) 0.39918(19) 0.58790(16) 0.0149(8) Uani 1 1 d . . . . .
N2 N 0.8693(4) 0.5736(3) 0.6972(5) 0.015(2) Uani 0.56(3) 1 d D U P A 1
C7 C 0.8896(2) 0.3007(2) 0.74253(16) 0.0184(9) Uani 1 1 d . . . . .
H7 H 0.862848 0.259961 0.751930 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5049(2) 0.4087(2) 0.55328(18) 0.0231(10) Uani 1 1 d . . . . .
C18 C 0.4518(2) 0.2626(3) 0.53047(16) 0.0207(10) Uani 1 1 d . . . . .
C10 C 0.92873(19) 0.3942(2) 0.70610(16) 0.0171(9) Uani 1 1 d . . . . .
H10 H 0.932258 0.426111 0.687362 0.021 Uiso 1 1 calc R U . . .
C30 C 0.666667 0.333333 0.5260(2) 0.0148(14) Uani 1 3 d S T P . .
H30A H 0.639648 0.347830 0.515007 0.022 Uiso 0.3333 1 calc R U P B -1
H30B H 0.652170 0.291818 0.515007 0.022 Uiso 0.3333 1 calc R U P B -1
H30C H 0.708182 0.360352 0.515007 0.022 Uiso 0.3333 1 calc R U P B -1
C8 C 0.9506(2) 0.3398(3) 0.75778(18) 0.0250(11) Uani 1 1 d . . . . .
H8 H 0.971595 0.329469 0.779356 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4430(2) 0.3964(2) 0.5576(2) 0.0260(11) Uani 1 1 d . . . . .
H14 H 0.419323 0.384525 0.584259 0.031 Uiso 1 1 calc R U . . .
C27 C 0.9113(2) 0.6826(2) 0.71550(17) 0.0209(9) Uani 1 1 d D U . . .
H27A H 0.910525 0.720052 0.707063 0.025 Uiso 0.539(18) 1 calc R U P C 1
H27B H 0.895669 0.671647 0.746513 0.025 Uiso 0.539(18) 1 calc R U P C 1
H27C H 0.898755 0.705881 0.735206 0.025 Uiso 0.355(17) 1 calc R U P C 2
H27D H 0.922895 0.703043 0.685931 0.025 Uiso 0.355(17) 1 calc R U P C 2
C19 C 0.4734(3) 0.2799(4) 0.48488(18) 0.0378(15) Uani 1 1 d . . . . .
H19 H 0.512614 0.290162 0.473886 0.045 Uiso 1 1 calc R U . . .
C9 C 0.9746(2) 0.3966(3) 0.73516(18) 0.0248(11) Uani 1 1 d . . . . .
H9 H 1.014526 0.430552 0.738792 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3910(2) 0.2517(3) 0.53250(19) 0.0264(11) Uani 1 1 d . . . . .
H22 H 0.365811 0.240021 0.558406 0.032 Uiso 1 1 calc R U . . .
C25 C 0.9324(6) 0.5859(6) 0.7034(9) 0.013(3) Uani 0.50(8) 1 d . U P A 1
H25A H 0.930742 0.550281 0.718502 0.016 Uiso 0.50(8) 1 calc R U P A 1
H25B H 0.950788 0.589529 0.673440 0.016 Uiso 0.50(8) 1 calc R U P A 1
C17 C 0.5235(3) 0.4254(3) 0.5080(2) 0.0371(15) Uani 1 1 d . . . . .
H17 H 0.562311 0.436581 0.495730 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4239(3) 0.4049(3) 0.5152(2) 0.0347(14) Uani 1 1 d . . . . .
H15 H 0.384960 0.399930 0.508468 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3744(3) 0.2613(3) 0.4889(2) 0.0389(15) Uani 1 1 d . U . . .
H21 H 0.336218 0.257098 0.480603 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4253(3) 0.2785(4) 0.4597(2) 0.0456(17) Uani 1 1 d . U . . .
H20 H 0.426645 0.287542 0.428706 0.055 Uiso 1 1 calc R U . . .
C29 C 1.0170(7) 0.7422(5) 0.7396(5) 0.025(3) Uani 0.62(5) 1 d . U P A 1
H29A H 1.013158 0.778518 0.735151 0.037 Uiso 0.62(5) 1 calc R U P A 1
H29B H 1.057867 0.751196 0.730606 0.037 Uiso 0.62(5) 1 calc R U P A 1
H29C H 1.010489 0.730569 0.771322 0.037 Uiso 0.62(5) 1 calc R U P A 1
N1 N 0.9734(3) 0.6944(3) 0.7137(3) 0.016(2) Uani 0.539(18) 1 d D U P A 1
C16 C 0.4726(3) 0.4223(3) 0.4842(2) 0.0439(18) Uani 1 1 d . . . . .
H16 H 0.471695 0.430400 0.453161 0.053 Uiso 1 1 calc R U . . .
C28 C 0.8699(4) 0.6303(3) 0.6834(3) 0.0220(19) Uani 0.645(17) 1 d D U P A 1
H28A H 0.827953 0.623782 0.684349 0.026 Uiso 0.645(17) 1 calc R U P C 1
H28B H 0.885308 0.641141 0.652375 0.026 Uiso 0.645(17) 1 calc R U P C 1
C26 C 0.9717(4) 0.6396(4) 0.7287(4) 0.020(2) Uani 0.53(2) 1 d D U P A 1
H26A H 1.013602 0.645992 0.727623 0.024 Uiso 0.53(2) 1 calc R U P A 1
H26B H 0.958327 0.632368 0.760388 0.024 Uiso 0.53(2) 1 calc R U P A 1
C28A C 0.8596(5) 0.6175(5) 0.7104(4) 0.009(3) Uani 0.355(17) 1 d D U P A 2
H28C H 0.847843 0.598565 0.740440 0.011 Uiso 0.355(17) 1 calc R U P C 2
H28D H 0.823870 0.618024 0.697445 0.011 Uiso 0.355(17) 1 calc R U P C 2
C26A C 0.9824(5) 0.6454(5) 0.7073(5) 0.020(3) Uani 0.47(2) 1 d . U P A 2
H26C H 1.014676 0.641072 0.722703 0.024 Uiso 0.47(2) 1 calc R U P A 2
H26D H 1.000650 0.669570 0.679770 0.024 Uiso 0.47(2) 1 calc R U P A 2
N1A N 0.9647(4) 0.6796(5) 0.7361(4) 0.023(2) Uani 0.461(18) 1 d D U P A 2
N2A N 0.8751(4) 0.5793(4) 0.6816(6) 0.012(3) Uani 0.44(3) 1 d D U P A 2
C29A C 1.0066(9) 0.7477(7) 0.7476(7) 0.016(4) Uani 0.38(5) 1 d . U P A 2
H29D H 1.013024 0.772428 0.720705 0.024 Uiso 0.38(5) 1 calc R U P A 2
H29E H 1.045969 0.754124 0.758385 0.024 Uiso 0.38(5) 1 calc R U P A 2
H29F H 0.987486 0.759684 0.770949 0.024 Uiso 0.38(5) 1 calc R U P A 2
C25A C 0.9324(6) 0.5825(6) 0.6935(9) 0.013(3) Uani 0.50(8) 1 d . U P A 2
H25C H 0.946841 0.568765 0.667547 0.016 Uiso 0.50(8) 1 calc R U P A 2
H25D H 0.924845 0.553786 0.718498 0.016 Uiso 0.50(8) 1 calc R U P A 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
In1 In2 3.2719(4) . ?
In1 In2 3.2719(4) 2_655 ?
In1 In2 3.2719(4) 3_665 ?
In1 O9 2.191(3) . ?
In1 O9 2.191(3) 3_665 ?
In1 O9 2.191(3) 2_655 ?
In1 O2 2.150(3) 2_655 ?
In1 O2 2.150(3) . ?
In1 O2 2.150(3) 3_665 ?
In2 In2 3.3514(5) 3_665 ?
In2 In2 3.3514(5) 2_655 ?
In2 O9 2.176(3) 2_655 ?
In2 O9 2.112(3) . ?
In2 O10 2.244(2) . ?
In2 O7 2.161(3) 3_665 ?
In2 O4 2.138(3) 2_655 ?
In2 O5 2.090(3) . ?
In3 O9 2.051(3) . ?
In3 O1 2.103(3) . ?
In3 O3 2.131(3) 2_655 ?
In3 O8 2.178(3) 3_665 ?
In3 O6 2.179(3) 3_665 ?
In3 N2 2.239(7) . ?
In3 N2A 2.237(8) . ?
Fe1 C1 2.031(4) . ?
Fe1 C2 2.038(4) . ?
Fe1 C4 2.066(5) . ?
Fe1 C5 2.049(4) . ?
Fe1 C3 2.064(4) . ?
Fe1 C6 2.034(4) . ?
Fe1 C7 2.045(5) . ?
Fe1 C10 2.049(5) . ?
Fe1 C8 2.054(5) . ?
Fe1 C9 2.066(5) . ?
Fe2 C13 2.036(6) . ?
Fe2 C18 2.053(5) . ?
Fe2 C14 2.045(6) . ?
Fe2 C19 2.058(7) . ?
Fe2 C22 2.043(6) . ?
Fe2 C17 2.059(6) . ?
Fe2 C15 2.055(7) . ?
Fe2 C21 2.046(6) . ?
Fe2 C20 2.056(7) . ?
Fe2 C16 2.054(7) . ?
O10 C30 1.438(8) . ?
O2 C11 1.260(5) . ?
O7 C24 1.275(5) . ?
O1 C11 1.271(5) . ?
O3 C12 1.256(5) . ?
O4 C12 1.274(5) . ?
O5 C23 1.257(6) . ?
O8 C24 1.262(5) . ?
O6 C23 1.259(6) . ?
C1 C11 1.481(5) . ?
C1 C2 1.432(6) . ?
C1 C5 1.429(6) . ?
C12 C6 1.484(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.417(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.427(6) . ?
C4 C3 1.433(6) . ?
C5 H5 0.9500 . ?
C24 C18 1.476(6) . ?
C3 H3 0.9500 . ?
C6 C7 1.432(6) . ?
C6 C10 1.434(6) . ?
C23 C13 1.479(6) . ?
N2 C25 1.479(15) . ?
N2 C28 1.486(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.430(7) . ?
C13 C14 1.442(7) . ?
C13 C17 1.425(8) . ?
C18 C19 1.450(7) . ?
C18 C22 1.424(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.426(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.422(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 N1 1.449(8) . ?
C27 C28 1.543(9) . ?
C27 C28A 1.516(11) . ?
C27 N1A 1.521(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.416(8) . ?
C9 H9 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.426(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.43(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.437(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.426(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.431(10) . ?
C20 H20 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 N1 1.395(13) . ?
N1 C26 1.438(10) . ?
C16 H16 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A N2A 1.484(16) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A N1A 1.442(15) . ?
C26A C25A 1.514(19) . ?
N1A C29A 1.544(19) . ?
N2A C25A 1.459(16) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
In2 In1 In2 61.615(11) 2_655 . ?
In2 In1 In2 61.615(11) 3_665 2_655 ?
In2 In1 In2 61.614(11) 3_665 . ?
O9 In1 In2 39.60(7) 3_665 3_665 ?
O9 In1 In2 41.31(7) 2_655 . ?
O9 In1 In2 84.02(8) 2_655 3_665 ?
O9 In1 In2 41.31(7) 3_665 2_655 ?
O9 In1 In2 41.31(7) . 3_665 ?
O9 In1 In2 39.60(7) . . ?
O9 In1 In2 84.03(8) 3_665 . ?
O9 In1 In2 39.60(7) 2_655 2_655 ?
O9 In1 In2 84.03(8) . 2_655 ?
O9 In1 O9 79.78(11) 3_665 2_655 ?
O9 In1 O9 79.79(11) . 2_655 ?
O9 In1 O9 79.79(11) . 3_665 ?
O2 In1 In2 90.84(8) . 3_665 ?
O2 In1 In2 90.85(8) 2_655 . ?
O2 In1 In2 90.84(8) 3_665 2_655 ?
O2 In1 In2 144.25(8) 3_665 . ?
O2 In1 In2 144.24(8) . 2_655 ?
O2 In1 In2 127.09(8) 2_655 2_655 ?
O2 In1 In2 144.25(8) 2_655 3_665 ?
O2 In1 In2 127.08(8) . . ?
O2 In1 In2 127.09(8) 3_665 3_665 ?
O2 In1 O9 102.93(11) . 3_665 ?
O2 In1 O9 168.19(11) 3_665 . ?
O2 In1 O9 102.93(11) 2_655 . ?
O2 In1 O9 168.19(11) 2_655 3_665 ?
O2 In1 O9 102.94(11) 3_665 2_655 ?
O2 In1 O9 89.33(11) . . ?
O2 In1 O9 168.19(11) . 2_655 ?
O2 In1 O9 89.33(11) 3_665 3_665 ?
O2 In1 O9 89.34(10) 2_655 2_655 ?
O2 In1 O2 88.65(11) . 3_665 ?
O2 In1 O2 88.65(11) 3_665 2_655 ?
O2 In1 O2 88.65(11) . 2_655 ?
In1 In2 In2 59.193(5) . 3_665 ?
In1 In2 In2 59.192(6) . 2_655 ?
In2 In2 In2 60.0 3_665 2_655 ?
O9 In2 In1 41.64(7) 2_655 . ?
O9 In2 In1 41.40(7) . . ?
O9 In2 In2 83.19(8) . 2_655 ?
O9 In2 In2 39.29(8) . 3_665 ?
O9 In2 In2 82.29(7) 2_655 3_665 ?
O9 In2 In2 37.91(7) 2_655 2_655 ?
O9 In2 O9 81.86(15) . 2_655 ?
O9 In2 O10 79.17(11) 2_655 . ?
O9 In2 O10 80.54(11) . . ?
O9 In2 O7 97.29(11) . 3_665 ?
O9 In2 O4 94.28(11) . 2_655 ?
O10 In2 In1 84.19(10) . . ?
O10 In2 In2 41.70(7) . 2_655 ?
O10 In2 In2 41.71(7) . 3_665 ?
O7 In2 In1 138.47(8) 3_665 . ?
O7 In2 In2 86.66(8) 3_665 3_665 ?
O7 In2 In2 125.55(8) 3_665 2_655 ?
O7 In2 O9 163.46(11) 3_665 2_655 ?
O7 In2 O10 84.39(11) 3_665 . ?
O4 In2 In1 89.27(8) 2_655 . ?
O4 In2 In2 134.05(9) 2_655 2_655 ?
O4 In2 In2 133.48(8) 2_655 3_665 ?
O4 In2 O9 96.20(11) 2_655 2_655 ?
O4 In2 O10 173.45(13) 2_655 . ?
O4 In2 O7 100.33(12) 2_655 3_665 ?
O5 In2 In1 135.09(10) . . ?
O5 In2 In2 92.31(9) . 2_655 ?
O5 In2 In2 138.17(9) . 3_665 ?
O5 In2 O9 94.16(12) . 2_655 ?
O5 In2 O9 175.45(12) . . ?
O5 In2 O10 96.57(12) . . ?
O5 In2 O7 85.87(13) . 3_665 ?
O5 In2 O4 88.34(12) . 2_655 ?
O9 In3 O1 92.93(11) . . ?
O9 In3 O3 94.48(11) . 2_655 ?
O9 In3 O8 98.04(11) . 3_665 ?
O9 In3 O6 95.70(11) . 3_665 ?
O9 In3 N2 169.6(4) . . ?
O9 In3 N2A 177.7(5) . . ?
O1 In3 O3 92.40(12) . 2_655 ?
O1 In3 O8 169.02(12) . 3_665 ?
O1 In3 O6 96.58(12) . 3_665 ?
O1 In3 N2 77.9(3) . . ?
O1 In3 N2A 88.5(4) . . ?
O3 In3 O8 87.02(12) 2_655 3_665 ?
O3 In3 O6 166.05(12) 2_655 3_665 ?
O3 In3 N2 81.1(3) 2_655 . ?
O3 In3 N2A 87.2(3) 2_655 . ?
O8 In3 O6 82.14(12) 3_665 3_665 ?
O8 In3 N2 91.1(3) 3_665 . ?
O8 In3 N2A 80.5(4) 3_665 . ?
O6 In3 N2 90.3(3) 3_665 . ?
O6 In3 N2A 82.4(4) 3_665 . ?
C1 Fe1 C2 41.20(16) . . ?
C1 Fe1 C4 68.46(17) . . ?
C1 Fe1 C5 41.01(16) . . ?
C1 Fe1 C3 68.55(16) . . ?
C1 Fe1 C6 108.67(16) . . ?
C1 Fe1 C7 133.04(18) . . ?
C1 Fe1 C10 113.88(18) . . ?
C1 Fe1 C8 173.1(2) . . ?
C1 Fe1 C9 145.4(2) . . ?
C2 Fe1 C4 68.35(18) . . ?
C2 Fe1 C5 69.02(17) . . ?
C2 Fe1 C3 40.41(16) . . ?
C2 Fe1 C7 173.03(17) . . ?
C2 Fe1 C10 108.36(19) . . ?
C2 Fe1 C8 145.20(19) . . ?
C2 Fe1 C9 114.3(2) . . ?
C5 Fe1 C4 40.57(17) . . ?
C5 Fe1 C3 68.54(18) . . ?
C5 Fe1 C10 145.58(17) . . ?
C5 Fe1 C8 133.5(2) . . ?
C5 Fe1 C9 173.0(2) . . ?
C3 Fe1 C4 40.60(18) . . ?
C3 Fe1 C9 109.62(19) . . ?
C6 Fe1 C2 132.97(17) . . ?
C6 Fe1 C4 145.93(19) . . ?
C6 Fe1 C5 114.40(17) . . ?
C6 Fe1 C3 172.38(18) . . ?
C6 Fe1 C7 41.11(18) . . ?
C6 Fe1 C10 41.13(18) . . ?
C6 Fe1 C8 68.61(18) . . ?
C6 Fe1 C9 68.34(18) . . ?
C7 Fe1 C4 114.8(2) . . ?
C7 Fe1 C5 108.9(2) . . ?
C7 Fe1 C3 145.83(18) . . ?
C7 Fe1 C10 69.3(2) . . ?
C7 Fe1 C8 40.85(19) . . ?
C7 Fe1 C9 68.5(2) . . ?
C10 Fe1 C4 172.51(18) . . ?
C10 Fe1 C3 132.67(19) . . ?
C10 Fe1 C8 68.6(2) . . ?
C10 Fe1 C9 40.55(19) . . ?
C8 Fe1 C4 110.0(2) . . ?
C8 Fe1 C3 114.97(19) . . ?
C8 Fe1 C9 40.4(2) . . ?
C9 Fe1 C4 133.8(2) . . ?
C13 Fe2 C18 108.30(18) . . ?
C13 Fe2 C14 41.4(2) . . ?
C13 Fe2 C19 122.2(2) . . ?
C13 Fe2 C22 124.6(2) . . ?
C13 Fe2 C17 40.7(2) . . ?
C13 Fe2 C15 68.5(2) . . ?
C13 Fe2 C21 161.1(3) . . ?
C13 Fe2 C20 157.1(3) . . ?
C13 Fe2 C16 68.7(2) . . ?
C18 Fe2 C19 41.3(2) . . ?
C18 Fe2 C17 124.6(2) . . ?
C18 Fe2 C15 157.5(2) . . ?
C18 Fe2 C20 68.4(2) . . ?
C18 Fe2 C16 160.9(2) . . ?
C14 Fe2 C18 122.6(2) . . ?
C14 Fe2 C19 158.9(2) . . ?
C14 Fe2 C17 68.9(3) . . ?
C14 Fe2 C15 40.2(2) . . ?
C14 Fe2 C21 123.4(2) . . ?
C14 Fe2 C20 159.7(2) . . ?
C14 Fe2 C16 68.4(3) . . ?
C19 Fe2 C17 107.3(3) . . ?
C22 Fe2 C18 40.68(19) . . ?
C22 Fe2 C14 107.6(2) . . ?
C22 Fe2 C19 69.0(3) . . ?
C22 Fe2 C17 161.3(2) . . ?
C22 Fe2 C15 121.4(2) . . ?
C22 Fe2 C21 40.8(2) . . ?
C22 Fe2 C20 68.7(3) . . ?
C22 Fe2 C16 156.5(2) . . ?
C15 Fe2 C19 159.5(2) . . ?
C15 Fe2 C17 68.5(2) . . ?
C15 Fe2 C20 123.4(3) . . ?
C21 Fe2 C18 68.5(2) . . ?
C21 Fe2 C19 68.6(3) . . ?
C21 Fe2 C17 156.5(3) . . ?
C21 Fe2 C15 106.9(2) . . ?
C21 Fe2 C20 40.8(3) . . ?
C21 Fe2 C16 120.6(3) . . ?
C20 Fe2 C19 40.3(2) . . ?
C20 Fe2 C17 121.1(3) . . ?
C16 Fe2 C19 123.2(3) . . ?
C16 Fe2 C17 40.9(2) . . ?
C16 Fe2 C15 40.6(3) . . ?
C16 Fe2 C20 106.6(3) . . ?
In2 O9 In1 97.04(11) 3_665 . ?
In2 O9 In1 99.00(11) . . ?
In2 O9 In2 102.79(12) . 3_665 ?
In3 O9 In1 124.38(13) . . ?
In3 O9 In2 119.34(13) . 3_665 ?
In3 O9 In2 110.63(12) . . ?
In2 O10 In2 96.59(14) 2_655 . ?
In2 O10 In2 96.59(14) 3_665 2_655 ?
In2 O10 In2 96.59(14) 3_665 . ?
C30 O10 In2 120.45(10) . . ?
C30 O10 In2 120.45(10) . 2_655 ?
C30 O10 In2 120.45(10) . 3_665 ?
C11 O2 In1 135.1(3) . . ?
C24 O7 In2 124.1(3) . 2_655 ?
C11 O1 In3 137.0(3) . . ?
C12 O3 In3 128.9(3) . 3_665 ?
C12 O4 In2 134.5(3) . 3_665 ?
C23 O5 In2 127.5(3) . . ?
C24 O8 In3 130.1(3) . 2_655 ?
C23 O6 In3 125.4(3) . 2_655 ?
C11 C1 Fe1 121.9(3) . . ?
C2 C1 Fe1 69.7(2) . . ?
C2 C1 C11 125.8(4) . . ?
C5 C1 Fe1 70.2(2) . . ?
C5 C1 C11 125.9(4) . . ?
C5 C1 C2 108.1(4) . . ?
O2 C11 O1 127.1(4) . . ?
O2 C11 C1 117.6(4) . . ?
O1 C11 C1 115.3(4) . . ?
O3 C12 O4 126.7(4) . . ?
O3 C12 C6 117.1(4) . . ?
O4 C12 C6 116.1(4) . . ?
Fe1 C2 H2 125.8 . . ?
C1 C2 Fe1 69.1(2) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 Fe1 70.8(2) . . ?
C3 C2 C1 108.1(4) . . ?
C3 C2 H2 125.9 . . ?
Fe1 C4 H4 127.0 . . ?
C5 C4 Fe1 69.1(2) . . ?
C5 C4 H4 125.9 . . ?
C5 C4 C3 108.2(4) . . ?
C3 C4 Fe1 69.6(3) . . ?
C3 C4 H4 125.9 . . ?
Fe1 C5 H5 126.2 . . ?
C1 C5 Fe1 68.8(2) . . ?
C1 C5 H5 126.2 . . ?
C4 C5 Fe1 70.4(3) . . ?
C4 C5 C1 107.6(4) . . ?
C4 C5 H5 126.2 . . ?
O7 C24 C18 117.8(4) . . ?
O8 C24 O7 124.1(4) . . ?
O8 C24 C18 118.1(4) . . ?
Fe1 C3 H3 126.9 . . ?
C2 C3 Fe1 68.8(2) . . ?
C2 C3 C4 108.0(4) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 69.8(3) . . ?
C4 C3 H3 126.0 . . ?
C12 C6 Fe1 124.7(3) . . ?
C7 C6 Fe1 69.8(3) . . ?
C7 C6 C12 124.7(4) . . ?
C7 C6 C10 108.6(4) . . ?
C10 C6 Fe1 70.0(3) . . ?
C10 C6 C12 126.7(4) . . ?
O5 C23 O6 126.7(4) . . ?
O5 C23 C13 114.6(4) . . ?
O6 C23 C13 118.7(4) . . ?
C25 N2 In3 121.3(9) . . ?
C25 N2 C28 110.1(8) . . ?
C28 N2 In3 117.1(6) . . ?
Fe1 C7 H7 126.2 . . ?
C6 C7 Fe1 69.0(3) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 Fe1 69.9(3) . . ?
C8 C7 C6 107.2(4) . . ?
C8 C7 H7 126.4 . . ?
C23 C13 Fe2 120.2(4) . . ?
C14 C13 Fe2 69.6(3) . . ?
C14 C13 C23 126.7(5) . . ?
C17 C13 Fe2 70.5(4) . . ?
C17 C13 C23 124.9(5) . . ?
C17 C13 C14 108.1(4) . . ?
C24 C18 Fe2 125.0(3) . . ?
C19 C18 Fe2 69.5(4) . . ?
C19 C18 C24 127.4(4) . . ?
C22 C18 Fe2 69.2(3) . . ?
C22 C18 C24 124.7(5) . . ?
C22 C18 C19 107.9(4) . . ?
Fe1 C10 H10 125.9 . . ?
C6 C10 Fe1 68.9(3) . . ?
C6 C10 H10 126.4 . . ?
C9 C10 Fe1 70.4(3) . . ?
C9 C10 C6 107.3(4) . . ?
C9 C10 H10 126.4 . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Fe1 C8 H8 126.3 . . ?
C7 C8 Fe1 69.3(3) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 Fe1 70.3(3) . . ?
C9 C8 C7 108.4(4) . . ?
C9 C8 H8 125.8 . . ?
Fe2 C14 H14 126.2 . . ?
C13 C14 Fe2 69.0(3) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 Fe2 70.3(4) . . ?
C15 C14 C13 107.8(5) . . ?
C15 C14 H14 126.1 . . ?
H27A C27 H27B 108.1 . . ?
H27C C27 H27D 108.6 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 C28 110.8(5) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28A C27 H27C 110.3 . . ?
C28A C27 H27D 110.3 . . ?
C28A C27 N1A 107.0(7) . . ?
N1A C27 H27C 110.3 . . ?
N1A C27 H27D 110.3 . . ?
Fe2 C19 H19 126.4 . . ?
C18 C19 Fe2 69.2(3) . . ?
C18 C19 H19 126.3 . . ?
C20 C19 Fe2 69.8(4) . . ?
C20 C19 C18 107.5(5) . . ?
C20 C19 H19 126.3 . . ?
Fe1 C9 H9 127.4 . . ?
C10 C9 Fe1 69.1(3) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 Fe1 69.3(3) . . ?
C8 C9 C10 108.5(4) . . ?
C8 C9 H9 125.7 . . ?
Fe2 C22 H22 125.9 . . ?
C18 C22 Fe2 70.1(3) . . ?
C18 C22 H22 126.0 . . ?
C18 C22 C21 108.1(5) . . ?
C21 C22 Fe2 69.7(4) . . ?
C21 C22 H22 126.0 . . ?
N2 C25 H25A 108.4 . . ?
N2 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 N2 115.4(14) . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
Fe2 C17 H17 127.2 . . ?
C13 C17 Fe2 68.8(3) . . ?
C13 C17 H17 126.3 . . ?
C13 C17 C16 107.4(5) . . ?
C16 C17 Fe2 69.3(4) . . ?
C16 C17 H17 126.3 . . ?
Fe2 C15 H15 126.8 . . ?
C14 C15 Fe2 69.5(3) . . ?
C14 C15 H15 125.7 . . ?
C14 C15 C16 108.6(5) . . ?
C16 C15 Fe2 69.6(4) . . ?
C16 C15 H15 125.7 . . ?
Fe2 C21 H21 126.1 . . ?
C22 C21 Fe2 69.5(3) . . ?
C22 C21 H21 126.0 . . ?
C22 C21 C20 108.0(5) . . ?
C20 C21 Fe2 70.0(4) . . ?
C20 C21 H21 126.0 . . ?
Fe2 C20 H20 126.7 . . ?
C19 C20 Fe2 70.0(4) . . ?
C19 C20 C21 108.6(5) . . ?
C19 C20 H20 125.7 . . ?
C21 C20 Fe2 69.2(4) . . ?
C21 C20 H20 125.7 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
C29 N1 C27 117.6(10) . . ?
C29 N1 C26 107.2(8) . . ?
C26 N1 C27 106.5(7) . . ?
Fe2 C16 H16 126.1 . . ?
C17 C16 Fe2 69.8(4) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 Fe2 69.8(4) . . ?
C15 C16 C17 108.0(5) . . ?
C15 C16 H16 126.0 . . ?
N2 C28 C27 109.4(6) . . ?
N2 C28 H28A 109.8 . . ?
N2 C28 H28B 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C25 C26 N1 115.0(9) . . ?
C25 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
N1 C26 H26A 108.5 . . ?
N1 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C27 C28A H28C 108.8 . . ?
C27 C28A H28D 108.8 . . ?
H28C C28A H28D 107.7 . . ?
N2A C28A C27 113.7(8) . . ?
N2A C28A H28C 108.8 . . ?
N2A C28A H28D 108.8 . . ?
H26C C26A H26D 107.3 . . ?
N1A C26A H26C 108.1 . . ?
N1A C26A H26D 108.1 . . ?
N1A C26A C25A 116.6(12) . . ?
C25A C26A H26C 108.1 . . ?
C25A C26A H26D 108.1 . . ?
C27 N1A C29A 99.6(9) . . ?
C26A N1A C27 109.9(8) . . ?
C26A N1A C29A 123.8(13) . . ?
C28A N2A In3 114.7(8) . . ?
C25A N2A In3 115.7(8) . . ?
C25A N2A C28A 113.7(13) . . ?
N1A C29A H29D 109.5 . . ?
N1A C29A H29E 109.5 . . ?
N1A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C26A C25A H25C 108.7 . . ?
C26A C25A H25D 108.7 . . ?
N2A C25A C26A 114.1(11) . . ?
N2A C25A H25C 108.7 . . ?
N2A C25A H25D 108.7 . . ?
H25C C25A H25D 107.6 . . ?

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
In1 O2 C11 O1 -2.6(7) . . . . ?
In1 O2 C11 C1 177.8(3) . . . . ?
In2 O7 C24 O8 -4.7(6) 2_655 . . . ?
In2 O7 C24 C18 176.3(3) 2_655 . . . ?
In2 O4 C12 O3 6.5(7) 3_665 . . . ?
In2 O4 C12 C6 -176.0(3) 3_665 . . . ?
In2 O5 C23 O6 -9.4(7) . . . . ?
In2 O5 C23 C13 171.4(3) . . . . ?
In3 O1 C11 O2 -17.6(7) . . . . ?
In3 O1 C11 C1 162.1(3) . . . . ?
In3 O3 C12 O4 11.0(6) 3_665 . . . ?
In3 O3 C12 C6 -166.5(3) 3_665 . . . ?
In3 O8 C24 O7 48.6(6) 2_655 . . . ?
In3 O8 C24 C18 -132.5(4) 2_655 . . . ?
In3 O6 C23 O5 -48.6(6) 2_655 . . . ?
In3 O6 C23 C13 130.6(4) 2_655 . . . ?
In3 N2 C25 C26 -171.5(11) . . . . ?
In3 N2 C28 C27 166.2(6) . . . . ?
In3 N2A C25A C26A -174.5(13) . . . . ?
Fe1 C1 C11 O2 89.2(4) . . . . ?
Fe1 C1 C11 O1 -90.5(4) . . . . ?
Fe1 C1 C2 C3 -60.3(3) . . . . ?
Fe1 C1 C5 C4 59.9(3) . . . . ?
Fe1 C2 C3 C4 -59.0(3) . . . . ?
Fe1 C4 C5 C1 -59.0(3) . . . . ?
Fe1 C4 C3 C2 58.4(3) . . . . ?
Fe1 C6 C7 C8 -59.7(3) . . . . ?
Fe1 C6 C10 C9 60.2(3) . . . . ?
Fe1 C7 C8 C9 -59.6(3) . . . . ?
Fe1 C10 C9 C8 58.2(3) . . . . ?
Fe1 C8 C9 C10 -58.1(3) . . . . ?
Fe2 C13 C14 C15 -59.8(4) . . . . ?
Fe2 C13 C17 C16 58.8(5) . . . . ?
Fe2 C18 C19 C20 -59.5(5) . . . . ?
Fe2 C18 C22 C21 59.6(4) . . . . ?
Fe2 C14 C15 C16 -58.8(5) . . . . ?
Fe2 C19 C20 C21 -58.6(5) . . . . ?
Fe2 C22 C21 C20 59.6(5) . . . . ?
Fe2 C17 C16 C15 59.5(5) . . . . ?
Fe2 C15 C16 C17 -59.5(5) . . . . ?
Fe2 C21 C20 C19 59.1(6) . . . . ?
O7 C24 C18 Fe2 -109.0(4) . . . . ?
O7 C24 C18 C19 -19.1(8) . . . . ?
O7 C24 C18 C22 163.3(5) . . . . ?
O3 C12 C6 Fe1 -81.6(5) . . . . ?
O3 C12 C6 C7 6.7(6) . . . . ?
O3 C12 C6 C10 -171.4(4) . . . . ?
O4 C12 C6 Fe1 100.6(4) . . . . ?
O4 C12 C6 C7 -171.1(4) . . . . ?
O4 C12 C6 C10 10.8(6) . . . . ?
O5 C23 C13 Fe2 83.8(5) . . . . ?
O5 C23 C13 C14 169.9(5) . . . . ?
O5 C23 C13 C17 -2.5(8) . . . . ?
O8 C24 C18 Fe2 72.0(5) . . . . ?
O8 C24 C18 C19 161.9(6) . . . . ?
O8 C24 C18 C22 -15.7(7) . . . . ?
O6 C23 C13 Fe2 -95.5(5) . . . . ?
O6 C23 C13 C14 -9.4(8) . . . . ?
O6 C23 C13 C17 178.2(5) . . . . ?
C1 C2 C3 Fe1 59.3(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C11 C1 C2 Fe1 -115.3(4) . . . . ?
C11 C1 C2 C3 -175.6(4) . . . . ?
C11 C1 C5 Fe1 115.6(4) . . . . ?
C11 C1 C5 C4 175.5(4) . . . . ?
C12 C6 C7 Fe1 -118.9(4) . . . . ?
C12 C6 C7 C8 -178.7(4) . . . . ?
C12 C6 C10 Fe1 119.0(4) . . . . ?
C12 C6 C10 C9 179.2(4) . . . . ?
C2 C1 C11 O2 176.0(4) . . . . ?
C2 C1 C11 O1 -3.7(6) . . . . ?
C2 C1 C5 Fe1 -59.6(3) . . . . ?
C2 C1 C5 C4 0.3(5) . . . . ?
C5 C1 C11 O2 1.7(6) . . . . ?
C5 C1 C11 O1 -178.0(4) . . . . ?
C5 C1 C2 Fe1 59.9(3) . . . . ?
C5 C1 C2 C3 -0.4(5) . . . . ?
C5 C4 C3 Fe1 -58.4(3) . . . . ?
C5 C4 C3 C2 0.0(5) . . . . ?
C24 C18 C19 Fe2 -119.1(5) . . . . ?
C24 C18 C19 C20 -178.6(6) . . . . ?
C24 C18 C22 Fe2 119.0(5) . . . . ?
C24 C18 C22 C21 178.5(5) . . . . ?
C3 C4 C5 Fe1 58.8(3) . . . . ?
C3 C4 C5 C1 -0.2(5) . . . . ?
C6 C7 C8 Fe1 59.2(3) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C6 C10 C9 Fe1 -59.3(3) . . . . ?
C6 C10 C9 C8 -1.0(5) . . . . ?
C23 C13 C14 Fe2 -113.1(5) . . . . ?
C23 C13 C14 C15 -173.0(5) . . . . ?
C23 C13 C17 Fe2 113.8(5) . . . . ?
C23 C13 C17 C16 172.6(6) . . . . ?
N2 C25 C26 N1 -52(2) . . . . ?
C7 C6 C10 Fe1 -59.4(3) . . . . ?
C7 C6 C10 C9 0.8(5) . . . . ?
C7 C8 C9 Fe1 58.9(3) . . . . ?
C7 C8 C9 C10 0.9(6) . . . . ?
C13 C14 C15 Fe2 59.0(4) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C13 C17 C16 Fe2 -58.4(5) . . . . ?
C13 C17 C16 C15 1.1(8) . . . . ?
C18 C19 C20 Fe2 59.1(5) . . . . ?
C18 C19 C20 C21 0.5(9) . . . . ?
C18 C22 C21 Fe2 -59.8(4) . . . . ?
C18 C22 C21 C20 -0.2(8) . . . . ?
C10 C6 C7 Fe1 59.5(3) . . . . ?
C10 C6 C7 C8 -0.3(5) . . . . ?
C14 C13 C17 Fe2 -59.7(4) . . . . ?
C14 C13 C17 C16 -1.0(8) . . . . ?
C14 C15 C16 Fe2 58.7(5) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
C27 N1 C26 C25 57.9(14) . . . . ?
C27 C28A N2A In3 -173.7(7) . . . . ?
C27 C28A N2A C25A 49.9(16) . . . . ?
C19 C18 C22 Fe2 -59.0(4) . . . . ?
C19 C18 C22 C21 0.5(7) . . . . ?
C22 C18 C19 Fe2 58.8(4) . . . . ?
C22 C18 C19 C20 -0.7(8) . . . . ?
C22 C21 C20 Fe2 -59.3(5) . . . . ?
C22 C21 C20 C19 -0.2(9) . . . . ?
C25 N2 C28 C27 -49.9(16) . . . . ?
C17 C13 C14 Fe2 60.3(4) . . . . ?
C17 C13 C14 C15 0.5(7) . . . . ?
C29 N1 C26 C25 -175.5(14) . . . . ?
N1 C27 C28 N2 61.3(9) . . . . ?
C28 N2 C25 C26 46(2) . . . . ?
C28 C27 N1 C29 177.5(8) . . . . ?
C28 C27 N1 C26 -62.4(8) . . . . ?
C28A C27 N1A C26A 59.6(10) . . . . ?
C28A C27 N1A C29A -169.0(11) . . . . ?
C28A N2A C25A C26A -39(2) . . . . ?
N1A C27 C28A N2A -59.4(11) . . . . ?
N1A C26A C25A N2A 42(2) . . . . ?
C25A C26A N1A C27 -53.1(15) . . . . ?
C25A C26A N1A C29A -170.2(13) . . . . ?

_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 1435.8 252.6 ?
2 0.000 0.000 0.500 34.6 0.0 ?
3 -0.333 0.333 0.333 1435.8 252.6 ?
4 0.333 0.667 0.667 1435.8 252.6 ?
5 0.333 0.667 0.167 34.6 0.0 ?
6 0.667 0.333 0.833 34.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.589
_oxdiff_exptl_absorpt_empirical_full_min 0.565
####################################################################### 
# 
# 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_hy_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2281563'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT305_hy                  
;
PROBLEM: Isolated Hydrogen Atom   (Outside Bond Range ??)        H2A Check
RESPONSE: O atom represents disordered solvent
;
# Added during the CSD deposition process: Friday 14 July 2023 02:32 AM
# end Validation Reply Form

_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H96 Fe6 In13 N6 O46'
_chemical_formula_sum            'C92 H96 Fe6 In13 N6 O46'
_chemical_formula_weight         3849.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In Fe C N O H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1337 3.9104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.37206(19)
_cell_length_b                   15.00755(12)
_cell_length_c                   31.8968(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.0511(7)
_cell_angle_gamma                90
_cell_volume                     13070.05(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33620
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      60.9610
_cell_measurement_theta_min      2.4020
_shelx_estimated_absorpt_T_max   0.299
_shelx_estimated_absorpt_T_min   0.143
_exptl_absorpt_coefficient_mu    15.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7404
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            49091
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.176
_diffrn_reflns_theta_min         2.415
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00 141.00   0.50    0.27    --   74.47  77.00 150.00  180
  2  ω    108.00 146.00   0.50    0.27    --   74.47  77.00  90.00   76
  3  ω     52.00  90.00   0.50    0.27    --   74.47  77.00  90.00   76
  4  ω     65.00 146.00   0.50    0.27    --   74.47  45.00  55.00  162
  5  ω     80.00 132.00   0.50    0.27    --   74.47 125.00 -60.00  104
  6  ω     19.00  75.00   0.50    0.27    --   74.47 -45.00 -94.00  112
  7  ω     14.00  67.00   0.50    0.27    --   74.47 -38.00  60.00  106
  8  ω     44.00  69.00   0.50    0.06    --   -0.31  45.00  55.00   50
  9  ω    -51.00 -25.00   0.50    0.27    --  -75.09  45.00  55.00   52
 10  ω    -12.00  38.00   0.50    0.06    --   -0.31  45.00  55.00  100
 11  ω    -61.00  -1.00   0.50    0.27    --  -75.09  38.00-120.00  120
 12  ω    -10.00  16.00   0.50    0.06    --   -0.31  38.00-180.00   52
 13  ω    -70.00  -3.00   0.50    0.06    --   -0.31 -45.00 -94.00  134
 14  ω   -144.00 -91.00   0.50    0.27    --  -75.09-125.00   0.00  106
 15  ω   -114.00 -83.00   0.50    0.27    --  -75.09 -45.00 -94.00   62
 16  ω   -146.00 -98.00   0.50    0.27    --  -75.09 -99.00-150.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0415007000
_diffrn_orient_matrix_UB_12      -0.0469861000
_diffrn_orient_matrix_UB_13      -0.0008771000
_diffrn_orient_matrix_UB_21      0.0013732000
_diffrn_orient_matrix_UB_22      0.0174299000
_diffrn_orient_matrix_UB_23      -0.0410699000
_diffrn_orient_matrix_UB_31      0.0260945000
_diffrn_orient_matrix_UB_32      0.0738576000
_diffrn_orient_matrix_UB_33      0.0091571000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13203
_reflns_number_total             14802
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         3.063
_refine_diff_density_min         -3.605
_refine_diff_density_rms         0.321
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         14802
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      3.577
_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)+(0.1435P)²+20.7721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1872
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H2B-O2
 0.87 with sigma of 0.002
 H2A-H2B
 1.87 with sigma of 0.002
 O2-H2B
 0.87 with sigma of 0.002
 H2A-O2
 0.87 with sigma of 0.002
3.a Rotating group:
 O2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C3(H3), C5(H5), C8(H8), C10(H10), C12(H12), C14(H14), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C28(H28), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C46(H46)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
In1 In 0.74768(2) 0.01668(3) 0.69542(2) 0.01777(11) Uani 1 1 d . . . . .
In2 In 0.750000 0.250000 0.750000 0.01445(13) Uani 1 2 d S . P . .
In3 In 0.66998(2) 0.20594(3) 0.64529(2) 0.01806(11) Uani 1 1 d . . . . .
In4 In 0.68290(2) 0.41555(2) 0.70571(2) 0.01530(11) Uani 1 1 d . . . . .
In5 In 0.65150(2) 0.32215(3) 0.79501(2) 0.01562(11) Uani 1 1 d . . . . .
In6 In 0.78177(2) 0.34344(3) 0.66133(2) 0.01565(11) Uani 1 1 d . . . . .
In7 In 0.63280(2) 0.10053(3) 0.74818(2) 0.01780(11) Uani 1 1 d . . . . .
Fe1 Fe 0.63305(3) 0.41464(6) 0.52591(3) 0.0188(2) Uani 1 1 d . . . . .
Fe2 Fe 0.52166(3) 0.05591(6) 0.86506(3) 0.01778(19) Uani 1 1 d . . . . .
Fe3 Fe 0.61695(4) 0.70441(6) 0.80456(3) 0.0269(2) Uani 1 1 d . . . . .
O1 O 0.72470(15) 0.1084(3) 0.64961(14) 0.0203(9) Uani 1 1 d . . . . .
O23 O 0.70682(16) 0.2523(3) 0.59079(14) 0.0235(9) Uani 1 1 d . . . . .
O3 O 0.81579(14) 0.3035(3) 0.72209(12) 0.0150(8) Uani 1 1 d . . . . .
O4 O 0.78443(14) 0.1230(3) 0.73210(12) 0.0144(8) Uani 1 1 d . . . . .
O5 O 0.74751(16) 0.3808(3) 0.60144(15) 0.0245(9) Uani 1 1 d . . . . .
O6 O 0.80740(15) 0.2114(3) 0.64659(13) 0.0180(8) Uani 1 1 d . . . . .
O7 O 0.75123(14) 0.4654(3) 0.68497(13) 0.0171(8) Uani 1 1 d . . . . .
O8 O 0.71587(14) 0.2909(3) 0.68779(13) 0.0163(8) Uani 1 1 d . . . . .
O9 O 0.62560(15) 0.1787(3) 0.69488(14) 0.0231(9) Uani 1 1 d . . . . .
O10 O 0.62163(14) 0.3483(3) 0.73183(13) 0.0176(8) Uani 1 1 d . . . . .
O11 O 0.69086(15) 0.0168(3) 0.73623(14) 0.0193(8) Uani 1 1 d . . . . .
O12 O 0.61760(15) 0.3113(3) 0.63043(14) 0.0209(9) Uani 1 1 d . . . . .
O13 O 0.65493(15) 0.0976(3) 0.86499(14) 0.0193(8) Uani 1 1 d . . . . .
O14 O 0.64669(15) 0.4494(3) 0.64479(14) 0.0226(9) Uani 1 1 d . . . . .
O15 O 0.58885(15) 0.2638(3) 0.82198(14) 0.0215(9) Uani 1 1 d . . . . .
O16 O 0.63165(15) 0.0246(3) 0.80588(14) 0.0215(9) Uani 1 1 d . . . . .
O17 O 0.61809(16) 0.4454(3) 0.81176(14) 0.0229(9) Uani 1 1 d . . . . .
O18 O 0.65259(15) 0.5428(3) 0.72210(13) 0.0191(8) Uani 1 1 d . . . . .
O19 O 0.68778(16) 0.5070(3) 0.83983(15) 0.0244(9) Uani 1 1 d . . . . .
O20 O 0.56846(15) 0.1663(3) 0.77110(14) 0.0220(9) Uani 1 1 d . . . . .
O21 O 0.72114(16) 0.5811(3) 0.76087(16) 0.0253(9) Uani 1 1 d . . . . .
O22 O 0.57912(18) 0.0071(3) 0.72034(16) 0.0299(10) Uani 1 1 d . . . . .
N1 N 0.7133(2) -0.0970(4) 0.6602(2) 0.0309(13) Uani 1 1 d . . . . .
O2 O 0.62321(18) 0.1196(4) 0.60007(19) 0.0382(12) Uani 1 1 d D . . . .
H2A H 0.575679 0.108806 0.594676 0.057 Uiso 1 1 d DR U . . .
H2B H 0.634563 0.063419 0.570847 0.057 Uiso 1 1 d DR U . . .
N3 N 0.5545(3) -0.0736(5) 0.6630(3) 0.054(2) Uani 1 1 d . . . . .
N4 N 0.6900(5) -0.1989(7) 0.6146(4) 0.098(4) Uani 1 1 d . . . . .
H4 H 0.684385 -0.226628 0.590398 0.117 Uiso 1 1 calc R U . . .
C1 C 0.7119(4) -0.1194(7) 0.6201(3) 0.063(3) Uani 1 1 d . . . . .
C2 C 0.7196(2) 0.3286(4) 0.5797(2) 0.0221(12) Uani 1 1 d . . . . .
C3 C 0.7043(2) 0.4495(5) 0.5223(2) 0.0267(14) Uani 1 1 d . . . . .
H3 H 0.720106 0.498492 0.536331 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5997(2) 0.4242(4) 0.5806(2) 0.0216(12) Uani 1 1 d . . . . .
C5 C 0.5712(2) 0.3682(5) 0.5509(2) 0.0242(13) Uani 1 1 d . . . . .
H5 H 0.562735 0.307568 0.554959 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7007(2) 0.3617(4) 0.5380(2) 0.0224(12) Uani 1 1 d . . . . .
C7 C 0.6231(2) 0.3930(4) 0.6210(2) 0.0198(12) Uani 1 1 d . . . . .
C8 C 0.5585(2) 0.4204(5) 0.5151(2) 0.0287(15) Uani 1 1 d . . . . .
H8 H 0.539918 0.400655 0.490598 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5881(2) -0.0017(4) 0.86488(19) 0.0177(11) Uani 1 1 d . . . . .
C10 C 0.5174(2) -0.0798(4) 0.8737(2) 0.0228(13) Uani 1 1 d . . . . .
H10 H 0.489333 -0.116453 0.868684 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6274(2) 0.0433(4) 0.8440(2) 0.0211(12) Uani 1 1 d . . . . .
C12 C 0.5322(2) -0.0376(4) 0.9120(2) 0.0263(13) Uani 1 1 d . . . . .
H12 H 0.515502 -0.041101 0.937098 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6783(2) 0.5967(4) 0.7452(2) 0.0206(12) Uani 1 1 d . . . . .
C14 C 0.5518(2) -0.0583(4) 0.8440(2) 0.0196(12) Uani 1 1 d . . . . .
H14 H 0.550964 -0.077799 0.815647 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5223(2) 0.1692(4) 0.8301(2) 0.0228(13) Uani 1 1 d . . . . .
C16 C 0.5755(2) 0.0105(4) 0.9071(2) 0.0231(13) Uani 1 1 d . . . . .
H16 H 0.593164 0.044873 0.928089 0.028 Uiso 1 1 calc R U . . .
C17 C 0.5633(2) 0.2009(4) 0.8067(2) 0.0192(12) Uani 1 1 d . . . . .
C18 C 0.6040(2) 0.5102(4) 0.5625(2) 0.0224(12) Uani 1 1 d . . . . .
H18 H 0.620807 0.559806 0.575155 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5782(2) 0.5082(5) 0.5216(2) 0.0258(13) Uani 1 1 d . . . . .
H19 H 0.574886 0.556470 0.502356 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6798(2) 0.4506(5) 0.4817(2) 0.0305(15) Uani 1 1 d . . . . .
H20 H 0.676440 0.500824 0.463553 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6734(2) 0.3074(5) 0.5077(2) 0.0286(14) Uani 1 1 d . . . . .
H21 H 0.665141 0.246292 0.510291 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4843(2) 0.1108(4) 0.8142(2) 0.0240(13) Uani 1 1 d . . . . .
H22 H 0.480998 0.085620 0.786866 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6613(3) 0.3644(6) 0.4727(2) 0.0341(16) Uani 1 1 d . . . . .
H23 H 0.643632 0.347104 0.447293 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5140(2) 0.1914(4) 0.8727(2) 0.0253(13) Uani 1 1 d . . . . .
H24 H 0.533772 0.229003 0.890890 0.030 Uiso 1 1 calc R U . . .
C25 C 0.6424(2) 0.5089(4) 0.8296(2) 0.0230(13) Uani 1 1 d . . . . .
C26 C 0.4519(2) 0.0971(4) 0.8472(2) 0.0235(13) Uani 1 1 d . . . . .
H26 H 0.423238 0.061267 0.845411 0.028 Uiso 1 1 calc R U . . .
C27 C 0.6571(2) 0.6846(4) 0.7545(2) 0.0256(13) Uani 1 1 d . . . . .
C28 C 0.4702(2) 0.1461(4) 0.8827(2) 0.0268(14) Uani 1 1 d . . . . .
H28 H 0.455880 0.148565 0.908963 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6147(3) 0.5904(4) 0.8388(2) 0.0255(13) Uani 1 1 d . . . . .
C30 C 0.5721(2) 0.3810(5) 0.7241(2) 0.0318(15) Uani 1 1 d . . . . .
H30A H 0.568023 0.435680 0.740250 0.048 Uiso 1 1 calc R U . . .
H30B H 0.548951 0.335777 0.732666 0.048 Uiso 1 1 calc R U . . .
H30C H 0.565671 0.393642 0.694042 0.048 Uiso 1 1 calc R U . . .
C31 C 0.8278(3) 0.1918(5) 0.6070(2) 0.0355(16) Uani 1 1 d . . . . .
H31A H 0.858500 0.224598 0.605219 0.053 Uiso 1 1 calc R U . . .
H31B H 0.804473 0.209761 0.583785 0.053 Uiso 1 1 calc R U . . .
H31C H 0.834105 0.127683 0.605140 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6104(2) 0.7171(4) 0.7405(2) 0.0265(14) Uani 1 1 d . . . . .
H32 H 0.587044 0.688148 0.721678 0.032 Uiso 1 1 calc R U . . .
C33 C 0.7507(2) 0.5445(5) 0.6601(2) 0.0278(14) Uani 1 1 d . . . . .
H33A H 0.721896 0.544114 0.640075 0.042 Uiso 1 1 calc R U . . .
H33B H 0.780473 0.546930 0.644751 0.042 Uiso 1 1 calc R U . . .
H33C H 0.749494 0.596704 0.678448 0.042 Uiso 1 1 calc R U . . .
C34 C 0.6814(3) 0.7492(5) 0.7824(2) 0.0316(15) Uani 1 1 d . . . . .
H34 H 0.713231 0.744817 0.796137 0.038 Uiso 1 1 calc R U . . .
C35 C 0.6475(3) 0.8207(5) 0.7851(2) 0.0315(15) Uani 1 1 d . . . . .
H35 H 0.653102 0.873010 0.801543 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6341(3) 0.6631(5) 0.8650(2) 0.0364(17) Uani 1 1 d . . . . .
H36 H 0.665330 0.665869 0.879985 0.044 Uiso 1 1 calc R U . . .
C37 C 0.5864(3) -0.0224(6) 0.6834(3) 0.0433(19) Uani 1 1 d . . . . .
H37 H 0.615653 -0.006644 0.670862 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5669(3) 0.6143(5) 0.8231(3) 0.0346(17) Uani 1 1 d . . . . .
H38 H 0.545524 0.578934 0.805247 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5969(4) 0.7293(5) 0.8636(3) 0.047(2) Uani 1 1 d . . . . .
H39 H 0.599461 0.785184 0.877572 0.056 Uiso 1 1 calc R U . . .
C40 C 0.6049(3) 0.8022(5) 0.7600(3) 0.0350(17) Uani 1 1 d . . . . .
H40 H 0.576894 0.839660 0.756527 0.042 Uiso 1 1 calc R U . . .
C41 C 0.5562(3) 0.7006(5) 0.8388(3) 0.042(2) Uani 1 1 d . . . . .
H41 H 0.526599 0.732750 0.833188 0.051 Uiso 1 1 calc R U . . .
C42 C 0.6909(3) -0.1651(6) 0.6798(3) 0.047(2) Uani 1 1 d . . . . .
H42 H 0.685356 -0.166406 0.708816 0.057 Uiso 1 1 calc R U . . .
C43 C 0.5100(3) -0.1012(7) 0.6817(4) 0.063(3) Uani 1 1 d . . . . .
H43A H 0.513357 -0.163065 0.691231 0.095 Uiso 1 1 calc R U . . .
H43B H 0.482096 -0.096348 0.660773 0.095 Uiso 1 1 calc R U . . .
H43C H 0.504430 -0.062630 0.705717 0.095 Uiso 1 1 calc R U . . .
C44 C 0.5655(6) -0.1099(10) 0.6222(5) 0.099(5) Uani 1 1 d . . . . .
H44A H 0.589031 -0.070989 0.609348 0.149 Uiso 1 1 calc R U . . .
H44B H 0.535349 -0.113537 0.603870 0.149 Uiso 1 1 calc R U . . .
H44C H 0.579665 -0.169593 0.626118 0.149 Uiso 1 1 calc R U . . .
C45 C 0.7318(6) -0.0676(11) 0.5857(4) 0.094(5) Uani 1 1 d . . . . .
H45A H 0.704692 -0.044260 0.567163 0.141 Uiso 1 1 calc R U . . .
H45B H 0.752363 -0.106295 0.569590 0.141 Uiso 1 1 calc R U . . .
H45C H 0.751432 -0.017956 0.597625 0.141 Uiso 1 1 calc R U . . .
C46 C 0.6778(5) -0.2296(8) 0.6524(4) 0.070(3) Uani 1 1 d . . . . .
H46 H 0.663103 -0.285164 0.658241 0.084 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
In1 O1 2.072(4) . ?
In1 O4 2.182(4) . ?
In1 O11 2.097(4) . ?
In1 O19 2.189(4) 7_656 ?
In1 O21 2.159(5) 7_656 ?
In1 N1 2.215(6) . ?
In2 In4 3.3430(4) 7_656 ?
In2 In4 3.3430(4) . ?
In2 In5 3.3241(4) . ?
In2 In5 3.3243(4) 7_656 ?
In2 In6 3.3271(4) . ?
In2 In6 3.3270(4) 7_656 ?
In2 O3 2.215(4) 7_656 ?
In2 O3 2.215(4) . ?
In2 O4 2.219(4) . ?
In2 O4 2.219(4) 7_656 ?
In2 O8 2.219(4) 7_656 ?
In2 O8 2.219(4) . ?
In3 O1 2.092(4) . ?
In3 O23 2.184(4) . ?
In3 O8 2.191(4) . ?
In3 O9 2.102(4) . ?
In3 O12 2.165(4) . ?
In3 O2 2.267(6) . ?
In4 In5 3.3411(5) . ?
In4 In6 3.3226(5) . ?
In4 O4 2.195(4) 7_656 ?
In4 O7 2.161(4) . ?
In4 O8 2.171(4) . ?
In4 O10 2.173(4) . ?
In4 O14 2.178(5) . ?
In4 O18 2.161(4) . ?
In5 In6 3.3305(5) 7_656 ?
In5 O3 2.173(4) 7_656 ?
In5 O4 2.172(4) 7_656 ?
In5 O6 2.166(4) 7_656 ?
In5 O10 2.157(4) . ?
In5 O15 2.158(4) . ?
In5 O17 2.148(4) . ?
In6 O3 2.174(4) . ?
In6 O5 2.142(5) . ?
In6 O6 2.165(4) . ?
In6 O7 2.169(4) . ?
In6 O8 2.192(4) . ?
In6 O13 2.167(4) 7_656 ?
In7 O3 2.183(4) 7_656 ?
In7 O9 2.064(4) . ?
In7 O11 2.082(4) . ?
In7 O16 2.167(4) . ?
In7 O20 2.189(4) . ?
In7 O22 2.174(5) . ?
Fe1 C3 2.029(6) . ?
Fe1 C4 2.030(6) . ?
Fe1 C5 2.044(6) . ?
Fe1 C6 2.028(6) . ?
Fe1 C8 2.046(6) . ?
Fe1 C18 2.045(6) . ?
Fe1 C19 2.052(6) . ?
Fe1 C20 2.044(6) . ?
Fe1 C21 2.059(7) . ?
Fe1 C23 2.058(7) . ?
Fe2 C9 2.014(6) . ?
Fe2 C10 2.060(6) . ?
Fe2 C12 2.058(7) . ?
Fe2 C14 2.037(6) . ?
Fe2 C15 2.035(6) . ?
Fe2 C16 2.038(6) . ?
Fe2 C22 2.029(7) . ?
Fe2 C24 2.060(6) . ?
Fe2 C26 2.048(6) . ?
Fe2 C28 2.060(7) . ?
Fe3 C27 2.024(7) . ?
Fe3 C29 2.034(6) . ?
Fe3 C32 2.048(7) . ?
Fe3 C34 2.058(8) . ?
Fe3 C35 2.050(7) . ?
Fe3 C36 2.048(8) . ?
Fe3 C38 2.042(7) . ?
Fe3 C39 2.032(9) . ?
Fe3 C40 2.052(8) . ?
Fe3 C41 2.052(8) . ?
O23 C2 1.256(8) . ?
O5 C2 1.267(8) . ?
O6 C31 1.446(8) . ?
O7 C33 1.427(8) . ?
O10 C30 1.447(8) . ?
O12 C7 1.274(8) . ?
O13 C11 1.267(8) . ?
O14 C7 1.280(8) . ?
O15 C17 1.254(8) . ?
O16 C11 1.263(8) . ?
O17 C25 1.274(8) . ?
O18 C13 1.272(7) . ?
O19 C25 1.261(8) . ?
O20 C17 1.264(8) . ?
O21 C13 1.264(8) . ?
O22 C37 1.287(10) . ?
N1 C1 1.321(12) . ?
N1 C42 1.366(11) . ?
O2 H2A 1.3103 . ?
O2 H2B 1.3100 . ?
N3 C37 1.303(11) . ?
N3 C43 1.456(13) . ?
N3 C44 1.460(17) . ?
N4 H4 0.8800 . ?
N4 C1 1.343(14) . ?
N4 C46 1.355(16) . ?
C1 C45 1.477(17) . ?
C2 C6 1.477(9) . ?
C3 H3 0.9500 . ?
C3 C6 1.416(9) . ?
C3 C20 1.416(9) . ?
C4 C5 1.450(9) . ?
C4 C7 1.476(9) . ?
C4 C18 1.420(9) . ?
C5 H5 0.9500 . ?
C5 C8 1.409(10) . ?
C6 C21 1.435(9) . ?
C8 H8 0.9500 . ?
C8 C19 1.433(10) . ?
C9 C11 1.469(8) . ?
C9 C14 1.434(8) . ?
C9 C16 1.425(8) . ?
C10 H10 0.9500 . ?
C10 C12 1.409(10) . ?
C10 C14 1.419(9) . ?
C12 H12 0.9500 . ?
C12 C16 1.407(9) . ?
C13 C27 1.478(8) . ?
C14 H14 0.9500 . ?
C15 C17 1.469(8) . ?
C15 C22 1.425(9) . ?
C15 C24 1.434(10) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.439(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C23 1.411(12) . ?
C21 H21 0.9500 . ?
C21 C23 1.427(10) . ?
C22 H22 0.9500 . ?
C22 C26 1.437(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C28 1.433(9) . ?
C25 C29 1.480(8) . ?
C26 H26 0.9500 . ?
C26 C28 1.413(10) . ?
C27 C32 1.411(9) . ?
C27 C34 1.447(10) . ?
C28 H28 0.9500 . ?
C29 C36 1.452(10) . ?
C29 C38 1.414(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C40 1.434(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.424(10) . ?
C35 H35 0.9500 . ?
C35 C40 1.396(11) . ?
C36 H36 0.9500 . ?
C36 C39 1.422(11) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C41 1.425(10) . ?
C39 H39 0.9500 . ?
C39 C41 1.387(13) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C46 1.335(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 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
O1 In1 O4 89.89(16) . . ?
O1 In1 O11 103.63(16) . . ?
O1 In1 O19 87.80(17) . 7_656 ?
O1 In1 O21 173.47(17) . 7_656 ?
O1 In1 N1 93.2(2) . . ?
O4 In1 O19 92.07(16) . 7_656 ?
O4 In1 N1 176.61(19) . . ?
O11 In1 O4 90.03(15) . . ?
O11 In1 O19 168.39(16) . 7_656 ?
O11 In1 O21 82.91(17) . 7_656 ?
O11 In1 N1 90.5(2) . . ?
O19 In1 N1 86.8(2) 7_656 . ?
O21 In1 O4 90.26(16) 7_656 . ?
O21 In1 O19 85.67(17) 7_656 7_656 ?
O21 In1 N1 86.5(2) 7_656 . ?
In4 In2 In4 180.0 7_656 . ?
In5 In2 In4 60.150(9) . . ?
In5 In2 In4 60.150(9) 7_656 7_656 ?
In5 In2 In4 119.851(9) . 7_656 ?
In5 In2 In4 119.849(9) 7_656 . ?
In5 In2 In5 180.0 . 7_656 ?
In5 In2 In6 60.098(9) . 7_656 ?
In5 In2 In6 119.903(9) 7_656 7_656 ?
In5 In2 In6 119.902(9) . . ?
In5 In2 In6 60.097(9) 7_656 . ?
In6 In2 In4 59.754(9) 7_656 7_656 ?
In6 In2 In4 120.246(9) . 7_656 ?
In6 In2 In4 120.247(9) 7_656 . ?
In6 In2 In4 59.753(9) . . ?
In6 In2 In6 180.0 7_656 . ?
O3 In2 In4 89.93(10) 7_656 7_656 ?
O3 In2 In4 89.93(10) . . ?
O3 In2 In4 90.07(10) 7_656 . ?
O3 In2 In4 90.07(10) . 7_656 ?
O3 In2 In5 139.71(10) 7_656 7_656 ?
O3 In2 In5 40.29(10) . 7_656 ?
O3 In2 In5 40.29(10) 7_656 . ?
O3 In2 In5 139.71(10) . . ?
O3 In2 In6 40.26(10) 7_656 7_656 ?
O3 In2 In6 40.26(10) . . ?
O3 In2 In6 139.74(10) 7_656 . ?
O3 In2 In6 139.74(10) . 7_656 ?
O3 In2 O3 180.0 7_656 . ?
O3 In2 O4 80.55(14) . . ?
O3 In2 O4 80.55(14) 7_656 7_656 ?
O3 In2 O4 99.45(14) . 7_656 ?
O3 In2 O4 99.45(14) 7_656 . ?
O3 In2 O8 80.98(14) . . ?
O3 In2 O8 99.02(14) 7_656 . ?
O3 In2 O8 80.98(14) 7_656 7_656 ?
O3 In2 O8 99.02(14) . 7_656 ?
O4 In2 In4 139.49(10) . . ?
O4 In2 In4 139.49(10) 7_656 7_656 ?
O4 In2 In4 40.51(10) . 7_656 ?
O4 In2 In4 40.51(10) 7_656 . ?
O4 In2 In5 40.26(10) 7_656 . ?
O4 In2 In5 40.26(10) . 7_656 ?
O4 In2 In5 139.74(10) 7_656 7_656 ?
O4 In2 In5 139.74(10) . . ?
O4 In2 In6 90.12(10) . . ?
O4 In2 In6 90.12(10) 7_656 7_656 ?
O4 In2 In6 89.88(10) . 7_656 ?
O4 In2 In6 89.88(10) 7_656 . ?
O4 In2 O4 180.00(18) . 7_656 ?
O4 In2 O8 99.63(15) . . ?
O4 In2 O8 99.63(15) 7_656 7_656 ?
O4 In2 O8 80.37(15) . 7_656 ?
O4 In2 O8 80.37(15) 7_656 . ?
O8 In2 In4 39.87(10) . . ?
O8 In2 In4 39.87(10) 7_656 7_656 ?
O8 In2 In4 140.13(10) . 7_656 ?
O8 In2 In4 140.13(10) 7_656 . ?
O8 In2 In5 89.59(10) 7_656 7_656 ?
O8 In2 In5 89.59(10) . . ?
O8 In2 In5 90.41(10) 7_656 . ?
O8 In2 In5 90.40(10) . 7_656 ?
O8 In2 In6 40.72(10) 7_656 7_656 ?
O8 In2 In6 139.28(10) . 7_656 ?
O8 In2 In6 139.28(10) 7_656 . ?
O8 In2 In6 40.72(10) . . ?
O8 In2 O8 180.0 . 7_656 ?
O1 In3 O23 84.65(16) . . ?
O1 In3 O8 89.44(16) . . ?
O1 In3 O9 105.29(17) . . ?
O1 In3 O12 170.33(16) . . ?
O1 In3 O2 90.64(18) . . ?
O23 In3 O8 91.74(16) . . ?
O23 In3 O2 86.98(19) . . ?
O8 In3 O2 178.71(18) . . ?
O9 In3 O23 170.04(17) . . ?
O9 In3 O8 89.08(16) . . ?
O9 In3 O12 84.13(16) . . ?
O9 In3 O2 92.14(19) . . ?
O12 In3 O23 85.92(16) . . ?
O12 In3 O8 92.98(15) . . ?
O12 In3 O2 86.73(18) . . ?
In5 In4 In2 59.645(9) . . ?
In6 In4 In2 59.886(9) . . ?
In6 In4 In5 119.531(14) . . ?
O4 In4 In2 41.04(10) 7_656 . ?
O4 In4 In5 39.82(10) 7_656 . ?
O4 In4 In6 90.41(10) 7_656 . ?
O7 In4 In2 85.69(10) . . ?
O7 In4 In5 133.35(11) . . ?
O7 In4 In6 39.97(11) . . ?
O7 In4 O4 93.53(15) . 7_656 ?
O7 In4 O8 80.36(15) . . ?
O7 In4 O10 170.44(15) . . ?
O7 In4 O14 89.74(16) . . ?
O7 In4 O18 97.11(16) . . ?
O8 In4 In2 40.95(11) . . ?
O8 In4 In5 89.98(11) . . ?
O8 In4 In6 40.62(10) . . ?
O8 In4 O4 81.99(15) . 7_656 ?
O8 In4 O10 92.70(15) . . ?
O8 In4 O14 97.91(16) . . ?
O10 In4 In2 84.76(11) . . ?
O10 In4 In5 39.32(11) . . ?
O10 In4 In6 133.30(11) . . ?
O10 In4 O4 78.90(15) . 7_656 ?
O10 In4 O14 97.78(16) . . ?
O14 In4 In2 138.78(11) . . ?
O14 In4 In5 136.89(11) . . ?
O14 In4 In6 91.66(11) . . ?
O14 In4 O4 176.66(15) . 7_656 ?
O18 In4 In2 139.76(11) . . ?
O18 In4 In5 92.19(11) . . ?
O18 In4 In6 136.81(11) . . ?
O18 In4 O4 98.80(15) . 7_656 ?
O18 In4 O8 177.41(16) . . ?
O18 In4 O10 89.88(15) . . ?
O18 In4 O14 81.45(16) . . ?
In2 In5 In4 60.205(9) . . ?
In2 In5 In6 59.994(9) . 7_656 ?
In6 In5 In4 120.199(13) 7_656 . ?
O3 In5 In2 41.23(10) 7_656 . ?
O3 In5 In4 90.84(10) 7_656 . ?
O3 In5 In6 40.01(10) 7_656 7_656 ?
O4 In5 In2 41.33(10) 7_656 . ?
O4 In5 In4 40.34(11) 7_656 . ?
O4 In5 In6 90.86(10) 7_656 7_656 ?
O4 In5 O3 82.56(15) 7_656 7_656 ?
O6 In5 In2 84.72(11) 7_656 . ?
O6 In5 In4 132.95(11) 7_656 . ?
O6 In5 In6 39.72(11) 7_656 7_656 ?
O6 In5 O3 79.39(15) 7_656 7_656 ?
O6 In5 O4 92.61(15) 7_656 7_656 ?
O10 In5 In2 85.48(11) . . ?
O10 In5 In4 39.68(10) . . ?
O10 In5 In6 133.39(11) . 7_656 ?
O10 In5 O3 93.38(15) . 7_656 ?
O10 In5 O4 79.78(15) . 7_656 ?
O10 In5 O6 170.19(15) . 7_656 ?
O10 In5 O15 100.76(16) . . ?
O15 In5 In2 137.04(12) . . ?
O15 In5 In4 140.32(12) . . ?
O15 In5 In6 87.62(11) . 7_656 ?
O15 In5 O3 95.81(16) . 7_656 ?
O15 In5 O4 178.32(15) . 7_656 ?
O15 In5 O6 86.67(16) . 7_656 ?
O17 In5 In2 139.52(12) . . ?
O17 In5 In4 89.46(12) . . ?
O17 In5 In6 140.29(12) . 7_656 ?
O17 In5 O3 179.13(16) . 7_656 ?
O17 In5 O4 98.19(16) . 7_656 ?
O17 In5 O6 100.99(17) . 7_656 ?
O17 In5 O10 86.32(16) . . ?
O17 In5 O15 83.44(16) . . ?
In2 In6 In5 59.909(9) . 7_656 ?
In4 In6 In2 60.361(9) . . ?
In4 In6 In5 120.270(14) . 7_656 ?
O3 In6 In2 41.17(10) . . ?
O3 In6 In4 91.18(10) . . ?
O3 In6 In5 39.99(10) . 7_656 ?
O3 In6 O8 82.52(15) . . ?
O5 In6 In2 138.08(12) . . ?
O5 In6 In4 88.63(12) . . ?
O5 In6 In5 139.54(12) . 7_656 ?
O5 In6 O3 179.04(16) . . ?
O5 In6 O6 100.04(17) . . ?
O5 In6 O7 86.20(16) . . ?
O5 In6 O8 96.74(16) . . ?
O5 In6 O13 81.91(17) . 7_656 ?
O6 In6 In2 84.66(11) . . ?
O6 In6 In4 132.60(11) . . ?
O6 In6 In5 39.75(11) . 7_656 ?
O6 In6 O3 79.40(15) . . ?
O6 In6 O7 170.57(15) . . ?
O6 In6 O8 92.44(15) . . ?
O6 In6 O13 90.52(15) . 7_656 ?
O7 In6 In2 85.97(11) . . ?
O7 In6 In4 39.79(10) . . ?
O7 In6 In5 134.24(11) . 7_656 ?
O7 In6 O3 94.26(15) . . ?
O7 In6 O8 79.73(15) . . ?
O8 In6 In2 41.35(11) . . ?
O8 In6 In4 40.16(10) . . ?
O8 In6 In5 90.72(10) . 7_656 ?
O13 In6 In2 139.96(12) 7_656 . ?
O13 In6 In4 136.87(11) 7_656 . ?
O13 In6 In5 92.10(11) 7_656 7_656 ?
O13 In6 O3 98.86(16) 7_656 . ?
O13 In6 O7 97.40(15) 7_656 . ?
O13 In6 O8 176.91(15) 7_656 . ?
O3 In7 O20 93.80(16) 7_656 . ?
O9 In7 O3 90.21(16) . 7_656 ?
O9 In7 O11 102.82(17) . . ?
O9 In7 O16 172.99(16) . . ?
O9 In7 O20 89.21(17) . . ?
O9 In7 O22 90.44(18) . . ?
O11 In7 O3 90.04(16) . 7_656 ?
O11 In7 O16 83.98(16) . . ?
O11 In7 O20 167.36(16) . . ?
O11 In7 O22 92.21(18) . . ?
O16 In7 O3 91.47(16) . 7_656 ?
O16 In7 O20 83.89(16) . . ?
O16 In7 O22 87.59(18) . . ?
O22 In7 O3 177.45(17) . 7_656 ?
O22 In7 O20 83.74(18) . . ?
C3 Fe1 C4 121.6(3) . . ?
C3 Fe1 C5 159.3(3) . . ?
C3 Fe1 C8 158.4(3) . . ?
C3 Fe1 C18 105.4(3) . . ?
C3 Fe1 C19 121.4(3) . . ?
C3 Fe1 C20 40.7(3) . . ?
C3 Fe1 C21 69.4(3) . . ?
C3 Fe1 C23 68.2(3) . . ?
C4 Fe1 C5 41.7(3) . . ?
C4 Fe1 C8 68.8(3) . . ?
C4 Fe1 C18 40.8(2) . . ?
C4 Fe1 C19 68.7(3) . . ?
C4 Fe1 C20 156.4(3) . . ?
C4 Fe1 C21 125.5(3) . . ?
C4 Fe1 C23 162.4(3) . . ?
C5 Fe1 C8 40.3(3) . . ?
C5 Fe1 C18 69.5(3) . . ?
C5 Fe1 C19 68.8(3) . . ?
C5 Fe1 C20 159.4(3) . . ?
C5 Fe1 C21 108.6(3) . . ?
C5 Fe1 C23 124.6(3) . . ?
C6 Fe1 C3 40.8(3) . . ?
C6 Fe1 C4 108.9(3) . . ?
C6 Fe1 C5 124.2(3) . . ?
C6 Fe1 C8 159.2(3) . . ?
C6 Fe1 C18 123.5(3) . . ?
C6 Fe1 C19 159.2(3) . . ?
C6 Fe1 C20 68.1(3) . . ?
C6 Fe1 C21 41.1(3) . . ?
C6 Fe1 C23 67.8(3) . . ?
C8 Fe1 C19 40.9(3) . . ?
C8 Fe1 C21 122.3(3) . . ?
C8 Fe1 C23 107.8(3) . . ?
C18 Fe1 C8 69.1(3) . . ?
C18 Fe1 C19 41.1(3) . . ?
C18 Fe1 C21 161.3(3) . . ?
C18 Fe1 C23 155.8(3) . . ?
C19 Fe1 C21 156.9(3) . . ?
C19 Fe1 C23 120.7(3) . . ?
C20 Fe1 C8 122.6(3) . . ?
C20 Fe1 C18 119.8(3) . . ?
C20 Fe1 C19 105.3(3) . . ?
C20 Fe1 C21 68.7(3) . . ?
C20 Fe1 C23 40.2(3) . . ?
C23 Fe1 C21 40.5(3) . . ?
C9 Fe2 C10 68.6(2) . . ?
C9 Fe2 C12 68.3(2) . . ?
C9 Fe2 C14 41.5(2) . . ?
C9 Fe2 C15 108.3(2) . . ?
C9 Fe2 C16 41.2(2) . . ?
C9 Fe2 C22 125.2(3) . . ?
C9 Fe2 C24 121.6(2) . . ?
C9 Fe2 C26 162.3(3) . . ?
C9 Fe2 C28 156.6(3) . . ?
C12 Fe2 C10 40.0(3) . . ?
C12 Fe2 C24 126.7(3) . . ?
C12 Fe2 C28 108.2(3) . . ?
C14 Fe2 C10 40.5(2) . . ?
C14 Fe2 C12 68.1(3) . . ?
C14 Fe2 C16 69.2(3) . . ?
C14 Fe2 C24 156.4(2) . . ?
C14 Fe2 C26 123.6(3) . . ?
C14 Fe2 C28 160.7(3) . . ?
C15 Fe2 C10 154.5(3) . . ?
C15 Fe2 C12 164.4(3) . . ?
C15 Fe2 C14 120.2(3) . . ?
C15 Fe2 C16 127.3(3) . . ?
C15 Fe2 C24 41.0(3) . . ?
C15 Fe2 C26 68.9(2) . . ?
C15 Fe2 C28 68.5(3) . . ?
C16 Fe2 C10 68.0(3) . . ?
C16 Fe2 C12 40.2(2) . . ?
C16 Fe2 C24 109.1(3) . . ?
C16 Fe2 C26 154.2(3) . . ?
C16 Fe2 C28 121.1(3) . . ?
C22 Fe2 C10 118.6(3) . . ?
C22 Fe2 C12 153.5(3) . . ?
C22 Fe2 C14 105.8(3) . . ?
C22 Fe2 C15 41.1(3) . . ?
C22 Fe2 C16 164.0(2) . . ?
C22 Fe2 C24 69.2(3) . . ?
C22 Fe2 C26 41.3(3) . . ?
C22 Fe2 C28 68.7(3) . . ?
C24 Fe2 C10 162.3(3) . . ?
C26 Fe2 C10 106.0(2) . . ?
C26 Fe2 C12 119.2(3) . . ?
C26 Fe2 C24 68.6(3) . . ?
C26 Fe2 C28 40.2(3) . . ?
C28 Fe2 C10 124.5(3) . . ?
C28 Fe2 C24 40.7(2) . . ?
C27 Fe3 C29 109.8(3) . . ?
C27 Fe3 C32 40.5(3) . . ?
C27 Fe3 C34 41.5(3) . . ?
C27 Fe3 C35 68.3(3) . . ?
C27 Fe3 C36 126.7(3) . . ?
C27 Fe3 C38 123.0(3) . . ?
C27 Fe3 C39 162.8(4) . . ?
C27 Fe3 C40 68.2(3) . . ?
C27 Fe3 C41 157.0(3) . . ?
C29 Fe3 C32 127.6(3) . . ?
C29 Fe3 C34 121.2(3) . . ?
C29 Fe3 C35 155.1(3) . . ?
C29 Fe3 C36 41.7(3) . . ?
C29 Fe3 C38 40.6(3) . . ?
C29 Fe3 C40 164.5(3) . . ?
C29 Fe3 C41 68.6(3) . . ?
C32 Fe3 C34 69.2(3) . . ?
C32 Fe3 C35 68.2(3) . . ?
C32 Fe3 C40 40.9(3) . . ?
C32 Fe3 C41 121.1(3) . . ?
C35 Fe3 C34 40.6(3) . . ?
C35 Fe3 C40 39.8(3) . . ?
C35 Fe3 C41 123.2(3) . . ?
C36 Fe3 C32 165.0(3) . . ?
C36 Fe3 C34 106.0(3) . . ?
C36 Fe3 C35 118.1(3) . . ?
C36 Fe3 C40 152.0(3) . . ?
C36 Fe3 C41 68.4(4) . . ?
C38 Fe3 C32 109.7(3) . . ?
C38 Fe3 C34 157.6(3) . . ?
C38 Fe3 C35 161.4(3) . . ?
C38 Fe3 C36 68.9(3) . . ?
C38 Fe3 C40 126.5(3) . . ?
C38 Fe3 C41 40.7(3) . . ?
C39 Fe3 C29 68.7(3) . . ?
C39 Fe3 C32 153.7(3) . . ?
C39 Fe3 C34 123.5(4) . . ?
C39 Fe3 C35 105.4(3) . . ?
C39 Fe3 C36 40.8(3) . . ?
C39 Fe3 C38 67.8(4) . . ?
C39 Fe3 C40 117.9(3) . . ?
C39 Fe3 C41 39.7(4) . . ?
C40 Fe3 C34 68.2(3) . . ?
C41 Fe3 C34 159.6(3) . . ?
C41 Fe3 C40 106.9(3) . . ?
In1 O1 In3 133.7(2) . . ?
C2 O23 In3 131.9(4) . . ?
In5 O3 In2 98.49(15) 7_656 . ?
In5 O3 In6 100.01(16) 7_656 . ?
In5 O3 In7 114.65(17) 7_656 7_656 ?
In6 O3 In2 98.57(16) . . ?
In6 O3 In7 115.31(17) . 7_656 ?
In7 O3 In2 125.58(18) 7_656 . ?
In1 O4 In2 125.32(18) . . ?
In1 O4 In4 115.79(17) . 7_656 ?
In4 O4 In2 98.45(16) 7_656 . ?
In5 O4 In1 114.74(17) 7_656 . ?
In5 O4 In2 98.41(15) 7_656 . ?
In5 O4 In4 99.83(16) 7_656 7_656 ?
C2 O5 In6 122.4(4) . . ?
In6 O6 In5 100.53(17) . 7_656 ?
C31 O6 In5 119.7(4) . 7_656 ?
C31 O6 In6 121.8(4) . . ?
In4 O7 In6 100.24(16) . . ?
C33 O7 In4 118.9(3) . . ?
C33 O7 In6 119.8(4) . . ?
In3 O8 In2 125.37(18) . . ?
In3 O8 In6 114.99(18) . . ?
In4 O8 In2 99.19(16) . . ?
In4 O8 In3 115.70(18) . . ?
In4 O8 In6 99.22(16) . . ?
In6 O8 In2 97.92(16) . . ?
In7 O9 In3 134.7(2) . . ?
In5 O10 In4 101.00(17) . . ?
C30 O10 In4 121.1(4) . . ?
C30 O10 In5 120.7(4) . . ?
In7 O11 In1 136.3(2) . . ?
C7 O12 In3 131.9(4) . . ?
C11 O13 In6 121.3(4) . 7_656 ?
C7 O14 In4 123.6(4) . . ?
C17 O15 In5 126.0(4) . . ?
C11 O16 In7 135.2(4) . . ?
C25 O17 In5 122.5(4) . . ?
C13 O18 In4 119.8(4) . . ?
C25 O19 In1 133.3(4) . 7_656 ?
C17 O20 In7 129.0(4) . . ?
C13 O21 In1 134.0(4) . 7_656 ?
C37 O22 In7 116.9(5) . . ?
C1 N1 In1 132.0(6) . . ?
C1 N1 C42 105.6(7) . . ?
C42 N1 In1 122.2(6) . . ?
In3 O2 H2A 131.7 . . ?
In3 O2 H2B 132.0 . . ?
H2A O2 H2B 96.3 . . ?
C37 N3 C43 120.9(9) . . ?
C37 N3 C44 119.5(10) . . ?
C43 N3 C44 119.4(9) . . ?
C1 N4 H4 125.6 . . ?
C1 N4 C46 108.8(10) . . ?
C46 N4 H4 125.6 . . ?
N1 C1 N4 109.5(10) . . ?
N1 C1 C45 126.7(10) . . ?
N4 C1 C45 123.8(11) . . ?
O23 C2 O5 125.4(6) . . ?
O23 C2 C6 118.3(6) . . ?
O5 C2 C6 116.3(6) . . ?
Fe1 C3 H3 125.5 . . ?
C6 C3 Fe1 69.5(4) . . ?
C6 C3 H3 126.4 . . ?
C20 C3 Fe1 70.2(4) . . ?
C20 C3 H3 126.4 . . ?
C20 C3 C6 107.3(6) . . ?
C5 C4 Fe1 69.7(4) . . ?
C5 C4 C7 124.4(6) . . ?
C7 C4 Fe1 122.3(4) . . ?
C18 C4 Fe1 70.2(4) . . ?
C18 C4 C5 108.6(6) . . ?
C18 C4 C7 126.8(6) . . ?
Fe1 C5 H5 126.6 . . ?
C4 C5 Fe1 68.6(3) . . ?
C4 C5 H5 126.4 . . ?
C8 C5 Fe1 69.9(4) . . ?
C8 C5 C4 107.2(6) . . ?
C8 C5 H5 126.4 . . ?
C2 C6 Fe1 124.0(4) . . ?
C3 C6 Fe1 69.6(4) . . ?
C3 C6 C2 127.2(6) . . ?
C3 C6 C21 109.5(6) . . ?
C21 C6 Fe1 70.6(4) . . ?
C21 C6 C2 123.3(6) . . ?
O12 C7 O14 124.0(6) . . ?
O12 C7 C4 117.4(6) . . ?
O14 C7 C4 118.6(6) . . ?
Fe1 C8 H8 126.5 . . ?
C5 C8 Fe1 69.8(4) . . ?
C5 C8 H8 125.5 . . ?
C5 C8 C19 109.0(6) . . ?
C19 C8 Fe1 69.8(4) . . ?
C19 C8 H8 125.5 . . ?
C11 C9 Fe2 119.6(4) . . ?
C14 C9 Fe2 70.1(3) . . ?
C14 C9 C11 124.6(6) . . ?
C16 C9 Fe2 70.3(4) . . ?
C16 C9 C11 127.0(6) . . ?
C16 C9 C14 108.0(5) . . ?
Fe2 C10 H10 127.0 . . ?
C12 C10 Fe2 69.9(4) . . ?
C12 C10 H10 125.8 . . ?
C12 C10 C14 108.3(5) . . ?
C14 C10 Fe2 68.9(3) . . ?
C14 C10 H10 125.8 . . ?
O13 C11 C9 119.0(6) . . ?
O16 C11 O13 124.0(5) . . ?
O16 C11 C9 117.0(6) . . ?
Fe2 C12 H12 126.8 . . ?
C10 C12 Fe2 70.1(4) . . ?
C10 C12 H12 125.5 . . ?
C16 C12 Fe2 69.2(4) . . ?
C16 C12 C10 109.0(6) . . ?
C16 C12 H12 125.5 . . ?
O18 C13 C27 118.4(5) . . ?
O21 C13 O18 124.8(5) . . ?
O21 C13 C27 116.9(6) . . ?
Fe2 C14 H14 126.1 . . ?
C9 C14 Fe2 68.4(3) . . ?
C9 C14 H14 126.4 . . ?
C10 C14 Fe2 70.6(4) . . ?
C10 C14 C9 107.2(5) . . ?
C10 C14 H14 126.4 . . ?
C17 C15 Fe2 125.9(4) . . ?
C22 C15 Fe2 69.3(3) . . ?
C22 C15 C17 125.6(6) . . ?
C22 C15 C24 108.5(5) . . ?
C24 C15 Fe2 70.5(4) . . ?
C24 C15 C17 125.8(6) . . ?
Fe2 C16 H16 126.2 . . ?
C9 C16 Fe2 68.5(3) . . ?
C9 C16 H16 126.2 . . ?
C12 C16 Fe2 70.7(4) . . ?
C12 C16 C9 107.5(6) . . ?
C12 C16 H16 126.2 . . ?
O15 C17 O20 124.3(6) . . ?
O15 C17 C15 118.1(6) . . ?
O20 C17 C15 117.5(6) . . ?
Fe1 C18 H18 126.5 . . ?
C4 C18 Fe1 69.0(4) . . ?
C4 C18 H18 126.3 . . ?
C4 C18 C19 107.4(6) . . ?
C19 C18 Fe1 69.7(4) . . ?
C19 C18 H18 126.3 . . ?
Fe1 C19 H19 127.0 . . ?
C8 C19 Fe1 69.3(4) . . ?
C8 C19 C18 107.8(6) . . ?
C8 C19 H19 126.1 . . ?
C18 C19 Fe1 69.2(4) . . ?
C18 C19 H19 126.1 . . ?
Fe1 C20 H20 126.2 . . ?
C3 C20 Fe1 69.1(4) . . ?
C3 C20 H20 125.8 . . ?
C23 C20 Fe1 70.4(4) . . ?
C23 C20 C3 108.3(6) . . ?
C23 C20 H20 125.8 . . ?
Fe1 C21 H21 126.4 . . ?
C6 C21 Fe1 68.3(4) . . ?
C6 C21 H21 127.2 . . ?
C23 C21 Fe1 69.7(4) . . ?
C23 C21 C6 105.6(6) . . ?
C23 C21 H21 127.2 . . ?
Fe2 C22 H22 125.6 . . ?
C15 C22 Fe2 69.7(4) . . ?
C15 C22 H22 126.2 . . ?
C15 C22 C26 107.6(6) . . ?
C26 C22 Fe2 70.1(4) . . ?
C26 C22 H22 126.2 . . ?
Fe1 C23 H23 127.2 . . ?
C20 C23 Fe1 69.3(4) . . ?
C20 C23 C21 109.3(6) . . ?
C20 C23 H23 125.3 . . ?
C21 C23 Fe1 69.8(4) . . ?
C21 C23 H23 125.3 . . ?
Fe2 C24 H24 126.9 . . ?
C15 C24 Fe2 68.5(3) . . ?
C15 C24 H24 126.5 . . ?
C28 C24 Fe2 69.6(4) . . ?
C28 C24 C15 107.0(6) . . ?
C28 C24 H24 126.5 . . ?
O17 C25 C29 116.6(6) . . ?
O19 C25 O17 125.0(6) . . ?
O19 C25 C29 118.4(6) . . ?
Fe2 C26 H26 126.6 . . ?
C22 C26 Fe2 68.7(3) . . ?
C22 C26 H26 126.0 . . ?
C28 C26 Fe2 70.3(4) . . ?
C28 C26 C22 108.0(6) . . ?
C28 C26 H26 126.0 . . ?
C13 C27 Fe3 122.1(5) . . ?
C32 C27 Fe3 70.6(4) . . ?
C32 C27 C13 127.2(6) . . ?
C32 C27 C34 109.2(6) . . ?
C34 C27 Fe3 70.5(4) . . ?
C34 C27 C13 123.5(6) . . ?
Fe2 C28 H28 126.9 . . ?
C24 C28 Fe2 69.7(4) . . ?
C24 C28 H28 125.6 . . ?
C26 C28 Fe2 69.5(4) . . ?
C26 C28 C24 108.9(6) . . ?
C26 C28 H28 125.6 . . ?
C25 C29 Fe3 123.5(5) . . ?
C36 C29 Fe3 69.7(4) . . ?
C36 C29 C25 124.3(7) . . ?
C38 C29 Fe3 70.0(4) . . ?
C38 C29 C25 127.9(6) . . ?
C38 C29 C36 107.7(6) . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Fe3 C32 H32 126.5 . . ?
C27 C32 Fe3 68.8(4) . . ?
C27 C32 H32 126.5 . . ?
C27 C32 C40 107.0(6) . . ?
C40 C32 Fe3 69.7(4) . . ?
C40 C32 H32 126.5 . . ?
O7 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
O7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Fe3 C34 H34 126.9 . . ?
C27 C34 Fe3 68.0(4) . . ?
C27 C34 H34 127.2 . . ?
C35 C34 Fe3 69.4(4) . . ?
C35 C34 C27 105.7(6) . . ?
C35 C34 H34 127.2 . . ?
Fe3 C35 H35 126.2 . . ?
C34 C35 Fe3 70.0(4) . . ?
C34 C35 H35 125.2 . . ?
C40 C35 Fe3 70.2(4) . . ?
C40 C35 C34 109.7(6) . . ?
C40 C35 H35 125.2 . . ?
Fe3 C36 H36 126.8 . . ?
C29 C36 Fe3 68.7(4) . . ?
C29 C36 H36 127.0 . . ?
C39 C36 Fe3 69.0(5) . . ?
C39 C36 C29 105.9(7) . . ?
C39 C36 H36 127.0 . . ?
O22 C37 N3 121.3(8) . . ?
O22 C37 H37 119.3 . . ?
N3 C37 H37 119.3 . . ?
Fe3 C38 H38 126.4 . . ?
C29 C38 Fe3 69.4(4) . . ?
C29 C38 H38 125.8 . . ?
C29 C38 C41 108.3(7) . . ?
C41 C38 Fe3 70.0(4) . . ?
C41 C38 H38 125.8 . . ?
Fe3 C39 H39 125.6 . . ?
C36 C39 Fe3 70.2(5) . . ?
C36 C39 H39 124.9 . . ?
C41 C39 Fe3 70.9(5) . . ?
C41 C39 C36 110.2(7) . . ?
C41 C39 H39 124.9 . . ?
Fe3 C40 H40 126.4 . . ?
C32 C40 Fe3 69.4(4) . . ?
C32 C40 H40 125.8 . . ?
C35 C40 Fe3 70.0(4) . . ?
C35 C40 C32 108.5(6) . . ?
C35 C40 H40 125.8 . . ?
Fe3 C41 H41 126.8 . . ?
C38 C41 Fe3 69.3(4) . . ?
C38 C41 H41 126.1 . . ?
C39 C41 Fe3 69.4(5) . . ?
C39 C41 C38 107.8(7) . . ?
C39 C41 H41 126.1 . . ?
N1 C42 H42 124.7 . . ?
C46 C42 N1 110.7(9) . . ?
C46 C42 H42 124.7 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
N3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 C45 H45A 109.5 . . ?
C1 C45 H45B 109.5 . . ?
C1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 H46 127.3 . . ?
C42 C46 N4 105.3(10) . . ?
C42 C46 H46 127.3 . . ?

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
In1 O19 C25 O17 56.7(9) 7_656 . . . ?
In1 O19 C25 C29 -123.6(6) 7_656 . . . ?
In1 O21 C13 O18 -61.9(9) 7_656 . . . ?
In1 O21 C13 C27 118.5(6) 7_656 . . . ?
In1 N1 C1 N4 174.6(8) . . . . ?
In1 N1 C1 C45 -4.3(19) . . . . ?
In1 N1 C42 C46 -173.4(7) . . . . ?
In3 O23 C2 O5 57.0(8) . . . . ?
In3 O23 C2 C6 -122.8(5) . . . . ?
In3 O12 C7 O14 -59.0(8) . . . . ?
In3 O12 C7 C4 122.6(5) . . . . ?
In4 O14 C7 O12 1.0(8) . . . . ?
In4 O14 C7 C4 179.4(4) . . . . ?
In4 O18 C13 O21 -1.9(8) . . . . ?
In4 O18 C13 C27 177.7(4) . . . . ?
In5 O15 C17 O20 -5.5(9) . . . . ?
In5 O15 C17 C15 179.0(4) . . . . ?
In5 O17 C25 O19 -1.0(9) . . . . ?
In5 O17 C25 C29 179.3(4) . . . . ?
In6 O5 C2 O23 3.4(8) . . . . ?
In6 O5 C2 C6 -176.8(4) . . . . ?
In6 O13 C11 O16 -5.9(8) 7_656 . . . ?
In6 O13 C11 C9 173.7(4) 7_656 . . . ?
In7 O16 C11 O13 -55.5(9) . . . . ?
In7 O16 C11 C9 124.9(5) . . . . ?
In7 O20 C17 O15 59.6(8) . . . . ?
In7 O20 C17 C15 -124.8(5) . . . . ?
In7 O22 C37 N3 -175.0(7) . . . . ?
Fe1 C3 C6 C2 -117.9(6) . . . . ?
Fe1 C3 C6 C21 59.6(4) . . . . ?
Fe1 C3 C20 C23 -59.7(4) . . . . ?
Fe1 C4 C5 C8 -59.5(4) . . . . ?
Fe1 C4 C7 O12 -86.7(6) . . . . ?
Fe1 C4 C7 O14 94.8(6) . . . . ?
Fe1 C4 C18 C19 59.4(4) . . . . ?
Fe1 C5 C8 C19 -58.9(4) . . . . ?
Fe1 C6 C21 C23 60.1(4) . . . . ?
Fe1 C8 C19 C18 -58.6(4) . . . . ?
Fe1 C18 C19 C8 58.7(4) . . . . ?
Fe1 C20 C23 C21 -58.4(5) . . . . ?
Fe1 C21 C23 C20 58.1(5) . . . . ?
Fe2 C9 C11 O13 88.9(6) . . . . ?
Fe2 C9 C11 O16 -91.4(6) . . . . ?
Fe2 C9 C14 C10 -60.3(4) . . . . ?
Fe2 C9 C16 C12 60.1(5) . . . . ?
Fe2 C10 C12 C16 -58.3(5) . . . . ?
Fe2 C10 C14 C9 58.9(4) . . . . ?
Fe2 C12 C16 C9 -58.8(4) . . . . ?
Fe2 C15 C17 O15 -103.4(6) . . . . ?
Fe2 C15 C17 O20 80.7(7) . . . . ?
Fe2 C15 C22 C26 60.1(4) . . . . ?
Fe2 C15 C24 C28 -59.2(4) . . . . ?
Fe2 C22 C26 C28 59.5(5) . . . . ?
Fe2 C24 C28 C26 -58.5(5) . . . . ?
Fe2 C26 C28 C24 58.7(5) . . . . ?
Fe3 C27 C32 C40 59.5(5) . . . . ?
Fe3 C27 C34 C35 -59.5(5) . . . . ?
Fe3 C29 C36 C39 59.2(5) . . . . ?
Fe3 C29 C38 C41 -59.4(6) . . . . ?
Fe3 C32 C40 C35 59.3(6) . . . . ?
Fe3 C34 C35 C40 -59.2(6) . . . . ?
Fe3 C35 C40 C32 -58.9(5) . . . . ?
Fe3 C36 C39 C41 59.8(6) . . . . ?
Fe3 C38 C41 C39 -58.8(6) . . . . ?
Fe3 C39 C41 C38 58.8(6) . . . . ?
O23 C2 C6 Fe1 80.4(7) . . . . ?
O23 C2 C6 C3 169.5(6) . . . . ?
O23 C2 C6 C21 -7.6(9) . . . . ?
O5 C2 C6 Fe1 -99.5(6) . . . . ?
O5 C2 C6 C3 -10.3(9) . . . . ?
O5 C2 C6 C21 172.5(6) . . . . ?
O17 C25 C29 Fe3 -103.8(6) . . . . ?
O17 C25 C29 C36 169.3(6) . . . . ?
O17 C25 C29 C38 -14.0(10) . . . . ?
O18 C13 C27 Fe3 89.2(7) . . . . ?
O18 C13 C27 C32 0.0(11) . . . . ?
O18 C13 C27 C34 175.9(6) . . . . ?
O19 C25 C29 Fe3 76.5(8) . . . . ?
O19 C25 C29 C36 -10.5(10) . . . . ?
O19 C25 C29 C38 166.3(7) . . . . ?
O21 C13 C27 Fe3 -91.1(7) . . . . ?
O21 C13 C27 C32 179.7(7) . . . . ?
O21 C13 C27 C34 -4.4(10) . . . . ?
N1 C42 C46 N4 -3.2(14) . . . . ?
C1 N1 C42 C46 2.5(12) . . . . ?
C1 N4 C46 C42 2.8(16) . . . . ?
C2 C6 C21 Fe1 118.6(6) . . . . ?
C2 C6 C21 C23 178.7(5) . . . . ?
C3 C6 C21 Fe1 -59.0(4) . . . . ?
C3 C6 C21 C23 1.1(7) . . . . ?
C3 C20 C23 Fe1 58.9(4) . . . . ?
C3 C20 C23 C21 0.5(7) . . . . ?
C4 C5 C8 Fe1 58.7(4) . . . . ?
C4 C5 C8 C19 -0.2(7) . . . . ?
C4 C18 C19 Fe1 -58.9(4) . . . . ?
C4 C18 C19 C8 -0.2(7) . . . . ?
C5 C4 C7 O12 -0.4(8) . . . . ?
C5 C4 C7 O14 -178.9(5) . . . . ?
C5 C4 C18 Fe1 -59.3(4) . . . . ?
C5 C4 C18 C19 0.1(7) . . . . ?
C5 C8 C19 Fe1 58.9(4) . . . . ?
C5 C8 C19 C18 0.2(7) . . . . ?
C6 C3 C20 Fe1 59.9(4) . . . . ?
C6 C3 C20 C23 0.2(7) . . . . ?
C6 C21 C23 Fe1 -59.1(4) . . . . ?
C6 C21 C23 C20 -1.0(7) . . . . ?
C7 C4 C5 Fe1 -115.9(6) . . . . ?
C7 C4 C5 C8 -175.4(5) . . . . ?
C7 C4 C18 Fe1 116.0(6) . . . . ?
C7 C4 C18 C19 175.4(5) . . . . ?
C10 C12 C16 Fe2 58.9(5) . . . . ?
C10 C12 C16 C9 0.1(7) . . . . ?
C11 C9 C14 Fe2 -112.9(6) . . . . ?
C11 C9 C14 C10 -173.2(6) . . . . ?
C11 C9 C16 Fe2 112.8(6) . . . . ?
C11 C9 C16 C12 173.0(6) . . . . ?
C12 C10 C14 Fe2 -58.9(4) . . . . ?
C12 C10 C14 C9 -0.1(7) . . . . ?
C13 C27 C32 Fe3 116.2(7) . . . . ?
C13 C27 C32 C40 175.7(7) . . . . ?
C13 C27 C34 Fe3 -116.2(7) . . . . ?
C13 C27 C34 C35 -175.7(6) . . . . ?
C14 C9 C11 O13 174.2(6) . . . . ?
C14 C9 C11 O16 -6.1(9) . . . . ?
C14 C9 C16 Fe2 -60.3(4) . . . . ?
C14 C9 C16 C12 -0.2(7) . . . . ?
C14 C10 C12 Fe2 58.3(4) . . . . ?
C14 C10 C12 C16 0.0(7) . . . . ?
C15 C22 C26 Fe2 -59.8(4) . . . . ?
C15 C22 C26 C28 -0.3(7) . . . . ?
C15 C24 C28 Fe2 58.5(4) . . . . ?
C15 C24 C28 C26 0.0(7) . . . . ?
C16 C9 C11 O13 2.2(9) . . . . ?
C16 C9 C11 O16 -178.2(6) . . . . ?
C16 C9 C14 Fe2 60.4(4) . . . . ?
C16 C9 C14 C10 0.1(7) . . . . ?
C17 C15 C22 Fe2 120.0(6) . . . . ?
C17 C15 C22 C26 -179.9(6) . . . . ?
C17 C15 C24 Fe2 -120.8(6) . . . . ?
C17 C15 C24 C28 -180.0(6) . . . . ?
C18 C4 C5 Fe1 59.6(4) . . . . ?
C18 C4 C5 C8 0.1(7) . . . . ?
C18 C4 C7 O12 -175.1(6) . . . . ?
C18 C4 C7 O14 6.5(9) . . . . ?
C20 C3 C6 Fe1 -60.4(4) . . . . ?
C20 C3 C6 C2 -178.3(6) . . . . ?
C20 C3 C6 C21 -0.8(7) . . . . ?
C22 C15 C17 O15 167.6(6) . . . . ?
C22 C15 C17 O20 -8.2(9) . . . . ?
C22 C15 C24 Fe2 59.0(4) . . . . ?
C22 C15 C24 C28 -0.2(7) . . . . ?
C22 C26 C28 Fe2 -58.5(4) . . . . ?
C22 C26 C28 C24 0.2(7) . . . . ?
C24 C15 C17 O15 -12.7(9) . . . . ?
C24 C15 C17 O20 171.5(6) . . . . ?
C24 C15 C22 Fe2 -59.7(4) . . . . ?
C24 C15 C22 C26 0.4(7) . . . . ?
C25 C29 C36 Fe3 117.4(6) . . . . ?
C25 C29 C36 C39 176.6(7) . . . . ?
C25 C29 C38 Fe3 -117.5(7) . . . . ?
C25 C29 C38 C41 -176.9(7) . . . . ?
C27 C32 C40 Fe3 -59.0(5) . . . . ?
C27 C32 C40 C35 0.3(9) . . . . ?
C27 C34 C35 Fe3 58.6(5) . . . . ?
C27 C34 C35 C40 -0.5(9) . . . . ?
C29 C36 C39 Fe3 -59.0(5) . . . . ?
C29 C36 C39 C41 0.8(10) . . . . ?
C29 C38 C41 Fe3 59.0(5) . . . . ?
C29 C38 C41 C39 0.1(10) . . . . ?
C32 C27 C34 Fe3 60.3(5) . . . . ?
C32 C27 C34 C35 0.7(8) . . . . ?
C34 C27 C32 Fe3 -60.2(5) . . . . ?
C34 C27 C32 C40 -0.6(8) . . . . ?
C34 C35 C40 Fe3 59.0(5) . . . . ?
C34 C35 C40 C32 0.2(9) . . . . ?
C36 C29 C38 Fe3 59.7(5) . . . . ?
C36 C29 C38 C41 0.3(9) . . . . ?
C36 C39 C41 Fe3 -59.4(6) . . . . ?
C36 C39 C41 C38 -0.6(10) . . . . ?
C38 C29 C36 Fe3 -59.9(5) . . . . ?
C38 C29 C36 C39 -0.7(9) . . . . ?
C42 N1 C1 N4 -0.6(13) . . . . ?
C42 N1 C1 C45 -179.6(13) . . . . ?
C43 N3 C37 O22 -1.8(14) . . . . ?
C44 N3 C37 O22 -176.4(11) . . . . ?
C46 N4 C1 N1 -1.3(17) . . . . ?
C46 N4 C1 C45 177.6(14) . . . . ?

_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 -0.453 0.000 0.500 1747.4 576.1 ?
2 -0.438 0.500 0.000 1747.4 576.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.043
_oxdiff_exptl_absorpt_empirical_full_min 0.319
####################################################################### 
# 
# 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_hy_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2281565'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H84 Fe12 In12 O60'
_chemical_formula_sum            'C120 H84 Fe12 In12 O60'
_chemical_formula_weight         4533.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In Fe C N H O'
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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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'

_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'

_cell_length_a                   15.4037(2)
_cell_length_b                   20.7536(3)
_cell_length_c                   25.1730(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.5110(10)
_cell_angle_gamma                90
_cell_volume                     8032.26(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31613
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      54.8970
_cell_measurement_theta_min      2.4190
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.577
_exptl_absorpt_coefficient_mu    2.809
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            73617
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.817
_diffrn_reflns_theta_min         1.273
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  30.00   0.50    0.14    --   -1.33  94.00 -11.00  126
  2  ω    -50.00 -24.00   0.50    0.58    --  -64.09 125.00 -90.00   52
  3  ω   -111.00 -86.00   0.50    0.58    --  -64.09 125.00 -90.00   50
  4  ω    -96.00   9.00   0.50    0.58    --  -64.09  94.00 -11.00  210
  5  ω    -17.00  74.00   0.50    0.14    --   -1.33  19.00-150.00  182
  6  ω     85.00 133.00   0.50    0.58    --   61.43  94.00 -11.00   96
  7  ω    -11.00  93.00   0.50    0.58    --   61.43 -94.00-122.00  208
  8  ω   -136.00 -48.00   0.50    0.58    --  -64.09 -57.00 -90.00  176
  9  ω   -136.00 -79.00   0.50    0.58    --  -64.09-125.00-180.00  114
 10  ω   -102.00 -49.00   0.50    0.58    --  -64.09 -57.00-150.00  106
 11  ω    -30.00  30.00   0.50    0.14    --   -1.33 -94.00-122.00  120
 12  ω   -136.00 -89.00   0.50    0.58    --  -64.09 -99.00-150.00   94
 13  ω   -135.00 -90.00   0.50    0.58    --  -64.09 -99.00 -90.00   90
 14  ω   -127.00-101.00   0.50    0.58    --  -64.09-125.00 -30.00   52
 15  ω   -136.00 -84.00   0.50    0.58    --  -64.09 -94.00-122.00  104
 16  ω   -135.00-105.00   0.50    0.58    --  -64.09 -99.00   0.00   60
 17  ω   -115.00 -79.00   0.50    0.58    --  -64.09-125.00 120.00   72
 18  ω   -134.00 -89.00   0.50    0.58    --  -64.09 -99.00 150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0769786000
_diffrn_orient_matrix_UB_12      -0.0235119000
_diffrn_orient_matrix_UB_13      -0.0126875000
_diffrn_orient_matrix_UB_21      0.0167663000
_diffrn_orient_matrix_UB_22      0.0551212000
_diffrn_orient_matrix_UB_23      -0.0250761000
_diffrn_orient_matrix_UB_31      0.0372263000
_diffrn_orient_matrix_UB_32      0.0239262000
_diffrn_orient_matrix_UB_33      0.0452725000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12526
_reflns_number_total             15117
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         22.075
_refine_diff_density_min         -4.888
_refine_diff_density_rms         0.518
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.714
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         15117
_refine_ls_number_restraints     1518
_refine_ls_R_factor_all          0.2289
_refine_ls_R_factor_gt           0.2120
_refine_ls_restrained_S_all      2.661
_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          0.5627
_refine_ls_wR_factor_ref         0.5776
_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,H) groups
2. Restrained distances
 C5-C22
 1.35 with sigma of 0.02
 C22-C23
 1.35 with sigma of 0.02
 C5-C9
 1.35 with sigma of 0.02
 C9-C7
 1.35 with sigma of 0.02
 C7-C23
 1.35 with sigma of 0.02
 C54-C58
 1.35 with sigma of 0.02
 C47-C55
 1.35 with sigma of 0.02
 C54-C47
 1.35 with sigma of 0.02
 C58-C51
 1.35 with sigma of 0.02
 C55-C51
 1.35 with sigma of 0.02
 C13-C8
 1.35 with sigma of 0.02
 C41-C8
 1.35 with sigma of 0.02
 C25-C15
 1.35 with sigma of 0.02
 C40-C34
 1.35 with sigma of 0.02
 C53-C39
 1.35 with sigma of 0.02
 C40-C29
 1.35 with sigma of 0.02
 C42-C31
 1.35 with sigma of 0.02
 C32-C42
 1.35 with sigma of 0.02
 C31-C1
 1.35 with sigma of 0.02
 C39-C29
 1.35 with sigma of 0.02
 C60-C1
 1.35 with sigma of 0.02
 C34-C53
 1.35 with sigma of 0.02
 C32-C60
 1.35 with sigma of 0.02
 C42-C32
 1.35 with sigma of 0.02
 C14-C16
 1.35 with sigma of 0.02
 C10-C3
 1.35 with sigma of 0.02
 C3-C14
 1.35 with sigma of 0.02
 C4-C16
 1.35 with sigma of 0.02
 C10-C4
 1.35 with sigma of 0.02
 C21-C11
 1.35 with sigma of 0.02
 C15-C41
 1.35 with sigma of 0.02
 C30-C36
 1.35 with sigma of 0.02
 C8-C41
 1.35 with sigma of 0.02
 C8-C13
 1.35 with sigma of 0.02
 C25-C13
 1.35 with sigma of 0.02
 C15-C25
 1.35 with sigma of 0.02
 C33-C27
 1.35 with sigma of 0.02
 C33-C49
 1.35 with sigma of 0.02
 C11-C21
 1.35 with sigma of 0.02
 C48-C19
 1.35 with sigma of 0.02
 C19-C24
 1.35 with sigma of 0.02
 C27-C33
 1.35 with sigma of 0.02
 C27-C30
 1.35 with sigma of 0.02
 C11-C24
 1.35 with sigma of 0.02
 C21-C48
 1.35 with sigma of 0.02
 C36-C30
 1.35 with sigma of 0.02
 C49-C36
 1.35 with sigma of 0.02
 C18-C17
 1.35 with sigma of 0.02
 C18-C45
 1.35 with sigma of 0.02
 C44-C43
 1.35 with sigma of 0.02
 C44-C45
 1.35 with sigma of 0.02
 C43-C17
 1.35 with sigma of 0.02
 C1-C42
 2.27 with sigma of 0.02
 C47-C58
 2.27 with sigma of 0.02
 C39-C40
 2.27 with sigma of 0.02
 C43-C45
 2.27 with sigma of 0.02
 C40-C39
 2.27 with sigma of 0.02
 C29-C53
 2.27 with sigma of 0.02
 C34-C29
 2.27 with sigma of 0.02
 C31-C60
 2.27 with sigma of 0.02
 C31-C32
 2.27 with sigma of 0.02
 C32-C1
 2.27 with sigma of 0.02
 C42-C1
 2.27 with sigma of 0.02
 C17-C45
 2.27 with sigma of 0.02
 C18-C44
 2.27 with sigma of 0.02
 C18-C43
 2.27 with sigma of 0.02
 C17-C44
 2.27 with sigma of 0.02
 C25-C41
 2.27 with sigma of 0.02
 C15-C13
 2.27 with sigma of 0.02
 C8-C25
 2.27 with sigma of 0.02
 C13-C41
 2.27 with sigma of 0.02
 C51-C47
 2.27 with sigma of 0.02
 C51-C54
 2.27 with sigma of 0.02
 C54-C55
 2.27 with sigma of 0.02
 C58-C55
 2.27 with sigma of 0.02
 O013-C46
 1.25 with sigma of 0.02
 C30-C33
 2.27 with sigma of 0.02
 C36-C33
 2.27 with sigma of 0.02
 C33-C30
 2.27 with sigma of 0.02
 C49-C27
 2.27 with sigma of 0.02
 C7-C5
 2.27 with sigma of 0.02
 C7-C22
 2.27 with sigma of 0.02
 Fe0C-O8
 2.21 with sigma of 0.02
 C4-C14
 2.27 with sigma of 0.02
 C14-C10
 2.27 with sigma of 0.02
 C61-C36
 1.55 with sigma of 0.02
 O00W-C61
 1.25 with sigma of 0.02
 C61-O010
 1.25 with sigma of 0.02
 C35-C26
 1.4 with sigma of 0.02
 C37-C35
 2.27 with sigma of 0.02
 C26-C37
 1.4 with sigma of 0.02
 C37-C38
 2.27 with sigma of 0.02
 C38-C26
 2.27 with sigma of 0.02
 C12-C26
 2.27 with sigma of 0.02
 C38-C35
 1.4 with sigma of 0.02
 C38-C12
 1.4 with sigma of 0.02
 C35-C12
 2.27 with sigma of 0.02
 C12-C37
 1.4 with sigma of 0.02
 C26-C38
 2.27 with sigma of 0.02
 C48-C11
 2.27 with sigma of 0.02
 C21-C19
 2.27 with sigma of 0.02
 C24-C48
 2.27 with sigma of 0.02
 C19-C11
 2.27 with sigma of 0.02
 C3-C50
 1.55 with sigma of 0.02
 H8A-H14
 2.2 with sigma of 0.04
3. Restrained planarity
 C51, C58, C54, C47, C52, C55
 with sigma of 0.01
 C45, C44, C43, C57, C17, C18
 with sigma of 0.01
 C24, C19, C48, C21, C11, C46
 with sigma of 0.1
 C5, C22, C23, C7, C9, C6
 with sigma of 0.01
 C35, C38, C12, C37, C26
 with sigma of 0.01
 C61, C36, C30, C27, C33, C49
 with sigma of 0.01
 C37, C26, C35, C38, C12, C20
 with sigma of 0.01
4. Rigid bond restraints
 O00N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00G, O00S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00W, O010
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00K, O00Y
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00U, O011
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00X, O018
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00R, O012
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O013, O01H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00I, O00O
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, C33, C49, C36, C30, C61
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21, C11, C24, C19, C48, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17, C18, C45, C44, C43, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C47, C55, C51, C58, C54, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C29, C34, C53, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C42, C31, C1, C60, C32, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C57, C43, C17, C18, C45, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C46, C24, C11, C21, C48, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C36, C55, C3, C1, C4, C17, C5, C40, C6, C50, C7, C61, C8, C34, C9, C38,
 C10, C42, C11, C47, C12, C53, C13, C58, C14, C45, C15, C18, C16, C35, C19, C37,
  C20, C39, C21, C41, C22, C43, C23, C44, C24, C49, C25, C51, C26, C54, C27,
 C56, C28, C60, C29, C46, C30, C52, C31, C48, C32, C57, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O013, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00F, In03, O01H, O00G, Fe0C, O00I, O3, O00J, Fe2, O00K, O018, O00L, O6, O00M,
  In01, O00N, In05, O00O, Fe3, O00P, O016, O00R, O01A, O00S, O01P, O00T, O4,
 O00U, O00W, In02, O00X, In04, O00Y, In06, O010, Fe1, O011, Fe4, O012, Fe5, O013
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C46, O01H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C57, O00Y, O00K, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Fe0C, O8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00W, C61, O010, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O00N: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
O00G \\sim O00S: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O00W \\sim O010: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O00K \\sim O00Y: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O00U \\sim O011: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O00X \\sim O018: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O00R \\sim O012: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O013 \\sim O01H: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C49 \\sim C33 \\sim C27 \\sim C30 \\sim C36 \\sim C61: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C21 \\sim C11 \\sim C24 \\sim C19 \\sim C48 \\sim C46: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C57 \\sim C43 \\sim C45 \\sim C18 \\sim C17 \\sim C44: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C52 \\sim C47 \\sim C54 \\sim C58 \\sim C51 \\sim C55: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C29 \\sim C34 \\sim C53 \\sim C39 \\sim C40: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 1.7A
C56 \\sim C42 \\sim C31 \\sim C1 \\sim C60 \\sim C32: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 1.7A
C17 \\sim C44 \\sim C43 \\sim C45 \\sim C18 \\sim C57: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C46 \\sim C24 \\sim C19 \\sim C48 \\sim C21 \\sim C11: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C2 \\sim C36 \\sim C55 \\sim C3 \\sim C1 \\sim C4 \\sim C17 \\sim C5 \\sim C40
\\sim C6 \\sim C50 \\sim C7 \\sim C61 \\sim C8 \\sim C34 \\sim C9 \\sim C38
\\sim C10 \\sim C42 \\sim C11 \\sim C47 \\sim C12 \\sim C53 \\sim C13 \\sim C58
\\sim C14 \\sim C45 \\sim C15 \\sim C18 \\sim C16 \\sim C35 \\sim C19 \\sim C37
\\sim C20 \\sim C39 \\sim C21 \\sim C41 \\sim C22 \\sim C43 \\sim C23 \\sim C44
\\sim C24 \\sim C49 \\sim C25 \\sim C51 \\sim C26 \\sim C54 \\sim C27 \\sim C56
\\sim C28 \\sim C60 \\sim C29 \\sim C46 \\sim C30 \\sim C52 \\sim C31 \\sim C48
\\sim C32 \\sim C57 \\sim C33: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
O013 \\sim C46: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O00F \\sim In03 \\sim O01H \\sim O00G \\sim Fe0C \\sim O00I \\sim O3 \\sim O00J
\\sim Fe2 \\sim O00K \\sim O018 \\sim O00L \\sim O6 \\sim O00M \\sim In01 \\sim
O00N \\sim In05 \\sim O00O \\sim Fe3 \\sim O00P \\sim O016 \\sim O00R \\sim
O01A \\sim O00S \\sim O01P \\sim O00T \\sim O4 \\sim O00U \\sim O00W \\sim In02
\\sim O00X \\sim In04 \\sim O00Y \\sim In06 \\sim O010 \\sim Fe1 \\sim O011
\\sim Fe4 \\sim O012 \\sim Fe5 \\sim O013: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 1.7A
C46 \\sim O01H: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O00K \\sim C57 \\sim O00Y \\sim C43: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
O00P: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
Fe0C \\sim O8: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O00W \\sim C61 \\sim O010 \\sim C36: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
Uanis(O00G) \\sim Ueq, Uanis(O00S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O00K) \\sim Ueq, Uanis(O00Y) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O00U) \\sim Ueq, Uanis(O011) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O00X) \\sim Ueq, Uanis(O018) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O00R) \\sim Ueq, Uanis(O012) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O013) \\sim Ueq, Uanis(O01H) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O00W) \\sim Ueq, Uanis(O010) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O00T) \\sim Ueq, Uanis(O00N) \\sim Ueq, Uanis(O016) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq, Uanis(O00X) \\sim Ueq, Uanis(O01A) \\sim Ueq, Uanis(O00F)
\\sim Ueq, Uanis(O012) \\sim Ueq, Uanis(O00G) \\sim Ueq, Uanis(O4) \\sim Ueq,
Uanis(O00I) \\sim Ueq, Uanis(O010) \\sim Ueq, Uanis(O00J) \\sim Ueq,
Uanis(O016) \\sim Ueq, Uanis(O00K) \\sim Ueq, Uanis(O01P) \\sim Ueq,
Uanis(O00L) \\sim Ueq, Uanis(O00W) \\sim Ueq, Uanis(O00M) \\sim Ueq,
Uanis(O00Y) \\sim Ueq, Uanis(O00N) \\sim Ueq, Uanis(O011) \\sim Ueq,
Uanis(O00O) \\sim Ueq, Uanis(O013) \\sim Ueq, Uanis(O00P) \\sim Ueq,
Uanis(O018) \\sim Ueq, Uanis(O00R) \\sim Ueq, Uanis(O01H) \\sim Ueq,
Uanis(O00S) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O00T) \\sim Ueq, Uanis(O00U)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Fe5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Fe2) \\sim Ueq, Uanis(Fe0C) \\sim Ueq, Uanis(Fe4) \\sim Ueq, Uanis(Fe1)
\\sim Ueq, Uanis(Fe5) \\sim Ueq, Uanis(Fe3) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Rigid body (RIGU) restrains
 C11, C24, C19, C21
 with sigma for 1-2 distances of 55 and sigma for 1-3 distances of 55
 C44, C43
 with sigma for 1-2 distances of 55 and sigma for 1-3 distances of 55
 C30, C27, C33, C49, C36
 with sigma for 1-2 distances of 55 and sigma for 1-3 distances of 55
 C54, C58, C51, C55, C47
 with sigma for 1-2 distances of 55 and sigma for 1-3 distances of 55
 C9, C7, C23, C5, C22
 with sigma for 1-2 distances of 55 and sigma for 1-3 distances of 55
 C49, C33, C27, C30, C36
 with sigma for 1-2 distances of 55 and sigma for 1-3 distances of 55
 C21, C11, C24, C19, C48
 with sigma for 1-2 distances of 55 and sigma for 1-3 distances of 55
 C33, C27, C30, C36, C49
 with sigma for 1-2 distances of 55 and sigma for 1-3 distances of 55
 C45, C44, C43, C17, C18
 with sigma for 1-2 distances of 55 and sigma for 1-3 distances of 55
 C47, C54, C58, C51, C55
 with sigma for 1-2 distances of 55 and sigma for 1-3 distances of 55
 C12, C26, C37, C38, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Rotating group:
 O8(H8A,H8B)
7.b Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C14(H14), C16(H16), C22(H22), C31(H31), C33(H33),
 C39(H39), C1(H1), C44(H44), C49(H49), C60(H60), C45(H45), C17(H17), C18(H18)
7.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C11(H11), C13(H13), C19(H19), C21(H21), C23(H23), C25(H25),
 C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C34(H34), C35(H35), C37(H37),
  C38(H38), C41(H41), C51(H51), C53(H53), C54(H54), C55(H55), C58(H58), C48(H48)
;
_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
In01 In 0.53733(10) 0.41115(8) 0.55165(6) 0.0329(5) Uani 1 1 d . U . . .
In02 In 0.37059(13) 0.54096(8) 0.58013(7) 0.0451(6) Uani 1 1 d . U . . .
In03 In 0.50759(16) 0.48441(9) 0.67703(7) 0.0508(6) Uani 1 1 d . U . . .
In04 In 0.57089(17) 0.59037(10) 0.58947(9) 0.0620(7) Uani 1 1 d . U . . .
In05 In 0.37783(18) 0.71167(11) 0.54674(9) 0.0653(7) Uani 1 1 d . U . . .
In06 In 0.4294(3) 0.63835(11) 0.67895(9) 0.0905(11) Uani 1 1 d . U . . .
Fe2 Fe 0.7013(3) 0.8523(2) 0.6029(2) 0.0621(13) Uani 1 1 d . U . . .
Fe1 Fe 0.4987(4) 0.5527(2) 0.89679(16) 0.0718(16) Uani 1 1 d . U . . .
Fe3 Fe 0.2502(4) 0.2854(2) 0.6311(2) 0.0683(14) Uani 1 1 d . U . . .
Fe4 Fe 0.0690(3) 0.7048(3) 0.5941(3) 0.0767(15) Uani 1 1 d . U . . .
Fe0C Fe 0.6386(4) 0.6138(3) 0.7249(2) 0.0774(14) Uani 1 1 d D U . . .
Fe5 Fe 0.8712(4) 0.4281(3) 0.6495(3) 0.099(2) Uani 1 1 d . U . . .
O00F O 0.5045(12) 0.4989(9) 0.5911(7) 0.047(2) Uani 1 1 d . U . . .
O00G O 0.4543(10) 0.3548(8) 0.6028(7) 0.038(3) Uani 1 1 d . U . . .
O00I O 0.6470(11) 0.3899(9) 0.6071(7) 0.042(3) Uani 1 1 d . U . . .
O00J O 0.4315(11) 0.4096(7) 0.4932(7) 0.039(3) Uani 1 1 d . U . . .
O00K O 0.2421(14) 0.5834(10) 0.5782(9) 0.060(4) Uani 1 1 d . U . . .
O00L O 0.4402(15) 0.6343(10) 0.5943(9) 0.065(2) Uani 1 1 d . U . . .
O00M O 0.4321(13) 0.6835(10) 0.4729(8) 0.055(4) Uani 1 1 d . U . . .
O00N O 0.3082(12) 0.4479(9) 0.5754(7) 0.049(3) Uani 1 1 d . U . . .
O00O O 0.6268(15) 0.4381(11) 0.6854(8) 0.064(4) Uani 1 1 d . U . . .
O00P O 0.3707(16) 0.5416(12) 0.6660(9) 0.068(3) Uani 1 1 d . U . . .
O00R O 0.5027(16) 0.4853(11) 0.7641(9) 0.064(4) Uani 1 1 d . U . . .
O00S O 0.4297(15) 0.3967(11) 0.6800(9) 0.066(4) Uani 1 1 d . U . . .
O00T O 0.6893(18) 0.5436(14) 0.5974(11) 0.087(4) Uani 1 1 d . U . . .
O00U O 0.288(2) 0.6649(14) 0.6770(11) 0.087(4) Uani 1 1 d . U . . .
O00W O 0.6401(17) 0.6758(11) 0.5934(9) 0.076(4) Uani 1 1 d D U . . .
O00X O 0.5315(19) 0.6611(14) 0.7780(11) 0.088(6) Uani 1 1 d . U . . .
O00Y O 0.2568(15) 0.6653(12) 0.5166(9) 0.072(4) Uani 1 1 d . U . . .
O010 O 0.6403(16) 0.7065(13) 0.6796(9) 0.076(4) Uani 1 1 d D U . . .
O011 O 0.3034(16) 0.7437(12) 0.6135(10) 0.073(5) Uani 1 1 d . U . . .
O012 O 0.6192(16) 0.5347(13) 0.7720(10) 0.074(5) Uani 1 1 d . U . . .
O013 O 0.4718(15) 0.7756(11) 0.5792(9) 0.069(4) Uani 1 1 d D U . . .
O016 O 0.4707(18) 0.7359(13) 0.6904(11) 0.083(4) Uani 1 1 d . U . . .
O018 O 0.3974(18) 0.6225(12) 0.7653(10) 0.079(5) Uani 1 1 d . U . . .
O01A O 0.7443(19) 0.5794(14) 0.6731(12) 0.087(6) Uani 1 1 d . U . . .
O01H O 0.527(2) 0.7967(15) 0.4936(12) 0.097(8) Uani 1 1 d . U . . .
O01P O 0.3124(15) 0.7986(12) 0.5111(11) 0.077(5) Uani 1 1 d . U . . .
C2 C 0.680(3) 0.407(2) 0.6515(17) 0.081(6) Uani 1 1 d . U . . .
C3 C 0.4628(19) 0.6304(17) 0.8555(9) 0.072(5) Uani 1 1 d D U . . .
C4 C 0.4227(18) 0.6112(17) 0.9352(10) 0.071(5) Uani 1 1 d D U . . .
H4 H 0.388865 0.601505 0.965932 0.085 Uiso 1 1 calc R U . . .
C5 C 0.3610(14) 0.2440(11) 0.6216(8) 0.057(4) Uani 1 1 d D U . . .
H5 H 0.388155 0.238840 0.587619 0.068 Uiso 1 1 calc R U . . .
C6 C 0.4303(18) 0.3513(15) 0.6474(12) 0.056(5) Uani 1 1 d . U . . .
C7 C 0.3282(14) 0.2829(10) 0.7009(8) 0.056(4) Uani 1 1 d D U . . .
H7 H 0.325321 0.308924 0.730807 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5924(19) 0.4915(18) 0.9339(10) 0.079(5) Uani 1 1 d D U . . .
H8 H 0.624732 0.495538 0.966169 0.095 Uiso 1 1 calc R U . . .
C9 C 0.3749(12) 0.2948(11) 0.6568(9) 0.058(4) Uani 1 1 d D U . . .
C10 C 0.3974(17) 0.6065(17) 0.8829(11) 0.071(5) Uani 1 1 d D U . . .
H10 H 0.340331 0.592454 0.867957 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5787(18) 0.8873(14) 0.6212(9) 0.070(5) Uani 1 1 d D U . . .
H11 H 0.545212 0.872520 0.648220 0.083 Uiso 1 1 calc R U . . .
C12 C 0.2032(11) 0.3723(9) 0.6030(9) 0.063(4) Uani 1 1 d D U . . .
C13 C 0.5110(19) 0.4651(18) 0.9280(10) 0.080(6) Uani 1 1 d D U . . .
H13 H 0.475022 0.454152 0.954972 0.096 Uiso 1 1 calc R U . . .
C14 C 0.5294(16) 0.6551(16) 0.8878(11) 0.071(5) Uani 1 1 d D U . . .
H14 H 0.583643 0.675849 0.878635 0.085 Uiso 1 1 calc DR U . . .
C15 C 0.558(2) 0.4890(18) 0.8484(10) 0.079(5) Uani 1 1 d D U . . .
C16 C 0.5042(19) 0.6356(18) 0.9348(11) 0.077(5) Uani 1 1 d D U . . .
H16 H 0.540763 0.641584 0.967638 0.093 Uiso 1 1 calc R U . . .
C19 C 0.6350(17) 0.8992(13) 0.5415(9) 0.068(5) Uani 1 1 d D U . . .
H19 H 0.646516 0.893504 0.506009 0.081 Uiso 1 1 calc R U . . .
C20 C 0.2464(19) 0.4331(16) 0.6146(13) 0.062(5) Uani 1 1 d . U . . .
C21 C 0.6395(19) 0.9351(14) 0.6258(10) 0.073(5) Uani 1 1 d D U . . .
H21 H 0.654988 0.957960 0.656761 0.087 Uiso 1 1 calc R U . . .
C22 C 0.3068(14) 0.2009(10) 0.6430(9) 0.060(5) Uani 1 1 d D U . . .
H22 H 0.287481 0.159624 0.627548 0.072 Uiso 1 1 calc R U . . .
C23 C 0.2871(14) 0.2251(11) 0.6916(9) 0.061(5) Uani 1 1 d D U . . .
H23 H 0.250946 0.205075 0.714907 0.073 Uiso 1 1 calc R U . . .
C24 C 0.5753(15) 0.8645(11) 0.5693(10) 0.069(5) Uani 1 1 d D U . . .
C25 C 0.4927(18) 0.4578(18) 0.8726(11) 0.082(5) Uani 1 1 d D U . . .
H25 H 0.445674 0.436119 0.855920 0.098 Uiso 1 1 calc R U . . .
C26 C 0.1142(13) 0.2870(10) 0.6143(9) 0.063(4) Uani 1 1 d D U . . .
H26 H 0.074551 0.259062 0.628561 0.076 Uiso 1 1 calc R U . . .
C27 C 0.8233(17) 0.8304(14) 0.5908(10) 0.080(5) Uani 1 1 d D U . . .
H27 H 0.860876 0.849538 0.567920 0.096 Uiso 1 1 calc R U . . .
C28 C 0.561(3) 0.494(2) 0.7864(18) 0.082(6) Uani 1 1 d . U . . .
C29 C 0.806(2) 0.3418(18) 0.6492(12) 0.088(6) Uani 1 1 d D U . . .
H29 H 0.790147 0.316789 0.619568 0.106 Uiso 1 1 calc R U . . .
C30 C 0.7712(17) 0.7769(13) 0.5789(10) 0.078(5) Uani 1 1 d D U . . .
H30 H 0.767549 0.754180 0.546989 0.094 Uiso 1 1 calc R U . . .
C31 C 0.908(2) 0.5177(17) 0.6601(11) 0.083(5) Uani 1 1 d D U . . .
H31 H 0.912119 0.541105 0.694006 0.099 Uiso 1 1 calc R U . . .
C32 C 0.8576(19) 0.4809(18) 0.5798(11) 0.082(5) Uani 1 1 d D U . . .
H32 H 0.822520 0.473917 0.548954 0.099 Uiso 1 1 calc R U . . .
C33 C 0.8105(17) 0.8504(12) 0.6417(11) 0.078(5) Uani 1 1 d D U . . .
H33 H 0.839309 0.886658 0.660422 0.093 Uiso 1 1 calc R U . . .
C34 C 0.802(2) 0.4086(17) 0.7193(13) 0.086(6) Uani 1 1 d D U . . .
H34 H 0.783725 0.440201 0.742483 0.103 Uiso 1 1 calc R U . . .
C35 C 0.1547(14) 0.2782(10) 0.5662(9) 0.064(4) Uani 1 1 d D U . . .
H35 H 0.146577 0.243542 0.542989 0.076 Uiso 1 1 calc R U . . .
C36 C 0.7264(12) 0.7642(9) 0.6227(10) 0.072(4) Uani 1 1 d D U . . .
C37 C 0.1439(14) 0.3447(11) 0.6368(8) 0.063(4) Uani 1 1 d D U . . .
H37 H 0.127476 0.362030 0.668764 0.076 Uiso 1 1 calc R U . . .
C38 C 0.2098(13) 0.3313(11) 0.5595(8) 0.061(4) Uani 1 1 d D U . . .
H38 H 0.244519 0.337953 0.531088 0.074 Uiso 1 1 calc R U . . .
C39 C 0.8875(18) 0.3417(19) 0.6781(14) 0.090(6) Uani 1 1 d D U . . .
H39 H 0.936260 0.313062 0.671425 0.108 Uiso 1 1 calc R U . . .
C40 C 0.7547(18) 0.3870(19) 0.6739(14) 0.087(6) Uani 1 1 d D U . . .
C41 C 0.6196(18) 0.5113(18) 0.8859(12) 0.083(5) Uani 1 1 d D U . . .
H41 H 0.669292 0.534883 0.879754 0.100 Uiso 1 1 calc R U . . .
C42 C 0.8368(17) 0.5178(18) 0.6225(13) 0.082(5) Uani 1 1 d D U . . .
C43 C 0.1121(15) 0.6504(14) 0.5449(10) 0.086(5) Uani 1 1 d D U . . .
C1 C 0.9704(17) 0.4769(18) 0.6412(12) 0.083(6) Uani 1 1 d D U . . .
H1 H 1.028365 0.468646 0.657971 0.100 Uiso 1 1 calc R U . . .
C44 C 0.055(2) 0.6159(13) 0.5746(12) 0.097(7) Uani 1 1 d D U . . .
H44 H 0.070882 0.578906 0.597446 0.116 Uiso 1 1 calc R U . . .
C47 C 0.1624(17) 0.7361(15) 0.6471(11) 0.098(6) Uani 1 1 d D U . . .
C49 C 0.7496(17) 0.8087(13) 0.6620(10) 0.078(5) Uani 1 1 d D U . . .
H49 H 0.728619 0.809811 0.697957 0.093 Uiso 1 1 calc R U . . .
C50 C 0.460(3) 0.6309(19) 0.7933(10) 0.074(6) Uani 1 1 d D U . . .
C51 C 0.042(2) 0.7956(14) 0.6278(12) 0.097(6) Uani 1 1 d D U . . .
H51 H 0.005327 0.827427 0.613751 0.117 Uiso 1 1 calc R U . . .
C53 C 0.878(2) 0.3760(19) 0.7242(12) 0.088(6) Uani 1 1 d D U . . .
H53 H 0.917707 0.376821 0.753706 0.105 Uiso 1 1 calc R U . . .
C54 C 0.094(2) 0.7086(13) 0.6729(11) 0.099(6) Uani 1 1 d D U . . .
H54 H 0.097049 0.672089 0.694385 0.119 Uiso 1 1 calc R U . . .
C55 C 0.130(2) 0.7896(15) 0.6194(12) 0.098(6) Uani 1 1 d D U . . .
H55 H 0.161820 0.816883 0.598633 0.117 Uiso 1 1 calc R U . . .
C56 C 0.751(3) 0.551(2) 0.6392(18) 0.082(6) Uani 1 1 d . U . . .
C58 C 0.0200(17) 0.7456(15) 0.6608(11) 0.099(6) Uani 1 1 d D U . . .
H58 H -0.035025 0.738052 0.672859 0.119 Uiso 1 1 calc R U . . .
C60 C 0.939(2) 0.4560(17) 0.5908(12) 0.081(6) Uani 1 1 d D U . . .
H60 H 0.970281 0.427458 0.567441 0.097 Uiso 1 1 calc R U . . .
O6 O 0.2336(13) 0.4659(11) 0.6518(9) 0.062(6) Uani 1 1 d . U . . .
C61 C 0.6596(18) 0.7108(13) 0.6323(9) 0.077(5) Uani 1 1 d D U . . .
O4 O 0.3693(10) 0.5452(9) 0.4976(7) 0.042(3) Uani 1 1 d . U . . .
O3 O 0.5477(18) 0.5835(11) 0.6728(9) 0.074(3) Uani 1 1 d . U . . .
C46 C 0.514(2) 0.8083(16) 0.5468(14) 0.075(7) Uani 1 1 d D U . . .
C45 C -0.0252(18) 0.6449(16) 0.5690(13) 0.103(9) Uani 1 1 d D U . . .
H45 H -0.075822 0.633272 0.588735 0.123 Uiso 1 1 calc R U . . .
C52 C 0.258(3) 0.716(2) 0.6461(18) 0.106(11) Uani 1 1 d . U . . .
C17 C 0.065(2) 0.7016(15) 0.5205(13) 0.102(9) Uani 1 1 d D U . . .
H17 H 0.088425 0.734164 0.496952 0.122 Uiso 1 1 calc R U . . .
C48 C 0.6748(17) 0.9441(13) 0.5766(11) 0.085(8) Uani 1 1 d D U . . .
H48 H 0.716683 0.974255 0.568570 0.102 Uiso 1 1 calc R U . . .
C18 C -0.0195(18) 0.6977(15) 0.5358(14) 0.113(10) Uani 1 1 d D U . . .
H18 H -0.065995 0.728921 0.527044 0.136 Uiso 1 1 calc R U . . .
C57 C 0.205(3) 0.6212(19) 0.5488(15) 0.080(7) Uani 1 1 d . U . . .
O8 O 0.6815(19) 0.6574(15) 0.8020(9) 0.105(7) Uani 1 1 d D U . . .
H8A H 0.692715 0.632748 0.839364 0.157 Uiso 1 1 d DR U . . .
H8B H 0.699829 0.705876 0.812799 0.157 Uiso 1 1 d 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
In01 O00F 2.149(19) . ?
In01 O00G 2.206(16) . ?
In01 O00I 2.169(17) . ?
In01 O00J 2.128(16) . ?
In01 O00M 2.12(2) 3_666 ?
In01 O4 2.155(15) 3_666 ?
In02 O00F 2.241(19) . ?
In02 O00K 2.16(2) . ?
In02 O00L 2.23(2) . ?
In02 O00N 2.156(19) . ?
In02 O00P 2.16(2) . ?
In02 O4 2.079(17) . ?
In03 O00F 2.183(18) . ?
In03 O00O 2.07(2) . ?
In03 O00P 2.42(3) . ?
In03 O00R 2.20(2) . ?
In03 O00S 2.18(2) . ?
In03 O3 2.15(2) . ?
In04 In06 3.379(4) . ?
In04 O00F 2.157(18) . ?
In04 O00J 2.079(17) 3_666 ?
In04 O00L 2.22(2) . ?
In04 O00T 2.06(3) . ?
In04 O00W 2.07(2) . ?
In04 O3 2.15(2) . ?
In05 O00L 2.19(2) . ?
In05 O00M 2.16(2) . ?
In05 O00Y 2.19(2) . ?
In05 O011 2.20(3) . ?
In05 O013 2.09(2) . ?
In05 O01P 2.23(2) . ?
In06 O00L 2.15(2) . ?
In06 O00P 2.22(2) . ?
In06 O00U 2.24(3) . ?
In06 O016 2.14(3) . ?
In06 O018 2.28(3) . ?
In06 O3 2.16(3) . ?
Fe2 C11 2.10(3) . ?
Fe2 C19 2.04(3) . ?
Fe2 C21 2.06(3) . ?
Fe2 C24 2.08(2) . ?
Fe2 C27 1.98(3) . ?
Fe2 C30 2.01(3) . ?
Fe2 C33 1.89(3) . ?
Fe2 C36 1.929(19) . ?
Fe2 C49 1.86(3) . ?
Fe2 C48 2.05(3) . ?
Fe1 C3 1.98(4) . ?
Fe1 C4 1.98(3) . ?
Fe1 C8 2.10(3) . ?
Fe1 C10 1.93(3) . ?
Fe1 C13 1.99(4) . ?
Fe1 C14 2.19(3) . ?
Fe1 C15 2.05(4) . ?
Fe1 C16 1.97(4) . ?
Fe1 C25 2.06(4) . ?
Fe1 C41 2.08(4) . ?
Fe3 C5 1.94(2) . ?
Fe3 C7 2.07(2) . ?
Fe3 C9 1.999(19) . ?
Fe3 C12 2.052(18) . ?
Fe3 C22 1.97(2) . ?
Fe3 C23 2.03(2) . ?
Fe3 C26 2.11(2) . ?
Fe3 C35 2.13(2) . ?
Fe3 C37 2.06(2) . ?
Fe3 C38 2.10(2) . ?
Fe4 C43 1.83(2) . ?
Fe4 C44 1.92(3) . ?
Fe4 C47 2.01(3) . ?
Fe4 C51 2.12(3) . ?
Fe4 C54 2.00(3) . ?
Fe4 C55 2.08(3) . ?
Fe4 C58 2.06(3) . ?
Fe4 C45 1.98(3) . ?
Fe4 C17 1.85(3) . ?
Fe4 C18 1.95(3) . ?
Fe0C O00X 2.40(3) . ?
Fe0C O010 2.24(3) . ?
Fe0C O012 2.06(3) . ?
Fe0C O01A 2.26(3) . ?
Fe0C O3 1.96(2) . ?
Fe0C O8 2.207(18) . ?
Fe5 C29 2.05(4) . ?
Fe5 C31 1.96(4) . ?
Fe5 C32 2.07(4) . ?
Fe5 C34 2.15(4) . ?
Fe5 C39 1.94(4) . ?
Fe5 C40 2.11(4) . ?
Fe5 C42 2.04(4) . ?
Fe5 C1 1.86(4) . ?
Fe5 C53 2.17(4) . ?
Fe5 C60 1.95(4) . ?
O00G C6 1.20(3) . ?
O00I C2 1.25(4) . ?
O00K C57 1.20(4) . ?
O00N C20 1.45(4) . ?
O00O C2 1.38(5) . ?
O00R C28 1.05(4) . ?
O00S C6 1.25(4) . ?
O00T C56 1.39(5) . ?
O00U C52 1.38(5) . ?
O00W C61 1.239(18) . ?
O00X C50 1.34(5) . ?
O00Y C57 1.49(5) . ?
O010 C61 1.250(18) . ?
O011 C52 1.25(5) . ?
O012 C28 1.29(5) . ?
O013 C46 1.267(19) . ?
O018 C50 1.17(4) . ?
O01A C56 1.05(5) . ?
O01H C46 1.39(4) . ?
C2 C40 1.31(5) . ?
C3 C10 1.350(18) . ?
C3 C14 1.369(18) . ?
C3 C50 1.562(19) . ?
C4 H4 0.9800 . ?
C4 C10 1.352(19) . ?
C4 C16 1.355(19) . ?
C5 H5 0.9800 . ?
C5 C9 1.387(18) . ?
C5 C22 1.357(18) . ?
C6 C9 1.48(4) . ?
C7 H7 0.9300 . ?
C7 C9 1.381(18) . ?
C7 C23 1.371(18) . ?
C8 H8 0.9300 . ?
C8 C13 1.368(13) . ?
C8 C41 1.367(14) . ?
C10 H10 0.9800 . ?
C11 H11 0.9300 . ?
C11 C21 1.365(14) . ?
C11 C24 1.388(18) . ?
C12 C20 1.45(4) . ?
C12 C37 1.408(17) . ?
C12 C38 1.394(17) . ?
C13 H13 0.9300 . ?
C13 C25 1.414(17) . ?
C14 H14 0.9800 . ?
C14 C16 1.330(19) . ?
C15 C25 1.372(13) . ?
C15 C28 1.57(5) . ?
C15 C41 1.374(18) . ?
C16 H16 0.9800 . ?
C19 H19 0.9300 . ?
C19 C24 1.390(17) . ?
C19 C48 1.399(17) . ?
C20 O6 1.18(4) . ?
C21 H21 0.9300 . ?
C21 C48 1.397(17) . ?
C22 H22 0.9800 . ?
C22 C23 1.373(18) . ?
C23 H23 0.9300 . ?
C24 C46 1.58(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C35 1.408(16) . ?
C26 C37 1.390(17) . ?
C27 H27 0.9300 . ?
C27 C30 1.392(18) . ?
C27 C33 1.372(13) . ?
C29 H29 0.9300 . ?
C29 C39 1.408(17) . ?
C29 C40 1.399(17) . ?
C30 H30 0.9300 . ?
C30 C36 1.363(14) . ?
C31 H31 0.9800 . ?
C31 C42 1.404(17) . ?
C31 C1 1.387(17) . ?
C32 H32 0.9300 . ?
C32 C42 1.373(14) . ?
C32 C60 1.372(18) . ?
C33 H33 0.9800 . ?
C33 C49 1.396(17) . ?
C34 H34 0.9300 . ?
C34 C40 1.390(19) . ?
C34 C53 1.359(19) . ?
C35 H35 0.9300 . ?
C35 C38 1.407(16) . ?
C36 C49 1.384(18) . ?
C36 C61 1.541(18) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9800 . ?
C39 C53 1.378(19) . ?
C41 H41 0.9300 . ?
C42 C56 1.57(5) . ?
C43 C44 1.383(17) . ?
C43 C17 1.404(17) . ?
C43 C57 1.55(5) . ?
C1 H1 0.9800 . ?
C1 C60 1.396(17) . ?
C44 H44 0.9800 . ?
C44 C45 1.379(17) . ?
C47 C54 1.395(17) . ?
C47 C55 1.388(17) . ?
C47 C52 1.54(5) . ?
C49 H49 0.9800 . ?
C51 H51 0.9300 . ?
C51 C55 1.383(17) . ?
C51 C58 1.388(17) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C54 C58 1.391(17) . ?
C55 H55 0.9300 . ?
C58 H58 0.9300 . ?
C60 H60 0.9800 . ?
C45 H45 0.9800 . ?
C45 C18 1.386(17) . ?
C17 H17 0.9800 . ?
C17 C18 1.388(17) . ?
C48 H48 0.9300 . ?
C18 H18 0.9800 . ?
O8 H8A 1.0742 . ?
O8 H8B 1.0754 . ?

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
O00F In01 O00G 91.1(6) . . ?
O00F In01 O00I 94.1(7) . . ?
O00F In01 O4 95.3(7) . 3_666 ?
O00I In01 O00G 88.5(7) . . ?
O00J In01 O00F 98.0(7) . . ?
O00J In01 O00G 87.1(6) . . ?
O00J In01 O00I 167.2(6) . . ?
O00J In01 O4 96.8(7) . 3_666 ?
O00M In01 O00F 169.2(7) 3_666 . ?
O00M In01 O00G 80.0(7) 3_666 . ?
O00M In01 O00I 79.7(7) 3_666 . ?
O00M In01 O00J 87.7(7) 3_666 . ?
O00M In01 O4 93.1(7) 3_666 3_666 ?
O4 In01 O00G 172.0(6) 3_666 . ?
O4 In01 O00I 86.3(7) 3_666 . ?
O00K In02 O00F 174.2(8) . . ?
O00K In02 O00L 94.6(9) . . ?
O00L In02 O00F 83.6(8) . . ?
O00N In02 O00F 93.6(7) . . ?
O00N In02 O00K 87.6(8) . . ?
O00N In02 O00L 173.6(8) . . ?
O00N In02 O00P 91.9(8) . . ?
O00P In02 O00F 86.3(8) . . ?
O00P In02 O00K 88.0(9) . . ?
O00P In02 O00L 82.2(9) . . ?
O4 In02 O00F 95.2(6) . . ?
O4 In02 O00K 90.5(8) . . ?
O4 In02 O00L 95.7(7) . . ?
O4 In02 O00N 90.3(7) . . ?
O4 In02 O00P 177.2(8) . . ?
O00F In03 O00P 81.5(7) . . ?
O00F In03 O00R 171.0(8) . . ?
O00F In03 O00S 99.8(8) . . ?
O00O In03 O00F 97.5(8) . . ?
O00O In03 O00P 178.1(8) . . ?
O00O In03 O00R 89.2(9) . . ?
O00O In03 O00S 95.4(9) . . ?
O00O In03 O3 101.1(10) . . ?
O00R In03 O00P 91.6(8) . . ?
O00S In03 O00P 86.3(8) . . ?
O00S In03 O00R 85.4(9) . . ?
O3 In03 O00F 78.9(8) . . ?
O3 In03 O00P 77.1(9) . . ?
O3 In03 O00R 94.0(9) . . ?
O3 In03 O00S 163.4(10) . . ?
O00F In04 In06 85.5(5) . . ?
O00F In04 O00L 85.9(8) . . ?
O00J In04 In06 134.0(4) 3_666 . ?
O00J In04 O00F 92.2(7) 3_666 . ?
O00J In04 O00L 95.4(7) 3_666 . ?
O00J In04 O3 168.8(8) 3_666 . ?
O00L In04 In06 38.6(6) . . ?
O00T In04 In06 132.6(8) . . ?
O00T In04 O00F 90.1(10) . . ?
O00T In04 O00J 93.3(9) . 3_666 ?
O00T In04 O00L 170.5(10) . . ?
O00T In04 O00W 87.0(11) . . ?
O00T In04 O3 94.2(11) . . ?
O00W In04 In06 93.8(8) . . ?
O00W In04 O00F 175.4(8) . . ?
O00W In04 O00J 91.5(8) . 3_666 ?
O00W In04 O00L 96.4(9) . . ?
O00W In04 O3 97.2(9) . . ?
O3 In04 In06 38.6(7) . . ?
O3 In04 O00F 79.4(8) . . ?
O3 In04 O00L 76.6(9) . . ?
O00L In05 O00Y 101.7(9) . . ?
O00L In05 O011 92.0(9) . . ?
O00L In05 O01P 170.5(9) . . ?
O00M In05 O00L 95.3(8) . . ?
O00M In05 O00Y 87.1(8) . . ?
O00M In05 O011 170.6(8) . . ?
O00M In05 O01P 93.5(9) . . ?
O00Y In05 O011 85.7(9) . . ?
O00Y In05 O01P 82.1(9) . . ?
O011 In05 O01P 79.5(10) . . ?
O013 In05 O00L 89.0(9) . . ?
O013 In05 O00M 102.2(8) . . ?
O013 In05 O00Y 165.2(10) . . ?
O013 In05 O011 83.7(9) . . ?
O013 In05 O01P 85.9(10) . . ?
O00L In06 In04 40.1(6) . . ?
O00L In06 O00P 82.8(8) . . ?
O00L In06 O00U 97.0(9) . . ?
O00L In06 O018 166.7(9) . . ?
O00L In06 O3 78.0(9) . . ?
O00P In06 In04 84.8(6) . . ?
O00P In06 O00U 80.4(10) . . ?
O00P In06 O018 84.2(9) . . ?
O00U In06 In04 136.3(7) . . ?
O00U In06 O018 77.9(10) . . ?
O016 In06 In04 99.8(7) . . ?
O016 In06 O00L 97.5(9) . . ?
O016 In06 O00P 173.3(10) . . ?
O016 In06 O00U 92.9(10) . . ?
O016 In06 O018 95.1(10) . . ?
O016 In06 O3 105.3(10) . . ?
O018 In06 In04 141.1(7) . . ?
O3 In06 In04 38.4(6) . . ?
O3 In06 O00P 81.4(9) . . ?
O3 In06 O00U 161.6(10) . . ?
O3 In06 O018 103.0(9) . . ?
C19 Fe2 C11 65.6(7) . . ?
C19 Fe2 C21 66.3(8) . . ?
C19 Fe2 C24 39.3(6) . . ?
C19 Fe2 C48 39.9(7) . . ?
C21 Fe2 C11 38.3(6) . . ?
C21 Fe2 C24 65.1(8) . . ?
C24 Fe2 C11 38.7(6) . . ?
C27 Fe2 C11 171.9(11) . . ?
C27 Fe2 C19 115.4(10) . . ?
C27 Fe2 C21 134.0(11) . . ?
C27 Fe2 C24 146.7(11) . . ?
C27 Fe2 C30 40.8(7) . . ?
C27 Fe2 C48 109.7(10) . . ?
C30 Fe2 C11 147.0(10) . . ?
C30 Fe2 C19 113.2(10) . . ?
C30 Fe2 C21 174.5(11) . . ?
C30 Fe2 C24 118.3(10) . . ?
C30 Fe2 C48 136.4(11) . . ?
C33 Fe2 C11 132.6(11) . . ?
C33 Fe2 C19 141.8(11) . . ?
C33 Fe2 C21 106.5(10) . . ?
C33 Fe2 C24 171.0(11) . . ?
C33 Fe2 C27 41.5(6) . . ?
C33 Fe2 C30 70.4(7) . . ?
C33 Fe2 C36 71.9(8) . . ?
C33 Fe2 C48 109.8(10) . . ?
C36 Fe2 C11 116.1(10) . . ?
C36 Fe2 C19 136.8(10) . . ?
C36 Fe2 C21 143.7(11) . . ?
C36 Fe2 C24 112.7(9) . . ?
C36 Fe2 C27 69.1(9) . . ?
C36 Fe2 C30 40.4(6) . . ?
C36 Fe2 C48 176.1(11) . . ?
C49 Fe2 C11 108.3(11) . . ?
C49 Fe2 C19 173.6(10) . . ?
C49 Fe2 C21 110.5(11) . . ?
C49 Fe2 C24 134.5(11) . . ?
C49 Fe2 C27 70.9(8) . . ?
C49 Fe2 C30 70.5(8) . . ?
C49 Fe2 C33 43.7(8) . . ?
C49 Fe2 C36 42.8(7) . . ?
C49 Fe2 C48 140.7(12) . . ?
C48 Fe2 C11 65.5(8) . . ?
C48 Fe2 C21 39.7(7) . . ?
C48 Fe2 C24 66.1(7) . . ?
C3 Fe1 C4 66.6(11) . . ?
C3 Fe1 C8 152.8(12) . . ?
C3 Fe1 C13 166.2(12) . . ?
C3 Fe1 C14 37.9(7) . . ?
C3 Fe1 C15 109.5(12) . . ?
C3 Fe1 C16 63.0(11) . . ?
C3 Fe1 C25 128.1(12) . . ?
C3 Fe1 C41 119.3(12) . . ?
C4 Fe1 C8 124.4(12) . . ?
C4 Fe1 C13 114.4(12) . . ?
C4 Fe1 C14 66.1(9) . . ?
C4 Fe1 C15 169.8(12) . . ?
C4 Fe1 C25 135.4(12) . . ?
C4 Fe1 C41 151.4(12) . . ?
C8 Fe1 C14 119.1(11) . . ?
C10 Fe1 C3 40.4(7) . . ?
C10 Fe1 C4 40.4(7) . . ?
C10 Fe1 C8 162.9(11) . . ?
C10 Fe1 C13 131.1(12) . . ?
C10 Fe1 C14 66.3(9) . . ?
C10 Fe1 C15 130.6(12) . . ?
C10 Fe1 C16 66.0(11) . . ?
C10 Fe1 C25 118.5(12) . . ?
C10 Fe1 C41 158.8(12) . . ?
C13 Fe1 C8 39.0(6) . . ?
C13 Fe1 C14 155.9(11) . . ?
C13 Fe1 C15 67.0(10) . . ?
C13 Fe1 C25 40.8(7) . . ?
C13 Fe1 C41 67.0(9) . . ?
C15 Fe1 C8 63.5(10) . . ?
C15 Fe1 C14 117.2(11) . . ?
C15 Fe1 C25 39.0(6) . . ?
C15 Fe1 C41 38.8(7) . . ?
C16 Fe1 C4 40.2(7) . . ?
C16 Fe1 C8 107.7(13) . . ?
C16 Fe1 C13 127.4(12) . . ?
C16 Fe1 C14 36.8(7) . . ?
C16 Fe1 C15 147.7(12) . . ?
C16 Fe1 C25 168.1(12) . . ?
C16 Fe1 C41 114.4(12) . . ?
C25 Fe1 C8 64.6(9) . . ?
C25 Fe1 C14 154.4(11) . . ?
C25 Fe1 C41 65.9(10) . . ?
C41 Fe1 C8 38.1(6) . . ?
C41 Fe1 C14 100.7(12) . . ?
C5 Fe3 C7 67.9(6) . . ?
C5 Fe3 C9 41.2(6) . . ?
C5 Fe3 C12 129.9(9) . . ?
C5 Fe3 C22 40.6(6) . . ?
C5 Fe3 C23 67.1(8) . . ?
C5 Fe3 C26 148.5(9) . . ?
C5 Fe3 C35 116.4(9) . . ?
C5 Fe3 C37 169.4(10) . . ?
C5 Fe3 C38 108.2(8) . . ?
C7 Fe3 C26 133.5(9) . . ?
C7 Fe3 C35 170.3(9) . . ?
C7 Fe3 C38 150.1(9) . . ?
C9 Fe3 C7 39.6(6) . . ?
C9 Fe3 C12 109.7(8) . . ?
C9 Fe3 C23 66.2(9) . . ?
C9 Fe3 C26 170.1(10) . . ?
C9 Fe3 C35 149.1(9) . . ?
C9 Fe3 C37 132.1(9) . . ?
C9 Fe3 C38 117.6(8) . . ?
C12 Fe3 C7 119.2(8) . . ?
C12 Fe3 C26 66.0(6) . . ?
C12 Fe3 C35 65.6(6) . . ?
C12 Fe3 C37 40.0(6) . . ?
C12 Fe3 C38 39.2(6) . . ?
C22 Fe3 C7 67.7(7) . . ?
C22 Fe3 C9 68.3(8) . . ?
C22 Fe3 C12 167.6(9) . . ?
C22 Fe3 C23 40.1(6) . . ?
C22 Fe3 C26 117.9(9) . . ?
C22 Fe3 C35 109.4(8) . . ?
C22 Fe3 C37 149.9(9) . . ?
C22 Fe3 C38 129.8(9) . . ?
C23 Fe3 C7 39.1(6) . . ?
C23 Fe3 C12 151.4(9) . . ?
C23 Fe3 C26 112.9(9) . . ?
C23 Fe3 C35 132.9(9) . . ?
C23 Fe3 C37 120.2(9) . . ?
C23 Fe3 C38 168.8(10) . . ?
C26 Fe3 C35 38.7(6) . . ?
C37 Fe3 C7 112.2(8) . . ?
C37 Fe3 C26 38.9(6) . . ?
C37 Fe3 C35 65.3(6) . . ?
C37 Fe3 C38 66.0(6) . . ?
C38 Fe3 C26 65.4(6) . . ?
C38 Fe3 C35 38.8(6) . . ?
C43 Fe4 C44 43.2(7) . . ?
C43 Fe4 C47 111.9(10) . . ?
C43 Fe4 C51 155.1(13) . . ?
C43 Fe4 C54 129.8(13) . . ?
C43 Fe4 C55 123.6(12) . . ?
C43 Fe4 C58 165.7(14) . . ?
C43 Fe4 C45 71.7(8) . . ?
C43 Fe4 C17 44.8(8) . . ?
C43 Fe4 C18 73.1(9) . . ?
C44 Fe4 C47 122.9(13) . . ?
C44 Fe4 C51 159.9(14) . . ?
C44 Fe4 C54 107.6(12) . . ?
C44 Fe4 C55 159.0(14) . . ?
C44 Fe4 C58 124.3(13) . . ?
C44 Fe4 C45 41.4(8) . . ?
C44 Fe4 C18 71.0(8) . . ?
C47 Fe4 C51 66.1(8) . . ?
C47 Fe4 C55 39.7(7) . . ?
C47 Fe4 C58 67.1(8) . . ?
C54 Fe4 C47 40.7(7) . . ?
C54 Fe4 C51 66.3(7) . . ?
C54 Fe4 C55 66.9(7) . . ?
C54 Fe4 C58 40.0(7) . . ?
C55 Fe4 C51 38.5(7) . . ?
C58 Fe4 C51 38.8(6) . . ?
C58 Fe4 C55 65.5(8) . . ?
C45 Fe4 C47 153.3(15) . . ?
C45 Fe4 C51 122.1(13) . . ?
C45 Fe4 C54 115.6(13) . . ?
C45 Fe4 C55 159.6(14) . . ?
C45 Fe4 C58 102.7(11) . . ?
C17 Fe4 C44 73.3(8) . . ?
C17 Fe4 C47 130.7(13) . . ?
C17 Fe4 C51 116.0(13) . . ?
C17 Fe4 C54 170.7(14) . . ?
C17 Fe4 C55 108.8(12) . . ?
C17 Fe4 C58 147.0(14) . . ?
C17 Fe4 C45 71.5(9) . . ?
C17 Fe4 C18 42.8(8) . . ?
C18 Fe4 C47 164.9(14) . . ?
C18 Fe4 C51 103.1(12) . . ?
C18 Fe4 C54 146.5(15) . . ?
C18 Fe4 C55 125.3(13) . . ?
C18 Fe4 C58 111.8(13) . . ?
C18 Fe4 C45 41.3(7) . . ?
O010 Fe0C O00X 87.8(10) . . ?
O010 Fe0C O01A 87.0(10) . . ?
O012 Fe0C O00X 82.9(10) . . ?
O012 Fe0C O010 170.5(10) . . ?
O012 Fe0C O01A 102.4(11) . . ?
O012 Fe0C O8 82.3(11) . . ?
O01A Fe0C O00X 174.3(11) . . ?
O3 Fe0C O00X 91.0(11) . . ?
O3 Fe0C O010 88.1(9) . . ?
O3 Fe0C O012 90.4(10) . . ?
O3 Fe0C O01A 91.3(11) . . ?
O3 Fe0C O8 152.0(12) . . ?
O8 Fe0C O00X 61.3(11) . . ?
O8 Fe0C O010 94.8(11) . . ?
O8 Fe0C O01A 116.6(11) . . ?
C29 Fe5 C32 115.8(13) . . ?
C29 Fe5 C34 64.7(10) . . ?
C29 Fe5 C40 39.3(7) . . ?
C29 Fe5 C53 64.3(10) . . ?
C31 Fe5 C29 165.3(13) . . ?
C31 Fe5 C32 68.1(10) . . ?
C31 Fe5 C34 102.8(13) . . ?
C31 Fe5 C40 126.1(13) . . ?
C31 Fe5 C42 41.1(7) . . ?
C31 Fe5 C53 110.9(13) . . ?
C32 Fe5 C34 139.7(12) . . ?
C32 Fe5 C40 114.7(13) . . ?
C32 Fe5 C53 176.4(12) . . ?
C34 Fe5 C53 36.7(7) . . ?
C39 Fe5 C29 41.2(8) . . ?
C39 Fe5 C31 142.8(13) . . ?
C39 Fe5 C32 143.8(13) . . ?
C39 Fe5 C34 65.4(11) . . ?
C39 Fe5 C40 67.2(10) . . ?
C39 Fe5 C42 172.1(13) . . ?
C39 Fe5 C53 38.7(8) . . ?
C39 Fe5 C60 119.4(13) . . ?
C40 Fe5 C34 38.0(7) . . ?
C40 Fe5 C53 62.9(11) . . ?
C42 Fe5 C29 132.8(13) . . ?
C42 Fe5 C32 39.0(6) . . ?
C42 Fe5 C34 108.2(13) . . ?
C42 Fe5 C40 105.0(13) . . ?
C42 Fe5 C53 138.0(13) . . ?
C1 Fe5 C29 151.7(13) . . ?
C1 Fe5 C31 42.6(8) . . ?
C1 Fe5 C32 69.9(10) . . ?
C1 Fe5 C34 130.5(13) . . ?
C1 Fe5 C39 117.2(13) . . ?
C1 Fe5 C40 166.8(14) . . ?
C1 Fe5 C42 70.3(11) . . ?
C1 Fe5 C53 111.9(13) . . ?
C1 Fe5 C60 42.9(8) . . ?
C60 Fe5 C29 122.7(13) . . ?
C60 Fe5 C31 69.9(11) . . ?
C60 Fe5 C32 39.8(7) . . ?
C60 Fe5 C34 172.6(13) . . ?
C60 Fe5 C40 147.7(13) . . ?
C60 Fe5 C42 67.5(11) . . ?
C60 Fe5 C53 143.6(13) . . ?
In01 O00F In02 120.9(9) . . ?
In01 O00F In03 110.4(8) . . ?
In01 O00F In04 127.7(9) . . ?
In03 O00F In02 98.0(7) . . ?
In04 O00F In02 95.1(7) . . ?
In04 O00F In03 99.1(7) . . ?
C6 O00G In01 143(2) . . ?
C2 O00I In01 141(2) . . ?
In04 O00J In01 131.2(9) 3_666 . ?
C57 O00K In02 133(2) . . ?
In04 O00L In02 93.6(8) . . ?
In05 O00L In02 111.0(10) . . ?
In05 O00L In04 129.8(11) . . ?
In06 O00L In02 97.3(8) . . ?
In06 O00L In04 101.3(9) . . ?
In06 O00L In05 117.1(11) . . ?
In01 O00M In05 127.2(10) 3_666 . ?
C20 O00N In02 117.6(18) . . ?
C2 O00O In03 135(2) . . ?
In02 O00P In03 93.4(8) . . ?
In02 O00P In06 97.3(9) . . ?
In06 O00P In03 94.7(9) . . ?
C28 O00R In03 117(3) . . ?
C6 O00S In03 125(2) . . ?
C56 O00T In04 126(3) . . ?
C52 O00U In06 119(3) . . ?
C61 O00W In04 130(2) . . ?
C50 O00X Fe0C 125(2) . . ?
C57 O00Y In05 123.7(19) . . ?
C61 O010 Fe0C 124(2) . . ?
C52 O011 In05 134(3) . . ?
C28 O012 Fe0C 144(3) . . ?
C46 O013 In05 117(2) . . ?
C50 O018 In06 109(2) . . ?
C56 O01A Fe0C 140(3) . . ?
O00I C2 O00O 117(3) . . ?
O00I C2 C40 127(4) . . ?
C40 C2 O00O 115(4) . . ?
C10 C3 Fe1 68(2) . . ?
C10 C3 C14 112.9(18) . . ?
C10 C3 C50 123(2) . . ?
C14 C3 Fe1 80(2) . . ?
C14 C3 C50 124(2) . . ?
C50 C3 Fe1 121(2) . . ?
Fe1 C4 H4 128.3 . . ?
C10 C4 Fe1 68.0(19) . . ?
C10 C4 H4 128.3 . . ?
C10 C4 C16 103.4(18) . . ?
C16 C4 Fe1 69(2) . . ?
C16 C4 H4 128.3 . . ?
Fe3 C5 H5 125.6 . . ?
C9 C5 Fe3 71.8(10) . . ?
C9 C5 H5 125.6 . . ?
C22 C5 Fe3 71.1(9) . . ?
C22 C5 H5 125.6 . . ?
C22 C5 C9 108.7(16) . . ?
O00G C6 O00S 126(3) . . ?
O00G C6 C9 114(3) . . ?
O00S C6 C9 118(3) . . ?
Fe3 C7 H7 128.3 . . ?
C9 C7 Fe3 67.5(9) . . ?
C9 C7 H7 126.9 . . ?
C23 C7 Fe3 68.8(9) . . ?
C23 C7 H7 126.9 . . ?
C23 C7 C9 106.1(15) . . ?
Fe1 C8 H8 130.7 . . ?
C13 C8 Fe1 66(2) . . ?
C13 C8 H8 124.7 . . ?
C41 C8 Fe1 70(2) . . ?
C41 C8 H8 124.7 . . ?
C41 C8 C13 110.6(13) . . ?
C5 C9 Fe3 67.0(11) . . ?
C5 C9 C6 125(2) . . ?
C6 C9 Fe3 125.3(9) . . ?
C7 C9 Fe3 72.9(11) . . ?
C7 C9 C5 108.1(17) . . ?
C7 C9 C6 127(2) . . ?
Fe1 C10 H10 126.4 . . ?
C3 C10 Fe1 72(2) . . ?
C3 C10 C4 107.0(17) . . ?
C3 C10 H10 126.4 . . ?
C4 C10 Fe1 72(2) . . ?
C4 C10 H10 126.4 . . ?
Fe2 C11 H11 126.3 . . ?
C21 C11 Fe2 69.4(16) . . ?
C21 C11 H11 125.8 . . ?
C21 C11 C24 108.3(13) . . ?
C24 C11 Fe2 70.0(13) . . ?
C24 C11 H11 125.8 . . ?
C20 C12 Fe3 123.2(8) . . ?
C37 C12 Fe3 70.3(9) . . ?
C37 C12 C20 123(2) . . ?
C38 C12 Fe3 72.1(9) . . ?
C38 C12 C20 129(2) . . ?
C38 C12 C37 107.9(11) . . ?
Fe1 C13 H13 117.7 . . ?
C8 C13 Fe1 75(2) . . ?
C8 C13 H13 127.0 . . ?
C8 C13 C25 106.1(12) . . ?
C25 C13 Fe1 73(2) . . ?
C25 C13 H13 127.0 . . ?
Fe1 C14 H14 130.0 . . ?
C3 C14 Fe1 62.6(18) . . ?
C3 C14 H14 130.0 . . ?
C16 C14 Fe1 62(2) . . ?
C16 C14 C3 99.5(17) . . ?
C16 C14 H14 130.0 . . ?
C25 C15 Fe1 71(2) . . ?
C25 C15 C28 123(3) . . ?
C25 C15 C41 110.4(14) . . ?
C28 C15 Fe1 126(3) . . ?
C41 C15 Fe1 72(2) . . ?
C41 C15 C28 127(3) . . ?
Fe1 C16 H16 121.8 . . ?
C4 C16 Fe1 70(2) . . ?
C4 C16 H16 121.8 . . ?
C14 C16 Fe1 81(2) . . ?
C14 C16 C4 116(2) . . ?
C14 C16 H16 121.8 . . ?
Fe2 C19 H19 123.5 . . ?
C24 C19 Fe2 71.9(12) . . ?
C24 C19 H19 126.1 . . ?
C24 C19 C48 107.8(12) . . ?
C48 C19 Fe2 70.2(12) . . ?
C48 C19 H19 126.1 . . ?
O00N C20 C12 111(3) . . ?
O6 C20 O00N 124(3) . . ?
O6 C20 C12 124(3) . . ?
Fe2 C21 H21 124.1 . . ?
C11 C21 Fe2 72.3(16) . . ?
C11 C21 H21 125.6 . . ?
C11 C21 C48 108.9(13) . . ?
C48 C21 Fe2 69.6(15) . . ?
C48 C21 H21 125.6 . . ?
Fe3 C22 H22 126.6 . . ?
C5 C22 Fe3 68.3(9) . . ?
C5 C22 H22 126.6 . . ?
C5 C22 C23 106.8(16) . . ?
C23 C22 Fe3 72.0(11) . . ?
C23 C22 H22 126.6 . . ?
Fe3 C23 H23 126.8 . . ?
C7 C23 Fe3 72.1(10) . . ?
C7 C23 C22 110.2(18) . . ?
C7 C23 H23 124.9 . . ?
C22 C23 Fe3 67.8(11) . . ?
C22 C23 H23 124.9 . . ?
C11 C24 Fe2 71.3(14) . . ?
C11 C24 C19 108.0(13) . . ?
C11 C24 C46 125(2) . . ?
C19 C24 Fe2 68.8(13) . . ?
C19 C24 C46 127(2) . . ?
C46 C24 Fe2 125.3(15) . . ?
Fe1 C25 H25 127.9 . . ?
C13 C25 Fe1 66.7(19) . . ?
C13 C25 H25 126.9 . . ?
C15 C25 Fe1 70(2) . . ?
C15 C25 C13 106.2(12) . . ?
C15 C25 H25 126.9 . . ?
Fe3 C26 H26 125.5 . . ?
C35 C26 Fe3 71.5(9) . . ?
C35 C26 H26 126.0 . . ?
C37 C26 Fe3 68.6(8) . . ?
C37 C26 H26 126.0 . . ?
C37 C26 C35 108.1(10) . . ?
Fe2 C27 H27 129.1 . . ?
C30 C27 Fe2 71.0(11) . . ?
C30 C27 H27 125.4 . . ?
C33 C27 Fe2 66.0(12) . . ?
C33 C27 H27 125.4 . . ?
C33 C27 C30 109.1(14) . . ?
O00R C28 O012 123(4) . . ?
O00R C28 C15 116(4) . . ?
O012 C28 C15 113(3) . . ?
Fe5 C29 H29 126.6 . . ?
C39 C29 Fe5 65(2) . . ?
C39 C29 H29 126.8 . . ?
C40 C29 Fe5 73(2) . . ?
C40 C29 H29 126.8 . . ?
C40 C29 C39 106.4(12) . . ?
Fe2 C30 H30 130.5 . . ?
C27 C30 Fe2 68.1(9) . . ?
C27 C30 H30 126.4 . . ?
C36 C30 Fe2 66.5(10) . . ?
C36 C30 C27 107.1(13) . . ?
C36 C30 H30 126.4 . . ?
Fe5 C31 H31 126.3 . . ?
C42 C31 Fe5 73(2) . . ?
C42 C31 H31 126.3 . . ?
C1 C31 Fe5 65(2) . . ?
C1 C31 H31 126.3 . . ?
C1 C31 C42 107.3(11) . . ?
Fe5 C32 H32 130.6 . . ?
C42 C32 Fe5 69(2) . . ?
C42 C32 H32 126.1 . . ?
C60 C32 Fe5 65.5(19) . . ?
C60 C32 H32 126.1 . . ?
C60 C32 C42 107.8(12) . . ?
Fe2 C33 H33 126.5 . . ?
C27 C33 Fe2 72.5(12) . . ?
C27 C33 H33 126.5 . . ?
C27 C33 C49 107.0(12) . . ?
C49 C33 Fe2 66.8(10) . . ?
C49 C33 H33 126.5 . . ?
Fe5 C34 H34 124.2 . . ?
C40 C34 Fe5 69(2) . . ?
C40 C34 H34 125.7 . . ?
C53 C34 Fe5 72(2) . . ?
C53 C34 H34 125.7 . . ?
C53 C34 C40 108.6(17) . . ?
Fe3 C35 H35 126.5 . . ?
C26 C35 Fe3 69.7(9) . . ?
C26 C35 H35 126.2 . . ?
C38 C35 Fe3 69.2(8) . . ?
C38 C35 C26 107.6(10) . . ?
C38 C35 H35 126.2 . . ?
C30 C36 Fe2 73.1(11) . . ?
C30 C36 C49 109.1(14) . . ?
C30 C36 C61 130(2) . . ?
C49 C36 Fe2 65.8(12) . . ?
C49 C36 C61 121(2) . . ?
C61 C36 Fe2 126.6(8) . . ?
Fe3 C37 H37 123.5 . . ?
C12 C37 Fe3 69.7(8) . . ?
C12 C37 H37 125.9 . . ?
C26 C37 Fe3 72.5(8) . . ?
C26 C37 C12 108.3(11) . . ?
C26 C37 H37 125.9 . . ?
Fe3 C38 H38 125.0 . . ?
C12 C38 Fe3 68.6(8) . . ?
C12 C38 C35 108.1(10) . . ?
C12 C38 H38 125.9 . . ?
C35 C38 Fe3 72.0(8) . . ?
C35 C38 H38 125.9 . . ?
Fe5 C39 H39 125.3 . . ?
C29 C39 Fe5 74(2) . . ?
C29 C39 H39 125.3 . . ?
C53 C39 Fe5 79(2) . . ?
C53 C39 C29 107.5(15) . . ?
C53 C39 H39 125.3 . . ?
C2 C40 Fe5 119(3) . . ?
C2 C40 C29 122(3) . . ?
C2 C40 C34 131(3) . . ?
C29 C40 Fe5 68(2) . . ?
C34 C40 Fe5 73(2) . . ?
C34 C40 C29 107.6(15) . . ?
Fe1 C41 H41 123.8 . . ?
C8 C41 Fe1 71(2) . . ?
C8 C41 C15 105.7(13) . . ?
C8 C41 H41 127.2 . . ?
C15 C41 Fe1 69(2) . . ?
C15 C41 H41 127.2 . . ?
C31 C42 Fe5 66.3(19) . . ?
C31 C42 C56 117(3) . . ?
C32 C42 Fe5 72(2) . . ?
C32 C42 C31 108.5(12) . . ?
C32 C42 C56 134(3) . . ?
C56 C42 Fe5 121(3) . . ?
C44 C43 Fe4 71.7(13) . . ?
C44 C43 C17 107.7(11) . . ?
C44 C43 C57 112(3) . . ?
C17 C43 Fe4 68.3(13) . . ?
C17 C43 C57 140(3) . . ?
C57 C43 Fe4 124.7(10) . . ?
Fe5 C1 H1 126.2 . . ?
C31 C1 Fe5 73(2) . . ?
C31 C1 H1 126.2 . . ?
C31 C1 C60 107.2(12) . . ?
C60 C1 Fe5 72(2) . . ?
C60 C1 H1 126.2 . . ?
Fe4 C44 H44 125.8 . . ?
C43 C44 Fe4 65.0(12) . . ?
C43 C44 H44 125.8 . . ?
C45 C44 Fe4 71.9(10) . . ?
C45 C44 C43 108.3(11) . . ?
C45 C44 H44 125.8 . . ?
C54 C47 Fe4 69.3(13) . . ?
C54 C47 C52 131(3) . . ?
C55 C47 Fe4 72.8(13) . . ?
C55 C47 C54 107.6(11) . . ?
C55 C47 C52 122(3) . . ?
C52 C47 Fe4 123.5(10) . . ?
Fe2 C49 H49 126.2 . . ?
C33 C49 Fe2 69.5(10) . . ?
C33 C49 H49 126.2 . . ?
C36 C49 Fe2 71.4(11) . . ?
C36 C49 C33 107.6(14) . . ?
C36 C49 H49 126.2 . . ?
O00X C50 C3 109(3) . . ?
O018 C50 O00X 124(3) . . ?
O018 C50 C3 125(3) . . ?
Fe4 C51 H51 127.6 . . ?
C55 C51 Fe4 69.2(11) . . ?
C55 C51 H51 126.1 . . ?
C55 C51 C58 107.9(11) . . ?
C58 C51 Fe4 68.7(12) . . ?
C58 C51 H51 126.1 . . ?
Fe5 C53 H53 132.8 . . ?
C34 C53 Fe5 71(2) . . ?
C34 C53 C39 108.4(18) . . ?
C34 C53 H53 125.8 . . ?
C39 C53 Fe5 62(2) . . ?
C39 C53 H53 125.8 . . ?
Fe4 C54 H54 123.0 . . ?
C47 C54 Fe4 70.0(12) . . ?
C47 C54 H54 126.1 . . ?
C58 C54 Fe4 72.5(11) . . ?
C58 C54 C47 107.8(11) . . ?
C58 C54 H54 126.1 . . ?
Fe4 C55 H55 126.0 . . ?
C47 C55 Fe4 67.5(12) . . ?
C47 C55 H55 125.7 . . ?
C51 C55 Fe4 72.3(11) . . ?
C51 C55 C47 108.6(11) . . ?
C51 C55 H55 125.7 . . ?
O00T C56 C42 107(3) . . ?
O01A C56 O00T 125(4) . . ?
O01A C56 C42 127(4) . . ?
Fe4 C58 H58 125.6 . . ?
C51 C58 Fe4 72.6(13) . . ?
C51 C58 C54 108.2(11) . . ?
C51 C58 H58 125.9 . . ?
C54 C58 Fe4 67.5(11) . . ?
C54 C58 H58 125.9 . . ?
Fe5 C60 H60 125.5 . . ?
C32 C60 Fe5 75(2) . . ?
C32 C60 C1 109.0(14) . . ?
C32 C60 H60 125.5 . . ?
C1 C60 Fe5 65(2) . . ?
C1 C60 H60 125.5 . . ?
O00W C61 O010 131(3) . . ?
O00W C61 C36 115(2) . . ?
O010 C61 C36 114(2) . . ?
In02 O4 In01 128.8(8) . 3_666 ?
In03 O3 In04 100.2(10) . . ?
In03 O3 In06 104.7(11) . . ?
In04 O3 In06 103.0(10) . . ?
Fe0C O3 In03 118.0(12) . . ?
Fe0C O3 In04 118.4(12) . . ?
Fe0C O3 In06 110.7(12) . . ?
O013 C46 O01H 129(3) . . ?
O013 C46 C24 119(3) . . ?
O01H C46 C24 111(2) . . ?
Fe4 C45 H45 125.6 . . ?
C44 C45 Fe4 66.7(10) . . ?
C44 C45 H45 125.6 . . ?
C44 C45 C18 108.5(11) . . ?
C18 C45 Fe4 67.9(13) . . ?
C18 C45 H45 125.6 . . ?
O00U C52 C47 119(4) . . ?
O011 C52 O00U 123(4) . . ?
O011 C52 C47 117(4) . . ?
Fe4 C17 H17 126.2 . . ?
C43 C17 Fe4 66.8(11) . . ?
C43 C17 H17 126.2 . . ?
C18 C17 Fe4 72.3(11) . . ?
C18 C17 C43 107.6(11) . . ?
C18 C17 H17 126.2 . . ?
Fe2 C48 H48 124.6 . . ?
C19 C48 Fe2 69.8(11) . . ?
C19 C48 H48 126.5 . . ?
C21 C48 Fe2 70.7(15) . . ?
C21 C48 C19 107.0(11) . . ?
C21 C48 H48 126.5 . . ?
Fe4 C18 H18 125.9 . . ?
C45 C18 Fe4 70.8(13) . . ?
C45 C18 C17 108.0(11) . . ?
C45 C18 H18 125.9 . . ?
C17 C18 Fe4 64.9(11) . . ?
C17 C18 H18 125.9 . . ?
O00K C57 O00Y 119(3) . . ?
O00K C57 C43 134(4) . . ?
O00Y C57 C43 104(3) . . ?
Fe0C O8 H8A 126.8 . . ?
Fe0C O8 H8B 131.7 . . ?
H8A O8 H8B 101.5 . . ?

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
In01 O00G C6 O00S 23(5) . . . . ?
In01 O00G C6 C9 -175.6(15) . . . . ?
In01 O00I C2 O00O 21(6) . . . . ?
In01 O00I C2 C40 -174(3) . . . . ?
In02 O00K C57 O00Y -23(5) . . . . ?
In02 O00K C57 C43 177.0(15) . . . . ?
In02 O00N C20 C12 173.8(9) . . . . ?
In02 O00N C20 O6 -7(4) . . . . ?
In03 O00O C2 O00I -17(5) . . . . ?
In03 O00O C2 C40 176(3) . . . . ?
In03 O00R C28 O012 37(6) . . . . ?
In03 O00R C28 C15 -175(2) . . . . ?
In03 O00S C6 O00G -21(4) . . . . ?
In03 O00S C6 C9 178.2(11) . . . . ?
In04 O00T C56 O01A 4(7) . . . . ?
In04 O00T C56 C42 -168(2) . . . . ?
In04 O00W C61 O010 -4(5) . . . . ?
In04 O00W C61 C36 168.9(14) . . . . ?
In05 O00Y C57 O00K -39(4) . . . . ?
In05 O00Y C57 C43 126.1(17) . . . . ?
In05 O011 C52 O00U 53(6) . . . . ?
In05 O011 C52 C47 -120(3) . . . . ?
In05 O013 C46 O01H -21(5) . . . . ?
In05 O013 C46 C24 171.0(17) . . . . ?
In06 O00U C52 O011 9(5) . . . . ?
In06 O00U C52 C47 -176.9(13) . . . . ?
In06 O018 C50 O00X 16(5) . . . . ?
In06 O018 C50 C3 175(3) . . . . ?
Fe2 C11 C21 C48 60(2) . . . . ?
Fe2 C11 C24 C19 -59.2(15) . . . . ?
Fe2 C11 C24 C46 120(2) . . . . ?
Fe2 C19 C24 C11 60.8(17) . . . . ?
Fe2 C19 C24 C46 -119(2) . . . . ?
Fe2 C19 C48 C21 -61.3(17) . . . . ?
Fe2 C21 C48 C19 60.7(14) . . . . ?
Fe2 C24 C46 O013 82(3) . . . . ?
Fe2 C24 C46 O01H -89(3) . . . . ?
Fe2 C27 C30 C36 -55.0(10) . . . . ?
Fe2 C27 C33 C49 58.1(8) . . . . ?
Fe2 C30 C36 C49 -56.0(9) . . . . ?
Fe2 C30 C36 C61 124.0(9) . . . . ?
Fe2 C33 C49 C36 61.6(11) . . . . ?
Fe2 C36 C49 C33 -60.4(10) . . . . ?
Fe2 C36 C61 O00W 95(3) . . . . ?
Fe2 C36 C61 O010 -92(3) . . . . ?
Fe1 C3 C10 C4 63(3) . . . . ?
Fe1 C3 C14 C16 -52(3) . . . . ?
Fe1 C3 C50 O00X -101(3) . . . . ?
Fe1 C3 C50 O018 97(4) . . . . ?
Fe1 C4 C10 C3 -63(3) . . . . ?
Fe1 C4 C16 C14 69(3) . . . . ?
Fe1 C8 C13 C25 66(3) . . . . ?
Fe1 C8 C41 C15 -61(3) . . . . ?
Fe1 C13 C25 C15 59(3) . . . . ?
Fe1 C14 C16 C4 -63(3) . . . . ?
Fe1 C15 C25 C13 -57(3) . . . . ?
Fe1 C15 C28 O00R -72(5) . . . . ?
Fe1 C15 C28 O012 79(4) . . . . ?
Fe1 C15 C41 C8 63(3) . . . . ?
Fe3 C5 C9 C6 -118.1(9) . . . . ?
Fe3 C5 C9 C7 61.7(9) . . . . ?
Fe3 C5 C22 C23 -62.2(8) . . . . ?
Fe3 C7 C9 C5 -58.0(8) . . . . ?
Fe3 C7 C9 C6 121.7(10) . . . . ?
Fe3 C7 C23 C22 57.2(8) . . . . ?
Fe3 C12 C20 O00N 89(2) . . . . ?
Fe3 C12 C20 O6 -90(3) . . . . ?
Fe3 C12 C37 C26 -62.7(8) . . . . ?
Fe3 C12 C38 C35 61.5(8) . . . . ?
Fe3 C22 C23 C7 -59.7(7) . . . . ?
Fe3 C26 C35 C38 -59.0(6) . . . . ?
Fe3 C26 C37 C12 60.8(8) . . . . ?
Fe3 C35 C38 C12 -59.4(8) . . . . ?
Fe4 C43 C44 C45 59.1(10) . . . . ?
Fe4 C43 C17 C18 -61.2(12) . . . . ?
Fe4 C43 C57 O00K 67(5) . . . . ?
Fe4 C43 C57 O00Y -95(3) . . . . ?
Fe4 C44 C45 C18 54.9(12) . . . . ?
Fe4 C47 C54 C58 -63.1(11) . . . . ?
Fe4 C47 C55 C51 60.9(11) . . . . ?
Fe4 C47 C52 O00U -95(4) . . . . ?
Fe4 C47 C52 O011 80(4) . . . . ?
Fe4 C51 C55 C47 -58.0(12) . . . . ?
Fe4 C51 C58 C54 58.3(9) . . . . ?
Fe4 C54 C58 C51 -61.5(12) . . . . ?
Fe4 C45 C18 C17 54.2(9) . . . . ?
Fe4 C17 C18 C45 -57.8(12) . . . . ?
Fe0C O00X C50 O018 -77(5) . . . . ?
Fe0C O00X C50 C3 121(3) . . . . ?
Fe0C O010 C61 O00W 41(5) . . . . ?
Fe0C O010 C61 C36 -131.4(16) . . . . ?
Fe0C O012 C28 O00R 21(8) . . . . ?
Fe0C O012 C28 C15 -127(4) . . . . ?
Fe0C O01A C56 O00T 30(8) . . . . ?
Fe0C O01A C56 C42 -159(3) . . . . ?
Fe5 C29 C39 C53 73(3) . . . . ?
Fe5 C29 C40 C2 111(4) . . . . ?
Fe5 C29 C40 C34 -62(3) . . . . ?
Fe5 C31 C42 C32 -59(3) . . . . ?
Fe5 C31 C42 C56 114(3) . . . . ?
Fe5 C31 C1 C60 64(3) . . . . ?
Fe5 C32 C42 C31 56(3) . . . . ?
Fe5 C32 C42 C56 -116(5) . . . . ?
Fe5 C32 C60 C1 -56(3) . . . . ?
Fe5 C34 C40 C2 -113(5) . . . . ?
Fe5 C34 C40 C29 59(3) . . . . ?
Fe5 C34 C53 C39 -50(3) . . . . ?
Fe5 C39 C53 C34 56(3) . . . . ?
Fe5 C42 C56 O00T -101(3) . . . . ?
Fe5 C42 C56 O01A 87(5) . . . . ?
Fe5 C1 C60 C32 62(3) . . . . ?
O00G C6 C9 Fe3 -75(3) . . . . ?
O00G C6 C9 C5 10(2) . . . . ?
O00G C6 C9 C7 -170(2) . . . . ?
O00I C2 C40 Fe5 80(5) . . . . ?
O00I C2 C40 C29 -1(7) . . . . ?
O00I C2 C40 C34 171(4) . . . . ?
O00O C2 C40 Fe5 -115(3) . . . . ?
O00O C2 C40 C29 164(4) . . . . ?
O00O C2 C40 C34 -24(7) . . . . ?
O00S C6 C9 Fe3 88(3) . . . . ?
O00S C6 C9 C5 173(2) . . . . ?
O00S C6 C9 C7 -7(2) . . . . ?
C3 C14 C16 Fe1 52(3) . . . . ?
C3 C14 C16 C4 -11(5) . . . . ?
C5 C22 C23 Fe3 59.8(6) . . . . ?
C5 C22 C23 C7 0.0(3) . . . . ?
C8 C13 C25 Fe1 -68(3) . . . . ?
C8 C13 C25 C15 -9(5) . . . . ?
C9 C5 C22 Fe3 62.2(9) . . . . ?
C9 C5 C22 C23 0.1(3) . . . . ?
C9 C7 C23 Fe3 -57.3(9) . . . . ?
C9 C7 C23 C22 -0.1(5) . . . . ?
C10 C3 C14 Fe1 61(3) . . . . ?
C10 C3 C14 C16 9(4) . . . . ?
C10 C3 C50 O00X 176(4) . . . . ?
C10 C3 C50 O018 15(6) . . . . ?
C10 C4 C16 Fe1 -60(2) . . . . ?
C10 C4 C16 C14 9(5) . . . . ?
C11 Fe2 C33 C27 -172.1(15) . . . . ?
C11 Fe2 C33 C49 69.9(15) . . . . ?
C11 Fe2 C49 C33 -133.3(12) . . . . ?
C11 Fe2 C49 C36 108.9(13) . . . . ?
C11 C21 C48 Fe2 -62(2) . . . . ?
C11 C21 C48 C19 -1(3) . . . . ?
C11 C24 C46 O013 -9(4) . . . . ?
C11 C24 C46 O01H -180(3) . . . . ?
C13 C8 C41 Fe1 53(3) . . . . ?
C13 C8 C41 C15 -8(5) . . . . ?
C14 C3 C10 Fe1 -67(3) . . . . ?
C14 C3 C10 C4 -4(5) . . . . ?
C14 C3 C50 O00X -2(5) . . . . ?
C14 C3 C50 O018 -164(4) . . . . ?
C16 C4 C10 Fe1 61(3) . . . . ?
C16 C4 C10 C3 -2(4) . . . . ?
C19 Fe2 C33 C27 -66.9(18) . . . . ?
C19 Fe2 C33 C49 175.1(17) . . . . ?
C19 C24 C46 O013 170(3) . . . . ?
C19 C24 C46 O01H 0(3) . . . . ?
C20 C12 C37 Fe3 -117.5(9) . . . . ?
C20 C12 C37 C26 179.8(4) . . . . ?
C20 C12 C38 Fe3 118.7(9) . . . . ?
C20 C12 C38 C35 -179.8(5) . . . . ?
C21 Fe2 C33 C27 -139.3(14) . . . . ?
C21 Fe2 C33 C49 102.7(13) . . . . ?
C21 Fe2 C49 C33 -92.7(12) . . . . ?
C21 Fe2 C49 C36 149.5(12) . . . . ?
C21 C11 C24 Fe2 59(2) . . . . ?
C21 C11 C24 C19 0(3) . . . . ?
C21 C11 C24 C46 179(2) . . . . ?
C22 C5 C9 Fe3 -61.8(8) . . . . ?
C22 C5 C9 C6 -179.9(4) . . . . ?
C22 C5 C9 C7 -0.2(5) . . . . ?
C23 C7 C9 Fe3 58.2(8) . . . . ?
C23 C7 C9 C5 0.2(6) . . . . ?
C23 C7 C9 C6 179.9(5) . . . . ?
C24 Fe2 C49 C33 -167.5(14) . . . . ?
C24 Fe2 C49 C36 74.7(16) . . . . ?
C24 C11 C21 Fe2 -59(2) . . . . ?
C24 C11 C21 C48 1(3) . . . . ?
C24 C19 C48 Fe2 62.4(14) . . . . ?
C24 C19 C48 C21 1.2(19) . . . . ?
C25 C15 C28 O00R 18(6) . . . . ?
C25 C15 C28 O012 169(4) . . . . ?
C25 C15 C41 Fe1 -61(3) . . . . ?
C25 C15 C41 C8 2(5) . . . . ?
C26 C35 C38 Fe3 59.3(8) . . . . ?
C26 C35 C38 C12 -0.02(16) . . . . ?
C27 Fe2 C33 C49 -118.0(11) . . . . ?
C27 Fe2 C49 C33 38.2(7) . . . . ?
C27 Fe2 C49 C36 -79.6(12) . . . . ?
C27 C30 C36 Fe2 56.0(9) . . . . ?
C27 C30 C36 C49 0.0(4) . . . . ?
C27 C30 C36 C61 -180.0(3) . . . . ?
C27 C33 C49 Fe2 -61.7(11) . . . . ?
C27 C33 C49 C36 -0.2(7) . . . . ?
C28 C15 C25 Fe1 -121(4) . . . . ?
C28 C15 C25 C13 -178(4) . . . . ?
C28 C15 C41 Fe1 122(4) . . . . ?
C28 C15 C41 C8 -176(4) . . . . ?
C29 Fe5 C1 C31 -174(3) . . . . ?
C29 Fe5 C1 C60 71(3) . . . . ?
C29 C39 C53 Fe5 -69(3) . . . . ?
C29 C39 C53 C34 -13(5) . . . . ?
C30 Fe2 C33 C27 36.0(9) . . . . ?
C30 Fe2 C33 C49 -82.0(10) . . . . ?
C30 Fe2 C49 C33 81.6(9) . . . . ?
C30 Fe2 C49 C36 -36.2(8) . . . . ?
C30 C27 C33 Fe2 -57.9(8) . . . . ?
C30 C27 C33 C49 0.2(7) . . . . ?
C30 C36 C49 Fe2 60.5(9) . . . . ?
C30 C36 C49 C33 0.1(5) . . . . ?
C30 C36 C61 O00W -4(3) . . . . ?
C30 C36 C61 O010 170(3) . . . . ?
C31 Fe5 C1 C60 -115(2) . . . . ?
C31 C42 C56 O00T -178(4) . . . . ?
C31 C42 C56 O01A 10(7) . . . . ?
C31 C1 C60 Fe5 -65(3) . . . . ?
C31 C1 C60 C32 -3(5) . . . . ?
C32 Fe5 C1 C31 79.1(14) . . . . ?
C32 Fe5 C1 C60 -36.1(13) . . . . ?
C32 C42 C56 O00T -7(7) . . . . ?
C32 C42 C56 O01A -179(5) . . . . ?
C33 Fe2 C49 C36 -117.8(13) . . . . ?
C33 C27 C30 Fe2 54.9(11) . . . . ?
C33 C27 C30 C36 -0.1(5) . . . . ?
C34 Fe5 C1 C31 -60(2) . . . . ?
C34 Fe5 C1 C60 -175.2(18) . . . . ?
C35 C26 C37 Fe3 -60.9(8) . . . . ?
C35 C26 C37 C12 -0.07(18) . . . . ?
C36 Fe2 C33 C27 78.7(11) . . . . ?
C36 Fe2 C33 C49 -39.3(9) . . . . ?
C36 Fe2 C49 C33 117.8(13) . . . . ?
C37 C12 C20 O00N 176.0(18) . . . . ?
C37 C12 C20 O6 -3(3) . . . . ?
C37 C12 C38 Fe3 -61.5(8) . . . . ?
C37 C12 C38 C35 -0.02(18) . . . . ?
C37 C26 C35 Fe3 59.0(6) . . . . ?
C37 C26 C35 C38 0.05(16) . . . . ?
C38 C12 C20 O00N -4.3(19) . . . . ?
C38 C12 C20 O6 177(3) . . . . ?
C38 C12 C37 Fe3 62.7(8) . . . . ?
C38 C12 C37 C26 0.1(2) . . . . ?
C39 Fe5 C1 C31 -139.9(17) . . . . ?
C39 Fe5 C1 C60 104.9(18) . . . . ?
C39 C29 C40 Fe5 57(3) . . . . ?
C39 C29 C40 C2 168(4) . . . . ?
C39 C29 C40 C34 -5(5) . . . . ?
C40 Fe5 C1 C31 -33(6) . . . . ?
C40 Fe5 C1 C60 -149(6) . . . . ?
C40 C29 C39 Fe5 -62(3) . . . . ?
C40 C29 C39 C53 11(5) . . . . ?
C40 C34 C53 Fe5 60(3) . . . . ?
C40 C34 C53 C39 10(5) . . . . ?
C41 C8 C13 Fe1 -56(3) . . . . ?
C41 C8 C13 C25 10(5) . . . . ?
C41 C15 C25 Fe1 61(3) . . . . ?
C41 C15 C25 C13 4(5) . . . . ?
C41 C15 C28 O00R -165(4) . . . . ?
C41 C15 C28 O012 -14(6) . . . . ?
C42 Fe5 C1 C31 37.4(13) . . . . ?
C42 Fe5 C1 C60 -77.8(15) . . . . ?
C42 C31 C1 Fe5 -61(3) . . . . ?
C42 C31 C1 C60 4(5) . . . . ?
C42 C32 C60 Fe5 56(3) . . . . ?
C42 C32 C60 C1 0(5) . . . . ?
C43 Fe4 C17 C18 118.8(11) . . . . ?
C43 C44 C45 Fe4 -54.9(12) . . . . ?
C43 C44 C45 C18 0.0(3) . . . . ?
C43 C17 C18 Fe4 57.7(12) . . . . ?
C43 C17 C18 C45 -0.1(6) . . . . ?
C1 C31 C42 Fe5 56(3) . . . . ?
C1 C31 C42 C32 -4(5) . . . . ?
C1 C31 C42 C56 170(4) . . . . ?
C44 Fe4 C43 C17 118.4(10) . . . . ?
C44 Fe4 C43 C57 -104(3) . . . . ?
C44 Fe4 C17 C43 -39.0(8) . . . . ?
C44 Fe4 C17 C18 79.8(10) . . . . ?
C44 C43 C17 Fe4 61.3(11) . . . . ?
C44 C43 C17 C18 0.1(5) . . . . ?
C44 C43 C57 O00K -16(4) . . . . ?
C44 C43 C57 O00Y -178(2) . . . . ?
C44 C45 C18 Fe4 -54.2(8) . . . . ?
C44 C45 C18 C17 0.1(5) . . . . ?
C47 Fe4 C43 C44 115.2(16) . . . . ?
C47 Fe4 C43 C17 -126.4(16) . . . . ?
C47 Fe4 C43 C57 11(3) . . . . ?
C47 Fe4 C17 C43 80.4(17) . . . . ?
C47 Fe4 C17 C18 -160.9(17) . . . . ?
C47 C54 C58 Fe4 61.5(12) . . . . ?
C47 C54 C58 C51 0.0(2) . . . . ?
C49 Fe2 C33 C27 118.0(11) . . . . ?
C49 C36 C61 O00W 176(3) . . . . ?
C49 C36 C61 O010 -10(3) . . . . ?
C50 C3 C10 Fe1 114(3) . . . . ?
C50 C3 C10 C4 177(3) . . . . ?
C50 C3 C14 Fe1 -121(4) . . . . ?
C50 C3 C14 C16 -173(4) . . . . ?
C51 Fe4 C43 C44 -165(3) . . . . ?
C51 Fe4 C43 C17 -46(3) . . . . ?
C51 Fe4 C43 C57 91(4) . . . . ?
C51 Fe4 C17 C43 160.3(14) . . . . ?
C51 Fe4 C17 C18 -81.0(15) . . . . ?
C53 Fe5 C1 C31 -97.5(17) . . . . ?
C53 Fe5 C1 C60 147.3(17) . . . . ?
C53 C34 C40 Fe5 -62(3) . . . . ?
C53 C34 C40 C2 -175(5) . . . . ?
C53 C34 C40 C29 -3(5) . . . . ?
C54 Fe4 C43 C44 71.9(17) . . . . ?
C54 Fe4 C43 C17 -169.7(17) . . . . ?
C54 Fe4 C43 C57 -33(4) . . . . ?
C54 C47 C55 Fe4 -60.8(11) . . . . ?
C54 C47 C55 C51 0.0(6) . . . . ?
C54 C47 C52 O00U -4(3) . . . . ?
C54 C47 C52 O011 170(3) . . . . ?
C55 Fe4 C43 C44 158.4(16) . . . . ?
C55 Fe4 C43 C17 -83.1(16) . . . . ?
C55 Fe4 C43 C57 54(3) . . . . ?
C55 Fe4 C17 C43 119.1(15) . . . . ?
C55 Fe4 C17 C18 -122.1(15) . . . . ?
C55 C47 C54 Fe4 63.1(12) . . . . ?
C55 C47 C54 C58 0.0(5) . . . . ?
C55 C47 C52 O00U 176(3) . . . . ?
C55 C47 C52 O011 -10(3) . . . . ?
C55 C51 C58 Fe4 -58.3(9) . . . . ?
C55 C51 C58 C54 0.0(2) . . . . ?
C58 Fe4 C43 C44 32(5) . . . . ?
C58 Fe4 C43 C17 151(5) . . . . ?
C58 Fe4 C43 C57 -72(5) . . . . ?
C58 Fe4 C17 C43 -167(2) . . . . ?
C58 Fe4 C17 C18 -48(2) . . . . ?
C58 C51 C55 Fe4 57.9(12) . . . . ?
C58 C51 C55 C47 0.0(5) . . . . ?
C60 Fe5 C1 C31 115(2) . . . . ?
C60 C32 C42 Fe5 -54(3) . . . . ?
C60 C32 C42 C31 2(5) . . . . ?
C60 C32 C42 C56 -170(4) . . . . ?
C61 C36 C49 Fe2 -119.5(9) . . . . ?
C61 C36 C49 C33 -179.9(3) . . . . ?
C45 Fe4 C43 C44 -36.6(9) . . . . ?
C45 Fe4 C43 C17 81.8(10) . . . . ?
C45 Fe4 C43 C57 -141(3) . . . . ?
C45 Fe4 C17 C43 -82.4(10) . . . . ?
C45 Fe4 C17 C18 36.3(8) . . . . ?
C52 C47 C54 Fe4 -116.9(13) . . . . ?
C52 C47 C54 C58 180.0(5) . . . . ?
C52 C47 C55 Fe4 119.2(12) . . . . ?
C52 C47 C55 C51 -180.0(4) . . . . ?
C17 Fe4 C43 C44 -118.4(10) . . . . ?
C17 Fe4 C43 C57 137(3) . . . . ?
C17 C43 C44 Fe4 -59.1(10) . . . . ?
C17 C43 C44 C45 0.0(2) . . . . ?
C17 C43 C57 O00K 164(4) . . . . ?
C17 C43 C57 O00Y 2(2) . . . . ?
C48 Fe2 C33 C27 -97.6(14) . . . . ?
C48 Fe2 C33 C49 144.4(13) . . . . ?
C48 Fe2 C49 C33 -59.8(17) . . . . ?
C48 Fe2 C49 C36 -177.6(15) . . . . ?
C48 C19 C24 Fe2 -61.4(13) . . . . ?
C48 C19 C24 C11 -0.6(19) . . . . ?
C48 C19 C24 C46 180(2) . . . . ?
C18 Fe4 C43 C44 -80.0(11) . . . . ?
C18 Fe4 C43 C17 38.5(9) . . . . ?
C18 Fe4 C43 C57 176(3) . . . . ?
C18 Fe4 C17 C43 -118.8(11) . . . . ?
C57 C43 C44 Fe4 120.9(11) . . . . ?
C57 C43 C44 C45 180.0(2) . . . . ?
C57 C43 C17 Fe4 -118.8(12) . . . . ?
C57 C43 C17 C18 -179.9(4) . . . . ?

_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 0.500 0.000 1009.8 361.0 ?
2 0.103 0.466 0.526 15.6 0.0 ?
3 0.500 1.000 0.500 1009.8 360.0 ?
4 0.397 0.966 0.974 15.6 0.0 ?
5 0.603 0.034 0.026 15.6 0.0 ?
6 0.897 0.534 0.474 15.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.273
_oxdiff_exptl_absorpt_empirical_full_min 0.483


# start Validation Reply Form
_vrf_PLAT082_hy                  
;
PROBLEM: High R1 Value ..................................       0.21 Report
RESPONSE: The presence of iron leads to X-ray fluorescence and micro-absorption effects.
;
_vrf_PLAT084_hy                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.58 Report
RESPONSE: The presence of iron leads to X-ray fluorescence and micro-absorption effects.
;
_vrf_PLAT097_hy                  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      22.08 eA-3  
RESPONSE: The presence of iron leads to X-ray fluorescence and micro-absorption effects.
;
# end Validation Reply Form
