#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:32:48 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/04/1570486.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_1570486
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         'C68 H56 Cl2 Fe4 In13 N8 O38'
_chemical_formula_sum            'C68 H56 Cl2 Fe4 In13 N8 O38'
_chemical_formula_weight         3380.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                 95.854(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.6313(8)
_cell_length_b                   22.9290(6)
_cell_length_c                   13.3713(4)
_cell_measurement_reflns_used    12901
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      60.2820
_cell_measurement_theta_min      2.5870
_cell_volume                     5987.4(3)
_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)'
_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_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_source                   'micro-focus metaljet'
_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_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.875
_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
_refine_diff_density_max         5.581
_refine_diff_density_min         -2.941
_refine_diff_density_rms         0.176
_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_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0483
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5921
_reflns_number_total             6860
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05824g2.cif
_cod_data_source_block           4-9-26_auto
_cod_depositor_comments
'Adding full bibliography for 1570485--1570493.cif.'
_cod_database_code               1570486
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'In Fe C N H O'
_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   0.293
_shelx_estimated_absorpt_t_min   0.139
_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)
;
_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
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'
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 . .
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'
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_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_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) . . . . ?
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 ?
