#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:32:48 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/04/1570492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570492
loop_
_publ_author_name
'Zhang, Rong'
'Lan, Jiajing'
'Wang, Fei'
'Chen, Shumei'
'Zhang, Jian'
_publ_section_title
;
 Aggregate assembly of ferrocene functionalized indium-oxo clusters.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              726
_journal_page_last               735
_journal_paper_doi               10.1039/d3sc05824g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C92 H96 Fe6 In13 N6 O46'
_chemical_formula_sum            'C92 H96 Fe6 In13 N6 O46'
_chemical_formula_weight         3849.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-07-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-07-14 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0511(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.37206(19)
_cell_length_b                   15.00755(12)
_cell_length_c                   31.8968(3)
_cell_measurement_reflns_used    33620
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      60.9610
_cell_measurement_theta_min      2.4020
_cell_volume                     13070.07(19)
_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)'
_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_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_source                   'micro-focus metaljet'
_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_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_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
_refine_diff_density_max         3.063
_refine_diff_density_min         -3.605
_refine_diff_density_rms         0.321
_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_restrained_S_all      3.577
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0641
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13203
_reflns_number_total             14802
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05824g2.cif
_cod_data_source_block           hy_CCDC3
_cod_depositor_comments
'Adding full bibliography for 1570485--1570493.cif.'
_cod_original_cell_volume        13070.05(17)
_cod_database_code               1570492
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'In Fe C N O H'
_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.
;
_shelx_estimated_absorpt_t_max   0.299
_shelx_estimated_absorpt_t_min   0.143
_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)
;
_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
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'
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 . . .
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'
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_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_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) . . . . ?
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 ?
