# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_In-MOF-3
_database_code_depnum_ccdc_archive 'CCDC 2204897'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H8 Fe In O8, C10 H9 N2, H2 O'
_chemical_formula_sum            'C24 H19 Fe In N2 O9'
_chemical_formula_weight         650.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In Fe C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   9.5846(15)
_cell_length_b                   10.3814(18)
_cell_length_c                   24.795(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2467.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1992
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.0270
_cell_measurement_theta_min      2.9540
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8673
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.547
_diffrn_reflns_theta_min         3.007
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  38.00   1.00   30.61    --   10.53 -77.00-120.00   77
  2  ω    -39.00  18.00   1.00   30.61    --  -11.16  77.00   0.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0200858000
_diffrn_orient_matrix_UB_12      -0.0471923000
_diffrn_orient_matrix_UB_13      -0.0127104000
_diffrn_orient_matrix_UB_21      -0.0200361000
_diffrn_orient_matrix_UB_22      -0.0430247000
_diffrn_orient_matrix_UB_23      -0.0249090000
_diffrn_orient_matrix_UB_31      0.0034842000
_diffrn_orient_matrix_UB_32      0.0243318000
_diffrn_orient_matrix_UB_33      -0.0685373000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2113
_reflns_number_total             2969
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.348
_refine_diff_density_min         -2.309
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0916
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+57.4157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1A-N1
 1.39 with sigma of 0.02
3. Restrained planarity
 C12, N1, C8, H1A
 with sigma of 0.1
4. Rigid bond restraints
 C4, C3, C2, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, N1, C12, H1A, H12, C11, C9, H8, C10, H11, H9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
N1 \\sim C12 \\sim C8 \\sim H1A \\sim H12 \\sim C11 \\sim C9 \\sim H8 \\sim C10
\\sim H11 \\sim H9: within 1.7A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 1.7A
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C9) \\sim Ueq, : with sigma of 0.01 and
sigma for terminal atoms of 0.02
6. Others
 Fixed Sof: O5(0.5) H5A(0.5) H5B(0.5)
7.a Free rotating group:
 O5(H5A,H5B)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C12(H12), C8(H8), C1(H1), C11(H11), C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.250000 0.500000 0.43658(3) 0.0178(2) Uani 1 2 d S T P . .
Fe1 Fe 0.4736(2) 0.250000 0.250000 0.0209(4) Uani 1 2 d S T P . .
O3 O 0.3692(6) 0.3840(6) 0.4948(2) 0.0171(13) Uani 1 1 d . . . . .
O4 O 0.5776(6) 0.3731(6) 0.5339(2) 0.0173(13) Uani 1 1 d . . . . .
O2 O 0.2602(10) 0.3482(8) 0.3765(3) 0.042(2) Uani 1 1 d . . . . .
O1 O 0.4695(11) 0.4242(9) 0.3852(3) 0.052(3) Uani 1 1 d . . . . .
C7 C 0.4845(8) 0.4313(8) 0.5087(3) 0.0117(16) Uani 1 1 d . . . . .
C6 C 0.3885(13) 0.3440(11) 0.3650(3) 0.032(3) Uani 1 1 d . . . . .
N1 N 0.3884(11) 0.0011(11) 0.4285(3) 0.047(2) Uani 1 1 d D U . . .
C4 C 0.3499(16) 0.1495(11) 0.3018(4) 0.043(3) Uani 1 1 d . U . . .
H4 H 0.250880 0.146868 0.300943 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4372(11) 0.2366(10) 0.3300(3) 0.024(2) Uani 1 1 d . . . . .
C10 C 0.6747(13) 0.0000(14) 0.4284(4) 0.043(2) Uani 1 1 d . U . . .
C9 C 0.5968(15) 0.1082(12) 0.4467(4) 0.043(2) Uani 1 1 d . U . . .
H9 H 0.643540 0.183526 0.458860 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4581(16) -0.1019(12) 0.4095(4) 0.046(3) Uani 1 1 d . U . . .
H12 H 0.407179 -0.172906 0.395530 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4543(16) 0.1031(12) 0.4466(4) 0.045(3) Uani 1 1 d . U . . .
H8 H 0.402311 0.174301 0.459904 0.054 Uiso 1 1 calc R U . . .
C1 C 0.5753(15) 0.2130(16) 0.3179(5) 0.059(4) Uani 1 1 d . U . . .
H1 H 0.653231 0.260949 0.330525 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6019(16) -0.1067(13) 0.4100(4) 0.049(3) Uani 1 1 d . U . . .
H11 H 0.649957 -0.181439 0.398052 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5801(19) 0.1050(15) 0.2837(5) 0.066(4) Uani 1 1 d . U . . .
H2 H 0.661697 0.066201 0.269248 0.080 Uiso 1 1 calc R U . . .
C3 C 0.4467(18) 0.0666(13) 0.2751(5) 0.058(3) Uani 1 1 d . U . . .
H3 H 0.420934 -0.006044 0.254022 0.070 Uiso 1 1 calc R U . . .
O5 O 0.650(3) 0.595(2) 0.3402(8) 0.081(8) Uani 0.5 1 d G . P . .
H5A H 0.652792 0.511468 0.342459 0.121 Uiso 0.5 1 d G U P . .
H5B H 0.719509 0.621257 0.359776 0.121 Uiso 0.5 1 d G U P . .
H1A H 0.250000 0.000000 0.430(3) 0.05(2) Uiso 1 2 d DS U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O3 2.201(6) . ?
In1 O3 2.201(6) 2_565 ?
In1 O4 2.237(6) 6_556 ?
In1 O4 2.237(6) 5_666 ?
In1 O2 2.170(7) 2_565 ?
In1 O2 2.170(7) . ?
In1 O1 2.582(10) 2_565 ?
In1 O1 2.582(10) . ?
Fe1 C4 2.036(11) . ?
Fe1 C4 2.036(11) 4 ?
Fe1 C5 2.018(8) 4 ?
Fe1 C5 2.018(8) . ?
Fe1 C1 1.984(11) . ?
Fe1 C1 1.984(11) 4 ?
Fe1 C2 2.001(14) . ?
Fe1 C2 2.001(14) 4 ?
Fe1 C3 2.020(13) . ?
Fe1 C3 2.020(13) 4 ?
O3 C7 1.257(10) . ?
O4 C7 1.246(10) . ?
O2 C6 1.263(14) . ?
O1 C6 1.244(14) . ?
C7 C7 1.520(16) 5_666 ?
C6 C5 1.488(14) . ?
N1 C12 1.346(16) . ?
N1 C8 1.313(16) . ?
N1 H1A 1.327(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.415(15) . ?
C4 C3 1.428(18) . ?
C5 C1 1.379(17) . ?
C10 C10 1.44(3) 2_655 ?
C10 C9 1.423(17) . ?
C10 C11 1.386(19) . ?
C9 H9 0.9500 . ?
C9 C8 1.367(18) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(19) . ?
C8 H8 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.41(2) . ?
C11 H11 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.36(2) . ?
C3 H3 0.9500 . ?
O5 H5A 0.8703 . ?
O5 H5B 0.8701 . ?

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
O3 In1 O3 97.9(3) . 2_565 ?
O3 In1 O4 81.2(2) 2_565 5_666 ?
O3 In1 O4 74.0(2) 2_565 6_556 ?
O3 In1 O4 74.0(2) . 5_666 ?
O3 In1 O4 81.2(2) . 6_556 ?
O3 In1 O1 156.0(2) . 2_565 ?
O3 In1 O1 156.0(2) 2_565 . ?
O3 In1 O1 74.6(2) 2_565 2_565 ?
O3 In1 O1 74.6(2) . . ?
O4 In1 O4 141.8(3) 5_666 6_556 ?
O4 In1 O1 74.9(2) 5_666 . ?
O4 In1 O1 125.7(3) 6_556 . ?
O4 In1 O1 74.9(2) 6_556 2_565 ?
O4 In1 O1 125.7(3) 5_666 2_565 ?
O2 In1 O3 150.6(3) 2_565 . ?
O2 In1 O3 91.7(3) 2_565 2_565 ?
O2 In1 O3 150.6(3) . 2_565 ?
O2 In1 O3 91.7(3) . . ?
O2 In1 O4 128.2(3) . 5_666 ?
O2 In1 O4 80.2(3) 2_565 5_666 ?
O2 In1 O4 80.2(3) . 6_556 ?
O2 In1 O4 128.2(3) 2_565 6_556 ?
O2 In1 O2 93.3(4) . 2_565 ?
O2 In1 O1 85.4(3) . 2_565 ?
O2 In1 O1 53.4(3) 2_565 2_565 ?
O2 In1 O1 85.4(3) 2_565 . ?
O2 In1 O1 53.4(3) . . ?
O1 In1 O1 120.9(3) 2_565 . ?
C4 Fe1 C4 108.8(9) 4 . ?
C5 Fe1 C4 123.7(5) . 4 ?
C5 Fe1 C4 40.9(4) . . ?
C5 Fe1 C4 40.9(4) 4 4 ?
C5 Fe1 C4 123.7(5) 4 . ?
C5 Fe1 C5 160.1(6) . 4 ?
C5 Fe1 C3 110.2(5) 4 . ?
C5 Fe1 C3 67.0(5) 4 4 ?
C5 Fe1 C3 110.2(5) . 4 ?
C5 Fe1 C3 67.1(5) . . ?
C1 Fe1 C4 157.1(5) . 4 ?
C1 Fe1 C4 157.1(5) 4 . ?
C1 Fe1 C4 69.6(6) . . ?
C1 Fe1 C4 69.6(6) 4 4 ?
C1 Fe1 C5 158.8(5) 4 . ?
C1 Fe1 C5 40.3(5) 4 4 ?
C1 Fe1 C5 158.8(5) . 4 ?
C1 Fe1 C5 40.3(5) . . ?
C1 Fe1 C1 121.1(9) 4 . ?
C1 Fe1 C2 41.3(6) . . ?
C1 Fe1 C2 41.3(6) 4 4 ?
C1 Fe1 C2 104.4(7) 4 . ?
C1 Fe1 C2 104.4(7) . 4 ?
C1 Fe1 C3 120.5(6) 4 . ?
C1 Fe1 C3 67.6(7) 4 4 ?
C1 Fe1 C3 67.6(7) . . ?
C1 Fe1 C3 120.5(6) . 4 ?
C2 Fe1 C4 161.1(6) . 4 ?
C2 Fe1 C4 69.4(7) . . ?
C2 Fe1 C4 69.4(6) 4 4 ?
C2 Fe1 C4 161.1(6) 4 . ?
C2 Fe1 C5 68.0(5) . . ?
C2 Fe1 C5 123.4(5) . 4 ?
C2 Fe1 C5 68.0(5) 4 4 ?
C2 Fe1 C5 123.4(5) 4 . ?
C2 Fe1 C2 118.7(11) . 4 ?
C2 Fe1 C3 39.4(6) 4 4 ?
C2 Fe1 C3 154.5(8) 4 . ?
C2 Fe1 C3 39.4(6) . . ?
C2 Fe1 C3 154.5(8) . 4 ?
C3 Fe1 C4 127.1(6) 4 . ?
C3 Fe1 C4 41.2(5) . . ?
C3 Fe1 C4 127.1(6) . 4 ?
C3 Fe1 C4 41.2(5) 4 4 ?
C3 Fe1 C3 165.3(10) . 4 ?
C7 O3 In1 114.9(5) . . ?
C7 O4 In1 114.1(5) . 5_666 ?
C6 O2 In1 103.0(7) . . ?
C6 O1 In1 83.9(7) . . ?
O3 C7 C7 117.5(9) . 5_666 ?
O4 C7 O3 125.2(8) . . ?
O4 C7 C7 117.2(9) . 5_666 ?
O2 C6 C5 117.6(11) . . ?
O1 C6 O2 119.5(10) . . ?
O1 C6 C5 122.7(11) . . ?
C12 N1 H1A 119.8(17) . . ?
C8 N1 C12 121.5(12) . . ?
C8 N1 H1A 118.7(17) . . ?
Fe1 C4 H4 125.6 . . ?
C5 C4 Fe1 68.9(6) . . ?
C5 C4 H4 128.4 . . ?
C5 C4 C3 103.3(12) . . ?
C3 C4 Fe1 68.8(7) . . ?
C3 C4 H4 128.4 . . ?
C6 C5 Fe1 125.1(7) . . ?
C4 C5 Fe1 70.2(5) . . ?
C4 C5 C6 125.5(10) . . ?
C1 C5 Fe1 68.5(6) . . ?
C1 C5 C6 124.1(11) . . ?
C1 C5 C4 110.3(11) . . ?
C9 C10 C10 121.7(16) . 2_655 ?
C11 C10 C10 120.2(15) . 2_655 ?
C11 C10 C9 118.2(12) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.5(13) . . ?
C8 C9 H9 120.2 . . ?
N1 C12 H12 119.3 . . ?
N1 C12 C11 121.5(13) . . ?
C11 C12 H12 119.3 . . ?
N1 C8 C9 120.8(13) . . ?
N1 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
Fe1 C1 H1 124.3 . . ?
C5 C1 Fe1 71.2(6) . . ?
C5 C1 H1 126.2 . . ?
C5 C1 C2 107.6(14) . . ?
C2 C1 Fe1 70.0(7) . . ?
C2 C1 H1 126.2 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.5(13) . . ?
C12 C11 H11 120.8 . . ?
Fe1 C2 H2 125.6 . . ?
C1 C2 Fe1 68.7(7) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 Fe1 71.0(8) . . ?
C3 C2 C1 107.4(13) . . ?
C3 C2 H2 126.3 . . ?
Fe1 C3 H3 127.7 . . ?
C4 C3 Fe1 70.0(7) . . ?
C4 C3 H3 124.4 . . ?
C2 C3 Fe1 69.6(9) . . ?
C2 C3 C4 111.2(13) . . ?
C2 C3 H3 124.4 . . ?
H5A O5 H5B 104.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O5 0.87 2.19 2.76(5) 122.1 2_665 yes

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 O3 C7 O4 -167.7(6) . . . . ?
In1 O3 C7 C7 9.8(10) . . . 5_666 ?
In1 O4 C7 O3 -169.7(6) 5_666 . . . ?
In1 O4 C7 C7 12.9(10) 5_666 . . 5_666 ?
In1 O2 C6 O1 -4.7(11) . . . . ?
In1 O2 C6 C5 171.6(7) . . . . ?
In1 O1 C6 O2 3.8(9) . . . . ?
In1 O1 C6 C5 -172.3(9) . . . . ?
Fe1 C4 C5 C6 119.7(9) . . . . ?
Fe1 C4 C5 C1 -56.8(8) . . . . ?
Fe1 C4 C3 C2 57.3(10) . . . . ?
Fe1 C5 C1 C2 -60.8(9) . . . . ?
Fe1 C1 C2 C3 -60.8(10) . . . . ?
Fe1 C2 C3 C4 -57.6(9) . . . . ?
O2 C6 C5 Fe1 99.6(10) . . . . ?
O2 C6 C5 C4 10.0(14) . . . . ?
O2 C6 C5 C1 -174.0(10) . . . . ?
O1 C6 C5 Fe1 -84.2(12) . . . . ?
O1 C6 C5 C4 -173.9(10) . . . . ?
O1 C6 C5 C1 2.1(16) . . . . ?
C6 C5 C1 Fe1 -118.7(9) . . . . ?
C6 C5 C1 C2 -179.5(10) . . . . ?
N1 C12 C11 C10 -2.8(17) . . . . ?
C4 C5 C1 Fe1 57.8(8) . . . . ?
C4 C5 C1 C2 -3.0(14) . . . . ?
C5 C4 C3 Fe1 -60.8(7) . . . . ?
C5 C4 C3 C2 -3.4(14) . . . . ?
C5 C1 C2 Fe1 61.5(8) . . . . ?
C5 C1 C2 C3 0.8(16) . . . . ?
C10 C10 C9 C8 -179.1(8) 2_655 . . . ?
C10 C10 C11 C12 -178.6(9) 2_655 . . . ?
C10 C9 C8 N1 -2.0(16) . . . . ?
C9 C10 C11 C12 1.1(16) . . . . ?
C12 N1 C8 C9 0.2(16) . . . . ?
C8 N1 C12 C11 2.2(17) . . . . ?
C1 C2 C3 Fe1 59.3(10) . . . . ?
C1 C2 C3 C4 1.7(16) . . . . ?
C11 C10 C9 C8 1.2(15) . . . . ?
C3 C4 C5 Fe1 60.7(7) . . . . ?
C3 C4 C5 C6 -179.7(9) . . . . ?
C3 C4 C5 C1 3.9(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.013 0.250 0.250 51.1 10.5 ?
2 0.013 0.750 0.750 51.1 10.8 ?
3 0.487 0.250 0.750 51.1 10.9 ?
4 0.513 0.750 0.250 51.1 10.4 ?

_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 3.220
_oxdiff_exptl_absorpt_empirical_full_min 0.463

# start Validation Reply Form
_vrf_PLAT420_In-MOF-3            
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5B      .     Please Check 
RESPONSE: There are no suitable acceptors around this H atom.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_In-MOF-6
_database_code_depnum_ccdc_archive 'CCDC 2204898'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        1D
_chemical_formula_moiety         'C12 H10 Cl2 Fe In O5, C24 H20 P, H2 O'
_chemical_formula_sum            'C36 H32 Cl2 Fe In O6 P'
_chemical_formula_weight         833.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe In Br P C N O H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1337 3.9104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.27250(10)
_cell_length_b                   28.3286(4)
_cell_length_c                   11.8384(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.0380(10)
_cell_angle_gamma                90
_cell_volume                     3381.31(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16336
_cell_measurement_temperature    295.95(10)
_cell_measurement_theta_max      56.3530
_cell_measurement_theta_min      3.5850
_shelx_estimated_absorpt_T_max   0.494
_shelx_estimated_absorpt_T_min   0.444
_exptl_absorpt_coefficient_mu    7.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24334
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.458
_diffrn_reflns_theta_min         2.712
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.95(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -15.00   0.50    0.10    --  -66.63  86.00  83.00  158
  2  ω    -15.00  33.00   0.50    0.05    --   -0.62  86.00  83.00   96
  3  ω     85.00 110.00   0.50    0.10    --   65.38  86.00  83.00   50
  4  ω     -6.00  19.00   0.50    0.05    --   -0.62 -86.00 -34.00   50
  5  ω     39.00  71.00   0.50    0.10    --   65.38 -86.00 -34.00   64
  6  ω     55.00 139.00   0.50    0.10    --   65.38  38.00  60.00  168
  7  ω    -17.00  31.00   0.50    0.05    --   -0.62  57.00-180.00   96
  8  ω     38.00  68.00   0.50    0.05    --   -0.62  57.00-180.00   60
  9  ω    -67.00   3.00   0.50    0.10    --  -66.63  38.00-150.00  140
 10  ω    -70.00  -1.00   0.50    0.10    --  -66.63  38.00  30.00  138
 11  ω   -136.00 -82.00   0.50    0.10    --  -66.63 -86.00 -34.00  108
 12  ω   -139.00-113.00   0.50    0.10    --  -66.63 -99.00 -90.00   52
 13  ω   -132.00 -89.00   0.50    0.10    --  -66.63-125.00-150.00   86
 14  ω   -132.00 -88.00   0.50    0.10    --  -66.63 -99.00-120.00   88
 15  ω   -135.00-107.00   0.50    0.10    --  -66.63 -99.00  30.00   56
 16  ω   -137.00 -94.00   0.50    0.10    --  -66.63 -99.00  90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0565425000
_diffrn_orient_matrix_UB_12      -0.0385077000
_diffrn_orient_matrix_UB_13      0.0353741000
_diffrn_orient_matrix_UB_21      0.1201155000
_diffrn_orient_matrix_UB_22      -0.0175723000
_diffrn_orient_matrix_UB_23      0.0437035000
_diffrn_orient_matrix_UB_31      -0.0032603000
_diffrn_orient_matrix_UB_32      0.0210547000
_diffrn_orient_matrix_UB_33      0.1006186000
_diffrn_oxdiff_digest_frames     
;
012825d5c461cf2b25eb4a62373708b558000442966
;
_diffrn_oxdiff_digest_hkl        
;
01670b3fc7571506cc027a7bcea3b4d43e412e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5562
_reflns_number_total             6637
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     53.78
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.049
_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)+(0.0529P)²+3.2362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Free rotating group:
 O1(H1a,H1b)
3.b Rotating group:
 O4(H4a,H4b)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C5(H5), C20(H20), C36(H36), C18(H18), C12(H12),
 C10(H10), C21(H21), C14(H14), C26(H26), C16(H16), C32(H32), C30(H30), C11(H11),
  C24(H24), C15(H15), C22(H22), C17(H17), C34(H34), C23(H23), C29(H29),
 C33(H33), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 1.42071(2) 0.28102(2) 0.86176(2) 0.03191(10) Uani 1 1 d . . . . .
Fe02 Fe 0.95511(5) 0.28291(2) 1.01886(5) 0.03165(13) Uani 1 1 d . . . . .
Cl2 Cl 1.50371(8) 0.36329(3) 0.85613(7) 0.0375(2) Uani 1 1 d . . . . .
Cl1 Cl 1.33875(9) 0.19886(3) 0.86451(8) 0.0410(2) Uani 1 1 d . . . . .
P1 P 0.79062(9) 0.50523(3) 0.67638(8) 0.0323(2) Uani 1 1 d . . . . .
O006 O 1.3164(2) 0.29889(9) 1.0160(2) 0.0373(5) Uani 1 1 d . . . . .
O5 O 1.2149(2) 0.31076(9) 0.8387(2) 0.0401(6) Uani 1 1 d . . . . .
O3 O 0.5908(2) 0.26288(9) 1.0054(2) 0.0429(6) Uani 1 1 d . . . . .
O2 O 0.6248(2) 0.25418(10) 0.8301(2) 0.0447(6) Uani 1 1 d . . . . .
O4 O 1.3772(3) 0.27627(10) 0.6669(2) 0.0495(7) Uani 1 1 d . . . . .
H4A H 1.311602 0.294975 0.639250 0.074 Uiso 1 1 d GR U . . .
H4B H 1.347762 0.248140 0.646471 0.074 Uiso 1 1 d GR . . . .
C2 C 0.8031(3) 0.23651(11) 0.9829(3) 0.0314(7) Uani 1 1 d . . . . .
C1 C 0.6673(3) 0.25185(12) 0.9366(3) 0.0366(8) Uani 1 1 d . . . . .
C13 C 0.8093(3) 0.54960(12) 0.5732(3) 0.0359(8) Uani 1 1 d . . . . .
C19 C 0.9447(3) 0.49688(12) 0.7767(3) 0.0355(8) Uani 1 1 d . . . . .
C6 C 0.9029(4) 0.22491(12) 0.9188(3) 0.0383(8) Uani 1 1 d . . . . .
C7 C 1.2138(3) 0.31180(12) 0.9455(3) 0.0338(7) Uani 1 1 d . . . . .
C3 C 0.8620(3) 0.23389(12) 1.1026(3) 0.0356(8) Uani 1 1 d . . . . .
H3 H 0.818624 0.239435 1.165340 0.043 Uiso 1 1 calc R . . . .
C31 C 0.6656(3) 0.52592(12) 0.7513(3) 0.0358(8) Uani 1 1 d . . . . .
C4 C 0.9973(4) 0.22148(12) 1.1101(4) 0.0413(9) Uani 1 1 d . . . . .
H4 H 1.060605 0.217371 1.179247 0.050 Uiso 1 1 calc R . . . .
C9 C 1.0801(4) 0.33275(12) 1.1026(4) 0.0402(8) Uani 1 1 d . . . . .
H9 H 1.147346 0.327886 1.168819 0.048 Uiso 1 1 calc R . . . .
C8 C 1.0953(3) 0.32831(12) 0.9859(3) 0.0363(8) Uani 1 1 d . . . . .
C25 C 0.7394(4) 0.45112(12) 0.6033(3) 0.0376(8) Uani 1 1 d . . . . .
C5 C 1.0216(4) 0.21633(12) 0.9981(4) 0.0410(9) Uani 1 1 d . . . . .
H5 H 1.104510 0.208361 0.978794 0.049 Uiso 1 1 calc R . . . .
C20 C 0.9955(4) 0.53372(14) 0.8486(3) 0.0471(9) Uani 1 1 d . . . . .
H20 H 0.949495 0.562941 0.844484 0.057 Uiso 1 1 calc R . . . .
C36 C 0.6685(4) 0.57303(14) 0.7860(4) 0.0463(9) Uani 1 1 d . . . . .
H36 H 0.732242 0.593933 0.765147 0.056 Uiso 1 1 calc R . . . .
C18 C 0.6947(4) 0.56745(14) 0.5033(4) 0.0489(10) Uani 1 1 d . . . . .
H18 H 0.609886 0.557155 0.514054 0.059 Uiso 1 1 calc R . . . .
C12 C 0.9692(3) 0.33869(12) 0.9134(4) 0.0404(9) Uani 1 1 d . . . . .
H12 H 0.950500 0.338697 0.831628 0.048 Uiso 1 1 calc R . . . .
C10 C 0.9466(4) 0.34573(13) 1.1022(4) 0.0489(10) Uani 1 1 d . . . . .
H10 H 0.908745 0.351402 1.168107 0.059 Uiso 1 1 calc R . . . .
C21 C 1.1137(4) 0.52799(15) 0.9267(4) 0.0506(10) Uani 1 1 d . . . . .
H21 H 1.149026 0.553261 0.975919 0.061 Uiso 1 1 calc R . . . .
C14 C 0.9325(4) 0.56533(13) 0.5595(3) 0.0430(9) Uani 1 1 d . . . . .
H14 H 1.010482 0.553287 0.607025 0.052 Uiso 1 1 calc R . . . .
C26 C 0.7198(4) 0.41059(13) 0.6655(4) 0.0488(10) Uani 1 1 d . . . . .
H26 H 0.738379 0.410962 0.747282 0.059 Uiso 1 1 calc R . . . .
C16 C 0.8277(5) 0.61530(14) 0.4055(4) 0.0514(10) Uani 1 1 d . . . . .
H16 H 0.834249 0.637557 0.346792 0.062 Uiso 1 1 calc R . . . .
C32 C 0.5695(4) 0.49615(15) 0.7799(4) 0.0476(9) Uani 1 1 d . . . . .
H32 H 0.565125 0.464047 0.756254 0.057 Uiso 1 1 calc R . . . .
C30 C 0.7140(4) 0.44952(15) 0.4834(4) 0.0485(10) Uani 1 1 d . . . . .
H30 H 0.727773 0.476714 0.440168 0.058 Uiso 1 1 calc R . . . .
C11 C 0.8794(4) 0.34876(13) 0.9852(4) 0.0511(11) Uani 1 1 d . . . . .
H11 H 0.788383 0.356385 0.960218 0.061 Uiso 1 1 calc R . . . .
C24 C 1.0139(4) 0.45452(14) 0.7825(4) 0.0471(9) Uani 1 1 d . . . . .
H24 H 0.980384 0.429271 0.732506 0.057 Uiso 1 1 calc R . . . .
C15 C 0.9417(4) 0.59882(14) 0.4760(4) 0.0508(10) Uani 1 1 d . . . . .
H15 H 1.025979 0.610406 0.467293 0.061 Uiso 1 1 calc R . . . .
C22 C 1.1794(4) 0.48543(17) 0.9325(3) 0.0492(10) Uani 1 1 d . . . . .
H22 H 1.259386 0.481314 0.987053 0.059 Uiso 1 1 calc R . . . .
C17 C 0.7045(4) 0.59973(15) 0.4194(4) 0.0535(11) Uani 1 1 d . . . . .
H17 H 0.626667 0.611412 0.370915 0.064 Uiso 1 1 calc R . . . .
C35 C 0.5798(5) 0.58938(17) 0.8500(4) 0.0557(11) Uani 1 1 d . . . . .
C34 C 0.4854(5) 0.55959(18) 0.8778(4) 0.0606(12) Uani 1 1 d . . . . .
H34 H 0.423258 0.570965 0.921330 0.073 Uiso 1 1 calc R . . . .
C23 C 1.1312(4) 0.44904(16) 0.8609(4) 0.0533(10) Uani 1 1 d . . . . .
H23 H 1.178192 0.420018 0.864924 0.064 Uiso 1 1 calc R . . . .
C29 C 0.6686(5) 0.40801(18) 0.4277(4) 0.0669(14) Uani 1 1 d . . . . .
H29 H 0.652809 0.406620 0.346004 0.080 Uiso 1 1 calc R . . . .
C33 C 0.4807(5) 0.51358(18) 0.8427(4) 0.0617(12) Uani 1 1 d . . . . .
H33 H 0.414830 0.493233 0.862155 0.074 Uiso 1 1 calc R . . . .
C27 C 0.6729(4) 0.36991(14) 0.6064(5) 0.0634(13) Uani 1 1 d . . . . .
H27 H 0.659119 0.342305 0.648156 0.076 Uiso 1 1 calc R . . . .
C28 C 0.6462(5) 0.36903(17) 0.4893(5) 0.0699(15) Uani 1 1 d . . . . .
H28 H 0.611902 0.341112 0.450053 0.084 Uiso 1 1 calc R . . . .
H35 H 0.581(5) 0.6205(18) 0.875(4) 0.066(14) Uiso 1 1 d . . . . .
H6 H 0.888(4) 0.2247(14) 0.836(4) 0.050(12) Uiso 1 1 d . . . . .
O1 O 0.3386(4) 0.66810(12) 0.8046(3) 0.0693(9) Uani 1 1 d . . . . .
H1A H 0.350399 0.686483 0.864537 0.104 Uiso 1 1 d G . . . .
H1B H 0.398577 0.677032 0.766177 0.104 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Cl2 2.4868(8) . ?
In1 Cl1 2.4774(9) . ?
In1 O006 2.343(3) . ?
In1 O5 2.244(2) . ?
In1 O3 2.252(2) 1_655 ?
In1 O2 2.327(3) 1_655 ?
In1 O4 2.268(3) . ?
Fe02 C2 2.023(3) . ?
Fe02 C6 2.036(4) . ?
Fe02 C3 2.046(4) . ?
Fe02 C4 2.050(4) . ?
Fe02 C9 2.034(4) . ?
Fe02 C8 2.024(3) . ?
Fe02 C5 2.037(3) . ?
Fe02 C12 2.036(4) . ?
Fe02 C10 2.045(4) . ?
Fe02 C11 2.031(4) . ?
P1 C13 1.789(4) . ?
P1 C19 1.803(4) . ?
P1 C31 1.793(4) . ?
P1 C25 1.789(4) . ?
O006 C7 1.267(4) . ?
O5 C7 1.267(4) . ?
O3 C1 1.274(4) . ?
O2 C1 1.255(4) . ?
O4 H4A 0.8703 . ?
O4 H4B 0.8700 . ?
C2 C1 1.464(5) . ?
C2 C6 1.426(5) . ?
C2 C3 1.432(5) . ?
C13 C18 1.397(5) . ?
C13 C14 1.380(5) . ?
C19 C20 1.384(5) . ?
C19 C24 1.389(5) . ?
C6 C5 1.410(5) . ?
C6 H6 0.97(4) . ?
C7 C8 1.467(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(5) . ?
C31 C36 1.395(5) . ?
C31 C32 1.389(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.426(5) . ?
C9 C10 1.419(5) . ?
C8 C12 1.441(5) . ?
C25 C26 1.400(5) . ?
C25 C30 1.394(5) . ?
C5 H5 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.387(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.373(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.368(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.399(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.427(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(6) . ?
C16 C17 1.380(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(6) . ?
C11 H11 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.382(6) . ?
C15 H15 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.366(6) . ?
C17 H17 0.9500 . ?
C35 C34 1.372(7) . ?
C35 H35 0.93(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.366(7) . ?
C23 H23 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.367(8) . ?
C33 H33 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.361(7) . ?
C28 H28 0.9500 . ?
O1 H1A 0.8701 . ?
O1 H1B 0.8699 . ?

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
Cl1 In1 Cl2 179.16(3) . . ?
O006 In1 Cl2 91.64(6) . . ?
O006 In1 Cl1 89.17(7) . . ?
O5 In1 Cl2 87.98(7) . . ?
O5 In1 Cl1 92.27(7) . . ?
O5 In1 O006 56.83(8) . . ?
O5 In1 O3 138.99(9) . 1_655 ?
O5 In1 O2 163.77(9) . 1_655 ?
O5 In1 O4 84.30(10) . . ?
O3 In1 Cl2 90.78(7) 1_655 . ?
O3 In1 Cl1 89.55(7) 1_655 . ?
O3 In1 O006 82.25(9) 1_655 . ?
O3 In1 O2 56.94(9) 1_655 1_655 ?
O3 In1 O4 136.70(10) 1_655 . ?
O2 In1 Cl2 88.73(7) 1_655 . ?
O2 In1 Cl1 90.81(7) 1_655 . ?
O2 In1 O006 139.19(8) 1_655 . ?
O4 In1 Cl2 91.74(7) . . ?
O4 In1 Cl1 87.49(7) . . ?
O4 In1 O006 140.82(10) . . ?
O4 In1 O2 79.92(10) . 1_655 ?
C2 Fe02 C6 41.11(15) . . ?
C2 Fe02 C3 41.20(14) . . ?
C2 Fe02 C4 68.67(14) . . ?
C2 Fe02 C9 160.61(15) . . ?
C2 Fe02 C8 157.14(15) . . ?
C2 Fe02 C5 68.67(14) . . ?
C2 Fe02 C12 121.20(14) . . ?
C2 Fe02 C10 124.37(15) . . ?
C2 Fe02 C11 107.72(15) . . ?
C6 Fe02 C3 68.81(15) . . ?
C6 Fe02 C4 68.11(16) . . ?
C6 Fe02 C5 40.52(15) . . ?
C6 Fe02 C10 162.19(16) . . ?
C3 Fe02 C4 40.54(14) . . ?
C9 Fe02 C6 156.19(15) . . ?
C9 Fe02 C3 123.01(15) . . ?
C9 Fe02 C4 106.39(16) . . ?
C9 Fe02 C5 120.42(15) . . ?
C9 Fe02 C12 69.38(16) . . ?
C9 Fe02 C10 40.71(15) . . ?
C8 Fe02 C6 121.24(16) . . ?
C8 Fe02 C3 160.11(14) . . ?
C8 Fe02 C4 123.67(15) . . ?
C8 Fe02 C9 41.13(15) . . ?
C8 Fe02 C5 107.31(15) . . ?
C8 Fe02 C12 41.56(14) . . ?
C8 Fe02 C10 68.75(15) . . ?
C8 Fe02 C11 68.81(15) . . ?
C5 Fe02 C3 68.21(15) . . ?
C5 Fe02 C4 40.16(16) . . ?
C5 Fe02 C10 155.56(17) . . ?
C12 Fe02 C6 108.14(16) . . ?
C12 Fe02 C3 156.69(14) . . ?
C12 Fe02 C4 161.62(16) . . ?
C12 Fe02 C5 125.42(16) . . ?
C12 Fe02 C10 68.60(18) . . ?
C10 Fe02 C3 106.86(16) . . ?
C10 Fe02 C4 120.58(18) . . ?
C11 Fe02 C6 125.37(17) . . ?
C11 Fe02 C3 121.42(16) . . ?
C11 Fe02 C4 156.52(18) . . ?
C11 Fe02 C9 68.92(16) . . ?
C11 Fe02 C5 162.10(19) . . ?
C11 Fe02 C12 40.24(16) . . ?
C11 Fe02 C10 40.97(18) . . ?
C13 P1 C19 110.28(16) . . ?
C13 P1 C31 106.78(17) . . ?
C13 P1 C25 109.37(17) . . ?
C31 P1 C19 109.80(16) . . ?
C25 P1 C19 110.25(17) . . ?
C25 P1 C31 110.31(17) . . ?
C7 O006 In1 89.7(2) . . ?
C7 O5 In1 94.3(2) . . ?
C1 O3 In1 93.3(2) . 1_455 ?
C1 O2 In1 90.3(2) . 1_455 ?
In1 O4 H4A 109.5 . . ?
In1 O4 H4B 109.2 . . ?
H4A O4 H4B 104.5 . . ?
C1 C2 Fe02 121.9(2) . . ?
C6 C2 Fe02 69.93(19) . . ?
C6 C2 C1 126.9(3) . . ?
C6 C2 C3 107.7(3) . . ?
C3 C2 Fe02 70.26(19) . . ?
C3 C2 C1 125.3(3) . . ?
O3 C1 In1 58.04(17) . 1_455 ?
O3 C1 C2 119.5(3) . . ?
O2 C1 In1 61.40(18) . 1_455 ?
O2 C1 O3 119.4(3) . . ?
O2 C1 C2 121.0(3) . . ?
C2 C1 In1 177.5(3) . 1_455 ?
C18 C13 P1 118.1(3) . . ?
C14 C13 P1 121.8(3) . . ?
C14 C13 C18 120.1(3) . . ?
C20 C19 P1 119.1(3) . . ?
C20 C19 C24 119.4(3) . . ?
C24 C19 P1 121.5(3) . . ?
Fe02 C6 H6 125(2) . . ?
C2 C6 Fe02 68.95(19) . . ?
C2 C6 H6 124(3) . . ?
C5 C6 Fe02 69.8(2) . . ?
C5 C6 C2 107.7(3) . . ?
C5 C6 H6 128(3) . . ?
O006 C7 O5 119.1(3) . . ?
O006 C7 C8 121.0(3) . . ?
O5 C7 C8 119.9(3) . . ?
Fe02 C3 H3 126.8 . . ?
C2 C3 Fe02 68.54(19) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 Fe02 69.9(2) . . ?
C4 C3 C2 107.4(3) . . ?
C4 C3 H3 126.3 . . ?
C36 C31 P1 118.8(3) . . ?
C32 C31 P1 122.2(3) . . ?
C32 C31 C36 119.0(4) . . ?
Fe02 C4 H4 126.8 . . ?
C3 C4 Fe02 69.6(2) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Fe02 69.4(2) . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 H4 125.8 . . ?
Fe02 C9 H9 126.4 . . ?
C8 C9 Fe02 69.0(2) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 Fe02 70.0(2) . . ?
C10 C9 H9 126.1 . . ?
C10 C9 C8 107.7(4) . . ?
C7 C8 Fe02 121.7(2) . . ?
C9 C8 Fe02 69.8(2) . . ?
C9 C8 C7 126.6(3) . . ?
C9 C8 C12 107.9(3) . . ?
C12 C8 Fe02 69.7(2) . . ?
C12 C8 C7 125.3(3) . . ?
C26 C25 P1 120.4(3) . . ?
C30 C25 P1 120.1(3) . . ?
C30 C25 C26 119.5(4) . . ?
Fe02 C5 H5 125.9 . . ?
C6 C5 Fe02 69.7(2) . . ?
C6 C5 H5 125.6 . . ?
C4 C5 Fe02 70.4(2) . . ?
C4 C5 C6 108.8(3) . . ?
C4 C5 H5 125.6 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.5(4) . . ?
C35 C36 H36 119.8 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
Fe02 C12 H12 126.9 . . ?
C8 C12 Fe02 68.8(2) . . ?
C8 C12 H12 126.2 . . ?
C11 C12 Fe02 69.7(2) . . ?
C11 C12 C8 107.6(4) . . ?
C11 C12 H12 126.2 . . ?
Fe02 C10 H10 127.3 . . ?
C9 C10 Fe02 69.3(2) . . ?
C9 C10 H10 126.1 . . ?
C9 C10 C11 107.9(4) . . ?
C11 C10 Fe02 69.0(2) . . ?
C11 C10 H10 126.1 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.7(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.5(4) . . ?
C29 C30 H30 120.2 . . ?
Fe02 C11 H11 125.9 . . ?
C12 C11 Fe02 70.1(2) . . ?
C12 C11 C10 108.9(3) . . ?
C12 C11 H11 125.5 . . ?
C10 C11 Fe02 70.0(2) . . ?
C10 C11 H11 125.5 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C36 C35 H35 122(3) . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 118(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.1 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.5(5) . . ?
C28 C29 H29 119.7 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 H33 119.4 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
H1A O1 H1B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4B O006 0.87 2.02 2.773(4) 144.5 4_565 yes
O1 H1A O3 0.87 2.11 2.964(4) 168.4 3_667 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.544
_oxdiff_exptl_absorpt_empirical_full_min 0.641

# start Validation Reply Form
_vrf_PLAT420_In-MOF-6            
;
PROBLEM: D-H Bond Without Acceptor  O4       --H4A      .     Please Check 
RESPONSE: There are no suitable acceptors around   this H atom of coordination water.
;
_vrf_RADNW01_In-MOF-6            
;
PROBLEM: The radiation wavelength lies outside the expected range
RESPONSE: The radiation wavelength of GaK\a is 1.3405 \~A?.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_In-MOF-7
_database_code_depnum_ccdc_archive 'CCDC 2204901'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H13 Fe In N2 O5'
_chemical_formula_sum            'C15 H13 Fe In N2 O5'
_chemical_formula_weight         471.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In Fe N O C H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1337 3.9104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.1609(7)
_cell_length_b                   9.7351(5)
_cell_length_c                   22.3468(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3950.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5608
_cell_measurement_temperature    299.99(12)
_cell_measurement_theta_max      60.0940
_cell_measurement_theta_min      3.4550
_shelx_estimated_absorpt_T_max   0.396
_shelx_estimated_absorpt_T_min   0.347
_exptl_absorpt_coefficient_mu    10.581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14627
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.368
_diffrn_reflns_theta_min         4.039
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.99(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     61.00 136.00   0.50    0.61    --   72.18  54.00  35.00  150
  2  ω     79.00 119.00   0.50    0.61    --   72.18 125.00-120.00   80
  3  ω     51.00  80.00   0.50    0.61    --   72.18 -66.00  80.00   58
  4  ω      4.00  47.00   0.50    0.61    --   72.18 -66.00  80.00   86
  5  ω    -71.00 -11.00   0.50    0.15    --   -1.56 -38.00  60.00  120
  6  ω   -118.00 -32.00   0.50    0.61    --  -75.30 140.00 -94.00  172
  7  ω   -148.00-111.00   0.50    0.61    --  -75.30 -99.00  30.00   74
  8  ω   -126.00-101.00   0.50    0.61    --  -75.30 -99.00-120.00   50
  9  ω     23.00  72.00   0.50    0.15    --   -1.56  38.00   0.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0449537000
_diffrn_orient_matrix_UB_12      -0.0790552000
_diffrn_orient_matrix_UB_13      0.0326244000
_diffrn_orient_matrix_UB_21      0.0297486000
_diffrn_orient_matrix_UB_22      0.0504136000
_diffrn_orient_matrix_UB_23      0.0503156000
_diffrn_orient_matrix_UB_31      -0.0502632000
_diffrn_orient_matrix_UB_32      0.1006282000
_diffrn_orient_matrix_UB_33      0.0005663000
_diffrn_oxdiff_digest_frames     
;
017c3e9549b999966f8cff89cc602c8b9500888ba75
;
_diffrn_oxdiff_digest_hkl        
;
016f37846dc25697fbf68e21bf7a7f5a8164ac
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3167
_reflns_number_total             4347
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+41.9847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1a,H1b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.36446(3) 0.53770(6) 0.45352(2) 0.03069(19) Uani 1 1 d . . . . .
Fe1 Fe 0.60444(8) 0.46165(17) 0.29991(6) 0.0473(4) Uani 1 1 d . . . . .
O1 O 0.4513(4) 0.6862(7) 0.4806(4) 0.059(2) Uani 1 1 d . . . . .
H1A H 0.436230 0.768927 0.474840 0.089 Uiso 1 1 d GR . . . .
H1B H 0.488840 0.678760 0.457277 0.089 Uiso 1 1 d GR . . . .
O2 O 0.4577(3) 0.3997(7) 0.4194(3) 0.0400(14) Uani 1 1 d . . . . .
O3 O 0.6090(3) 0.5894(7) 0.4623(3) 0.0418(15) Uani 1 1 d . . . . .
O4 O 0.4089(3) 0.5417(7) 0.3540(3) 0.0441(15) Uani 1 1 d . . . . .
O5 O 0.6925(4) 0.4296(7) 0.4534(3) 0.0497(17) Uani 1 1 d . . . . .
N1 N 0.2929(4) 0.7055(7) 0.4239(3) 0.0326(15) Uani 1 1 d . . . . .
N2 N 0.2132(3) 0.8778(7) 0.4247(3) 0.0314(15) Uani 1 1 d . . . . .
C1 C 0.6541(5) 0.5226(10) 0.4299(4) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.2545(5) 0.7934(9) 0.4571(4) 0.0374(19) Uani 1 1 d . . . . .
H2 H 0.256479 0.795581 0.498651 0.045 Uiso 1 1 calc R . . . .
C3 C 0.4541(5) 0.4498(10) 0.3662(4) 0.042(2) Uani 1 1 d . . . . .
C4 C 0.5027(5) 0.3877(10) 0.3210(5) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.2749(5) 0.7376(10) 0.3665(4) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.293256 0.694132 0.332560 0.051 Uiso 1 1 calc R . . . .
C6 C 0.5572(6) 0.2861(11) 0.3311(5) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.567769 0.244519 0.367572 0.066 Uiso 1 1 calc R . . . .
C7 C 0.2259(5) 0.8431(10) 0.3663(4) 0.045(2) Uani 1 1 d . . . . .
H7 H 0.204876 0.884042 0.332804 0.054 Uiso 1 1 calc R . . . .
C8 C 0.5061(6) 0.4228(13) 0.2586(5) 0.057(3) Uani 1 1 d . . . . .
H8 H 0.476996 0.487509 0.239166 0.068 Uiso 1 1 calc R . . . .
C9 C 0.6623(5) 0.5558(11) 0.3660(4) 0.045(2) Uani 1 1 d . . . . .
C10 C 0.5921(8) 0.2593(13) 0.2768(6) 0.072(4) Uani 1 1 d . . . . .
H10 H 0.629929 0.196236 0.271164 0.086 Uiso 1 1 calc R . . . .
C11 C 0.6180(6) 0.6520(12) 0.3345(5) 0.055(3) Uani 1 1 d . . . . .
H11 H 0.580608 0.705123 0.351015 0.066 Uiso 1 1 calc R . . . .
C12 C 0.6403(7) 0.6535(13) 0.2742(5) 0.066(3) Uani 1 1 d . . . . .
H12 H 0.620921 0.708468 0.244045 0.079 Uiso 1 1 calc R . . . .
C13 C 0.7109(6) 0.4947(14) 0.3242(5) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.745505 0.426587 0.332156 0.078 Uiso 1 1 calc R . . . .
C14 C 0.6969(8) 0.5570(15) 0.2680(5) 0.074(4) Uani 1 1 d . . . . .
H14 H 0.721430 0.536941 0.232521 0.088 Uiso 1 1 calc R . . . .
C15 C 0.5617(7) 0.3412(16) 0.2323(6) 0.079(4) Uani 1 1 d . . . . .
H15 H 0.575466 0.342144 0.192223 0.095 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.224(6) . ?
In1 O2 2.292(6) . ?
In1 O3 2.303(6) 5_666 ?
In1 O4 2.366(6) . ?
In1 O5 2.344(7) 5_666 ?
In1 N1 2.190(7) . ?
In1 N2 2.197(6) 8_655 ?
In1 C1 2.691(9) 5_666 ?
Fe1 C4 2.037(10) . ?
Fe1 C6 2.036(11) . ?
Fe1 C8 2.045(12) . ?
Fe1 C9 2.031(10) . ?
Fe1 C10 2.049(12) . ?
Fe1 C11 2.023(12) . ?
Fe1 C12 2.059(11) . ?
Fe1 C13 2.034(12) . ?
Fe1 C14 2.047(12) . ?
Fe1 C15 2.064(13) . ?
O1 H1A 0.8602 . ?
O1 H1B 0.8601 . ?
O2 C3 1.286(11) . ?
O3 C1 1.272(11) . ?
O4 C3 1.245(11) . ?
O5 C1 1.257(12) . ?
N1 C2 1.330(11) . ?
N1 C5 1.361(11) . ?
N2 C2 1.327(10) . ?
N2 C7 1.368(11) . ?
C1 C9 1.473(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.473(13) . ?
C4 C6 1.417(14) . ?
C4 C8 1.435(14) . ?
C5 H5 0.9300 . ?
C5 C7 1.359(13) . ?
C6 H6 0.9300 . ?
C6 C10 1.394(15) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C15 1.413(16) . ?
C9 C11 1.420(15) . ?
C9 C13 1.416(14) . ?
C10 H10 0.9300 . ?
C10 C15 1.388(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.407(16) . ?
C12 H12 0.9300 . ?
C12 C14 1.399(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.419(18) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 O2 87.0(3) . . ?
O1 In1 O3 88.8(3) . 5_666 ?
O1 In1 O4 90.2(3) . . ?
O1 In1 O5 89.1(3) . 5_666 ?
O1 In1 C1 88.1(3) . 5_666 ?
O2 In1 O3 78.6(2) . 5_666 ?
O2 In1 O4 56.3(2) . . ?
O2 In1 O5 134.5(2) . 5_666 ?
O2 In1 C1 106.7(3) . 5_666 ?
O3 In1 O4 134.9(2) 5_666 . ?
O3 In1 O5 56.0(2) 5_666 5_666 ?
O3 In1 C1 28.2(3) 5_666 5_666 ?
O4 In1 C1 163.0(3) . 5_666 ?
O5 In1 O4 169.1(2) 5_666 . ?
O5 In1 C1 27.8(3) 5_666 5_666 ?
N1 In1 O1 91.0(3) . . ?
N1 In1 O2 140.8(2) . . ?
N1 In1 O3 140.5(2) . 5_666 ?
N1 In1 O4 84.6(2) . . ?
N1 In1 O5 84.6(2) . 5_666 ?
N1 In1 N2 93.4(3) . 8_655 ?
N1 In1 C1 112.4(3) . 5_666 ?
N2 In1 O1 174.8(3) 8_655 . ?
N2 In1 O2 87.8(3) 8_655 . ?
N2 In1 O3 89.6(2) 8_655 5_666 ?
N2 In1 O4 87.4(2) 8_655 . ?
N2 In1 O5 94.2(3) 8_655 5_666 ?
N2 In1 C1 92.8(3) 8_655 5_666 ?
C4 Fe1 C8 41.2(4) . . ?
C4 Fe1 C10 67.6(4) . . ?
C4 Fe1 C12 132.2(5) . . ?
C4 Fe1 C14 169.8(5) . . ?
C4 Fe1 C15 68.1(4) . . ?
C6 Fe1 C4 40.7(4) . . ?
C6 Fe1 C8 68.4(5) . . ?
C6 Fe1 C10 39.9(4) . . ?
C6 Fe1 C12 172.0(5) . . ?
C6 Fe1 C14 147.8(5) . . ?
C6 Fe1 C15 67.4(5) . . ?
C8 Fe1 C10 67.2(6) . . ?
C8 Fe1 C12 108.5(5) . . ?
C8 Fe1 C14 130.0(5) . . ?
C8 Fe1 C15 40.2(5) . . ?
C9 Fe1 C4 117.4(4) . . ?
C9 Fe1 C6 110.4(4) . . ?
C9 Fe1 C8 149.6(4) . . ?
C9 Fe1 C10 132.4(6) . . ?
C9 Fe1 C12 68.3(4) . . ?
C9 Fe1 C13 40.8(4) . . ?
C9 Fe1 C14 67.9(4) . . ?
C9 Fe1 C15 169.5(5) . . ?
C10 Fe1 C12 146.7(5) . . ?
C10 Fe1 C15 39.5(6) . . ?
C11 Fe1 C4 110.2(4) . . ?
C11 Fe1 C6 133.6(4) . . ?
C11 Fe1 C8 116.6(5) . . ?
C11 Fe1 C9 41.0(4) . . ?
C11 Fe1 C10 172.1(5) . . ?
C11 Fe1 C12 40.3(5) . . ?
C11 Fe1 C13 68.7(5) . . ?
C11 Fe1 C14 67.5(5) . . ?
C11 Fe1 C15 147.8(6) . . ?
C12 Fe1 C15 115.5(6) . . ?
C13 Fe1 C4 148.9(5) . . ?
C13 Fe1 C6 116.2(5) . . ?
C13 Fe1 C8 168.5(4) . . ?
C13 Fe1 C10 108.9(6) . . ?
C13 Fe1 C12 68.3(5) . . ?
C13 Fe1 C14 40.7(5) . . ?
C13 Fe1 C15 130.0(5) . . ?
C14 Fe1 C10 116.0(5) . . ?
C14 Fe1 C12 39.8(5) . . ?
C14 Fe1 C15 108.1(5) . . ?
In1 O1 H1A 110.0 . . ?
In1 O1 H1B 110.0 . . ?
H1A O1 H1B 104.0 . . ?
C3 O2 In1 92.8(5) . . ?
C1 O3 In1 93.1(6) . 5_666 ?
C3 O4 In1 90.4(6) . . ?
C1 O5 In1 91.6(5) . 5_666 ?
C2 N1 In1 128.5(6) . . ?
C2 N1 C5 104.6(7) . . ?
C5 N1 In1 126.8(6) . . ?
C2 N2 In1 130.0(6) . 8_665 ?
C2 N2 C7 105.8(7) . . ?
C7 N2 In1 124.2(6) . 8_665 ?
O3 C1 In1 58.7(5) . 5_666 ?
O3 C1 C9 120.2(9) . . ?
O5 C1 In1 60.5(5) . 5_666 ?
O5 C1 O3 119.2(8) . . ?
O5 C1 C9 120.5(9) . . ?
C9 C1 In1 178.6(7) . 5_666 ?
N1 C2 H2 123.5 . . ?
N2 C2 N1 113.0(7) . . ?
N2 C2 H2 123.5 . . ?
O2 C3 C4 116.7(8) . . ?
O4 C3 O2 120.6(9) . . ?
O4 C3 C4 122.7(9) . . ?
C3 C4 Fe1 123.9(7) . . ?
C6 C4 Fe1 69.6(6) . . ?
C6 C4 C3 126.5(9) . . ?
C6 C4 C8 107.0(9) . . ?
C8 C4 Fe1 69.7(6) . . ?
C8 C4 C3 126.4(9) . . ?
N1 C5 H5 125.3 . . ?
C7 C5 N1 109.5(8) . . ?
C7 C5 H5 125.3 . . ?
Fe1 C6 H6 125.3 . . ?
C4 C6 Fe1 69.7(6) . . ?
C4 C6 H6 126.0 . . ?
C10 C6 Fe1 70.6(7) . . ?
C10 C6 C4 108.0(11) . . ?
C10 C6 H6 126.0 . . ?
N2 C7 H7 126.4 . . ?
C5 C7 N2 107.1(8) . . ?
C5 C7 H7 126.4 . . ?
Fe1 C8 H8 125.6 . . ?
C4 C8 Fe1 69.1(6) . . ?
C4 C8 H8 126.3 . . ?
C15 C8 Fe1 70.6(7) . . ?
C15 C8 C4 107.5(11) . . ?
C15 C8 H8 126.3 . . ?
C1 C9 Fe1 123.7(6) . . ?
C11 C9 Fe1 69.2(6) . . ?
C11 C9 C1 124.6(9) . . ?
C13 C9 Fe1 69.7(7) . . ?
C13 C9 C1 127.6(10) . . ?
C13 C9 C11 107.7(10) . . ?
Fe1 C10 H10 126.0 . . ?
C6 C10 Fe1 69.5(6) . . ?
C6 C10 H10 125.2 . . ?
C15 C10 Fe1 70.9(8) . . ?
C15 C10 C6 109.6(11) . . ?
C15 C10 H10 125.2 . . ?
Fe1 C11 H11 124.9 . . ?
C9 C11 Fe1 69.8(6) . . ?
C9 C11 H11 125.7 . . ?
C12 C11 Fe1 71.2(7) . . ?
C12 C11 C9 108.6(11) . . ?
C12 C11 H11 125.7 . . ?
Fe1 C12 H12 127.2 . . ?
C11 C12 Fe1 68.5(6) . . ?
C11 C12 H12 126.3 . . ?
C14 C12 Fe1 69.6(7) . . ?
C14 C12 C11 107.4(11) . . ?
C14 C12 H12 126.3 . . ?
Fe1 C13 H13 125.5 . . ?
C9 C13 Fe1 69.5(6) . . ?
C9 C13 H13 126.5 . . ?
C9 C13 C14 107.0(11) . . ?
C14 C13 Fe1 70.1(7) . . ?
C14 C13 H13 126.5 . . ?
Fe1 C14 H14 126.5 . . ?
C12 C14 Fe1 70.6(7) . . ?
C12 C14 C13 109.3(10) . . ?
C12 C14 H14 125.3 . . ?
C13 C14 Fe1 69.2(6) . . ?
C13 C14 H14 125.3 . . ?
Fe1 C15 H15 126.7 . . ?
C8 C15 Fe1 69.2(7) . . ?
C8 C15 H15 126.0 . . ?
C10 C15 Fe1 69.7(7) . . ?
C10 C15 C8 108.0(10) . . ?
C10 C15 H15 126.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.534
_oxdiff_exptl_absorpt_empirical_full_min 0.533

# start Validation Reply Form
_vrf_PLAT420_In-MOF-7            
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1A      .     Please Check 
RESPONSE: There are no suitable acceptors around   this H atom of coordination water.
;
_vrf_RADNW01_In-MOF-7            
;
PROBLEM: The radiation wavelength lies outside the expected range
RESPONSE: The radiation wavelength of GaK\a is 1.3405 \~A?.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_In-MOF-4
_database_code_depnum_ccdc_archive 'CCDC 2204900'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H8 Cl Fe In O6, C16 H18 N3 S'
_chemical_formula_sum            'C29 H26 Cl Fe In N3 O6 S'
_chemical_formula_weight         750.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         InFeCNOH
_chemical_oxdiff_usercomment     InFeCHOH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2760 2.5770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1340 3.9100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.5179(3)
_cell_length_b                   13.4210(5)
_cell_length_c                   17.7970(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.078(3)
_cell_angle_gamma                90
_cell_volume                     2978.21(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24464
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.9670
_cell_measurement_theta_min      3.0520
_shelx_estimated_absorpt_T_max   0.473
_shelx_estimated_absorpt_T_min   0.422
_exptl_absorpt_coefficient_mu    8.010
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1489
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52468
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.742
_diffrn_reflns_theta_min         2.863
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  26.00   0.50    0.33    --   -0.70 -25.00-176.00  212
  2  ω     50.00 156.00   0.50    1.80    --   76.48  25.00 -12.00  212
  3  ω    -72.00   1.00   0.50    1.80    --  -77.89  25.00 -12.00  146
  4  ω   -157.00 -51.00   0.50    1.80    --  -77.89 -25.00-176.00  212
  5  ω    -27.00  79.00   0.50    0.33    --   -0.70  25.00 -12.00  212
  6  ω     -8.00  39.00   0.50    0.33    --   -0.70 -99.00-180.00   94
  7  ω     -8.00  39.00   0.50    0.33    --   -0.70 -99.00 -30.00   94
  8  ω      2.00 105.00   0.50    1.80    --   76.48 -77.00 150.00  206
  9  ω      2.00 106.00   0.50    1.80    --   76.48 -99.00  90.00  208
 10  ω     20.00 111.00   0.50    1.80    --   76.48-125.00 -90.00  182
 11  ω     -1.00  71.00   0.50    1.80    --   76.48 -38.00   0.00  144
 12  ω     20.00 111.00   0.50    1.80    --   76.48-125.00 -60.00  182
 13  ω     20.00 111.00   0.50    1.80    --   76.48-125.00 120.00  182
 14  ω      2.00  96.00   0.50    1.80    --   76.48 -57.00 150.00  188
 15  ω     79.00 150.00   0.50    1.80    --   76.48 125.00-120.00  142
 16  ω     -3.00  72.00   0.50    1.80    --   76.48 -25.00-176.00  150
 17  ω   -107.00  -4.00   0.50    1.80    --  -77.89  77.00  30.00  206
 18  ω    -96.00  -4.00   0.50    1.80    --  -77.89  57.00  30.00  184
 19  ω   -151.00 -79.00   0.50    1.80    --  -77.89-125.00 -30.00  144
 20  ω    -71.00  -1.00   0.50    1.80    --  -77.89  38.00   0.00  140
 21  ω     -8.00  39.00   0.50    0.33    --   -0.70 -99.00  60.00   94
 22  ω    -75.00  22.00   0.50    0.33    --   -0.70 -57.00 120.00  194
 23  ω    -32.00  80.00   0.50    0.33    --   -0.70  19.00 120.00  224
 24  ω     54.00 151.00   0.50    1.80    --   76.48  57.00 150.00  194
 25  ω     48.00 151.00   0.50    1.80    --   76.48  77.00-120.00  206
 26  ω     48.00 137.00   0.50    1.80    --   76.48  77.00   0.00  178
 27  ω     53.00  58.50   0.50    1.80    --   76.48  38.00  90.00   11
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0591487000
_diffrn_orient_matrix_UB_12      0.0829500000
_diffrn_orient_matrix_UB_13      0.0021483000
_diffrn_orient_matrix_UB_21      -0.0805791000
_diffrn_orient_matrix_UB_22      -0.0532459000
_diffrn_orient_matrix_UB_23      0.0243905000
_diffrn_orient_matrix_UB_31      0.0394353000
_diffrn_orient_matrix_UB_32      0.0157389000
_diffrn_orient_matrix_UB_33      0.0714646000
_diffrn_oxdiff_digest_frames     
;
0126ee8569048672b816f68b6ebb7c817a0004056bd
;
_diffrn_oxdiff_digest_hkl        
;
019ce766164745996f314add6edb23359e2190
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5952
_reflns_number_total             6701
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.791
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.085
_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)+(0.1304P)²+20.9067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C12(H12), C4(H4), C3(H3), C5(H5), C6(H6), C9(H9), C11(H11), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C18(H18), C23(H23), C16(H16), C26(H26), C17(H17)
2.c Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C13(H13a,H13b,H13c), C14(H14a,H14b,
 H14c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.12647(3) 0.67609(3) 0.52275(2) 0.02423(17) Uani 1 1 d . . . . .
Fe1 Fe 0.27274(7) 0.48887(8) 0.78103(5) 0.0249(2) Uani 1 1 d . . . . .
Cl1 Cl 0.09136(13) 0.85033(13) 0.53551(10) 0.0333(4) Uani 1 1 d . . . . .
O2 O 0.0900(3) 0.6482(4) 0.6481(3) 0.0282(10) Uani 1 1 d . . . . .
O4 O -0.1400(3) 0.4876(4) 0.4836(3) 0.0252(9) Uani 1 1 d . . . . .
O3 O -0.0418(3) 0.6238(4) 0.5053(3) 0.0282(10) Uani 1 1 d . . . . .
O5 O 0.2648(4) 0.3201(4) 0.9470(3) 0.0285(10) Uani 1 1 d . . . . .
O1 O 0.2551(4) 0.6621(4) 0.6154(3) 0.0280(10) Uani 1 1 d . . . . .
O6 O 0.0996(4) 0.3280(4) 0.8937(3) 0.0318(11) Uani 1 1 d . . . . .
N2 N 0.4661(4) 1.0798(4) 0.6470(3) 0.0258(11) Uani 1 1 d . . . . .
N3 N 0.1349(4) 0.9513(5) 0.8101(3) 0.0309(12) Uani 1 1 d . . . . .
N1 N 0.7393(4) 0.8587(5) 0.4847(3) 0.0312(12) Uani 1 1 d . . . . .
C21 C 0.3870(5) 1.0428(5) 0.6847(4) 0.0264(13) Uani 1 1 d . . . . .
C00F C -0.0522(4) 0.5330(5) 0.4972(4) 0.0231(12) Uani 1 1 d . . . . .
C8 C 0.2403(5) 0.3481(5) 0.8143(4) 0.0291(14) Uani 1 1 d . . . . .
C22 C 0.3603(4) 0.9397(5) 0.6918(4) 0.0227(12) Uani 1 1 d . . . . .
C15 C 0.6728(5) 0.9099(5) 0.5260(4) 0.0244(12) Uani 1 1 d . . . . .
C20 C 0.5306(5) 1.0205(5) 0.6107(4) 0.0256(13) Uani 1 1 d . . . . .
C12 C 0.3511(6) 0.3571(6) 0.8001(4) 0.0327(15) Uani 1 1 d . . . . .
H12 H 0.410525 0.346750 0.834375 0.039 Uiso 1 1 d R . . . .
C25 C 0.2396(5) 1.0839(6) 0.7613(4) 0.0302(14) Uani 1 1 d . . . . .
H25 H 0.198918 1.131954 0.783240 0.036 Uiso 1 1 calc R . . . .
C18 C 0.5928(5) 0.8612(5) 0.5627(4) 0.0264(13) Uani 1 1 d . . . . .
H18 H 0.585795 0.792313 0.558946 0.032 Uiso 1 1 calc R . . . .
C24 C 0.2149(5) 0.9808(5) 0.7695(4) 0.0263(13) Uani 1 1 d . . . . .
C4 C 0.3547(5) 0.5961(6) 0.8463(4) 0.0315(14) Uani 1 1 d . . . . .
H4 H 0.418236 0.588036 0.876968 0.038 Uiso 1 1 d R . . . .
C1 C 0.1902(5) 0.6465(5) 0.6649(4) 0.0262(13) Uani 1 1 d . . . . .
C23 C 0.2774(5) 0.9092(5) 0.7344(4) 0.0260(13) Uani 1 1 d . . . . .
H23 H 0.263111 0.841681 0.739697 0.031 Uiso 1 1 calc R . . . .
C16 C 0.6816(5) 1.0166(5) 0.5328(4) 0.0285(14) Uani 1 1 d . . . . .
H16 H 0.734600 1.050020 0.509377 0.034 Uiso 1 1 calc R . . . .
C2 C 0.2336(5) 0.6279(5) 0.7442(4) 0.0260(13) Uani 1 1 d . . . . .
C26 C 0.3226(5) 1.1121(5) 0.7214(4) 0.0286(13) Uani 1 1 d . . . . .
H26 H 0.337986 1.179633 0.717884 0.034 Uiso 1 1 calc R . . . .
C3 C 0.3457(6) 0.6229(6) 0.7682(4) 0.0318(14) Uani 1 1 d . . . . .
H3 H 0.402009 0.634881 0.738691 0.038 Uiso 1 1 d R . . . .
C19 C 0.5243(5) 0.9149(5) 0.6046(3) 0.0245(12) Uani 1 1 d . . . . .
C17 C 0.6136(5) 1.0690(5) 0.5729(4) 0.0267(13) Uani 1 1 d . . . . .
H17 H 0.620544 1.137937 0.576129 0.032 Uiso 1 1 calc R . . . .
C5 C 0.2484(6) 0.5837(6) 0.8691(4) 0.0323(15) Uani 1 1 d . . . . .
H5 H 0.231299 0.565930 0.917067 0.039 Uiso 1 1 d R . . . .
C6 C 0.1742(6) 0.6033(5) 0.8063(4) 0.0297(14) Uani 1 1 d . . . . .
H6 H 0.099899 0.600473 0.805676 0.036 Uiso 1 1 d R . . . .
C9 C 0.1759(6) 0.3726(6) 0.7464(4) 0.0344(16) Uani 1 1 d . . . . .
H9 H 0.101318 0.373186 0.740392 0.041 Uiso 1 1 d R . . . .
C7 C 0.1998(6) 0.3311(5) 0.8876(4) 0.0282(14) Uani 1 1 d . . . . .
C11 C 0.3518(6) 0.3854(6) 0.7220(4) 0.0369(17) Uani 1 1 d . . . . .
H11 H 0.412724 0.395376 0.696570 0.044 Uiso 1 1 d R . . . .
C10 C 0.2440(7) 0.3955(6) 0.6902(4) 0.0371(17) Uani 1 1 d . . . . .
H10 H 0.222411 0.414041 0.640805 0.045 Uiso 1 1 d R . . . .
C28 C 0.0688(6) 1.0228(6) 0.8469(4) 0.0369(16) Uani 1 1 d . . . . .
H28A H 0.113267 1.061415 0.882625 0.055 Uiso 1 1 calc GR . . . .
H28B H 0.015916 0.987689 0.872557 0.055 Uiso 1 1 calc GR . . . .
H28C H 0.033569 1.066220 0.809632 0.055 Uiso 1 1 calc GR . . . .
C29 C 0.1157(6) 0.8456(6) 0.8221(5) 0.0346(16) Uani 1 1 d . . . . .
H29A H 0.100065 0.813223 0.774301 0.052 Uiso 1 1 calc GR . . . .
H29B H 0.056054 0.837754 0.851974 0.052 Uiso 1 1 calc GR . . . .
H29C H 0.178487 0.816092 0.848000 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.7251(6) 0.7526(6) 0.4707(5) 0.0396(17) Uani 1 1 d . . . . .
H13A H 0.744364 0.716369 0.516411 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.770090 0.731966 0.432596 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.651476 0.739442 0.453872 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.8279(5) 0.9068(6) 0.4503(4) 0.0345(16) Uani 1 1 d . . . . .
H14A H 0.799741 0.954237 0.413389 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.868766 0.857303 0.426466 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.873294 0.940321 0.488633 0.052 Uiso 1 1 calc GR . . . .
S1 S 0.42865(12) 0.84790(12) 0.64725(10) 0.0264(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Cl1 2.3940(18) . ?
In1 O2 2.346(5) . ?
In1 O4 2.206(5) 3_566 ?
In1 O3 2.216(4) . ?
In1 O5 2.287(5) 4_565 ?
In1 O1 2.208(5) . ?
In1 O6 2.292(5) 4_565 ?
In1 C7 2.650(7) 4_565 ?
Fe1 C8 2.031(8) . ?
Fe1 C12 2.036(7) . ?
Fe1 C4 2.065(7) . ?
Fe1 C2 2.024(7) . ?
Fe1 C3 2.040(8) . ?
Fe1 C5 2.062(7) . ?
Fe1 C6 2.044(7) . ?
Fe1 C9 2.038(8) . ?
Fe1 C11 2.049(7) . ?
Fe1 C10 2.052(7) . ?
O2 C1 1.264(8) . ?
O4 C00F 1.262(7) . ?
O3 C00F 1.232(8) . ?
O5 C7 1.284(9) . ?
O1 C1 1.268(8) . ?
O6 C7 1.269(9) . ?
N2 C21 1.340(9) . ?
N2 C20 1.339(9) . ?
N3 C24 1.346(9) . ?
N3 C28 1.459(9) . ?
N3 C29 1.458(10) . ?
N1 C15 1.347(9) . ?
N1 C13 1.453(11) . ?
N1 C14 1.463(9) . ?
C21 C22 1.431(9) . ?
C21 C26 1.426(9) . ?
C00F C00F 1.575(12) 3_566 ?
C8 C12 1.436(10) . ?
C8 C9 1.431(10) . ?
C8 C7 1.460(10) . ?
C22 C23 1.400(9) . ?
C22 S1 1.732(6) . ?
C15 C18 1.405(9) . ?
C15 C16 1.441(10) . ?
C20 C19 1.423(10) . ?
C20 C17 1.443(9) . ?
C12 H12 0.9304 . ?
C12 C11 1.441(10) . ?
C25 H25 0.9300 . ?
C25 C24 1.428(10) . ?
C25 C26 1.363(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(10) . ?
C24 C23 1.417(9) . ?
C4 H4 0.9302 . ?
C4 C3 1.431(10) . ?
C4 C5 1.433(10) . ?
C1 C2 1.487(9) . ?
C23 H23 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.355(10) . ?
C2 C3 1.432(9) . ?
C2 C6 1.425(9) . ?
C26 H26 0.9300 . ?
C3 H3 0.9299 . ?
C19 S1 1.725(7) . ?
C17 H17 0.9300 . ?
C5 H5 0.9301 . ?
C5 C6 1.413(10) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.404(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.423(11) . ?
C10 H10 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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
Cl1 In1 C7 101.71(15) . 4_565 ?
O2 In1 Cl1 90.74(13) . . ?
O2 In1 C7 165.67(19) . 4_565 ?
O4 In1 Cl1 173.08(12) 3_566 . ?
O4 In1 O2 84.94(18) 3_566 . ?
O4 In1 O3 75.74(17) 3_566 . ?
O4 In1 O5 85.81(17) 3_566 4_565 ?
O4 In1 O1 84.24(17) 3_566 . ?
O4 In1 O6 86.01(18) 3_566 4_565 ?
O4 In1 C7 83.29(19) 3_566 4_565 ?
O3 In1 Cl1 98.19(13) . . ?
O3 In1 O2 79.66(17) . . ?
O3 In1 O5 133.17(18) . 4_565 ?
O3 In1 O6 78.38(18) . 4_565 ?
O3 In1 C7 105.2(2) . 4_565 ?
O5 In1 Cl1 100.89(13) 4_565 . ?
O5 In1 O2 141.73(17) 4_565 . ?
O5 In1 O6 57.42(17) 4_565 4_565 ?
O5 In1 C7 29.0(2) 4_565 4_565 ?
O1 In1 Cl1 98.04(14) . . ?
O1 In1 O2 57.79(16) . . ?
O1 In1 O3 134.37(18) . . ?
O1 In1 O5 84.36(17) . 4_565 ?
O1 In1 O6 141.13(18) . 4_565 ?
O1 In1 C7 112.7(2) . 4_565 ?
O6 In1 Cl1 96.11(14) 4_565 . ?
O6 In1 O2 157.71(17) 4_565 . ?
O6 In1 C7 28.6(2) 4_565 4_565 ?
C8 Fe1 C12 41.4(3) . . ?
C8 Fe1 C4 125.9(3) . . ?
C8 Fe1 C3 162.9(3) . . ?
C8 Fe1 C5 107.8(3) . . ?
C8 Fe1 C6 119.6(3) . . ?
C8 Fe1 C9 41.2(3) . . ?
C8 Fe1 C11 68.7(3) . . ?
C8 Fe1 C10 68.7(3) . . ?
C12 Fe1 C4 107.7(3) . . ?
C12 Fe1 C3 124.8(3) . . ?
C12 Fe1 C5 120.7(3) . . ?
C12 Fe1 C6 155.1(3) . . ?
C12 Fe1 C9 69.5(3) . . ?
C12 Fe1 C11 41.3(3) . . ?
C12 Fe1 C10 69.4(3) . . ?
C2 Fe1 C8 154.6(3) . . ?
C2 Fe1 C12 162.6(3) . . ?
C2 Fe1 C4 68.5(3) . . ?
C2 Fe1 C3 41.3(3) . . ?
C2 Fe1 C5 68.2(3) . . ?
C2 Fe1 C6 41.0(3) . . ?
C2 Fe1 C9 119.2(3) . . ?
C2 Fe1 C11 124.9(3) . . ?
C2 Fe1 C10 106.7(3) . . ?
C3 Fe1 C4 40.8(3) . . ?
C3 Fe1 C5 68.8(3) . . ?
C3 Fe1 C6 69.3(3) . . ?
C3 Fe1 C11 107.4(3) . . ?
C3 Fe1 C10 120.0(3) . . ?
C5 Fe1 C4 40.6(3) . . ?
C6 Fe1 C4 68.4(3) . . ?
C6 Fe1 C5 40.2(3) . . ?
C6 Fe1 C11 161.9(3) . . ?
C6 Fe1 C10 124.4(3) . . ?
C9 Fe1 C4 163.1(3) . . ?
C9 Fe1 C3 154.4(3) . . ?
C9 Fe1 C5 125.4(3) . . ?
C9 Fe1 C6 106.7(3) . . ?
C9 Fe1 C11 68.1(3) . . ?
C9 Fe1 C10 40.2(3) . . ?
C11 Fe1 C4 121.5(3) . . ?
C11 Fe1 C5 156.7(3) . . ?
C11 Fe1 C10 40.6(3) . . ?
C10 Fe1 C4 155.9(3) . . ?
C10 Fe1 C5 161.5(3) . . ?
C1 O2 In1 87.5(4) . . ?
C00F O4 In1 115.0(4) . 3_566 ?
C00F O3 In1 114.7(4) . . ?
C7 O5 In1 91.4(4) . 4_566 ?
C1 O1 In1 93.7(4) . . ?
C7 O6 In1 91.6(4) . 4_566 ?
C20 N2 C21 121.6(6) . . ?
C24 N3 C28 121.8(7) . . ?
C24 N3 C29 120.3(6) . . ?
C29 N3 C28 117.8(6) . . ?
C15 N1 C13 121.4(6) . . ?
C15 N1 C14 122.0(7) . . ?
C13 N1 C14 116.5(6) . . ?
N2 C21 C22 126.3(6) . . ?
N2 C21 C26 117.3(6) . . ?
C26 C21 C22 116.4(6) . . ?
O4 C00F C00F 116.3(7) . 3_566 ?
O3 C00F O4 125.6(6) . . ?
O3 C00F C00F 118.1(6) . 3_566 ?
C12 C8 Fe1 69.5(4) . . ?
C12 C8 C7 126.0(6) . . ?
C9 C8 Fe1 69.7(4) . . ?
C9 C8 C12 108.2(6) . . ?
C9 C8 C7 125.2(6) . . ?
C7 C8 Fe1 120.0(5) . . ?
C21 C22 S1 121.2(5) . . ?
C23 C22 C21 121.4(6) . . ?
C23 C22 S1 117.4(5) . . ?
N1 C15 C18 121.1(7) . . ?
N1 C15 C16 120.5(6) . . ?
C18 C15 C16 118.4(6) . . ?
N2 C20 C19 126.7(6) . . ?
N2 C20 C17 116.5(6) . . ?
C19 C20 C17 116.8(6) . . ?
Fe1 C12 H12 125.8 . . ?
C8 C12 Fe1 69.1(4) . . ?
C8 C12 H12 126.9 . . ?
C8 C12 C11 106.3(6) . . ?
C11 C12 Fe1 69.8(4) . . ?
C11 C12 H12 126.8 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.3(6) . . ?
C15 C18 H18 119.7 . . ?
C19 C18 C15 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
N3 C24 C25 121.2(6) . . ?
N3 C24 C23 120.2(6) . . ?
C23 C24 C25 118.6(6) . . ?
Fe1 C4 H4 127.3 . . ?
C3 C4 Fe1 68.7(4) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.0(6) . . ?
C5 C4 Fe1 69.6(4) . . ?
C5 C4 H4 126.0 . . ?
O2 C1 O1 121.0(6) . . ?
O2 C1 C2 119.9(6) . . ?
O1 C1 C2 119.0(6) . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(6) . . ?
C17 C16 H16 119.5 . . ?
C1 C2 Fe1 121.4(5) . . ?
C3 C2 Fe1 69.9(4) . . ?
C3 C2 C1 123.9(6) . . ?
C6 C2 Fe1 70.3(4) . . ?
C6 C2 C1 127.2(6) . . ?
C6 C2 C3 108.7(6) . . ?
C21 C26 H26 118.5 . . ?
C25 C26 C21 123.0(7) . . ?
C25 C26 H26 118.5 . . ?
Fe1 C3 H3 125.8 . . ?
C4 C3 Fe1 70.5(4) . . ?
C4 C3 C2 107.0(6) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 Fe1 68.8(4) . . ?
C2 C3 H3 126.5 . . ?
C20 C19 S1 121.4(5) . . ?
C18 C19 C20 121.7(6) . . ?
C18 C19 S1 116.9(5) . . ?
C20 C17 H17 119.2 . . ?
C16 C17 C20 121.5(7) . . ?
C16 C17 H17 119.2 . . ?
Fe1 C5 H5 126.9 . . ?
C4 C5 Fe1 69.8(4) . . ?
C4 C5 H5 125.7 . . ?
C6 C5 Fe1 69.2(4) . . ?
C6 C5 C4 108.5(6) . . ?
C6 C5 H5 125.8 . . ?
Fe1 C6 H6 126.1 . . ?
C2 C6 Fe1 68.7(4) . . ?
C2 C6 H6 126.1 . . ?
C5 C6 Fe1 70.6(4) . . ?
C5 C6 C2 107.8(6) . . ?
C5 C6 H6 126.1 . . ?
Fe1 C9 H9 126.3 . . ?
C8 C9 Fe1 69.1(4) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 Fe1 70.5(5) . . ?
C10 C9 C8 108.6(7) . . ?
C10 C9 H9 125.7 . . ?
O5 C7 In1 59.6(4) . 4_566 ?
O5 C7 C8 120.6(6) . . ?
O6 C7 In1 59.8(4) . 4_566 ?
O6 C7 O5 119.0(7) . . ?
O6 C7 C8 120.4(6) . . ?
C8 C7 In1 173.1(5) . 4_566 ?
Fe1 C11 H11 127.3 . . ?
C12 C11 Fe1 68.9(4) . . ?
C12 C11 H11 125.6 . . ?
C10 C11 Fe1 69.8(4) . . ?
C10 C11 C12 108.8(7) . . ?
C10 C11 H11 125.6 . . ?
Fe1 C10 H10 126.6 . . ?
C9 C10 Fe1 69.4(4) . . ?
C9 C10 C11 108.1(6) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 Fe1 69.6(4) . . ?
C11 C10 H10 125.9 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 S1 C22 102.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O2 C1 O1 2.5(7) . . . . ?
In1 O2 C1 C2 -178.6(6) . . . . ?
In1 O4 C00F O3 -177.8(5) 3_566 . . . ?
In1 O4 C00F C00F 3.5(9) 3_566 . . 3_566 ?
In1 O3 C00F O4 -176.9(5) . . . . ?
In1 O3 C00F C00F 1.8(9) . . . 3_566 ?
In1 O5 C7 O6 -7.3(6) 4_566 . . . ?
In1 O5 C7 C8 172.0(6) 4_566 . . . ?
In1 O1 C1 O2 -2.6(7) . . . . ?
In1 O1 C1 C2 178.5(6) . . . . ?
In1 O6 C7 O5 7.3(6) 4_566 . . . ?
In1 O6 C7 C8 -172.0(6) 4_566 . . . ?
Fe1 C8 C12 C11 -60.3(5) . . . . ?
Fe1 C8 C9 C10 59.6(5) . . . . ?
Fe1 C8 C7 O5 -87.2(7) . . . . ?
Fe1 C8 C7 O6 92.1(7) . . . . ?
Fe1 C12 C11 C10 -58.5(5) . . . . ?
Fe1 C4 C3 C2 59.3(5) . . . . ?
Fe1 C4 C5 C6 -58.5(5) . . . . ?
Fe1 C2 C3 C4 -60.5(5) . . . . ?
Fe1 C2 C6 C5 60.0(5) . . . . ?
Fe1 C5 C6 C2 -58.9(5) . . . . ?
Fe1 C9 C10 C11 59.0(5) . . . . ?
Fe1 C11 C10 C9 -58.9(5) . . . . ?
O2 C1 C2 Fe1 93.1(7) . . . . ?
O2 C1 C2 C3 178.8(7) . . . . ?
O2 C1 C2 C6 5.1(11) . . . . ?
O1 C1 C2 Fe1 -88.0(7) . . . . ?
O1 C1 C2 C3 -2.2(11) . . . . ?
O1 C1 C2 C6 -176.0(7) . . . . ?
N2 C21 C22 C23 178.3(6) . . . . ?
N2 C21 C22 S1 -2.4(9) . . . . ?
N2 C21 C26 C25 179.8(6) . . . . ?
N2 C20 C19 C18 177.2(6) . . . . ?
N2 C20 C19 S1 -1.3(9) . . . . ?
N2 C20 C17 C16 -178.2(6) . . . . ?
N3 C24 C23 C22 179.7(6) . . . . ?
N1 C15 C18 C19 -179.5(6) . . . . ?
N1 C15 C16 C17 178.6(6) . . . . ?
C21 N2 C20 C19 1.9(10) . . . . ?
C21 N2 C20 C17 -179.3(5) . . . . ?
C21 C22 C23 C24 2.2(9) . . . . ?
C21 C22 S1 C19 2.4(6) . . . . ?
C8 C12 C11 Fe1 59.8(5) . . . . ?
C8 C12 C11 C10 1.3(9) . . . . ?
C8 C9 C10 Fe1 -58.8(5) . . . . ?
C8 C9 C10 C11 0.2(9) . . . . ?
C22 C21 C26 C25 -0.1(10) . . . . ?
C15 C18 C19 C20 1.3(9) . . . . ?
C15 C18 C19 S1 179.8(5) . . . . ?
C15 C16 C17 C20 0.5(10) . . . . ?
C20 N2 C21 C22 0.0(10) . . . . ?
C20 N2 C21 C26 -179.9(6) . . . . ?
C20 C19 S1 C22 -0.8(6) . . . . ?
C12 C8 C9 Fe1 -59.0(5) . . . . ?
C12 C8 C9 C10 0.6(8) . . . . ?
C12 C8 C7 O5 -1.8(11) . . . . ?
C12 C8 C7 O6 177.5(7) . . . . ?
C12 C11 C10 Fe1 57.9(6) . . . . ?
C12 C11 C10 C9 -0.9(9) . . . . ?
C25 C24 C23 C22 -0.9(9) . . . . ?
C18 C15 C16 C17 -0.8(9) . . . . ?
C18 C19 S1 C22 -179.4(5) . . . . ?
C24 C25 C26 C21 1.5(10) . . . . ?
C4 C5 C6 Fe1 58.8(5) . . . . ?
C4 C5 C6 C2 0.0(8) . . . . ?
C1 C2 C3 Fe1 -115.0(7) . . . . ?
C1 C2 C3 C4 -175.4(7) . . . . ?
C1 C2 C6 Fe1 114.9(7) . . . . ?
C1 C2 C6 C5 175.0(7) . . . . ?
C23 C22 S1 C19 -178.3(5) . . . . ?
C16 C15 C18 C19 -0.1(9) . . . . ?
C26 C21 C22 C23 -1.8(9) . . . . ?
C26 C21 C22 S1 177.5(5) . . . . ?
C26 C25 C24 N3 178.5(6) . . . . ?
C26 C25 C24 C23 -1.0(10) . . . . ?
C3 C4 C5 Fe1 58.1(5) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C3 C2 C6 Fe1 -59.6(5) . . . . ?
C3 C2 C6 C5 0.5(8) . . . . ?
C19 C20 C17 C16 0.6(9) . . . . ?
C17 C20 C19 C18 -1.5(9) . . . . ?
C17 C20 C19 S1 180.0(4) . . . . ?
C5 C4 C3 Fe1 -58.7(5) . . . . ?
C5 C4 C3 C2 0.7(9) . . . . ?
C6 C2 C3 Fe1 59.8(5) . . . . ?
C6 C2 C3 C4 -0.7(8) . . . . ?
C9 C8 C12 Fe1 59.1(5) . . . . ?
C9 C8 C12 C11 -1.2(8) . . . . ?
C9 C8 C7 O5 -172.5(7) . . . . ?
C9 C8 C7 O6 6.8(11) . . . . ?
C7 C8 C12 Fe1 -112.9(7) . . . . ?
C7 C8 C12 C11 -173.1(7) . . . . ?
C7 C8 C9 Fe1 113.1(7) . . . . ?
C7 C8 C9 C10 172.7(7) . . . . ?
C28 N3 C24 C25 0.7(10) . . . . ?
C28 N3 C24 C23 -179.9(6) . . . . ?
C29 N3 C24 C25 -175.8(6) . . . . ?
C29 N3 C24 C23 3.7(9) . . . . ?
C13 N1 C15 C18 5.7(10) . . . . ?
C13 N1 C15 C16 -173.7(6) . . . . ?
C14 N1 C15 C18 -175.6(6) . . . . ?
C14 N1 C15 C16 5.1(9) . . . . ?
S1 C22 C23 C24 -177.1(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.222 0.750 9.0 1.0 ?
2 0.000 0.778 0.250 9.0 1.1 ?
3 0.500 0.500 0.500 93.3 27.5 ?
4 0.500 0.500 0.000 93.3 27.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 10.458
_oxdiff_exptl_absorpt_empirical_full_min 0.143
# start Validation Reply Form
_vrf_RADNW01_In-MOF-4            
;
PROBLEM: The radiation wavelength lies outside the expected range
RESPONSE: The radiation wavelength of GaK\a is 1.3405 \~A?.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_In-MOF-5
_database_code_depnum_ccdc_archive 'CCDC 2204899'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H8 Cl Fe In O6, C24 H20 P'
_chemical_formula_sum            'C37 H28 Cl Fe In O6 P'
_chemical_formula_weight         805.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In Fe C O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3292 0.5397 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1337 3.9104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1386(3)
_cell_length_b                   12.2014(4)
_cell_length_c                   13.8268(3)
_cell_angle_alpha                79.370(2)
_cell_angle_beta                 87.630(2)
_cell_angle_gamma                84.833(2)
_cell_volume                     1673.73(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    298
_cell_measurement_theta_max      60.1090
_cell_measurement_theta_min      2.8200
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.461
_exptl_absorpt_coefficient_mu    7.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1329
_diffrn_reflns_av_unetI/netI     0.1571
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21344
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.527
_diffrn_reflns_theta_min         2.828
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     83.00 134.00   0.50    0.33    --   72.06  92.00  79.00  102
  2  ω     81.00 144.00   0.50    0.33    --   72.06 125.00 -90.00  126
  3  ω     37.00  70.00   0.50    0.33    --   72.06 -38.00 120.00   66
  4  ω      0.00  25.00   0.50    0.33    --   72.06 -38.00 120.00   50
  5  ω     27.00  52.00   0.50    0.33    --   72.06 -92.00 -33.00   50
  6  ω     29.00 107.00   0.50    0.33    --   72.06-125.00-180.00  156
  7  ω     65.00 110.00   0.50    0.33    --   72.06-125.00-150.00   90
  8  ω     60.00 112.00   0.50    0.33    --   72.06-125.00  30.00  104
  9  ω     28.00  53.00   0.50    0.33    --   72.06-125.00  30.00   50
 10  ω    -26.00  11.00   0.50    0.07    --   -1.41  92.00  79.00   74
 11  ω    -25.00  67.00   0.50    0.07    --   -1.41  77.00 120.00  184
 12  ω    -52.00 -16.00   0.50    0.33    --  -74.88  77.00  90.00   72
 13  ω    -80.00 -55.00   0.50    0.33    --  -74.88  77.00  90.00   50
 14  ω    -94.00 -68.00   0.50    0.33    --  -74.88  92.00  79.00   52
 15  ω    -89.00  -2.00   0.50    0.33    --  -74.88  57.00  90.00  174
 16  ω   -102.00 -23.00   0.50    0.33    --  -74.88 125.00 -90.00  158
 17  ω    -95.00 -10.00   0.50    0.33    --  -74.88  77.00 -90.00  170
 18  ω    -63.00  -3.00   0.50    0.33    --  -74.88  57.00 -90.00  120
 19  ω    -88.00 -33.00   0.50    0.33    --  -74.88  19.00 -90.00  110
 20  ω    -24.00   1.00   0.50    0.33    --  -74.88  19.00 -90.00   50
 21  ω     13.00  39.00   0.50    0.07    --   -1.41  38.00-120.00   52
 22  ω    -71.00 -11.00   0.50    0.33    --  -74.88  38.00  30.00  120
 23  ω    -28.00  29.00   0.50    0.07    --   -1.41 -92.00 -33.00  114
 24  ω   -127.00 -90.00   0.50    0.33    --  -74.88 -99.00  60.00   74
 25  ω   -129.00 -83.00   0.50    0.33    --  -74.88 -92.00 -33.00   92
 26  ω   -132.00-105.00   0.50    0.33    --  -74.88 -99.00 -60.00   54
 27  ω   -146.00 -89.00   0.50    0.33    --  -74.88 -99.00 -90.00  114
;
_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      -0.0538502000
_diffrn_orient_matrix_UB_12      -0.0518630000
_diffrn_orient_matrix_UB_13      0.0842596000
_diffrn_orient_matrix_UB_21      -0.0137215000
_diffrn_orient_matrix_UB_22      0.0967607000
_diffrn_orient_matrix_UB_23      0.0334380000
_diffrn_orient_matrix_UB_31      -0.1204714000
_diffrn_orient_matrix_UB_32      0.0225213000
_diffrn_orient_matrix_UB_33      -0.0387283000
_diffrn_oxdiff_digest_frames     
;
019262c72c448ab98ccc8a26c2d43bbe7f02628055b
;
_diffrn_oxdiff_digest_hkl        
;
01f57518ee29218b27b9fc8c9bf2a388aed887
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5570
_reflns_number_total             7406
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.099
_refine_diff_density_min         -2.344
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.0868
_refine_ls_restrained_S_all      1.022
_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)+(0.1626P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I), C00K(H00K),
 C00N(H00N), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In01 In 0.85497(3) 0.20870(4) 0.92253(3) 0.03115(18) Uani 1 1 d . . . . .
Fe02 Fe 0.34048(8) 0.31426(8) 1.00049(7) 0.0315(2) Uani 1 1 d . . . . .
Cl03 Cl 0.76387(17) 0.30769(17) 0.76388(13) 0.0462(4) Uani 1 1 d . . . . .
P004 P 0.29434(18) 0.82127(17) 0.60847(13) 0.0416(4) Uani 1 1 d . . . . .
O005 O 1.0473(4) -0.1130(4) 0.9418(3) 0.0337(9) Uani 1 1 d . . . . .
O006 O -0.0285(4) 0.3461(4) 0.9504(4) 0.0371(10) Uani 1 1 d . . . . .
O007 O 0.7048(4) 0.2695(4) 1.0234(4) 0.0397(11) Uani 1 1 d . . . . .
O008 O 0.0693(4) 0.2317(4) 0.8613(4) 0.0423(11) Uani 1 1 d . . . . .
O009 O 0.9200(4) 0.0414(4) 0.8878(3) 0.0372(10) Uani 1 1 d . . . . .
O1 O 0.6562(4) 0.1283(4) 0.9610(4) 0.0419(11) Uani 1 1 d . . . . .
C00B C 0.0736(6) 0.3140(6) 0.9041(5) 0.0333(13) Uani 1 1 d . . . . .
C00C C 0.9918(5) -0.0206(5) 0.9517(4) 0.0272(12) Uani 1 1 d . . . . .
C00D C 0.3188(6) 0.3434(6) 0.8519(5) 0.0374(14) Uani 1 1 d . . . . .
H00D H 0.334615 0.290194 0.811603 0.045 Uiso 1 1 calc R . . . .
C00E C 0.3831(6) 0.1445(6) 1.0469(5) 0.0390(15) Uani 1 1 d . . . . .
H00E H 0.383617 0.089250 1.008592 0.047 Uiso 1 1 calc R . . . .
C00F C 0.4487(6) 0.2841(6) 1.1244(5) 0.0384(15) Uani 1 1 d . . . . .
H00F H 0.499327 0.335324 1.144428 0.046 Uiso 1 1 calc R . . . .
C00G C 0.1946(6) 0.3698(6) 0.9025(5) 0.0341(13) Uani 1 1 d . . . . .
C00H C 0.1410(8) 0.7161(8) 0.7664(6) 0.0512(19) Uani 1 1 d . . . . .
H00H H 0.180526 0.756928 0.806045 0.061 Uiso 1 1 calc R . . . .
C00I C 0.2743(7) 0.1851(7) 1.1029(6) 0.0458(17) Uani 1 1 d . . . . .
H00I H 0.189865 0.160157 1.107476 0.055 Uiso 1 1 calc R . . . .
C00J C 0.3498(6) 0.9053(7) 0.6897(5) 0.0403(15) Uani 1 1 d . . . . .
C00K C 0.4096(6) 0.4131(7) 0.8752(6) 0.0457(18) Uani 1 1 d . . . . .
H00K H 0.496389 0.415383 0.850839 0.055 Uiso 1 1 calc R . . . .
C00L C 0.6246(5) 0.2008(6) 1.0130(5) 0.0324(13) Uani 1 1 d . . . . .
C00M C 0.1758(7) 0.7280(7) 0.6657(5) 0.0468(17) Uani 1 1 d . . . . .
C00N C 0.3149(7) 0.2689(7) 1.1502(6) 0.0437(16) Uani 1 1 d . . . . .
H00N H 0.262169 0.307590 1.191530 0.052 Uiso 1 1 calc R . . . .
C00O C 0.4921(6) 0.2071(6) 1.0622(5) 0.0336(13) Uani 1 1 d . . . . .
C00P C 0.2244(7) 0.9151(7) 0.5030(5) 0.0447(17) Uani 1 1 d . . . . .
C00Q C 0.4841(7) 0.9246(7) 0.6873(6) 0.0473(18) Uani 1 1 d . . . . .
H00Q H 0.544916 0.887066 0.650087 0.057 Uiso 1 1 calc R . . . .
C00R C 0.4379(8) 1.0558(7) 0.7947(6) 0.0510(18) Uani 1 1 d . . . . .
H00R H 0.468038 1.106081 0.830079 0.061 Uiso 1 1 calc R . . . .
C00S C 0.2163(6) 0.4546(6) 0.9578(6) 0.0409(16) Uani 1 1 d . . . . .
H00S H 0.153901 0.487250 0.997335 0.049 Uiso 1 1 calc R . . . .
C00T C 0.2044(10) 1.0295(9) 0.5025(8) 0.066(2) Uani 1 1 d . . . . .
H00T H 0.227529 1.058464 0.556497 0.080 Uiso 1 1 calc R . . . .
C00U C 0.3505(7) 0.4800(6) 0.9413(6) 0.0472(18) Uani 1 1 d . . . . .
H00U H 0.391932 0.531299 0.968991 0.057 Uiso 1 1 calc R . . . .
C00V C 0.2603(7) 0.9643(8) 0.7437(6) 0.055(2) Uani 1 1 d . . . . .
H00V H 0.170449 0.954299 0.743934 0.066 Uiso 1 1 calc R . . . .
C00W C 0.4311(8) 0.7361(7) 0.5679(6) 0.0484(17) Uani 1 1 d . . . . .
C00X C 0.5251(7) 0.9993(8) 0.7402(6) 0.0502(19) Uani 1 1 d . . . . .
H00X H 0.614372 1.011616 0.738786 0.060 Uiso 1 1 calc R . . . .
C00Y C 0.1143(9) 1.0597(12) 0.3445(8) 0.077(4) Uani 1 1 d . . . . .
H00Y H 0.074896 1.108642 0.291942 0.092 Uiso 1 1 calc R . . . .
C00Z C 0.1157(11) 0.6640(11) 0.6088(7) 0.076(3) Uani 1 1 d . . . . .
H00Z H 0.136281 0.671793 0.541854 0.092 Uiso 1 1 calc R . . . .
C010 C -0.0078(9) 0.5811(9) 0.7486(8) 0.067(2) Uani 1 1 d . . . . .
H010 H -0.069884 0.531828 0.775867 0.080 Uiso 1 1 calc R . . . .
C011 C 0.1352(10) 0.9479(12) 0.3422(7) 0.077(3) Uani 1 1 d . . . . .
H011 H 0.113026 0.920778 0.286914 0.092 Uiso 1 1 calc R . . . .
C012 C 0.0475(9) 0.6433(8) 0.8060(7) 0.061(2) Uani 1 1 d . . . . .
H012 H 0.022385 0.636758 0.872168 0.073 Uiso 1 1 calc R . . . .
C013 C 0.1886(10) 0.8762(10) 0.4210(6) 0.067(3) Uani 1 1 d . . . . .
H013 H 0.201017 0.800039 0.419483 0.080 Uiso 1 1 calc R . . . .
C014 C 0.4705(10) 0.6362(9) 0.6273(7) 0.069(3) Uani 1 1 d . . . . .
H014 H 0.424235 0.611569 0.685560 0.083 Uiso 1 1 calc R . . . .
C015 C 0.3055(8) 1.0390(8) 0.7978(7) 0.056(2) Uani 1 1 d . . . . .
H015 H 0.246276 1.077003 0.835749 0.068 Uiso 1 1 calc R . . . .
C016 C 0.5830(13) 0.5714(12) 0.5979(12) 0.100(4) Uani 1 1 d . . . . .
H016 H 0.609454 0.503228 0.637343 0.119 Uiso 1 1 calc R . . . .
C017 C 0.6509(11) 0.6050(13) 0.5164(11) 0.091(4) Uani 1 1 d . . . . .
H017 H 0.723360 0.560563 0.497619 0.109 Uiso 1 1 calc R . . . .
C018 C 0.5037(9) 0.7701(10) 0.4837(7) 0.068(3) Uani 1 1 d . . . . .
H018 H 0.478738 0.837105 0.442127 0.082 Uiso 1 1 calc R . . . .
C019 C 0.1511(11) 1.0982(10) 0.4233(9) 0.077(3) Uani 1 1 d . . . . .
H019 H 0.139660 1.174713 0.423324 0.093 Uiso 1 1 calc R . . . .
C01A C 0.6146(11) 0.7037(14) 0.4611(10) 0.098(4) Uani 1 1 d . . . . .
H01A H 0.665442 0.728939 0.405215 0.118 Uiso 1 1 calc R . . . .
C01B C 0.0280(12) 0.5909(12) 0.6500(9) 0.087(4) Uani 1 1 d . . . . .
H01B H -0.008678 0.546752 0.611676 0.104 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In01 Cl03 2.4725(17) . ?
In01 O005 2.236(4) 2_757 ?
In01 O006 2.233(5) 1_655 ?
In01 O007 2.195(4) . ?
In01 O008 2.321(4) 1_655 ?
In01 O009 2.219(5) . ?
In01 O1 2.320(5) . ?
Fe02 C00D 2.038(7) . ?
Fe02 C00E 2.065(7) . ?
Fe02 C00F 2.031(7) . ?
Fe02 C00G 2.032(6) . ?
Fe02 C00I 2.056(7) . ?
Fe02 C00K 2.056(7) . ?
Fe02 C00N 2.054(8) . ?
Fe02 C00O 2.034(6) . ?
Fe02 C00S 2.041(7) . ?
Fe02 C00U 2.046(7) . ?
P004 C00J 1.792(8) . ?
P004 C00M 1.789(8) . ?
P004 C00P 1.806(8) . ?
P004 C00W 1.791(8) . ?
O005 C00C 1.242(7) . ?
O006 C00B 1.265(8) . ?
O007 C00L 1.249(8) . ?
O008 C00B 1.261(8) . ?
O009 C00C 1.262(7) . ?
O1 C00L 1.252(8) . ?
C00B C00G 1.453(9) . ?
C00C C00C 1.532(11) 2_757 ?
C00D H00D 0.9300 . ?
C00D C00G 1.455(8) . ?
C00D C00K 1.393(10) . ?
C00E H00E 0.9300 . ?
C00E C00I 1.426(10) . ?
C00E C00O 1.442(9) . ?
C00F H00F 0.9300 . ?
C00F C00N 1.408(9) . ?
C00F C00O 1.417(9) . ?
C00G C00S 1.432(10) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.406(11) . ?
C00H C012 1.385(12) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.410(11) . ?
C00J C00Q 1.400(10) . ?
C00J C00V 1.387(10) . ?
C00K H00K 0.9300 . ?
C00K C00U 1.415(12) . ?
C00L C00O 1.482(8) . ?
C00M C00Z 1.397(13) . ?
C00N H00N 0.9300 . ?
C00P C00T 1.391(13) . ?
C00P C013 1.381(13) . ?
C00Q H00Q 0.9300 . ?
C00Q C00X 1.370(12) . ?
C00R H00R 0.9300 . ?
C00R C00X 1.362(12) . ?
C00R C015 1.373(12) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.422(9) . ?
C00T H00T 0.9300 . ?
C00T C019 1.350(13) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C015 1.398(13) . ?
C00W C014 1.375(13) . ?
C00W C018 1.369(12) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C011 1.369(18) . ?
C00Y C019 1.342(17) . ?
C00Z H00Z 0.9300 . ?
C00Z C01B 1.351(15) . ?
C010 H010 0.9300 . ?
C010 C012 1.362(15) . ?
C010 C01B 1.383(15) . ?
C011 H011 0.9300 . ?
C011 C013 1.362(14) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C016 1.417(15) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C017 1.316(19) . ?
C017 H017 0.9300 . ?
C017 C01A 1.33(2) . ?
C018 H018 0.9300 . ?
C018 C01A 1.385(14) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 In01 Cl03 174.79(11) 2_757 . ?
O005 In01 O008 85.03(17) 2_757 1_655 ?
O005 In01 O1 93.50(17) 2_757 . ?
O006 In01 Cl03 96.64(13) 1_655 . ?
O006 In01 O005 83.49(17) 1_655 2_757 ?
O006 In01 O008 57.04(17) 1_655 1_655 ?
O006 In01 O1 143.04(16) 1_655 . ?
O007 In01 Cl03 99.44(14) . . ?
O007 In01 O005 85.76(17) . 2_757 ?
O007 In01 O006 85.78(16) . 1_655 ?
O007 In01 O008 142.46(18) . 1_655 ?
O007 In01 O009 134.06(18) . . ?
O007 In01 O1 57.26(17) . . ?
O008 In01 Cl03 90.67(14) 1_655 . ?
O009 In01 Cl03 101.57(13) . . ?
O009 In01 O005 74.66(17) . 2_757 ?
O009 In01 O006 131.02(16) . 1_655 ?
O009 In01 O008 77.53(18) . 1_655 ?
O009 In01 O1 82.51(17) . . ?
O1 In01 Cl03 89.51(14) . . ?
O1 In01 O008 159.66(18) . 1_655 ?
C00D Fe02 C00E 108.2(3) . . ?
C00D Fe02 C00I 128.0(3) . . ?
C00D Fe02 C00K 39.8(3) . . ?
C00D Fe02 C00N 165.0(3) . . ?
C00D Fe02 C00S 69.6(3) . . ?
C00D Fe02 C00U 68.6(3) . . ?
C00F Fe02 C00D 153.6(2) . . ?
C00F Fe02 C00E 69.4(3) . . ?
C00F Fe02 C00G 162.6(3) . . ?
C00F Fe02 C00I 68.1(3) . . ?
C00F Fe02 C00K 119.8(3) . . ?
C00F Fe02 C00N 40.3(3) . . ?
C00F Fe02 C00O 40.8(3) . . ?
C00F Fe02 C00S 124.5(3) . . ?
C00F Fe02 C00U 106.4(3) . . ?
C00G Fe02 C00D 41.9(2) . . ?
C00G Fe02 C00E 119.7(3) . . ?
C00G Fe02 C00I 108.2(3) . . ?
C00G Fe02 C00K 68.1(3) . . ?
C00G Fe02 C00N 126.0(3) . . ?
C00G Fe02 C00O 155.2(3) . . ?
C00G Fe02 C00S 41.2(3) . . ?
C00G Fe02 C00U 68.8(3) . . ?
C00I Fe02 C00E 40.5(3) . . ?
C00I Fe02 C00K 165.2(4) . . ?
C00K Fe02 C00E 127.8(3) . . ?
C00N Fe02 C00E 68.3(3) . . ?
C00N Fe02 C00I 40.1(3) . . ?
C00N Fe02 C00K 153.6(3) . . ?
C00O Fe02 C00D 119.9(3) . . ?
C00O Fe02 C00E 41.2(2) . . ?
C00O Fe02 C00I 67.9(3) . . ?
C00O Fe02 C00K 109.2(3) . . ?
C00O Fe02 C00N 67.7(3) . . ?
C00O Fe02 C00S 162.7(3) . . ?
C00O Fe02 C00U 126.1(3) . . ?
C00S Fe02 C00E 153.9(3) . . ?
C00S Fe02 C00I 119.3(3) . . ?
C00S Fe02 C00K 68.0(3) . . ?
C00S Fe02 C00N 106.8(3) . . ?
C00S Fe02 C00U 40.7(3) . . ?
C00U Fe02 C00E 164.5(3) . . ?
C00U Fe02 C00I 153.2(3) . . ?
C00U Fe02 C00K 40.3(3) . . ?
C00U Fe02 C00N 118.7(3) . . ?
C00J P004 C00P 107.6(4) . . ?
C00M P004 C00J 112.9(3) . . ?
C00M P004 C00P 110.5(4) . . ?
C00M P004 C00W 106.6(4) . . ?
C00W P004 C00J 110.2(4) . . ?
C00W P004 C00P 108.9(4) . . ?
C00C O005 In01 114.2(4) . 2_757 ?
C00B O006 In01 93.9(4) . 1_455 ?
C00L O007 In01 94.3(4) . . ?
C00B O008 In01 90.0(4) . 1_455 ?
C00C O009 In01 114.6(4) . . ?
C00L O1 In01 88.4(4) . . ?
O006 C00B In01 57.5(3) . 1_455 ?
O006 C00B C00G 120.2(6) . . ?
O008 C00B In01 61.5(3) . 1_455 ?
O008 C00B O006 119.0(6) . . ?
O008 C00B C00G 120.8(6) . . ?
C00G C00B In01 175.4(5) . 1_455 ?
O005 C00C O009 124.3(5) . . ?
O005 C00C C00C 118.5(7) . 2_757 ?
O009 C00C C00C 117.3(7) . 2_757 ?
Fe02 C00D H00D 125.4 . . ?
C00G C00D Fe02 68.9(4) . . ?
C00G C00D H00D 126.5 . . ?
C00K C00D Fe02 70.8(4) . . ?
C00K C00D H00D 126.5 . . ?
C00K C00D C00G 106.9(6) . . ?
Fe02 C00E H00E 126.6 . . ?
C00I C00E Fe02 69.4(4) . . ?
C00I C00E H00E 127.3 . . ?
C00I C00E C00O 105.5(7) . . ?
C00O C00E Fe02 68.3(4) . . ?
C00O C00E H00E 127.3 . . ?
Fe02 C00F H00F 124.9 . . ?
C00N C00F Fe02 70.7(4) . . ?
C00N C00F H00F 126.3 . . ?
C00N C00F C00O 107.5(6) . . ?
C00O C00F Fe02 69.7(4) . . ?
C00O C00F H00F 126.3 . . ?
C00B C00G Fe02 122.3(5) . . ?
C00B C00G C00D 126.6(6) . . ?
C00D C00G Fe02 69.2(4) . . ?
C00S C00G Fe02 69.8(4) . . ?
C00S C00G C00B 125.8(6) . . ?
C00S C00G C00D 107.5(6) . . ?
C00M C00H H00H 120.2 . . ?
C012 C00H H00H 120.2 . . ?
C012 C00H C00M 119.6(9) . . ?
Fe02 C00I H00I 126.3 . . ?
C00E C00I Fe02 70.1(4) . . ?
C00E C00I H00I 125.3 . . ?
C00N C00I Fe02 69.8(4) . . ?
C00N C00I C00E 109.3(6) . . ?
C00N C00I H00I 125.3 . . ?
C00Q C00J P004 118.9(5) . . ?
C00V C00J P004 121.1(6) . . ?
C00V C00J C00Q 119.3(7) . . ?
Fe02 C00K H00K 127.9 . . ?
C00D C00K Fe02 69.4(4) . . ?
C00D C00K H00K 125.0 . . ?
C00D C00K C00U 110.1(6) . . ?
C00U C00K Fe02 69.5(4) . . ?
C00U C00K H00K 125.0 . . ?
O007 C00L O1 120.0(5) . . ?
O007 C00L C00O 119.2(6) . . ?
O1 C00L C00O 120.8(6) . . ?
C00H C00M P004 122.4(7) . . ?
C00Z C00M P004 119.2(7) . . ?
C00Z C00M C00H 118.5(8) . . ?
Fe02 C00N H00N 126.9 . . ?
C00F C00N Fe02 69.0(4) . . ?
C00F C00N C00I 108.6(6) . . ?
C00F C00N H00N 125.7 . . ?
C00I C00N Fe02 70.0(4) . . ?
C00I C00N H00N 125.7 . . ?
C00E C00O Fe02 70.5(4) . . ?
C00E C00O C00L 125.8(6) . . ?
C00F C00O Fe02 69.5(4) . . ?
C00F C00O C00E 109.1(6) . . ?
C00F C00O C00L 124.8(6) . . ?
C00L C00O Fe02 121.4(5) . . ?
C00T C00P P004 120.6(7) . . ?
C013 C00P P004 121.5(7) . . ?
C013 C00P C00T 117.9(8) . . ?
C00J C00Q H00Q 120.3 . . ?
C00X C00Q C00J 119.5(7) . . ?
C00X C00Q H00Q 120.3 . . ?
C00X C00R H00R 119.9 . . ?
C00X C00R C015 120.3(8) . . ?
C015 C00R H00R 119.9 . . ?
Fe02 C00S H00S 126.5 . . ?
C00G C00S Fe02 69.1(4) . . ?
C00G C00S H00S 126.1 . . ?
C00U C00S Fe02 69.8(4) . . ?
C00U C00S C00G 107.7(6) . . ?
C00U C00S H00S 126.1 . . ?
C00P C00T H00T 120.1 . . ?
C019 C00T C00P 119.7(10) . . ?
C019 C00T H00T 120.1 . . ?
Fe02 C00U H00U 125.8 . . ?
C00K C00U Fe02 70.2(4) . . ?
C00K C00U C00S 107.7(7) . . ?
C00K C00U H00U 126.1 . . ?
C00S C00U Fe02 69.4(4) . . ?
C00S C00U H00U 126.1 . . ?
C00J C00V H00V 120.1 . . ?
C00J C00V C015 119.8(7) . . ?
C015 C00V H00V 120.1 . . ?
C014 C00W P004 118.6(6) . . ?
C018 C00W P004 122.6(7) . . ?
C018 C00W C014 118.7(8) . . ?
C00Q C00X H00X 119.3 . . ?
C00R C00X C00Q 121.4(7) . . ?
C00R C00X H00X 119.3 . . ?
C011 C00Y H00Y 120.3 . . ?
C019 C00Y H00Y 120.3 . . ?
C019 C00Y C011 119.4(9) . . ?
C00M C00Z H00Z 119.6 . . ?
C01B C00Z C00M 120.8(9) . . ?
C01B C00Z H00Z 119.6 . . ?
C012 C010 H010 119.8 . . ?
C012 C010 C01B 120.4(9) . . ?
C01B C010 H010 119.8 . . ?
C00Y C011 H011 120.0 . . ?
C013 C011 C00Y 119.9(11) . . ?
C013 C011 H011 120.0 . . ?
C00H C012 H012 119.9 . . ?
C010 C012 C00H 120.3(9) . . ?
C010 C012 H012 119.9 . . ?
C00P C013 H013 119.6 . . ?
C011 C013 C00P 120.9(11) . . ?
C011 C013 H013 119.6 . . ?
C00W C014 H014 120.6 . . ?
C00W C014 C016 118.7(10) . . ?
C016 C014 H014 120.6 . . ?
C00R C015 C00V 119.7(7) . . ?
C00R C015 H015 120.1 . . ?
C00V C015 H015 120.1 . . ?
C014 C016 H016 119.1 . . ?
C017 C016 C014 121.7(12) . . ?
C017 C016 H016 119.1 . . ?
C016 C017 H017 120.5 . . ?
C016 C017 C01A 119.1(10) . . ?
C01A C017 H017 120.5 . . ?
C00W C018 H018 120.3 . . ?
C00W C018 C01A 119.4(11) . . ?
C01A C018 H018 120.3 . . ?
C00T C019 H019 119.0 . . ?
C00Y C019 C00T 122.1(12) . . ?
C00Y C019 H019 119.0 . . ?
C017 C01A C018 122.4(12) . . ?
C017 C01A H01A 118.8 . . ?
C018 C01A H01A 118.8 . . ?
C00Z C01B C010 120.5(11) . . ?
C00Z C01B H01B 119.8 . . ?
C010 C01B H01B 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In01 O005 C00C O009 -172.6(4) 2_757 . . . ?
In01 O005 C00C C00C 6.0(8) 2_757 . . 2_757 ?
In01 O006 C00B O008 3.2(7) 1_455 . . . ?
In01 O006 C00B C00G -175.3(5) 1_455 . . . ?
In01 O007 C00L O1 3.5(7) . . . . ?
In01 O007 C00L C00O -176.0(5) . . . . ?
In01 O008 C00B O006 -3.0(6) 1_455 . . . ?
In01 O008 C00B C00G 175.4(6) 1_455 . . . ?
In01 O009 C00C O005 -173.4(4) . . . . ?
In01 O009 C00C C00C 7.9(8) . . . 2_757 ?
In01 O1 C00L O007 -3.3(6) . . . . ?
In01 O1 C00L C00O 176.2(5) . . . . ?
Fe02 C00D C00G C00B -115.5(7) . . . . ?
Fe02 C00D C00G C00S 59.5(5) . . . . ?
Fe02 C00D C00K C00U -57.5(5) . . . . ?
Fe02 C00E C00I C00N -59.0(6) . . . . ?
Fe02 C00E C00O C00F 58.9(5) . . . . ?
Fe02 C00E C00O C00L -115.3(7) . . . . ?
Fe02 C00F C00N C00I 59.0(6) . . . . ?
Fe02 C00F C00O C00E -59.6(5) . . . . ?
Fe02 C00F C00O C00L 114.7(6) . . . . ?
Fe02 C00G C00S C00U 59.4(5) . . . . ?
Fe02 C00I C00N C00F -58.3(5) . . . . ?
Fe02 C00K C00U C00S -59.5(5) . . . . ?
Fe02 C00S C00U C00K 60.0(5) . . . . ?
P004 C00J C00Q C00X 172.2(6) . . . . ?
P004 C00J C00V C015 -172.8(7) . . . . ?
P004 C00M C00Z C01B 178.5(10) . . . . ?
P004 C00P C00T C019 -179.5(8) . . . . ?
P004 C00P C013 C011 179.6(8) . . . . ?
P004 C00W C014 C016 -176.7(10) . . . . ?
P004 C00W C018 C01A 174.9(10) . . . . ?
O006 C00B C00G Fe02 93.7(7) . . . . ?
O006 C00B C00G C00D -179.3(6) . . . . ?
O006 C00B C00G C00S 6.5(11) . . . . ?
O007 C00L C00O Fe02 83.4(7) . . . . ?
O007 C00L C00O C00E 171.1(6) . . . . ?
O007 C00L C00O C00F -2.2(10) . . . . ?
O008 C00B C00G Fe02 -84.7(8) . . . . ?
O008 C00B C00G C00D 2.2(11) . . . . ?
O008 C00B C00G C00S -171.9(7) . . . . ?
O1 C00L C00O Fe02 -96.0(7) . . . . ?
O1 C00L C00O C00E -8.4(10) . . . . ?
O1 C00L C00O C00F 178.3(7) . . . . ?
C00B C00G C00S Fe02 115.9(7) . . . . ?
C00B C00G C00S C00U 175.3(6) . . . . ?
C00D C00G C00S Fe02 -59.2(5) . . . . ?
C00D C00G C00S C00U 0.2(8) . . . . ?
C00D C00K C00U Fe02 57.5(5) . . . . ?
C00D C00K C00U C00S -2.1(9) . . . . ?
C00E C00I C00N Fe02 59.1(5) . . . . ?
C00E C00I C00N C00F 0.8(9) . . . . ?
C00G C00D C00K Fe02 59.7(5) . . . . ?
C00G C00D C00K C00U 2.2(8) . . . . ?
C00G C00S C00U Fe02 -58.9(5) . . . . ?
C00G C00S C00U C00K 1.1(9) . . . . ?
C00H C00M C00Z C01B -1.2(17) . . . . ?
C00I C00E C00O Fe02 -59.8(5) . . . . ?
C00I C00E C00O C00F -0.9(8) . . . . ?
C00I C00E C00O C00L -175.1(6) . . . . ?
C00J P004 C00M C00H -5.5(8) . . . . ?
C00J P004 C00M C00Z 174.7(8) . . . . ?
C00J P004 C00P C00T -9.0(8) . . . . ?
C00J P004 C00P C013 171.4(7) . . . . ?
C00J P004 C00W C014 83.8(9) . . . . ?
C00J P004 C00W C018 -91.5(9) . . . . ?
C00J C00Q C00X C00R -0.4(12) . . . . ?
C00J C00V C015 C00R 2.0(14) . . . . ?
C00K C00D C00G Fe02 -60.9(5) . . . . ?
C00K C00D C00G C00B -176.5(6) . . . . ?
C00K C00D C00G C00S -1.4(8) . . . . ?
C00M P004 C00J C00Q 139.5(6) . . . . ?
C00M P004 C00J C00V -50.1(8) . . . . ?
C00M P004 C00P C00T 114.7(7) . . . . ?
C00M P004 C00P C013 -64.9(8) . . . . ?
C00M P004 C00W C014 -39.1(9) . . . . ?
C00M P004 C00W C018 145.6(8) . . . . ?
C00M C00H C012 C010 1.8(14) . . . . ?
C00M C00Z C01B C010 2(2) . . . . ?
C00N C00F C00O Fe02 61.0(5) . . . . ?
C00N C00F C00O C00E 1.4(8) . . . . ?
C00N C00F C00O C00L 175.7(6) . . . . ?
C00O C00E C00I Fe02 59.0(5) . . . . ?
C00O C00E C00I C00N 0.1(8) . . . . ?
C00O C00F C00N Fe02 -60.3(5) . . . . ?
C00O C00F C00N C00I -1.3(9) . . . . ?
C00P P004 C00J C00Q -98.3(7) . . . . ?
C00P P004 C00J C00V 72.1(7) . . . . ?
C00P P004 C00M C00H -126.1(7) . . . . ?
C00P P004 C00M C00Z 54.2(9) . . . . ?
C00P P004 C00W C014 -158.4(8) . . . . ?
C00P P004 C00W C018 26.3(9) . . . . ?
C00P C00T C019 C00Y 1.1(16) . . . . ?
C00Q C00J C00V C015 -2.4(13) . . . . ?
C00T C00P C013 C011 0.0(14) . . . . ?
C00V C00J C00Q C00X 1.6(12) . . . . ?
C00W P004 C00J C00Q 20.4(7) . . . . ?
C00W P004 C00J C00V -169.2(7) . . . . ?
C00W P004 C00M C00H 115.7(7) . . . . ?
C00W P004 C00M C00Z -64.1(9) . . . . ?
C00W P004 C00P C00T -128.5(7) . . . . ?
C00W P004 C00P C013 51.9(8) . . . . ?
C00W C014 C016 C017 1(2) . . . . ?
C00W C018 C01A C017 3(2) . . . . ?
C00X C00R C015 C00V -0.7(14) . . . . ?
C00Y C011 C013 C00P -1.2(16) . . . . ?
C011 C00Y C019 C00T -2.4(16) . . . . ?
C012 C00H C00M P004 179.4(7) . . . . ?
C012 C00H C00M C00Z -0.9(13) . . . . ?
C012 C010 C01B C00Z -2(2) . . . . ?
C013 C00P C00T C019 0.1(14) . . . . ?
C014 C00W C018 C01A -0.4(17) . . . . ?
C014 C016 C017 C01A 1(2) . . . . ?
C015 C00R C00X C00Q 0.0(13) . . . . ?
C016 C017 C01A C018 -3(2) . . . . ?
C018 C00W C014 C016 -1.2(17) . . . . ?
C019 C00Y C011 C013 2.4(16) . . . . ?
C01B C010 C012 C00H -0.6(16) . . . . ?

_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 3.576
_oxdiff_exptl_absorpt_empirical_full_min 0.148

# start Validation Reply Form
_vrf_RADNW01_In-MOF-5            
;
PROBLEM: The radiation wavelength lies outside the expected range
RESPONSE: The radiation wavelength of GaK\a is 1.3405 \~A?.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_In-MOF-2
_database_code_depnum_ccdc_archive 'CCDC 2204903'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Fe2 In O8, C24 H20 P, 5(H2 O)'
_chemical_formula_sum            'C48 H46 Fe2 In O13 P'
_chemical_formula_weight         1088.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In Fe C H O N P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1167 3.9932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.17060(10)
_cell_length_b                   20.3048(2)
_cell_length_c                   21.23650(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.3550(10)
_cell_angle_gamma                90
_cell_volume                     4384.37(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27792
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      60.3730
_cell_measurement_theta_min      2.6260
_shelx_estimated_absorpt_T_max   0.510
_shelx_estimated_absorpt_T_min   0.460
_exptl_absorpt_coefficient_mu    7.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48797
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.535
_diffrn_reflns_theta_min         2.618
_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 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     83.00 146.00   0.50    0.17    --   72.80 119.00 157.00  126
  2  ω     66.00 103.00   0.50    0.17    --   72.80 156.00 -46.00   74
  3  ω     13.00  67.00   0.50    0.17    --   72.80 -38.00  90.00  108
  4  ω     16.00  89.00   0.50    0.17    --   72.80 -57.00  90.00  146
  5  ω     17.00 110.00   0.50    0.17    --   72.80-119.00  72.00  186
  6  ω     35.00 132.00   0.50    0.17    --   72.80-156.00 -82.00  194
  7  ω     84.00 112.00   0.50    0.17    --   72.80-125.00   0.00   56
  8  ω     21.00  48.00   0.50    0.17    --   72.80-125.00   0.00   54
  9  ω    -18.00  13.00   0.50    0.05    --   -1.09 -38.00 120.00   62
 10  ω    -64.00  13.00   0.50    0.05    --   -1.09 -57.00 120.00  154
 11  ω   -110.00 -63.00   0.50    0.17    --  -74.99 119.00 157.00   94
 12  ω   -107.00 -82.00   0.50    0.17    --  -74.99 156.00 -46.00   50
 13  ω    -48.00  -8.00   0.50    0.05    --   -1.09 -57.00   0.00   80
 14  ω   -148.00 -51.00   0.50    0.17    --  -74.99 -77.00  90.00  194
 15  ω   -127.00-102.00   0.50    0.17    --  -74.99-156.00 -82.00   50
 16  ω   -143.00 -96.00   0.50    0.17    --  -74.99 -99.00-150.00   94
 17  ω   -137.00 -94.00   0.50    0.17    --  -74.99 -99.00-180.00   86
 18  ω   -148.00-106.00   0.50    0.17    --  -74.99-125.00 -60.00   84
 19  ω   -144.00 -95.00   0.50    0.17    --  -74.99-125.00  30.00   98
 20  ω   -148.00 -83.00   0.50    0.17    --  -74.99-119.00  72.00  130
;
_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      0.1181641000
_diffrn_orient_matrix_UB_12      0.0276624000
_diffrn_orient_matrix_UB_13      0.0102784000
_diffrn_orient_matrix_UB_21      0.0569069000
_diffrn_orient_matrix_UB_22      -0.0592768000
_diffrn_orient_matrix_UB_23      -0.0039328000
_diffrn_orient_matrix_UB_31      0.0127607000
_diffrn_orient_matrix_UB_32      0.0083196000
_diffrn_orient_matrix_UB_33      -0.0620958000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8707
_reflns_number_total             9857
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9857
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.034
_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)+(0.0559P)²+8.9621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H10-H13B
 2.2 with sigma of 0.01
 H11B-H13B
 2.2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B)
4.b Free rotating group:
 O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C21(H21), C6(H6), C48(H48), C36(H36), C42(H42), C9(H9), C22(H22),
 C44(H44), C5(H5), C32(H32), C46(H46), C4(H4), C39(H39), C18(H18), C33(H33),
 C41(H41), C45(H45), C47(H47), C40(H40), C12(H12), C34(H34), C35(H35), C38(H38),
  C11(H11), C24(H24), C10(H10), C30(H30), C15(H15), C27(H27), C23(H23),
 C17(H17), C16(H16), C29(H29), C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 1.02989(2) 0.21300(2) 0.56981(2) 0.01754(7) Uani 1 1 d . . . . .
Fe1 Fe 0.99200(4) 0.22389(2) 0.31208(2) 0.01324(10) Uani 1 1 d . . . . .
Fe2 Fe 0.53400(4) 0.12905(2) 0.56769(2) 0.01653(11) Uani 1 1 d . . . . .
P1 P 0.71621(7) 0.00567(4) 0.15364(3) 0.01311(15) Uani 1 1 d . . . . .
O1 O 1.0049(3) 0.30290(15) 0.47822(13) 0.0385(7) Uani 1 1 d . . . . .
O6 O 1.1157(2) 0.29644(12) 0.16769(10) 0.0223(5) Uani 1 1 d . . . . .
O4 O 0.8271(2) 0.22564(12) 0.60936(11) 0.0224(5) Uani 1 1 d . . . . .
O7 O 1.0570(2) 0.19853(12) 0.13242(10) 0.0224(5) Uani 1 1 d . . . . .
O5 O 0.1733(2) 0.13371(12) 0.53963(11) 0.0230(5) Uani 1 1 d . . . . .
O8 O 0.2350(2) 0.23697(12) 0.53638(10) 0.0221(5) Uani 1 1 d . . . . .
O2 O 0.9350(2) 0.20071(14) 0.47947(11) 0.0285(6) Uani 1 1 d . . . . .
O3 O 0.8992(2) 0.12474(12) 0.59709(11) 0.0229(5) Uani 1 1 d . . . . .
O9 O 1.0617(3) 0.43783(14) 0.49499(12) 0.0346(6) Uani 1 1 d . . . . .
H9A H 1.021152 0.402252 0.482505 0.052 Uiso 1 1 d R U . . .
H9B H 1.136592 0.434342 0.515395 0.052 Uiso 1 1 d R U . . .
O10 O 1.2750(4) 0.38087(15) 0.56784(14) 0.0546(9) Uani 1 1 d . . . . .
H10A H 1.276818 0.346960 0.542724 0.082 Uiso 1 1 d R U . . .
H10B H 1.206978 0.372270 0.590454 0.082 Uiso 1 1 d R U . . .
O11 O 0.8067(5) -0.0092(3) 0.3924(3) 0.111(2) Uani 1 1 d G . . . .
H11A H 0.793724 -0.051509 0.393343 0.166 Uiso 1 1 d G U . . .
H11B H 0.898470 -0.008323 0.394649 0.166 Uiso 1 1 d DG U . . .
O12 O 0.8819(6) -0.0141(3) 0.5553(2) 0.125(3) Uani 1 1 d G . . . .
H12A H 0.842415 0.011773 0.519524 0.187 Uiso 1 1 d G U . . .
H12B H 0.905293 0.034654 0.563534 0.187 Uiso 1 1 d G U . . .
O13 O 0.9224(8) 0.0690(3) 0.4545(3) 0.131(2) Uani 1 1 d G U . . .
H13A H 0.954126 0.103650 0.480100 0.197 Uiso 1 1 d G U . . .
H13B H 0.917818 0.096028 0.420971 0.197 Uiso 1 1 d DG U . . .
C3 C 0.9195(3) 0.31225(16) 0.34208(15) 0.0196(6) Uani 1 1 d . . . . .
H3 H 0.967710 0.351532 0.350205 0.024 Uiso 1 1 calc R U . . .
C21 C 0.5023(3) 0.19951(17) 0.50117(14) 0.0179(6) Uani 1 1 d . . . . .
H21 H 0.503276 0.245783 0.507779 0.022 Uiso 1 1 calc R U . . .
C2 C 0.8952(3) 0.26102(16) 0.38594(13) 0.0161(6) Uani 1 1 d . . . . .
C31 C 0.8831(3) -0.00520(15) 0.18114(14) 0.0151(6) Uani 1 1 d . . . . .
C37 C 0.7089(3) 0.04868(15) 0.07995(13) 0.0148(6) Uani 1 1 d . . . . .
C20 C 0.3902(3) 0.15686(17) 0.50606(13) 0.0178(6) Uani 1 1 d . . . . .
C43 C 0.6425(3) -0.07432(15) 0.14667(13) 0.0150(6) Uani 1 1 d . . . . .
C26 C 0.6599(3) 0.06233(16) 0.27024(15) 0.0198(6) Uani 1 1 d . . . . .
C6 C 0.8178(3) 0.21127(17) 0.35494(15) 0.0191(6) Uani 1 1 d . . . . .
H6 H 0.787333 0.171558 0.373212 0.023 Uiso 1 1 calc R U . . .
C8 C 1.1174(3) 0.20739(18) 0.24059(15) 0.0211(7) Uani 1 1 d . . . . .
C48 C 0.5356(3) -0.09199(16) 0.18299(14) 0.0182(6) Uani 1 1 d . . . . .
H48 H 0.499923 -0.061608 0.212004 0.022 Uiso 1 1 calc R U . . .
C25 C 0.6222(3) 0.05389(15) 0.20743(14) 0.0175(6) Uani 1 1 d . . . . .
C36 C 0.9876(3) 0.01908(16) 0.14670(14) 0.0168(6) Uani 1 1 d . . . . .
H36 H 0.971827 0.041835 0.108169 0.020 Uiso 1 1 calc R U . . .
C42 C 0.6694(3) 0.01826(16) 0.02393(14) 0.0179(6) Uani 1 1 d . . . . .
H42 H 0.646147 -0.027056 0.023452 0.021 Uiso 1 1 calc R U . . .
C9 C 1.0641(3) 0.14624(17) 0.26161(15) 0.0242(7) Uani 1 1 d . . . . .
H9 H 1.014512 0.115867 0.236672 0.029 Uiso 1 1 calc R U . . .
C22 C 0.6109(3) 0.16008(17) 0.48473(14) 0.0201(6) Uani 1 1 d . . . . .
H22 H 0.697947 0.175347 0.478611 0.024 Uiso 1 1 calc R U . . .
C44 C 0.6951(3) -0.11929(15) 0.10414(14) 0.0182(6) Uani 1 1 d . . . . .
H44 H 0.770312 -0.107817 0.080848 0.022 Uiso 1 1 calc R U . . .
C13 C 0.8085(3) 0.16415(17) 0.61249(14) 0.0198(6) Uani 1 1 d . . . . .
C5 C 0.7950(3) 0.23219(17) 0.29191(14) 0.0185(6) Uani 1 1 d . . . . .
H5 H 0.745860 0.208973 0.260446 0.022 Uiso 1 1 calc R U . . .
C32 C 0.9068(3) -0.03939(16) 0.23749(14) 0.0199(6) Uani 1 1 d . . . . .
H32 H 0.835420 -0.057361 0.259887 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2608(3) 0.17694(17) 0.52838(14) 0.0187(6) Uani 1 1 d . . . . .
C1 C 0.9498(3) 0.25608(19) 0.45122(15) 0.0239(7) Uani 1 1 d . . . . .
C46 C 0.5313(3) -0.19812(16) 0.13236(16) 0.0234(7) Uani 1 1 d . . . . .
H46 H 0.492226 -0.240320 0.127025 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8584(3) 0.29393(16) 0.28396(15) 0.0197(6) Uani 1 1 d . . . . .
H4 H 0.859635 0.318757 0.246065 0.024 Uiso 1 1 calc R U . . .
C39 C 0.7302(3) 0.15215(17) 0.02588(16) 0.0238(7) Uani 1 1 d . . . . .
H39 H 0.748711 0.198011 0.026416 0.029 Uiso 1 1 calc R U . . .
C18 C 0.5713(3) 0.1795(2) 0.64887(14) 0.0271(8) Uani 1 1 d . . . . .
H18 H 0.572426 0.226032 0.653643 0.032 Uiso 1 1 calc R U . . .
C33 C 1.0341(3) -0.04695(17) 0.26048(15) 0.0238(7) Uani 1 1 d . . . . .
H33 H 1.050157 -0.068796 0.299458 0.029 Uiso 1 1 calc R U . . .
C41 C 0.6642(3) 0.05495(17) -0.03131(15) 0.0222(7) Uani 1 1 d . . . . .
H41 H 0.639597 0.034454 -0.070041 0.027 Uiso 1 1 calc R U . . .
C45 C 0.6374(3) -0.18041(16) 0.09609(15) 0.0217(7) Uani 1 1 d . . . . .
H45 H 0.670284 -0.210248 0.065814 0.026 Uiso 1 1 calc R U . . .
C47 C 0.4819(3) -0.15489(17) 0.17617(15) 0.0222(7) Uani 1 1 d . . . . .
H47 H 0.411079 -0.168039 0.201720 0.027 Uiso 1 1 calc R U . . .
C40 C 0.6950(3) 0.12160(18) -0.02992(16) 0.0243(7) Uani 1 1 d . . . . .
H40 H 0.691728 0.146382 -0.067869 0.029 Uiso 1 1 calc R U . . .
C12 C 1.1848(3) 0.23805(19) 0.29288(14) 0.0228(7) Uani 1 1 d . . . . .
H12 H 1.229084 0.279239 0.292576 0.027 Uiso 1 1 calc R U . . .
C34 C 1.1386(3) -0.02253(17) 0.22649(16) 0.0236(7) Uani 1 1 d . . . . .
H34 H 1.226151 -0.027793 0.242251 0.028 Uiso 1 1 calc R U . . .
C35 C 1.1153(3) 0.00947(17) 0.16965(15) 0.0211(6) Uani 1 1 d . . . . .
H35 H 1.187312 0.024978 0.146139 0.025 Uiso 1 1 calc R U . . .
C7 C 1.0966(3) 0.23541(18) 0.17716(14) 0.0199(6) Uani 1 1 d . . . . .
C38 C 0.7388(3) 0.11604(16) 0.08136(15) 0.0201(6) Uani 1 1 d . . . . .
H38 H 0.764548 0.136762 0.119817 0.024 Uiso 1 1 calc R U . . .
C11 C 1.1728(3) 0.19514(18) 0.34522(15) 0.0228(7) Uani 1 1 d . . . . .
H11 H 1.208796 0.202746 0.386274 0.027 Uiso 1 1 calc R U . . .
C24 C 0.4309(3) 0.09126(18) 0.49208(15) 0.0227(7) Uani 1 1 d . . . . .
H24 H 0.376864 0.053092 0.491642 0.027 Uiso 1 1 calc R U . . .
C10 C 1.0985(3) 0.13908(18) 0.32636(16) 0.0255(7) Uani 1 1 d . . . . .
H10 H 1.075852 0.103058 0.352505 0.031 Uiso 1 1 calc DR U . . .
C30 C 0.5023(3) 0.07964(19) 0.18431(17) 0.0280(8) Uani 1 1 d . . . . .
H30 H 0.477148 0.074160 0.141266 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6369(3) 0.0721(2) 0.63126(17) 0.0314(9) Uani 1 1 d . . . . .
H15 H 0.689230 0.034640 0.622338 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6801(3) 0.13922(19) 0.63286(14) 0.0226(7) Uani 1 1 d . . . . .
C27 C 0.5769(4) 0.09612(19) 0.31027(17) 0.0305(8) Uani 1 1 d . . . . .
H27 H 0.601862 0.102336 0.353244 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5676(3) 0.09368(19) 0.47892(15) 0.0249(7) Uani 1 1 d . . . . .
H23 H 0.620813 0.057125 0.468096 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4606(3) 0.1377(2) 0.65644(16) 0.0354(10) Uani 1 1 d . . . . .
H17 H 0.374711 0.151529 0.666992 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5002(4) 0.0719(2) 0.64561(17) 0.0379(10) Uani 1 1 d . . . . .
H16 H 0.445342 0.034145 0.647534 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4213(4) 0.1130(2) 0.2248(2) 0.0395(10) Uani 1 1 d . . . . .
H29 H 0.340227 0.130879 0.209655 0.047 Uiso 1 1 calc R U . . .
C28 C 0.4590(4) 0.1204(2) 0.2877(2) 0.0380(10) Uani 1 1 d . . . . .
H28 H 0.402315 0.142671 0.315559 0.046 Uiso 1 1 calc R U . . .
H26 H 0.737(4) 0.0462(18) 0.2865(16) 0.015(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O6 2.243(2) 4_566 ?
In1 O4 2.260(2) . ?
In1 O7 2.248(2) 4_566 ?
In1 O5 2.275(2) 1_655 ?
In1 O8 2.272(2) 1_655 ?
In1 O2 2.142(2) . ?
In1 O3 2.313(2) . ?
In1 C19 2.631(3) 1_655 ?
In1 C7 2.585(3) 4_566 ?
Fe1 C3 2.047(3) . ?
Fe1 C2 2.018(3) . ?
Fe1 C6 2.027(3) . ?
Fe1 C8 2.033(3) . ?
Fe1 C9 2.052(3) . ?
Fe1 C5 2.046(3) . ?
Fe1 C4 2.046(3) . ?
Fe1 C12 2.033(3) . ?
Fe1 C11 2.039(3) . ?
Fe1 C10 2.053(3) . ?
Fe2 C21 2.031(3) . ?
Fe2 C20 2.020(3) . ?
Fe2 C22 2.044(3) . ?
Fe2 C18 2.034(4) . ?
Fe2 C24 2.046(3) . ?
Fe2 C15 2.047(3) . ?
Fe2 C14 2.017(3) . ?
Fe2 C23 2.053(3) . ?
Fe2 C17 2.051(3) . ?
Fe2 C16 2.056(3) . ?
P1 C31 1.796(3) . ?
P1 C37 1.792(3) . ?
P1 C43 1.794(3) . ?
P1 C25 1.797(3) . ?
O1 C1 1.238(5) . ?
O6 C7 1.271(4) . ?
O4 C13 1.265(4) . ?
O7 C7 1.268(4) . ?
O5 C19 1.276(4) . ?
O8 C19 1.259(4) . ?
O2 C1 1.285(5) . ?
O3 C13 1.270(4) . ?
O9 H9A 0.8702 . ?
O9 H9B 0.8701 . ?
O10 H10A 0.8715 . ?
O10 H10B 0.8692 . ?
O11 H11A 0.8701 . ?
O11 H11B 0.9337 . ?
O12 H12A 0.9999 . ?
O12 H12B 1.0321 . ?
O13 H13A 0.9418 . ?
O13 H13B 0.8985 . ?
C3 H3 0.9500 . ?
C3 C2 1.422(4) . ?
C3 C4 1.418(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.437(4) . ?
C21 C22 1.414(4) . ?
C2 C6 1.432(4) . ?
C2 C1 1.484(4) . ?
C31 C36 1.394(4) . ?
C31 C32 1.399(4) . ?
C37 C42 1.391(4) . ?
C37 C38 1.401(4) . ?
C20 C19 1.467(4) . ?
C20 C24 1.428(5) . ?
C43 C48 1.394(4) . ?
C43 C44 1.399(4) . ?
C26 C25 1.390(4) . ?
C26 C27 1.393(5) . ?
C26 H26 0.91(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.418(4) . ?
C8 C9 1.430(5) . ?
C8 C12 1.434(5) . ?
C8 C7 1.473(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.396(4) . ?
C25 C30 1.405(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.390(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.418(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.423(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(4) . ?
C13 C14 1.475(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.422(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.388(5) . ?
C46 C47 1.382(5) . ?
C4 H4 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.377(5) . ?
C39 C38 1.389(5) . ?
C18 H18 0.9500 . ?
C18 C14 1.424(5) . ?
C18 C17 1.422(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.389(5) . ?
C45 H45 0.9500 . ?
C47 H47 0.9500 . ?
C40 H40 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.420(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9500 . ?
C38 H38 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.419(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.426(4) . ?
C10 H10 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.383(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.432(5) . ?
C15 C16 1.430(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(6) . ?
C23 H23 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.415(7) . ?
C16 H16 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.390(6) . ?
C28 H28 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 In1 O4 90.21(8) 4_566 . ?
O6 In1 O7 58.71(9) 4_566 4_566 ?
O6 In1 O5 87.86(8) 4_566 1_655 ?
O6 In1 O8 88.17(8) 4_566 1_655 ?
O6 In1 O3 85.12(8) 4_566 . ?
O6 In1 C19 87.43(8) 4_566 1_655 ?
O6 In1 C7 29.45(10) 4_566 4_566 ?
O4 In1 O5 141.45(8) . 1_655 ?
O4 In1 O8 160.83(9) . 1_655 ?
O4 In1 O3 57.32(8) . . ?
O4 In1 C19 170.24(10) . 1_655 ?
O4 In1 C7 81.31(9) . 4_566 ?
O7 In1 O4 77.86(8) 4_566 . ?
O7 In1 O5 131.42(8) 4_566 1_655 ?
O7 In1 O8 85.01(9) 4_566 1_655 ?
O7 In1 O3 122.29(8) 4_566 . ?
O7 In1 C19 108.79(9) 4_566 1_655 ?
O7 In1 C7 29.37(10) 4_566 4_566 ?
O5 In1 O3 84.17(8) 1_655 . ?
O5 In1 C19 29.01(9) 1_655 1_655 ?
O5 In1 C7 112.24(9) 1_655 4_566 ?
O8 In1 O5 57.58(9) 1_655 1_655 ?
O8 In1 O3 141.39(9) 1_655 . ?
O8 In1 C19 28.58(10) 1_655 1_655 ?
O8 In1 C7 88.00(9) 1_655 4_566 ?
O2 In1 O6 167.74(10) . 4_566 ?
O2 In1 O4 87.15(8) . . ?
O2 In1 O7 132.02(9) . 4_566 ?
O2 In1 O5 86.77(9) . 1_655 ?
O2 In1 O8 98.20(8) . 1_655 ?
O2 In1 O3 83.37(9) . . ?
O2 In1 C19 93.16(9) . 1_655 ?
O2 In1 C7 160.15(11) . 4_566 ?
O3 In1 C19 113.00(9) . 1_655 ?
O3 In1 C7 103.50(9) . 4_566 ?
C7 In1 C19 100.95(9) 4_566 1_655 ?
C3 Fe1 C9 166.38(13) . . ?
C3 Fe1 C10 151.87(13) . . ?
C2 Fe1 C3 40.94(13) . . ?
C2 Fe1 C6 41.46(12) . . ?
C2 Fe1 C8 165.49(14) . . ?
C2 Fe1 C9 151.67(14) . . ?
C2 Fe1 C5 68.82(12) . . ?
C2 Fe1 C4 68.56(12) . . ?
C2 Fe1 C12 126.42(13) . . ?
C2 Fe1 C11 106.93(12) . . ?
C2 Fe1 C10 117.65(13) . . ?
C6 Fe1 C3 69.27(13) . . ?
C6 Fe1 C8 152.19(13) . . ?
C6 Fe1 C9 117.67(14) . . ?
C6 Fe1 C5 40.75(12) . . ?
C6 Fe1 C4 68.74(13) . . ?
C6 Fe1 C12 164.90(13) . . ?
C6 Fe1 C11 126.85(13) . . ?
C6 Fe1 C10 106.95(14) . . ?
C8 Fe1 C3 127.85(14) . . ?
C8 Fe1 C9 40.99(14) . . ?
C8 Fe1 C5 119.04(12) . . ?
C8 Fe1 C4 108.69(13) . . ?
C8 Fe1 C11 68.54(13) . . ?
C8 Fe1 C10 68.53(14) . . ?
C9 Fe1 C10 40.43(13) . . ?
C5 Fe1 C3 68.57(13) . . ?
C5 Fe1 C9 108.31(13) . . ?
C5 Fe1 C4 40.65(13) . . ?
C5 Fe1 C10 127.65(14) . . ?
C4 Fe1 C3 40.54(12) . . ?
C4 Fe1 C9 128.66(13) . . ?
C4 Fe1 C10 166.04(14) . . ?
C12 Fe1 C3 107.15(15) . . ?
C12 Fe1 C8 41.29(13) . . ?
C12 Fe1 C9 69.24(15) . . ?
C12 Fe1 C5 152.99(13) . . ?
C12 Fe1 C4 118.71(14) . . ?
C12 Fe1 C11 40.81(13) . . ?
C12 Fe1 C10 68.90(15) . . ?
C11 Fe1 C3 118.18(14) . . ?
C11 Fe1 C9 68.27(14) . . ?
C11 Fe1 C5 165.19(14) . . ?
C11 Fe1 C4 152.51(14) . . ?
C11 Fe1 C10 40.57(15) . . ?
C21 Fe2 C22 40.62(12) . . ?
C21 Fe2 C18 104.96(15) . . ?
C21 Fe2 C24 69.41(14) . . ?
C21 Fe2 C15 158.01(13) . . ?
C21 Fe2 C23 68.59(14) . . ?
C21 Fe2 C17 121.59(16) . . ?
C21 Fe2 C16 158.47(15) . . ?
C20 Fe2 C21 41.56(12) . . ?
C20 Fe2 C22 68.98(12) . . ?
C20 Fe2 C18 121.75(15) . . ?
C20 Fe2 C24 41.12(14) . . ?
C20 Fe2 C15 159.47(14) . . ?
C20 Fe2 C23 68.69(13) . . ?
C20 Fe2 C17 107.34(14) . . ?
C20 Fe2 C16 123.15(13) . . ?
C22 Fe2 C24 68.82(13) . . ?
C22 Fe2 C15 122.88(14) . . ?
C22 Fe2 C23 40.64(14) . . ?
C22 Fe2 C17 157.03(17) . . ?
C22 Fe2 C16 160.42(17) . . ?
C18 Fe2 C22 120.52(14) . . ?
C18 Fe2 C24 159.41(14) . . ?
C18 Fe2 C15 69.10(17) . . ?
C18 Fe2 C23 157.33(14) . . ?
C18 Fe2 C17 40.76(14) . . ?
C18 Fe2 C16 68.49(17) . . ?
C24 Fe2 C15 123.39(16) . . ?
C24 Fe2 C23 40.70(13) . . ?
C24 Fe2 C17 124.22(14) . . ?
C24 Fe2 C16 109.12(16) . . ?
C15 Fe2 C23 108.32(16) . . ?
C15 Fe2 C17 68.49(16) . . ?
C15 Fe2 C16 40.80(14) . . ?
C14 Fe2 C21 120.49(14) . . ?
C14 Fe2 C20 157.86(15) . . ?
C14 Fe2 C22 105.61(13) . . ?
C14 Fe2 C18 41.16(14) . . ?
C14 Fe2 C24 158.80(15) . . ?
C14 Fe2 C15 41.27(15) . . ?
C14 Fe2 C23 121.98(14) . . ?
C14 Fe2 C17 68.83(13) . . ?
C14 Fe2 C16 68.91(14) . . ?
C23 Fe2 C16 125.18(18) . . ?
C17 Fe2 C23 161.01(16) . . ?
C17 Fe2 C16 40.29(18) . . ?
C31 P1 C25 111.91(14) . . ?
C37 P1 C31 111.29(14) . . ?
C37 P1 C43 111.13(14) . . ?
C37 P1 C25 106.15(14) . . ?
C43 P1 C31 107.80(14) . . ?
C43 P1 C25 108.56(14) . . ?
C7 O6 In1 90.33(18) . 4_565 ?
C13 O4 In1 92.67(19) . . ?
C7 O7 In1 90.2(2) . 4_565 ?
C19 O5 In1 91.2(2) . 1_455 ?
C19 O8 In1 91.77(18) . 1_455 ?
C1 O2 In1 105.1(2) . . ?
C13 O3 In1 90.08(19) . . ?
H9A O9 H9B 119.2 . . ?
H10A O10 H10B 102.0 . . ?
H11A O11 H11B 99.7 . . ?
H12A O12 H12B 73.2 . . ?
H13A O13 H13B 90.7 . . ?
Fe1 C3 H3 127.2 . . ?
C2 C3 Fe1 68.41(17) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 Fe1 69.69(18) . . ?
C4 C3 H3 126.3 . . ?
C4 C3 C2 107.4(3) . . ?
Fe2 C21 H21 126.4 . . ?
C20 C21 Fe2 68.81(17) . . ?
C20 C21 H21 126.2 . . ?
C22 C21 Fe2 70.18(18) . . ?
C22 C21 H21 126.2 . . ?
C22 C21 C20 107.6(3) . . ?
C3 C2 Fe1 70.65(17) . . ?
C3 C2 C6 108.5(3) . . ?
C3 C2 C1 126.5(3) . . ?
C6 C2 Fe1 69.63(17) . . ?
C6 C2 C1 124.8(3) . . ?
C1 C2 Fe1 121.5(2) . . ?
C36 C31 P1 120.8(2) . . ?
C36 C31 C32 120.4(3) . . ?
C32 C31 P1 118.8(2) . . ?
C42 C37 P1 122.4(2) . . ?
C42 C37 C38 120.6(3) . . ?
C38 C37 P1 116.9(2) . . ?
C21 C20 Fe2 69.63(17) . . ?
C21 C20 C19 125.1(3) . . ?
C19 C20 Fe2 120.6(2) . . ?
C24 C20 Fe2 70.43(18) . . ?
C24 C20 C21 108.2(3) . . ?
C24 C20 C19 126.4(3) . . ?
C48 C43 P1 121.1(2) . . ?
C48 C43 C44 120.3(3) . . ?
C44 C43 P1 118.6(2) . . ?
C25 C26 C27 119.3(3) . . ?
C25 C26 H26 122(2) . . ?
C27 C26 H26 118(2) . . ?
Fe1 C6 H6 126.0 . . ?
C2 C6 Fe1 68.91(17) . . ?
C2 C6 H6 126.3 . . ?
C5 C6 Fe1 70.34(18) . . ?
C5 C6 C2 107.4(3) . . ?
C5 C6 H6 126.3 . . ?
C9 C8 Fe1 70.19(18) . . ?
C9 C8 C12 108.2(3) . . ?
C9 C8 C7 125.0(3) . . ?
C12 C8 Fe1 69.33(17) . . ?
C12 C8 C7 126.6(3) . . ?
C7 C8 Fe1 122.7(2) . . ?
C43 C48 H48 120.4 . . ?
C43 C48 C47 119.1(3) . . ?
C47 C48 H48 120.4 . . ?
C26 C25 P1 122.6(2) . . ?
C26 C25 C30 120.4(3) . . ?
C30 C25 P1 116.8(2) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 C31 118.9(3) . . ?
C35 C36 H36 120.5 . . ?
C37 C42 H42 120.4 . . ?
C41 C42 C37 119.2(3) . . ?
C41 C42 H42 120.4 . . ?
Fe1 C9 H9 126.8 . . ?
C8 C9 Fe1 68.82(18) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 Fe1 69.85(19) . . ?
C10 C9 C8 107.8(3) . . ?
C10 C9 H9 126.1 . . ?
Fe2 C22 H22 126.5 . . ?
C21 C22 Fe2 69.20(17) . . ?
C21 C22 H22 125.8 . . ?
C21 C22 C23 108.4(3) . . ?
C23 C22 Fe2 70.04(18) . . ?
C23 C22 H22 125.8 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.1 . . ?
O4 C13 O3 119.9(3) . . ?
O4 C13 C14 119.3(3) . . ?
O3 C13 C14 120.9(3) . . ?
Fe1 C5 H5 127.1 . . ?
C6 C5 Fe1 68.91(17) . . ?
C6 C5 H5 125.9 . . ?
C6 C5 C4 108.2(3) . . ?
C4 C5 Fe1 69.68(18) . . ?
C4 C5 H5 125.9 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
O5 C19 In1 59.81(16) . 1_455 ?
O5 C19 C20 120.3(3) . . ?
O8 C19 In1 59.65(15) . 1_455 ?
O8 C19 O5 119.5(3) . . ?
O8 C19 C20 120.3(3) . . ?
C20 C19 In1 179.3(2) . 1_455 ?
O1 C1 O2 120.8(3) . . ?
O1 C1 C2 122.4(3) . . ?
O2 C1 C2 116.7(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C47 C46 C45 120.6(3) . . ?
Fe1 C4 H4 126.4 . . ?
C3 C4 Fe1 69.77(18) . . ?
C3 C4 C5 108.6(3) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 Fe1 69.66(18) . . ?
C5 C4 H4 125.7 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.1(3) . . ?
C38 C39 H39 119.9 . . ?
Fe2 C18 H18 126.4 . . ?
C14 C18 Fe2 68.81(19) . . ?
C14 C18 H18 126.1 . . ?
C17 C18 Fe2 70.3(2) . . ?
C17 C18 H18 126.1 . . ?
C17 C18 C14 107.8(4) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C39 C40 C41 120.7(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
Fe1 C12 H12 125.8 . . ?
C8 C12 Fe1 69.38(18) . . ?
C8 C12 H12 126.5 . . ?
C11 C12 Fe1 69.83(18) . . ?
C11 C12 C8 107.0(3) . . ?
C11 C12 H12 126.5 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 H35 119.7 . . ?
O6 C7 In1 60.21(16) . 4_565 ?
O6 C7 C8 120.1(3) . . ?
O7 C7 In1 60.42(17) . 4_565 ?
O7 C7 O6 120.3(3) . . ?
O7 C7 C8 119.6(3) . . ?
C8 C7 In1 172.8(2) . 4_565 ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
Fe1 C11 H11 126.5 . . ?
C12 C11 Fe1 69.36(18) . . ?
C12 C11 H11 125.5 . . ?
C10 C11 Fe1 70.26(18) . . ?
C10 C11 C12 109.0(3) . . ?
C10 C11 H11 125.5 . . ?
Fe2 C24 H24 126.8 . . ?
C20 C24 Fe2 68.46(17) . . ?
C20 C24 H24 126.3 . . ?
C23 C24 Fe2 69.93(18) . . ?
C23 C24 C20 107.3(3) . . ?
C23 C24 H24 126.3 . . ?
Fe1 C10 H10 126.7 . . ?
C9 C10 Fe1 69.72(19) . . ?
C9 C10 C11 108.0(3) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 Fe1 69.17(19) . . ?
C11 C10 H10 126.0 . . ?
C25 C30 H30 120.3 . . ?
C29 C30 C25 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
Fe2 C15 H15 126.9 . . ?
C14 C15 Fe2 68.27(19) . . ?
C14 C15 H15 126.4 . . ?
C16 C15 Fe2 70.0(2) . . ?
C16 C15 H15 126.4 . . ?
C16 C15 C14 107.3(4) . . ?
C13 C14 Fe2 118.5(2) . . ?
C18 C14 Fe2 70.03(18) . . ?
C18 C14 C13 124.8(3) . . ?
C18 C14 C15 108.2(3) . . ?
C15 C14 Fe2 70.46(19) . . ?
C15 C14 C13 126.4(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
Fe2 C23 H23 127.1 . . ?
C22 C23 Fe2 69.32(18) . . ?
C22 C23 C24 108.5(3) . . ?
C22 C23 H23 125.8 . . ?
C24 C23 Fe2 69.37(19) . . ?
C24 C23 H23 125.8 . . ?
Fe2 C17 H17 126.8 . . ?
C18 C17 Fe2 68.97(19) . . ?
C18 C17 H17 125.8 . . ?
C16 C17 Fe2 70.1(2) . . ?
C16 C17 C18 108.5(3) . . ?
C16 C17 H17 125.8 . . ?
Fe2 C16 H16 126.8 . . ?
C15 C16 Fe2 69.23(19) . . ?
C15 C16 H16 125.8 . . ?
C17 C16 Fe2 69.7(2) . . ?
C17 C16 C15 108.3(3) . . ?
C17 C16 H16 125.8 . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.7(4) . . ?
C28 C29 H29 120.1 . . ?
C27 C28 C29 121.1(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O6 C7 O7 6.9(3) 4_565 . . . ?
In1 O6 C7 C8 -171.7(2) 4_565 . . . ?
In1 O4 C13 O3 2.6(3) . . . . ?
In1 O4 C13 C14 -176.2(2) . . . . ?
In1 O7 C7 O6 -6.9(3) 4_565 . . . ?
In1 O7 C7 C8 171.7(2) 4_565 . . . ?
In1 O5 C19 O8 -1.1(3) 1_455 . . . ?
In1 O5 C19 C20 179.2(2) 1_455 . . . ?
In1 O8 C19 O5 1.1(3) 1_455 . . . ?
In1 O8 C19 C20 -179.2(2) 1_455 . . . ?
In1 O2 C1 O1 -2.7(4) . . . . ?
In1 O2 C1 C2 178.6(2) . . . . ?
In1 O3 C13 O4 -2.5(3) . . . . ?
In1 O3 C13 C14 176.2(2) . . . . ?
Fe1 C3 C2 C6 -59.6(2) . . . . ?
Fe1 C3 C2 C1 115.4(3) . . . . ?
Fe1 C3 C4 C5 59.0(2) . . . . ?
Fe1 C2 C6 C5 -60.1(2) . . . . ?
Fe1 C2 C1 O1 101.5(3) . . . . ?
Fe1 C2 C1 O2 -79.9(3) . . . . ?
Fe1 C6 C5 C4 -58.8(2) . . . . ?
Fe1 C8 C9 C10 -59.2(2) . . . . ?
Fe1 C8 C12 C11 60.0(2) . . . . ?
Fe1 C8 C7 O6 73.0(4) . . . . ?
Fe1 C8 C7 O7 -105.6(3) . . . . ?
Fe1 C9 C10 C11 -58.8(2) . . . . ?
Fe1 C5 C4 C3 -59.1(2) . . . . ?
Fe1 C12 C11 C10 59.2(2) . . . . ?
Fe1 C11 C10 C9 59.1(2) . . . . ?
Fe2 C21 C20 C19 113.8(3) . . . . ?
Fe2 C21 C20 C24 -60.1(2) . . . . ?
Fe2 C21 C22 C23 59.2(2) . . . . ?
Fe2 C20 C19 O5 -84.4(3) . . . . ?
Fe2 C20 C19 O8 95.9(3) . . . . ?
Fe2 C20 C24 C23 -59.4(2) . . . . ?
Fe2 C22 C23 C24 58.5(2) . . . . ?
Fe2 C18 C14 C13 111.4(3) . . . . ?
Fe2 C18 C14 C15 -60.4(2) . . . . ?
Fe2 C18 C17 C16 59.1(2) . . . . ?
Fe2 C24 C23 C22 -58.4(2) . . . . ?
Fe2 C15 C14 C13 -111.5(3) . . . . ?
Fe2 C15 C14 C18 60.1(2) . . . . ?
Fe2 C15 C16 C17 -58.9(2) . . . . ?
Fe2 C17 C16 C15 58.6(2) . . . . ?
P1 C31 C36 C35 -179.9(2) . . . . ?
P1 C31 C32 C33 -178.3(3) . . . . ?
P1 C37 C42 C41 179.0(2) . . . . ?
P1 C37 C38 C39 -177.8(2) . . . . ?
P1 C43 C48 C47 -179.7(2) . . . . ?
P1 C43 C44 C45 -177.7(2) . . . . ?
P1 C25 C30 C29 175.3(3) . . . . ?
O4 C13 C14 Fe2 85.6(3) . . . . ?
O4 C13 C14 C18 1.0(5) . . . . ?
O4 C13 C14 C15 171.4(3) . . . . ?
O3 C13 C14 Fe2 -93.2(3) . . . . ?
O3 C13 C14 C18 -177.7(3) . . . . ?
O3 C13 C14 C15 -7.4(5) . . . . ?
C3 C2 C6 Fe1 60.2(2) . . . . ?
C3 C2 C6 C5 0.1(3) . . . . ?
C3 C2 C1 O1 13.2(5) . . . . ?
C3 C2 C1 O2 -168.1(3) . . . . ?
C21 C20 C19 O5 -169.9(3) . . . . ?
C21 C20 C19 O8 10.4(4) . . . . ?
C21 C20 C24 Fe2 59.6(2) . . . . ?
C21 C20 C24 C23 0.2(3) . . . . ?
C21 C22 C23 Fe2 -58.7(2) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C2 C3 C4 Fe1 -58.2(2) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C2 C6 C5 Fe1 59.2(2) . . . . ?
C2 C6 C5 C4 0.4(3) . . . . ?
C31 P1 C37 C42 110.9(3) . . . . ?
C31 P1 C37 C38 -72.2(3) . . . . ?
C31 P1 C43 C48 117.3(3) . . . . ?
C31 P1 C43 C44 -62.2(3) . . . . ?
C31 P1 C25 C26 -19.9(3) . . . . ?
C31 P1 C25 C30 164.3(3) . . . . ?
C31 C36 C35 C34 -1.3(5) . . . . ?
C31 C32 C33 C34 -2.2(5) . . . . ?
C37 P1 C31 C36 0.7(3) . . . . ?
C37 P1 C31 C32 -178.5(2) . . . . ?
C37 P1 C43 C48 -120.5(2) . . . . ?
C37 P1 C43 C44 60.0(3) . . . . ?
C37 P1 C25 C26 -141.5(3) . . . . ?
C37 P1 C25 C30 42.7(3) . . . . ?
C37 C42 C41 C40 -1.7(5) . . . . ?
C20 C21 C22 Fe2 -58.8(2) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C20 C24 C23 Fe2 58.4(2) . . . . ?
C20 C24 C23 C22 0.0(4) . . . . ?
C43 P1 C31 C36 122.8(3) . . . . ?
C43 P1 C31 C32 -56.3(3) . . . . ?
C43 P1 C37 C42 -9.2(3) . . . . ?
C43 P1 C37 C38 167.6(2) . . . . ?
C43 P1 C25 C26 99.0(3) . . . . ?
C43 P1 C25 C30 -76.8(3) . . . . ?
C43 C48 C47 C46 -2.2(5) . . . . ?
C43 C44 C45 C46 -3.0(5) . . . . ?
C26 C25 C30 C29 -0.6(5) . . . . ?
C26 C27 C28 C29 -1.2(6) . . . . ?
C6 C2 C1 O1 -172.6(3) . . . . ?
C6 C2 C1 O2 6.1(4) . . . . ?
C6 C5 C4 Fe1 58.3(2) . . . . ?
C6 C5 C4 C3 -0.8(4) . . . . ?
C8 C9 C10 Fe1 58.6(2) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C8 C12 C11 Fe1 -59.7(2) . . . . ?
C8 C12 C11 C10 -0.5(4) . . . . ?
C48 C43 C44 C45 2.8(5) . . . . ?
C25 P1 C31 C36 -117.9(3) . . . . ?
C25 P1 C31 C32 63.0(3) . . . . ?
C25 P1 C37 C42 -127.1(3) . . . . ?
C25 P1 C37 C38 49.8(3) . . . . ?
C25 P1 C43 C48 -4.1(3) . . . . ?
C25 P1 C43 C44 176.4(2) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C25 C30 C29 C28 -0.3(6) . . . . ?
C36 C31 C32 C33 2.5(5) . . . . ?
C42 C37 C38 C39 -0.9(4) . . . . ?
C42 C41 C40 C39 -0.3(5) . . . . ?
C9 C8 C12 Fe1 -59.6(2) . . . . ?
C9 C8 C12 C11 0.4(4) . . . . ?
C9 C8 C7 O6 160.6(3) . . . . ?
C9 C8 C7 O7 -18.0(5) . . . . ?
C22 C21 C20 Fe2 59.7(2) . . . . ?
C22 C21 C20 C19 173.5(3) . . . . ?
C22 C21 C20 C24 -0.4(3) . . . . ?
C44 C43 C48 C47 -0.2(4) . . . . ?
C32 C31 C36 C35 -0.8(5) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C19 C20 C24 Fe2 -114.2(3) . . . . ?
C19 C20 C24 C23 -173.6(3) . . . . ?
C1 C2 C6 Fe1 -114.9(3) . . . . ?
C1 C2 C6 C5 -175.0(3) . . . . ?
C4 C3 C2 Fe1 59.0(2) . . . . ?
C4 C3 C2 C6 -0.6(3) . . . . ?
C4 C3 C2 C1 174.4(3) . . . . ?
C18 C17 C16 Fe2 -58.4(2) . . . . ?
C18 C17 C16 C15 0.2(4) . . . . ?
C33 C34 C35 C36 1.7(5) . . . . ?
C45 C46 C47 C48 2.1(5) . . . . ?
C47 C46 C45 C44 0.6(5) . . . . ?
C40 C39 C38 C37 -1.1(5) . . . . ?
C12 C8 C9 Fe1 59.1(2) . . . . ?
C12 C8 C9 C10 -0.1(4) . . . . ?
C12 C8 C7 O6 -14.4(5) . . . . ?
C12 C8 C7 O7 167.0(3) . . . . ?
C12 C11 C10 Fe1 -58.7(2) . . . . ?
C12 C11 C10 C9 0.4(4) . . . . ?
C7 C8 C9 Fe1 -116.7(3) . . . . ?
C7 C8 C9 C10 -175.9(3) . . . . ?
C7 C8 C12 Fe1 116.0(3) . . . . ?
C7 C8 C12 C11 176.0(3) . . . . ?
C38 C37 C42 C41 2.3(4) . . . . ?
C38 C39 C40 C41 1.7(5) . . . . ?
C24 C20 C19 O5 2.9(5) . . . . ?
C24 C20 C19 O8 -176.8(3) . . . . ?
C30 C29 C28 C27 1.2(7) . . . . ?
C14 C18 C17 Fe2 -58.8(2) . . . . ?
C14 C18 C17 C16 0.3(4) . . . . ?
C14 C15 C16 Fe2 58.3(2) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C27 C26 C25 P1 -175.0(3) . . . . ?
C27 C26 C25 C30 0.6(5) . . . . ?
C17 C18 C14 Fe2 59.7(2) . . . . ?
C17 C18 C14 C13 171.1(3) . . . . ?
C17 C18 C14 C15 -0.7(4) . . . . ?
C16 C15 C14 Fe2 -59.3(2) . . . . ?
C16 C15 C14 C13 -170.9(3) . . . . ?
C16 C15 C14 C18 0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.891
_oxdiff_exptl_absorpt_empirical_full_min 0.546

# start Validation Reply Form
_vrf_PLAT420_In-MOF-2            
;
PROBLEM: D-H Bond Without Acceptor  O13      --H13B     .     Please Check 
RESPONSE: There are no suitable acceptors around this H atom.
;
_vrf_RADNW01_In-MOF-2            
;
PROBLEM: The radiation wavelength lies outside the expected range
RESPONSE: The radiation wavelength of GaK\a is 1.3405 \~A?.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_In-MOF-1
_database_code_depnum_ccdc_archive 'CCDC 2204902'
loop_
_audit_author_name
_audit_author_address
'Fei Wang'
;fujian institute
China
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             2022-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C38 H24 Fe3 In2 O16), 2(C24 H20 P), 5(H2 O)'
_chemical_formula_sum            'C86 H74 Fe3 In2 O21 P2'
_chemical_formula_weight         1902.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         InFeCNHO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2758 2.5767 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1337 3.9104 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.14000(10)
_cell_length_b                   15.74500(10)
_cell_length_c                   29.8741(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.4600(10)
_cell_angle_gamma                90
_cell_volume                     7440.38(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24494
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      55.0900
_cell_measurement_theta_min      2.6210
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.461
_exptl_absorpt_coefficient_mu    7.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            34180
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.931
_diffrn_reflns_theta_max         52.931
_diffrn_reflns_theta_min         2.624
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00 135.00   0.50    0.35    --   62.37  77.00   0.00  192
  2  ω     48.00 136.00   0.50    0.35    --   62.37  41.00 -45.00  176
  3  ω     85.00 130.00   0.50    0.35    --   62.37 125.00-180.00   90
  4  ω    -73.00   9.00   0.50    0.35    --  -64.09  41.00 -45.00  164
  5  ω    -78.00  11.00   0.50    0.35    --  -64.09  19.00 -60.00  178
  6  ω    -15.00  72.00   0.50    0.09    --   -0.86  41.00 -45.00  174
  7  ω    -15.00  73.00   0.50    0.09    --   -0.86  38.00   0.00  176
  8  ω    -11.00  73.00   0.50    0.35    --   62.37 -41.00 161.00  168
  9  ω    -10.00  86.00   0.50    0.35    --   62.37 -77.00  90.00  192
 10  ω    -10.00  79.00   0.50    0.35    --   62.37 -57.00  30.00  178
 11  ω    -74.00  14.00   0.50    0.09    --   -0.86 -41.00 161.00  176
 12  ω   -137.00 -50.00   0.50    0.35    --  -64.09 -41.00 161.00  174
;
_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      -0.0507850000
_diffrn_orient_matrix_UB_12      -0.0235362000
_diffrn_orient_matrix_UB_13      -0.0391077000
_diffrn_orient_matrix_UB_21      0.0654715000
_diffrn_orient_matrix_UB_22      -0.0377622000
_diffrn_orient_matrix_UB_23      -0.0133331000
_diffrn_orient_matrix_UB_31      -0.0176078000
_diffrn_orient_matrix_UB_32      -0.0724488000
_diffrn_orient_matrix_UB_33      0.0195947000
_diffrn_oxdiff_digest_frames     
;
01979bc5581ed41bff84ce337958c2480802038befd
;
_diffrn_oxdiff_digest_hkl        
;
01ebf3a4653a445a6f325a4c166ce078b2800a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6203
_reflns_number_total             6586
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     52.86
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6586
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.056
_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)+(0.0425P)²+34.2813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0857
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H6a-H7b
 2.2 with sigma of 0.02
 H6a-H7b = H7a-H6b
 2.2 with sigma of 0.02
3.a Free rotating group:
 O6(H6a,H6b), O7(H7a,H7b), O5(H5a)
3.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C4(H4), C3(H3), C9(H9), C5(H5), C6(H6), C39(H39), C10(H10),
 C21(H21), C11(H11), C25(H25), C31(H31), C23(H23), C12(H12), C30(H30), C41(H41),
  C16(H16), C40(H40), C28(H28), C37(H37), C18(H18), C43(H43), C27(H27),
 C17(H17), C29(H29), C22(H22), C24(H24), C36(H36), C42(H42), C33(H33), C35(H35),
  C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.62243(2) 0.15631(2) 0.33322(2) 0.01750(8) Uani 1 1 d . . . . .
Fe2 Fe 0.750000 0.250000 0.500000 0.02317(16) Uani 1 2 d S T P . .
Fe1 Fe 0.80686(3) 0.38230(3) 0.25715(2) 0.01777(11) Uani 1 1 d . . . . .
P1 P 0.63535(5) 0.66451(5) 0.43339(3) 0.02060(18) Uani 1 1 d . . . . .
O11 O 0.63713(17) 0.11382(17) 0.40632(8) 0.0345(6) Uani 1 1 d . . . . .
O8 O 0.38962(13) 0.16031(13) 0.24282(7) 0.0178(4) Uani 1 1 d . . . . .
O2 O 0.91510(13) 0.51884(14) 0.18272(7) 0.0189(4) Uani 1 1 d . . . . .
O3 O 0.73287(14) 0.23615(14) 0.34202(7) 0.0217(5) Uani 1 1 d . . . . .
O9 O 0.48674(13) 0.17135(14) 0.30676(7) 0.0194(5) Uani 1 1 d . . . . .
O1 O 0.78011(14) 0.55139(14) 0.16981(7) 0.0225(5) Uani 1 1 d . . . . .
O4 O 0.62382(13) 0.31277(15) 0.30861(7) 0.0234(5) Uani 1 1 d . . . . .
O10 O 0.58741(16) 0.24207(18) 0.39341(8) 0.0341(6) Uani 1 1 d . . . . .
O6 O 0.6207(3) 0.4207(3) 0.40597(14) 0.0759(11) Uani 1 1 d . . . . .
H6A H 0.588050 0.441953 0.381933 0.114 Uiso 1 1 d DG . . . .
H6B H 0.609603 0.366590 0.404568 0.114 Uiso 1 1 d DG . . . .
O7 O 0.4716(4) 0.3771(4) 0.3504(2) 0.1185(18) Uani 1 1 d . . . . .
H7A H 0.497905 0.328588 0.354390 0.178 Uiso 1 1 d DG . . . .
H7B H 0.483946 0.402746 0.326809 0.178 Uiso 1 1 d DG . . . .
C19 C 0.6760(2) 0.1458(3) 0.50505(12) 0.0342(9) Uani 1 1 d . . . . .
H19 H 0.690316 0.088311 0.500659 0.041 Uiso 1 1 calc R . . . .
C13 C 0.46442(18) 0.16539(17) 0.26420(10) 0.0143(6) Uani 1 1 d . . . . .
C4 C 0.8824(2) 0.4454(2) 0.31013(10) 0.0229(7) Uani 1 1 d . . . . .
H4 H 0.940184 0.460062 0.312415 0.027 Uiso 1 1 calc R . . . .
C3 C 0.8513(2) 0.3685(2) 0.32564(10) 0.0213(7) Uani 1 1 d . . . . .
H3 H 0.884636 0.322702 0.340028 0.026 Uiso 1 1 calc R . . . .
C8 C 0.8194(2) 0.4100(2) 0.19261(10) 0.0199(6) Uani 1 1 d . . . . .
C7 C 0.83846(19) 0.4972(2) 0.18096(9) 0.0185(6) Uani 1 1 d . . . . .
C9 C 0.8815(2) 0.3482(2) 0.21236(11) 0.0232(7) Uani 1 1 d . . . . .
H9 H 0.941134 0.354523 0.216855 0.028 Uiso 1 1 calc R . . . .
C2 C 0.7608(2) 0.3725(2) 0.31567(10) 0.0186(6) Uani 1 1 d . . . . .
C5 C 0.8122(2) 0.4963(2) 0.29072(10) 0.0232(7) Uani 1 1 d . . . . .
H5 H 0.814929 0.550992 0.277665 0.028 Uiso 1 1 calc R . . . .
C1 C 0.7018(2) 0.3045(2) 0.32211(10) 0.0194(6) Uani 1 1 d . . . . .
C14 C 0.6179(2) 0.1844(2) 0.42051(11) 0.0278(8) Uani 1 1 d . . . . .
C6 C 0.7371(2) 0.4523(2) 0.29397(10) 0.0209(6) Uani 1 1 d . . . . .
H6 H 0.680990 0.472142 0.283586 0.025 Uiso 1 1 calc R . . . .
C26 C 0.60773(19) 0.7729(2) 0.44145(10) 0.0228(7) Uani 1 1 d . . . . .
C39 C 0.7106(2) 0.5782(2) 0.51257(11) 0.0240(7) Uani 1 1 d . . . . .
H39 H 0.762462 0.584546 0.502404 0.029 Uiso 1 1 calc R . . . .
C20 C 0.7368(2) 0.6529(2) 0.41803(10) 0.0239(7) Uani 1 1 d . . . . .
C15 C 0.6347(2) 0.2025(2) 0.47052(11) 0.0276(8) Uani 1 1 d . . . . .
C10 C 0.8375(2) 0.2756(2) 0.22396(11) 0.0287(8) Uani 1 1 d . . . . .
H10 H 0.862805 0.224980 0.237598 0.034 Uiso 1 1 calc R . . . .
C21 C 0.7664(2) 0.5703(2) 0.41423(11) 0.0276(8) Uani 1 1 d . . . . .
H21 H 0.735000 0.522962 0.421471 0.033 Uiso 1 1 calc R . . . .
C38 C 0.6359(2) 0.6074(2) 0.48568(10) 0.0222(7) Uani 1 1 d . . . . .
C11 C 0.7493(2) 0.2919(2) 0.21165(11) 0.0293(8) Uani 1 1 d . . . . .
H11 H 0.705681 0.253929 0.215738 0.035 Uiso 1 1 calc R . . . .
C25 C 0.7822(2) 0.7222(3) 0.40731(11) 0.0291(8) Uani 1 1 d . . . . .
H25 H 0.761923 0.778308 0.409856 0.035 Uiso 1 1 calc R . . . .
C31 C 0.5896(2) 0.8005(2) 0.48295(11) 0.0268(7) Uani 1 1 d . . . . .
H31 H 0.597619 0.763301 0.508480 0.032 Uiso 1 1 calc R . . . .
C23 C 0.8873(2) 0.6270(3) 0.38910(11) 0.0358(9) Uani 1 1 d . . . . .
H23 H 0.938993 0.618202 0.379148 0.043 Uiso 1 1 calc R . . . .
C32 C 0.5552(2) 0.6294(2) 0.38644(11) 0.0279(7) Uani 1 1 d . . . . .
C12 C 0.7372(2) 0.3743(2) 0.19224(10) 0.0253(7) Uani 1 1 d . . . . .
H12 H 0.684406 0.401045 0.181031 0.030 Uiso 1 1 calc R . . . .
C30 C 0.5603(2) 0.8817(3) 0.48668(12) 0.0325(8) Uani 1 1 d . . . . .
H30 H 0.546410 0.900008 0.514594 0.039 Uiso 1 1 calc R . . . .
C41 C 0.6355(2) 0.5337(2) 0.57020(11) 0.0292(8) Uani 1 1 d . . . . .
H41 H 0.635814 0.509508 0.599365 0.035 Uiso 1 1 calc R . . . .
C16 C 0.6256(2) 0.2822(3) 0.49160(13) 0.0363(9) Uani 1 1 d . . . . .
H16 H 0.600094 0.331832 0.476902 0.044 Uiso 1 1 calc R . . . .
C40 C 0.7098(2) 0.5398(2) 0.55427(12) 0.0288(8) Uani 1 1 d . . . . .
H40 H 0.760679 0.517519 0.571922 0.035 Uiso 1 1 calc R . . . .
C28 C 0.5686(2) 0.9100(2) 0.40840(12) 0.0285(8) Uani 1 1 d . . . . .
H28 H 0.562200 0.947910 0.383219 0.034 Uiso 1 1 calc R . . . .
C37 C 0.4724(2) 0.6546(2) 0.38401(13) 0.0277(8) Uani 1 1 d . . . . .
H37 H 0.458626 0.689663 0.407374 0.033 Uiso 1 1 calc R . . . .
C18 C 0.6919(2) 0.1903(3) 0.54696(12) 0.0373(9) Uani 1 1 d . . . . .
H18 H 0.718239 0.167371 0.575683 0.045 Uiso 1 1 calc R . . . .
C43 C 0.5608(2) 0.5986(3) 0.50155(13) 0.0387(9) Uani 1 1 d . . . . .
H43 H 0.509039 0.617334 0.483233 0.046 Uiso 1 1 calc R . . . .
C27 C 0.5955(2) 0.8281(2) 0.40395(11) 0.0264(7) Uani 1 1 d . . . . .
H27 H 0.605888 0.808899 0.375408 0.032 Uiso 1 1 calc R . . . .
C17 C 0.6624(2) 0.2733(3) 0.53921(12) 0.0392(10) Uani 1 1 d . . . . .
H17 H 0.666027 0.316662 0.561642 0.047 Uiso 1 1 calc R . . . .
C29 C 0.5507(2) 0.9372(2) 0.44968(12) 0.0320(8) Uani 1 1 d . . . . .
H29 H 0.531953 0.993760 0.452683 0.038 Uiso 1 1 calc R . . . .
C22 C 0.8423(2) 0.5580(3) 0.39978(11) 0.0333(9) Uani 1 1 d . . . . .
H22 H 0.863055 0.502093 0.397259 0.040 Uiso 1 1 calc R . . . .
C24 C 0.8581(2) 0.7085(3) 0.39271(12) 0.0366(9) Uani 1 1 d . . . . .
H24 H 0.889754 0.755491 0.385253 0.044 Uiso 1 1 calc R . . . .
C36 C 0.4090(2) 0.6294(3) 0.34790(13) 0.0337(8) Uani 1 1 d . . . . .
H36 H 0.351930 0.644823 0.347395 0.040 Uiso 1 1 calc R . . . .
C42 C 0.5613(2) 0.5625(3) 0.54408(13) 0.0391(9) Uani 1 1 d . . . . .
H42 H 0.510117 0.557744 0.555046 0.047 Uiso 1 1 calc R . . . .
C33 C 0.5760(3) 0.5873(3) 0.34971(14) 0.0444(10) Uani 1 1 d . . . . .
H33 H 0.633266 0.574382 0.349178 0.053 Uiso 1 1 calc R . . . .
C35 C 0.4286(3) 0.5833(3) 0.31382(14) 0.0467(11) Uani 1 1 d . . . . .
H35 H 0.385095 0.563936 0.289781 0.056 Uiso 1 1 calc R . . . .
C34 C 0.5117(3) 0.5639(3) 0.31347(16) 0.0548(12) Uani 1 1 d . . . . .
H34 H 0.525351 0.534150 0.288201 0.066 Uiso 1 1 calc R . . . .
O5 O 0.500000 0.3960(3) 0.250000 0.097(3) Uani 1 2 d S T P . .
H5A H 0.544796 0.369875 0.264605 0.146 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O11 2.251(2) . ?
In1 O8 2.242(2) 2_655 ?
In1 O2 2.273(2) 4_645 ?
In1 O3 2.154(2) . ?
In1 O9 2.189(2) . ?
In1 O1 2.295(2) 4_645 ?
In1 O4 2.572(2) . ?
In1 O10 2.404(3) . ?
In1 C7 2.638(3) 4_645 ?
In1 C14 2.660(3) . ?
Fe2 C19 2.052(4) . ?
Fe2 C19 2.052(4) 7_656 ?
Fe2 C15 2.037(3) . ?
Fe2 C15 2.037(3) 7_656 ?
Fe2 C16 2.037(4) . ?
Fe2 C16 2.037(4) 7_656 ?
Fe2 C18 2.063(4) 7_656 ?
Fe2 C18 2.063(4) . ?
Fe2 C17 2.041(3) . ?
Fe2 C17 2.041(3) 7_656 ?
Fe1 C4 2.053(3) . ?
Fe1 C3 2.041(3) . ?
Fe1 C8 2.026(3) . ?
Fe1 C9 2.043(3) . ?
Fe1 C2 2.037(3) . ?
Fe1 C5 2.050(3) . ?
Fe1 C6 2.045(3) . ?
Fe1 C10 2.060(3) . ?
Fe1 C11 2.058(3) . ?
Fe1 C12 2.043(3) . ?
P1 C26 1.793(4) . ?
P1 C20 1.796(3) . ?
P1 C38 1.801(3) . ?
P1 C32 1.796(3) . ?
O11 C14 1.251(5) . ?
O8 C13 1.251(4) . ?
O2 C7 1.274(4) . ?
O3 C1 1.282(4) . ?
O9 C13 1.254(4) . ?
O1 C7 1.265(4) . ?
O4 C1 1.250(4) . ?
O10 C14 1.250(4) . ?
O6 H6A 0.8685 . ?
O6 H6B 0.8703 . ?
O7 H7A 0.8701 . ?
O7 H7B 0.8699 . ?
C19 H19 0.9500 . ?
C19 C15 1.425(5) . ?
C19 C18 1.413(5) . ?
C13 C13 1.557(6) 2_655 ?
C4 H4 0.9500 . ?
C4 C3 1.423(5) . ?
C4 C5 1.415(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.433(4) . ?
C8 C7 1.464(5) . ?
C8 C9 1.438(5) . ?
C8 C12 1.439(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.423(5) . ?
C2 C1 1.471(4) . ?
C2 C6 1.430(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.416(5) . ?
C14 C15 1.492(5) . ?
C6 H6 0.9500 . ?
C26 C31 1.398(4) . ?
C26 C27 1.400(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.388(5) . ?
C39 C40 1.388(5) . ?
C20 C21 1.399(5) . ?
C20 C25 1.387(5) . ?
C15 C16 1.424(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.421(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(5) . ?
C38 C43 1.394(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.418(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.396(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.376(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.379(6) . ?
C23 C24 1.379(6) . ?
C32 C37 1.381(5) . ?
C32 C33 1.380(5) . ?
C12 H12 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.394(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.378(5) . ?
C41 C42 1.371(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.435(5) . ?
C40 H40 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.376(5) . ?
C28 C29 1.389(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.389(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.395(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.391(5) . ?
C27 H27 0.9500 . ?
C17 H17 0.9500 . ?
C29 H29 0.9500 . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.339(6) . ?
C42 H42 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.392(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.378(6) . ?
C34 H34 0.9500 . ?
O5 H5A 0.8700 . ?
O5 H5A 0.87(7) 2_655 ?

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
O11 In1 O2 83.83(8) . 4_645 ?
O11 In1 O1 83.30(9) . 4_645 ?
O11 In1 O4 123.83(8) . . ?
O11 In1 O10 55.70(9) . . ?
O11 In1 C7 83.75(9) . 4_645 ?
O11 In1 C14 27.95(10) . . ?
O8 In1 O11 164.26(9) 2_655 . ?
O8 In1 O2 81.29(7) 2_655 4_645 ?
O8 In1 O1 84.40(8) 2_655 4_645 ?
O8 In1 O4 71.79(7) 2_655 . ?
O8 In1 O10 139.12(8) 2_655 . ?
O8 In1 C7 80.75(8) 2_655 4_645 ?
O8 In1 C14 167.11(10) 2_655 . ?
O2 In1 O1 57.48(7) 4_645 4_645 ?
O2 In1 O4 150.39(7) 4_645 . ?
O2 In1 O10 126.82(8) 4_645 . ?
O2 In1 C7 28.86(8) 4_645 4_645 ?
O2 In1 C14 107.81(9) 4_645 . ?
O3 In1 O11 97.46(9) . . ?
O3 In1 O8 90.59(8) . 2_655 ?
O3 In1 O2 139.56(8) . 4_645 ?
O3 In1 O9 136.50(8) . . ?
O3 In1 O1 82.41(8) . 4_645 ?
O3 In1 O4 54.69(8) . . ?
O3 In1 O10 83.84(8) . . ?
O3 In1 C7 110.80(9) . 4_645 ?
O3 In1 C14 88.08(9) . . ?
O9 In1 O11 106.72(9) . . ?
O9 In1 O8 75.63(7) . 2_655 ?
O9 In1 O2 79.71(8) . 4_645 ?
O9 In1 O1 135.08(8) . 4_645 ?
O9 In1 O4 81.84(7) . . ?
O9 In1 O10 80.93(8) . . ?
O9 In1 C7 107.39(9) . 4_645 ?
O9 In1 C14 96.65(9) . . ?
O1 In1 O4 129.28(7) 4_645 . ?
O1 In1 O10 134.31(8) 4_645 . ?
O1 In1 C7 28.65(9) 4_645 4_645 ?
O1 In1 C14 108.11(10) 4_645 . ?
O4 In1 C7 147.95(8) . 4_645 ?
O4 In1 C14 97.14(9) . . ?
O10 In1 O4 72.10(8) . . ?
O10 In1 C7 138.83(9) . 4_645 ?
O10 In1 C14 28.00(10) . . ?
C7 In1 C14 111.68(10) 4_645 . ?
C19 Fe2 C19 180.0 7_656 . ?
C19 Fe2 C18 40.15(15) . . ?
C19 Fe2 C18 139.86(15) 7_656 . ?
C19 Fe2 C18 40.15(15) 7_656 7_656 ?
C19 Fe2 C18 139.85(15) . 7_656 ?
C15 Fe2 C19 139.21(15) . 7_656 ?
C15 Fe2 C19 139.21(15) 7_656 . ?
C15 Fe2 C19 40.79(15) 7_656 7_656 ?
C15 Fe2 C19 40.79(15) . . ?
C15 Fe2 C15 180.0 . 7_656 ?
C15 Fe2 C18 111.94(14) 7_656 . ?
C15 Fe2 C18 68.06(14) 7_656 7_656 ?
C15 Fe2 C18 111.94(14) . 7_656 ?
C15 Fe2 C18 68.06(14) . . ?
C15 Fe2 C17 111.32(14) . 7_656 ?
C15 Fe2 C17 111.32(14) 7_656 . ?
C15 Fe2 C17 68.67(14) . . ?
C15 Fe2 C17 68.68(14) 7_656 7_656 ?
C16 Fe2 C19 68.53(17) 7_656 7_656 ?
C16 Fe2 C19 68.53(17) . . ?
C16 Fe2 C19 111.47(17) . 7_656 ?
C16 Fe2 C19 111.47(17) 7_656 . ?
C16 Fe2 C15 139.07(15) . 7_656 ?
C16 Fe2 C15 40.93(15) . . ?
C16 Fe2 C15 139.07(15) 7_656 . ?
C16 Fe2 C15 40.94(15) 7_656 7_656 ?
C16 Fe2 C16 180.0 . 7_656 ?
C16 Fe2 C18 68.09(17) . . ?
C16 Fe2 C18 111.91(17) . 7_656 ?
C16 Fe2 C18 111.91(17) 7_656 . ?
C16 Fe2 C18 68.09(17) 7_656 7_656 ?
C16 Fe2 C17 41.21(15) 7_656 7_656 ?
C16 Fe2 C17 41.21(15) . . ?
C16 Fe2 C17 138.80(15) 7_656 . ?
C16 Fe2 C17 138.79(15) . 7_656 ?
C18 Fe2 C18 180.00(12) . 7_656 ?
C17 Fe2 C19 67.78(17) 7_656 7_656 ?
C17 Fe2 C19 112.22(17) 7_656 . ?
C17 Fe2 C19 67.78(17) . . ?
C17 Fe2 C19 112.22(17) . 7_656 ?
C17 Fe2 C18 140.26(18) 7_656 . ?
C17 Fe2 C18 140.26(18) . 7_656 ?
C17 Fe2 C18 39.74(18) . . ?
C17 Fe2 C18 39.74(18) 7_656 7_656 ?
C17 Fe2 C17 180.0 . 7_656 ?
C4 Fe1 C10 127.11(15) . . ?
C4 Fe1 C11 164.88(15) . . ?
C3 Fe1 C4 40.69(13) . . ?
C3 Fe1 C9 119.54(13) . . ?
C3 Fe1 C5 68.30(13) . . ?
C3 Fe1 C6 68.87(13) . . ?
C3 Fe1 C10 109.00(14) . . ?
C3 Fe1 C11 127.69(14) . . ?
C3 Fe1 C12 164.28(13) . . ?
C8 Fe1 C4 118.24(13) . . ?
C8 Fe1 C3 153.55(13) . . ?
C8 Fe1 C9 41.38(13) . . ?
C8 Fe1 C2 162.89(13) . . ?
C8 Fe1 C5 105.94(13) . . ?
C8 Fe1 C6 124.45(13) . . ?
C8 Fe1 C10 68.81(13) . . ?
C8 Fe1 C11 68.76(13) . . ?
C8 Fe1 C12 41.43(13) . . ?
C9 Fe1 C4 107.18(13) . . ?
C9 Fe1 C5 125.33(13) . . ?
C9 Fe1 C6 162.46(13) . . ?
C9 Fe1 C10 40.60(13) . . ?
C9 Fe1 C11 68.46(14) . . ?
C9 Fe1 C12 69.33(13) . . ?
C2 Fe1 C4 68.71(12) . . ?
C2 Fe1 C3 41.16(12) . . ?
C2 Fe1 C9 154.92(13) . . ?
C2 Fe1 C5 68.49(12) . . ?
C2 Fe1 C6 41.01(13) . . ?
C2 Fe1 C10 120.99(13) . . ?
C2 Fe1 C11 108.71(13) . . ?
C2 Fe1 C12 125.74(13) . . ?
C5 Fe1 C4 40.34(14) . . ?
C5 Fe1 C10 163.50(14) . . ?
C5 Fe1 C11 153.95(15) . . ?
C6 Fe1 C4 68.32(13) . . ?
C6 Fe1 C5 40.47(13) . . ?
C6 Fe1 C10 155.30(14) . . ?
C6 Fe1 C11 120.21(14) . . ?
C11 Fe1 C10 40.38(15) . . ?
C12 Fe1 C4 153.17(14) . . ?
C12 Fe1 C5 118.70(14) . . ?
C12 Fe1 C6 106.61(13) . . ?
C12 Fe1 C10 68.43(14) . . ?
C12 Fe1 C11 40.47(15) . . ?
C26 P1 C20 113.26(16) . . ?
C26 P1 C38 108.52(15) . . ?
C26 P1 C32 103.76(16) . . ?
C20 P1 C38 108.84(15) . . ?
C20 P1 C32 108.76(15) . . ?
C32 P1 C38 113.74(16) . . ?
C14 O11 In1 94.6(2) . . ?
C13 O8 In1 113.55(18) . 2_655 ?
C7 O2 In1 91.70(18) . 4_655 ?
C1 O3 In1 101.24(19) . . ?
C13 O9 In1 115.04(18) . . ?
C7 O1 In1 90.89(19) . 4_655 ?
C1 O4 In1 82.70(19) . . ?
C14 O10 In1 87.5(2) . . ?
H6A O6 H6B 104.6 . . ?
H7A O7 H7B 109.5 . . ?
Fe2 C19 H19 126.2 . . ?
C15 C19 Fe2 69.0(2) . . ?
C15 C19 H19 126.0 . . ?
C18 C19 Fe2 70.3(2) . . ?
C18 C19 H19 126.0 . . ?
C18 C19 C15 107.9(4) . . ?
O8 C13 O9 125.2(3) . . ?
O8 C13 C13 117.6(3) . 2_655 ?
O9 C13 C13 117.3(3) . 2_655 ?
Fe1 C4 H4 126.7 . . ?
C3 C4 Fe1 69.21(18) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Fe1 69.72(18) . . ?
C5 C4 H4 126.0 . . ?
C5 C4 C3 108.0(3) . . ?
Fe1 C3 H3 126.1 . . ?
C4 C3 Fe1 70.10(18) . . ?
C4 C3 H3 126.1 . . ?
C4 C3 C2 107.8(3) . . ?
C2 C3 Fe1 69.28(17) . . ?
C2 C3 H3 126.1 . . ?
C7 C8 Fe1 119.6(2) . . ?
C9 C8 Fe1 69.93(17) . . ?
C9 C8 C7 124.8(3) . . ?
C9 C8 C12 107.7(3) . . ?
C12 C8 Fe1 69.91(17) . . ?
C12 C8 C7 127.0(3) . . ?
O2 C7 In1 59.44(16) . 4_655 ?
O2 C7 C8 119.3(3) . . ?
O1 C7 In1 60.45(17) . 4_655 ?
O1 C7 O2 119.8(3) . . ?
O1 C7 C8 121.0(3) . . ?
C8 C7 In1 175.6(2) . 4_655 ?
Fe1 C9 H9 126.3 . . ?
C8 C9 Fe1 68.69(17) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 Fe1 70.36(19) . . ?
C10 C9 C8 107.6(3) . . ?
C10 C9 H9 126.2 . . ?
C3 C2 Fe1 69.56(17) . . ?
C3 C2 C1 126.9(3) . . ?
C1 C2 Fe1 121.6(2) . . ?
C6 C2 Fe1 69.81(17) . . ?
C6 C2 C3 107.6(3) . . ?
C6 C2 C1 125.2(3) . . ?
Fe1 C5 H5 126.4 . . ?
C4 C5 Fe1 69.94(18) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 C6 108.7(3) . . ?
C6 C5 Fe1 69.60(18) . . ?
C6 C5 H5 125.6 . . ?
O3 C1 C2 117.9(3) . . ?
O4 C1 O3 120.9(3) . . ?
O4 C1 C2 121.2(3) . . ?
O11 C14 In1 57.50(17) . . ?
O11 C14 C15 120.1(3) . . ?
O10 C14 In1 64.53(18) . . ?
O10 C14 O11 121.2(3) . . ?
O10 C14 C15 118.7(3) . . ?
C15 C14 In1 168.1(2) . . ?
Fe1 C6 H6 126.4 . . ?
C2 C6 Fe1 69.18(17) . . ?
C2 C6 H6 126.1 . . ?
C5 C6 Fe1 69.93(18) . . ?
C5 C6 C2 107.8(3) . . ?
C5 C6 H6 126.1 . . ?
C31 C26 P1 121.1(3) . . ?
C31 C26 C27 119.8(3) . . ?
C27 C26 P1 118.8(3) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C21 C20 P1 117.3(3) . . ?
C25 C20 P1 122.0(3) . . ?
C25 C20 C21 120.6(3) . . ?
C19 C15 Fe2 70.2(2) . . ?
C19 C15 C14 124.8(3) . . ?
C14 C15 Fe2 118.1(2) . . ?
C16 C15 Fe2 69.5(2) . . ?
C16 C15 C19 107.8(3) . . ?
C16 C15 C14 126.6(3) . . ?
Fe1 C10 H10 127.0 . . ?
C9 C10 Fe1 69.04(18) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 Fe1 69.72(19) . . ?
C11 C10 C9 108.4(3) . . ?
C11 C10 H10 125.8 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C39 C38 P1 121.5(2) . . ?
C39 C38 C43 119.0(3) . . ?
C43 C38 P1 119.3(3) . . ?
Fe1 C11 H11 126.8 . . ?
C10 C11 Fe1 69.90(19) . . ?
C10 C11 H11 125.7 . . ?
C12 C11 Fe1 69.20(19) . . ?
C12 C11 C10 108.7(3) . . ?
C12 C11 H11 125.7 . . ?
C20 C25 H25 120.4 . . ?
C20 C25 C24 119.1(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C31 H31 120.1 . . ?
C30 C31 C26 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C37 C32 P1 119.5(3) . . ?
C33 C32 P1 121.2(3) . . ?
C33 C32 C37 118.8(3) . . ?
Fe1 C12 H12 126.4 . . ?
C8 C12 Fe1 68.66(17) . . ?
C8 C12 H12 126.2 . . ?
C11 C12 Fe1 70.33(19) . . ?
C11 C12 C8 107.6(3) . . ?
C11 C12 H12 126.2 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.3(3) . . ?
C29 C30 H30 119.9 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C42 C41 C40 120.2(3) . . ?
Fe2 C16 H16 126.0 . . ?
C15 C16 Fe2 69.5(2) . . ?
C15 C16 H16 126.4 . . ?
C15 C16 C17 107.1(4) . . ?
C17 C16 Fe2 69.6(2) . . ?
C17 C16 H16 126.4 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C32 C37 H37 119.5 . . ?
C32 C37 C36 120.9(4) . . ?
C36 C37 H37 119.5 . . ?
Fe2 C18 H18 127.2 . . ?
C19 C18 Fe2 69.5(2) . . ?
C19 C18 H18 125.6 . . ?
C17 C18 Fe2 69.3(2) . . ?
C17 C18 C19 108.8(3) . . ?
C17 C18 H18 125.6 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.3(3) . . ?
C42 C43 H43 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
Fe2 C17 H17 125.5 . . ?
C16 C17 Fe2 69.24(19) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 Fe2 71.0(2) . . ?
C18 C17 C16 108.4(3) . . ?
C18 C17 H17 125.8 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.0 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C41 C42 C43 120.1(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(4) . . ?
C34 C33 H33 120.5 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.3(4) . . ?
C34 C35 H35 119.9 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
H5A O5 H5A 123.6 . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6B O10 0.87 2.01 2.874(5) 172.8 . yes
O5 H5A O4 0.87 1.87 2.718(3) 164.3 . yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.657
_oxdiff_exptl_absorpt_empirical_full_min 0.758

# start Validation Reply Form
_vrf_RADNW01_In-MOF-1            
;
PROBLEM: The radiation wavelength lies outside the expected range
RESPONSE: The radiation wavelength of GaK\a is 1.3405 \~A?.
;
# end Validation Reply Form
