Aggregate assembly of ferrocene functionalized indium-oxo clusters.
Zhang, Rong; Lan, Jiajing; Wang, Fei; Chen, Shumei; Zhang, Jian; Chemical science 15 (2024) 726–735; doi:10.1039/d3sc05824g

data_1570493
_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         'C120 H84 Fe12 In12 O60'
_chemical_formula_sum            'C120 H84 Fe12 In12 O60'
_chemical_formula_weight         4533.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-05
_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                 93.5110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.4037(2)
_cell_length_b                   20.7536(3)
_cell_length_c                   25.1730(3)
_cell_measurement_reflns_used    31613
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      54.8970
_cell_measurement_theta_min      2.4190
_cell_volume                     8032.26(18)
_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)'
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -33.00  30.00   0.50    0.14    --   -1.33  94.00 -11.00  126
  2  \w    -50.00 -24.00   0.50    0.58    --  -64.09 125.00 -90.00   52
  3  \w   -111.00 -86.00   0.50    0.58    --  -64.09 125.00 -90.00   50
  4  \w    -96.00   9.00   0.50    0.58    --  -64.09  94.00 -11.00  210
  5  \w    -17.00  74.00   0.50    0.14    --   -1.33  19.00-150.00  182
  6  \w     85.00 133.00   0.50    0.58    --   61.43  94.00 -11.00   96
  7  \w    -11.00  93.00   0.50    0.58    --   61.43 -94.00-122.00  208
  8  \w   -136.00 -48.00   0.50    0.58    --  -64.09 -57.00 -90.00  176
  9  \w   -136.00 -79.00   0.50    0.58    --  -64.09-125.00-180.00  114
 10  \w   -102.00 -49.00   0.50    0.58    --  -64.09 -57.00-150.00  106
 11  \w    -30.00  30.00   0.50    0.14    --   -1.33 -94.00-122.00  120
 12  \w   -136.00 -89.00   0.50    0.58    --  -64.09 -99.00-150.00   94
 13  \w   -135.00 -90.00   0.50    0.58    --  -64.09 -99.00 -90.00   90
 14  \w   -127.00-101.00   0.50    0.58    --  -64.09-125.00 -30.00   52
 15  \w   -136.00 -84.00   0.50    0.58    --  -64.09 -94.00-122.00  104
 16  \w   -135.00-105.00   0.50    0.58    --  -64.09 -99.00   0.00   60
 17  \w   -115.00 -79.00   0.50    0.58    --  -64.09-125.00 120.00   72
 18  \w   -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       '\w 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_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_source                   'micro-focus metaljet'
_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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.875
_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
_refine_diff_density_max         22.075
_refine_diff_density_min         -4.888
_refine_diff_density_rms         0.518
_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_restrained_S_all      2.661
_refine_ls_R_factor_all          0.2289
_refine_ls_R_factor_gt           0.2120
_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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5627
_refine_ls_wR_factor_ref         0.5776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12526
_reflns_number_total             15117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05824g2.cif
_cod_data_source_block           hy_CCDC4
_cod_depositor_comments
'Adding full bibliography for 1570485--1570493.cif.'
_cod_database_code               1570493
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'In Fe C N H O'
_shelx_estimated_absorpt_t_max   0.729
_shelx_estimated_absorpt_t_min   0.577
_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)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              97906
_shelx_fab_checksum              75816
_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