#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:23:16 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303751 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719657.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7719657
loop_
_publ_author_name
'Burke, Kirralee J.'
'Duffin, Rebekah N.'
'Andrews, Philip C.'
_publ_section_title
;
 Homoleptic gallium(III) and indium(III) tris(flavonolate)
 complexes: influence of the metal ion on antibacterial activity and
 mammalian cell viability.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16201
_journal_page_last               16218
_journal_paper_doi               10.1039/d5dt02012c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C57 H54 In N3 O9, 2(C H2 Cl2), H2 O'
_chemical_formula_sum            'C59 H60 Cl4 In N3 O10'
_chemical_formula_weight         1227.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-03 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.9830(10)
_cell_angle_beta                 114.0430(10)
_cell_angle_gamma                119.0670(10)
_cell_formula_units_Z            2
_cell_length_a                   14.9079(2)
_cell_length_b                   15.0015(2)
_cell_length_c                   16.0866(2)
_cell_measurement_reflns_used    40208
_cell_measurement_temperature    128.00(10)
_cell_measurement_theta_max      78.0760
_cell_measurement_theta_min      3.5190
_cell_volume                     2765.47(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      128.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  19.00   0.50    1.00    --  -50.44  99.00 -95.00  196
  2  ω    -79.00  19.00   0.50    1.00    --  -50.44  99.00 -95.00  196
  3  ω    -80.00 -20.00   0.50    4.00    --  -90.00  99.00 -95.00  120
  4  ω     42.00 106.00   0.50    4.00    --  111.50 -99.00 157.00  128
  5  ω     42.00 106.00   0.50    4.00    --  111.50 -99.00 157.00  128
  6  ω    107.00 178.00   0.50    4.00    --  111.50  99.00 -95.00  142
  7  ω    -99.00 -44.00   0.50    1.00    --  -50.44   0.00 -30.00  110
  8  ω   -122.00 -45.00   0.50    1.00    --  -50.44 -37.00-150.00  154
  9  ω    -56.00  21.00   0.50    1.00    --  -50.44  37.00-180.00  154
 10  ω   -119.00 -73.00   0.50    1.00    --  -50.44-125.00 -30.00   92
 11  ω    -99.00 -44.00   0.50    1.00    --  -50.44   0.00 120.00  110
 12  ω   -122.00 -45.00   0.50    1.00    --  -50.44 -37.00-150.00  154
 13  ω    -20.00  62.00   0.50    1.00    --   50.44 -57.00 -60.00  164
 14  ω     34.00  93.00   0.50    1.00    --   50.44-125.00  90.00  118
 15  ω     -1.00  80.00   0.50    1.00    --   50.44 -99.00 157.00  162
 16  ω    -68.00 -17.00   0.50    4.00    --  -90.00  30.00 120.00  102
 17  ω   -160.00 -86.00   0.50    4.00    --  -90.00 -99.00 157.00  148
 18  ω     63.00 118.00   0.50    4.00    --  111.50   0.00 120.00  110
 19  ω     40.00  66.00   0.50    4.00    --  111.50 -30.00-180.00   52
 20  ω     40.00  66.00   0.50    4.00    --  111.50 -30.00 -60.00   52
 21  ω     41.00 131.00   0.50    4.00    --  111.50 -77.00-150.00  180
 22  ω     40.00  66.00   0.50    4.00    --  111.50 -30.00 -30.00   52
 23  ω     41.00 131.00   0.50    4.00    --  111.50 -77.00-150.00  180
 24  ω     40.00  66.00   0.50    4.00    --  111.50 -30.00 150.00   52
 25  ω     41.00  76.00   0.50    4.00    --  111.50 -45.00   0.00   70
 26  ω     40.00  66.00   0.50    4.00    --  111.50 -30.00 120.00   52
 27  ω     40.00 116.00   0.50    4.00    --  111.50 -15.00-150.00  152
 28  ω     42.00 106.00   0.50    4.00    --  111.50 -99.00 -36.66  128
 29  ω     41.00 106.00   0.50    4.00    --  111.50 -94.00-150.00  130
 30  ω     42.00 105.00   0.50    4.00    --  111.50 -94.00  90.00  126
 31  ω     41.00  66.00   0.50    4.00    --  111.50 -45.00 120.00   50
 32  ω     47.00  76.00   0.50    4.00    --  111.50 -45.00-150.00   58
 33  ω    104.00 130.00   0.50    4.00    --  111.50  45.00-120.00   52
 34  ω    138.00 164.00   0.50    4.00    --  111.50  45.00-120.00   52
 35  ω     43.00  68.00   0.50    4.00    --  111.50 -45.00-120.00   50
 36  ω     70.00 105.00   0.50    4.00    --  111.50 -94.00-120.00   70
 37  ω     59.00  85.00   0.50    4.00    --  111.50-125.00 120.00   52
 38  ω     43.00  81.00   0.50    4.00    --  111.50-125.00  60.00   76
 39  ω     71.00 109.00   0.50    4.00    --  111.50-125.00-120.00   76
 40  ω     59.00 102.00   0.50    4.00    --  111.50 -94.00  60.00   86
 41  ω     41.00  74.00   0.50    4.00    --  111.50 -45.00 150.00   66
 42  ω     46.00  73.00   0.50    4.00    --  111.50 -45.00 -60.00   54
 43  ω     74.00 114.00   0.50    4.00    --  111.50   0.00  60.00   80
 44  ω     40.00  65.00   0.50    4.00    --  111.50 -30.00-150.00   50
 45  ω     68.00 104.00   0.50    4.00    --  111.50 -94.00 120.00   72
 46  ω     50.00 100.00   0.50    4.00    --  111.50 -94.00 -30.00  100
 47  ω     41.00  75.00   0.50    4.00    --  111.50 -45.00  60.00   68
 48  ω    115.00 161.00   0.50    4.00    --  111.50  15.00  90.00   92
 49  ω     52.00 106.00   0.50    4.00    --  111.50 -94.00-180.00  108
 50  ω     71.00 106.00   0.50    4.00    --  111.50 -94.00  30.00   70
 51  ω     63.00  89.00   0.50    4.00    --  111.50 -61.00-120.00   52
 52  ω     98.00 124.00   0.50    4.00    --  111.50 -61.00-120.00   52
 53  ω     42.00  69.00   0.50    4.00    --  111.50 -45.00  90.00   54
 54  ω    105.00 157.00   0.50    4.00    --  111.50 125.00 150.00  104
 55  ω     61.00 106.00   0.50    4.00    --  111.50 -94.00   0.00   90
 56  ω     92.00 152.00   0.50    4.00    --  111.50  77.00 -90.00  120
 57  ω    104.00 177.00   0.50    4.00    --  111.50  61.00  90.00  146
 58  ω     64.00 109.00   0.50    4.00    --  111.50   0.00-120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1128024000
_diffrn_orient_matrix_UB_12      -0.0844513000
_diffrn_orient_matrix_UB_13      -0.0883411000
_diffrn_orient_matrix_UB_21      0.0085596000
_diffrn_orient_matrix_UB_22      0.0858827000
_diffrn_orient_matrix_UB_23      -0.0531229000
_diffrn_orient_matrix_UB_31      0.0725914000
_diffrn_orient_matrix_UB_32      -0.0194285000
_diffrn_orient_matrix_UB_33      -0.0350910000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57579
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.248
_diffrn_reflns_theta_min         3.500
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.703
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.299
_refine_diff_density_min         -2.004
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00050(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         11836
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0602
_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)+(0.1066P)²+4.7753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11255
_reflns_number_total             11836
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02012c2.cif
_cod_data_source_block           kb_in4deaf_1_auto
_cod_depositor_comments
'Adding full bibliography for 7719654--7719657.cif.'
_cod_original_cell_volume        2765.46(7)
_cod_database_code               7719657
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'In Cl O N C H'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.599
_shelx_estimated_absorpt_t_min   0.367
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cl15-C60
 1.74 with sigma of 0.02
 C60-Cl16
 1.74 with sigma of 0.02
 Cl14-C59
 1.74 with sigma of 0.02
 C59-Cl13
 1.74 with sigma of 0.02
 Cl13-C59 \\sim Cl14-C59 \\sim Cl16-C60 \\sim Cl15-C60
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl15) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Cl15) = Uanis(C60) = Uanis(Cl16) = Uanis(Cl13) = Uanis(C59) = Uanis(Cl14)
4. Rigid body (RIGU) restrains
 Cl14, C59, Cl16, Cl13, C60, Cl15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C37A(0.5) H37A(0.5) H37B(0.5) C37(0.5) H37C(0.5) H37D(0.5)
 C38A(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C38(0.5) H38D(0.5) H38E(0.5) H38F(0.5)
 Cl15(0.5) C60(0.5) H60A(0.5) H60B(0.5) Cl16(0.5) Cl14(0.5) C59(0.5) H59A(0.5)
 H59B(0.5) Cl13(0.5)
6.a Free rotating group:
 O7(H7A,H7B)
6.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B), C56(H56A,H56B), C54(H54A,H54B), C36(H36A,
 H36B), C58(H58A,H58B), C37A(H37A,H37B), C37(H37C,H37D), C60(H60A,H60B),
 C59(H59A,H59B)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C26(H26), C7(H7), C5(H5), C34(H34), C23(H23), C53(H53), C15(H15),
 C6(H6), C4(H4), C14(H14), C12(H12), C52(H52), C45(H45), C42(H42), C33(H33),
 C25(H25), C50(H50), C24(H24), C43(H43), C49(H49), C44(H44), C31(H31), C30(H30)
6.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C57(H57A,H57B,
 H57C), C35(H35A,H35B,H35C), C38A(H38A,H38B,H38C), C38(H38D,H38E,H38F)
;
_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 1.666
_oxdiff_exptl_absorpt_empirical_full_min 0.513
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.44702(2) 0.73180(2) 0.66777(2) 0.03055(10) Uani 1 1 d . . . . .
Cl1 Cl 0.59198(15) 0.92356(11) 0.98875(10) 0.0702(4) Uani 1 1 d . . . . .
Cl2 Cl 0.73087(13) 0.82924(14) 1.04063(9) 0.0740(4) Uani 1 1 d . . . . .
O8 O 0.7021(2) 0.5993(2) 0.6327(2) 0.0369(5) Uani 1 1 d . . . . .
O3 O 0.2753(2) 0.5934(2) 0.59257(18) 0.0345(5) Uani 1 1 d . . . . .
O1 O 0.5058(2) 0.6903(2) 0.58351(18) 0.0346(5) Uani 1 1 d . . . . .
O2 O 0.5705(2) 0.6940(2) 0.76625(18) 0.0358(5) Uani 1 1 d . . . . .
O6 O 0.5833(2) 0.8951(2) 0.75919(19) 0.0373(6) Uani 1 1 d . . . . .
O4 O 0.3791(2) 0.7110(2) 0.76924(18) 0.0361(5) Uani 1 1 d . . . . .
O5 O 0.4018(2) 0.8271(2) 0.58725(19) 0.0353(5) Uani 1 1 d . . . . .
O10 O 0.5338(2) 1.1109(2) 0.6326(2) 0.0397(6) Uani 1 1 d . . . . .
O9 O 0.0525(2) 0.4487(2) 0.6623(2) 0.0399(6) Uani 1 1 d . . . . .
N1 N 0.5442(3) 0.6040(3) 0.2045(3) 0.0442(8) Uani 1 1 d . . . . .
C10 C 0.6029(3) 0.6204(3) 0.4859(3) 0.0338(7) Uani 1 1 d . . . . .
N3 N 0.0906(3) 0.9299(3) 0.2312(3) 0.0506(9) Uani 1 1 d . . . . .
C11 C 0.5253(4) 0.6439(3) 0.4221(3) 0.0380(8) Uani 1 1 d . . . . .
H11 H 0.485120 0.664659 0.442609 0.046 Uiso 1 1 calc R U . . .
C39 C 0.4726(3) 0.9300(3) 0.6288(3) 0.0334(7) Uani 1 1 d . . . . .
C1 C 0.5804(3) 0.6619(3) 0.6277(3) 0.0321(7) Uani 1 1 d . . . . .
C9 C 0.6258(3) 0.6285(3) 0.5836(3) 0.0331(7) Uani 1 1 d . . . . .
C40 C 0.5686(3) 0.9636(3) 0.7209(3) 0.0345(7) Uani 1 1 d . . . . .
C2 C 0.6136(3) 0.6655(3) 0.7254(3) 0.0325(7) Uani 1 1 d . . . . .
C28 C 0.1057(3) 0.4753(3) 0.6070(3) 0.0349(7) Uani 1 1 d . . . . .
C29 C 0.0323(3) 0.4006(3) 0.5140(3) 0.0377(8) Uani 1 1 d . . . . .
C8 C 0.7375(3) 0.6038(3) 0.7255(3) 0.0367(8) Uani 1 1 d . . . . .
C27 C 0.1064(4) 0.5064(3) 0.7525(3) 0.0381(8) Uani 1 1 d . . . . .
C22 C 0.2181(4) 0.5967(3) 0.7930(3) 0.0372(8) Uani 1 1 d . . . . .
C48 C 0.3641(3) 0.9861(3) 0.4955(3) 0.0379(8) Uani 1 1 d . . . . .
C21 C 0.2767(3) 0.6289(3) 0.7364(3) 0.0337(7) Uani 1 1 d . . . . .
C46 C 0.6256(4) 1.1454(3) 0.7204(3) 0.0393(8) Uani 1 1 d . . . . .
C3 C 0.6983(3) 0.6385(3) 0.7761(3) 0.0358(7) Uani 1 1 d . . . . .
C26 C 0.0440(4) 0.4698(4) 0.8032(3) 0.0453(9) Uani 1 1 d . . . . .
H26 H -0.033504 0.409481 0.774114 0.054 Uiso 1 1 calc R U . . .
C7 C 0.8153(4) 0.5722(3) 0.7686(3) 0.0437(9) Uani 1 1 d . . . . .
H7 H 0.839699 0.546369 0.733330 0.052 Uiso 1 1 calc R U . . .
C5 C 0.8207(4) 0.6165(4) 0.9167(3) 0.0467(9) Uani 1 1 d . . . . .
H5 H 0.851320 0.622349 0.982539 0.056 Uiso 1 1 calc R U . . .
C34 C 0.0666(4) 0.4116(3) 0.4440(3) 0.0414(8) Uani 1 1 d . . . . .
H34 H 0.140397 0.470963 0.456730 0.050 Uiso 1 1 calc R U . . .
C41 C 0.6456(3) 1.0752(3) 0.7682(3) 0.0382(8) Uani 1 1 d . . . . .
C23 C 0.2701(4) 0.6512(4) 0.8879(3) 0.0430(9) Uani 1 1 d . . . . .
H23 H 0.346175 0.713611 0.916718 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2185(3) 0.5650(3) 0.6421(3) 0.0335(7) Uani 1 1 d . . . . .
C53 C 0.2764(4) 0.8832(3) 0.4356(3) 0.0411(8) Uani 1 1 d . . . . .
H53 H 0.278799 0.824709 0.455453 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6567(4) 0.5870(3) 0.4510(3) 0.0388(8) Uani 1 1 d . . . . .
H15 H 0.707741 0.568013 0.491851 0.047 Uiso 1 1 calc R U . . .
C47 C 0.4571(3) 1.0053(3) 0.5870(3) 0.0352(7) Uani 1 1 d . . . . .
C6 C 0.8563(4) 0.5796(4) 0.8645(3) 0.0466(9) Uani 1 1 d . . . . .
H6 H 0.909929 0.558860 0.895089 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7411(4) 0.6447(3) 0.8731(3) 0.0422(9) Uani 1 1 d . . . . .
H4 H 0.715138 0.668174 0.908526 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5629(4) 0.6076(3) 0.2957(3) 0.0394(8) Uani 1 1 d . . . . .
C14 C 0.6380(4) 0.5809(3) 0.3596(3) 0.0406(8) Uani 1 1 d . . . . .
H14 H 0.676730 0.558186 0.338939 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5058(4) 0.6377(3) 0.3301(3) 0.0399(8) Uani 1 1 d . . . . .
H12 H 0.452451 0.654237 0.288810 0.048 Uiso 1 1 calc R U . . .
C52 C 0.1873(4) 0.8646(3) 0.3492(3) 0.0439(9) Uani 1 1 d . . . . .
H52 H 0.130117 0.793940 0.310810 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6998(4) 1.2552(3) 0.7601(3) 0.0455(9) Uani 1 1 d . . . . .
H45 H 0.686734 1.302502 0.725983 0.055 Uiso 1 1 calc R U . . .
C51 C 0.1794(4) 0.9486(3) 0.3167(3) 0.0435(9) Uani 1 1 d . . . . .
C42 C 0.7408(4) 1.1162(3) 0.8604(3) 0.0443(9) Uani 1 1 d . . . . .
H42 H 0.755220 1.069437 0.894540 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4657(4) 0.6311(4) 0.1399(3) 0.0485(10) Uani 1 1 d . . . . .
H16A H 0.394576 0.599519 0.147256 0.058 Uiso 1 1 calc R U . . .
H16B H 0.442057 0.599540 0.074263 0.058 Uiso 1 1 calc R U . . .
C33 C -0.0041(4) 0.3384(3) 0.3567(3) 0.0446(9) Uani 1 1 d . . . . .
H33 H 0.022053 0.348182 0.310732 0.053 Uiso 1 1 calc R U . . .
C25 C 0.0988(4) 0.5241(4) 0.8966(3) 0.0486(10) Uani 1 1 d . . . . .
H25 H 0.058914 0.499611 0.932707 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6177(4) 0.5920(4) 0.1725(3) 0.0498(10) Uani 1 1 d . . . . .
H18A H 0.694002 0.616306 0.227840 0.060 Uiso 1 1 calc R U . . .
H18B H 0.631890 0.637370 0.129631 0.060 Uiso 1 1 calc R U . . .
C50 C 0.2697(4) 1.0525(3) 0.3759(3) 0.0459(9) Uani 1 1 d . . . . .
H50 H 0.268941 1.111378 0.355630 0.055 Uiso 1 1 calc R U . . .
C24 C 0.2111(4) 0.6141(4) 0.9390(3) 0.0490(10) Uani 1 1 d . . . . .
H24 H 0.247136 0.650102 1.003500 0.059 Uiso 1 1 calc R U . . .
C43 C 0.8125(4) 1.2236(4) 0.9006(3) 0.0496(10) Uani 1 1 d . . . . .
H43 H 0.876002 1.250974 0.962800 0.059 Uiso 1 1 calc R U . . .
C49 C 0.3581(4) 1.0698(3) 0.4618(3) 0.0428(9) Uani 1 1 d . . . . .
H49 H 0.416946 1.140449 0.499603 0.051 Uiso 1 1 calc R U . . .
C44 C 0.7927(4) 1.2931(3) 0.8506(3) 0.0466(10) Uani 1 1 d . . . . .
H44 H 0.843585 1.367248 0.878956 0.056 Uiso 1 1 calc R U . . .
N2 N -0.1836(4) 0.1772(4) 0.2470(3) 0.0840(19) Uani 1 1 d . . . . .
C31 C -0.1497(4) 0.2411(4) 0.4041(4) 0.0598(13) Uani 1 1 d . . . . .
H31 H -0.224732 0.183498 0.390695 0.072 Uiso 1 1 calc R U . . .
C30 C -0.0786(4) 0.3140(4) 0.4907(3) 0.0512(11) Uani 1 1 d . . . . .
H30 H -0.105468 0.305406 0.536090 0.061 Uiso 1 1 calc R U . . .
C32 C -0.1136(4) 0.2502(4) 0.3347(3) 0.0529(11) Uani 1 1 d . . . . .
C56 C 0.0018(4) 0.8219(4) 0.1697(3) 0.0507(10) Uani 1 1 d . . . . .
H56A H 0.040499 0.783707 0.170269 0.061 Uiso 1 1 calc R U . . .
H56B H -0.036098 0.825479 0.104165 0.061 Uiso 1 1 calc R U . . .
C55 C 0.1301(5) 1.0621(5) 0.1391(4) 0.0659(15) Uani 1 1 d . . . . .
H55A H 0.104400 1.005558 0.087203 0.099 Uiso 1 1 calc R U . . .
H55B H 0.215165 1.100786 0.177558 0.099 Uiso 1 1 calc R U . . .
H55C H 0.107437 1.110821 0.113044 0.099 Uiso 1 1 calc R U . . .
C19 C 0.5625(5) 0.4792(4) 0.1219(4) 0.0558(12) Uani 1 1 d . . . . .
H19A H 0.489543 0.456389 0.064665 0.084 Uiso 1 1 calc R U . . .
H19B H 0.546133 0.433661 0.163504 0.084 Uiso 1 1 calc R U . . .
H19C H 0.616002 0.473950 0.104582 0.084 Uiso 1 1 calc R U . . .
C17 C 0.5188(5) 0.7495(4) 0.1554(4) 0.0615(13) Uani 1 1 d . . . . .
H17A H 0.464279 0.762630 0.106346 0.092 Uiso 1 1 calc R U . . .
H17B H 0.591971 0.782123 0.152086 0.092 Uiso 1 1 calc R U . . .
H17C H 0.534559 0.780279 0.217690 0.092 Uiso 1 1 calc R U . . .
C54 C 0.0732(4) 1.0139(4) 0.2003(4) 0.0582(12) Uani 1 1 d . . . . .
H54A H 0.106292 1.070170 0.256475 0.070 Uiso 1 1 calc R U . . .
H54B H -0.011500 0.984582 0.163958 0.070 Uiso 1 1 calc R U . . .
C36 C -0.1501(5) 0.1906(4) 0.1732(4) 0.0585(12) Uani 1 1 d . . . . .
H36A H -0.108023 0.266785 0.176210 0.070 Uiso 1 1 calc R U . . .
H36B H -0.221437 0.153118 0.111073 0.070 Uiso 1 1 calc R U . . .
C57 C -0.0917(5) 0.7593(5) 0.1987(4) 0.0633(13) Uani 1 1 d . . . . .
H57A H -0.149271 0.688893 0.153913 0.095 Uiso 1 1 calc R U . . .
H57B H -0.130398 0.796617 0.198604 0.095 Uiso 1 1 calc R U . . .
H57C H -0.055542 0.751988 0.262290 0.095 Uiso 1 1 calc R U . . .
C58 C 0.6196(5) 0.8342(4) 0.9491(3) 0.0572(12) Uani 1 1 d . . . . .
H58A H 0.547355 0.762612 0.920926 0.069 Uiso 1 1 calc R U . . .
H58B H 0.641852 0.855708 0.899230 0.069 Uiso 1 1 calc R U . . .
C35 C -0.0745(7) 0.1498(5) 0.1805(5) 0.0832(19) Uani 1 1 d . . . . .
H35A H -0.057094 0.158534 0.127551 0.125 Uiso 1 1 calc R U . . .
H35B H -0.115106 0.074545 0.178491 0.125 Uiso 1 1 calc R U . . .
H35C H -0.001495 0.189486 0.240228 0.125 Uiso 1 1 calc R U . . .
O7 O 0.2631(8) 0.6371(6) 0.4067(4) 0.141(3) Uani 1 1 d G . . . .
H7A H 0.242547 0.624899 0.450763 0.211 Uiso 1 1 d G U . . .
H7B H 0.311828 0.705340 0.423456 0.211 Uiso 1 1 d G U . . .
C37A C -0.2697(10) 0.0611(8) 0.2369(7) 0.053(2) Uani 0.5 1 d . . P A 1
H37A H -0.266458 0.012415 0.197597 0.063 Uiso 0.5 1 calc R U P A 1
H37B H -0.253868 0.046391 0.299367 0.063 Uiso 0.5 1 calc R U P A 1
C37 C -0.3112(9) 0.1024(8) 0.2192(7) 0.051(2) Uani 0.5 1 d . . P A 2
H37C H -0.338305 0.136569 0.247719 0.061 Uiso 0.5 1 calc R U P A 2
H37D H -0.360181 0.079095 0.149676 0.061 Uiso 0.5 1 calc R U P A 2
C38A C -0.3855(12) 0.0513(9) 0.1889(10) 0.065(3) Uani 0.5 1 d . . P A 1
H38A H -0.392650 0.078801 0.133242 0.097 Uiso 0.5 1 calc R U P A 1
H38B H -0.390862 0.092157 0.232922 0.097 Uiso 0.5 1 calc R U P A 1
H38C H -0.448592 -0.023294 0.169293 0.097 Uiso 0.5 1 calc R U P A 1
C38 C -0.3150(14) 0.0111(9) 0.2577(11) 0.078(4) Uani 0.5 1 d . . P A 2
H38D H -0.281989 -0.017782 0.232369 0.117 Uiso 0.5 1 calc R U P A 2
H38E H -0.396058 -0.044058 0.239176 0.117 Uiso 0.5 1 calc R U P A 2
H38F H -0.269373 0.035384 0.326846 0.117 Uiso 0.5 1 calc R U P A 2
Cl15 Cl -0.0886(7) 0.8538(6) 0.5777(5) 0.1438(13) Uani 0.5 1 d D U P B 1
C60 C -0.1650(18) 0.8752(19) 0.4736(10) 0.1438(13) Uani 0.5 1 d D . P B 1
H60A H -0.147256 0.948093 0.488292 0.173 Uiso 0.5 1 calc R U P B 1
H60B H -0.249451 0.825910 0.451308 0.173 Uiso 0.5 1 calc R U P B 1
Cl16 Cl -0.1363(7) 0.8597(7) 0.3804(6) 0.1438(13) Uani 0.5 1 d D . P B 1
Cl14 Cl -0.0646(7) 0.8470(6) 0.5424(6) 0.1438(13) Uani 0.5 1 d D . P C 2
C59 C -0.0725(18) 0.8436(19) 0.4322(10) 0.1438(13) Uani 0.5 1 d D . P C 2
H59A H -0.094256 0.772659 0.403319 0.173 Uiso 0.5 1 calc R U P C 2
H59B H 0.005379 0.896090 0.439470 0.173 Uiso 0.5 1 calc R U P C 2
Cl13 Cl -0.1760(7) 0.8716(7) 0.3549(6) 0.1438(13) Uani 0.5 1 d D . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 In1 O2 111.06(10) . . ?
O3 In1 O6 156.54(11) . . ?
O3 In1 O4 76.31(10) . . ?
O1 In1 O3 93.10(10) . . ?
O1 In1 O2 76.74(10) . . ?
O1 In1 O6 108.69(11) . . ?
O1 In1 O4 154.90(11) . . ?
O1 In1 O5 95.50(10) . . ?
O2 In1 O6 83.15(10) . . ?
O4 In1 O2 85.84(10) . . ?
O4 In1 O6 86.63(10) . . ?
O5 In1 O3 93.54(10) . . ?
O5 In1 O2 154.38(11) . . ?
O5 In1 O6 76.23(10) . . ?
O5 In1 O4 107.66(11) . . ?
C8 O8 C9 121.7(3) . . ?
C20 O3 In1 113.8(2) . . ?
C1 O1 In1 114.4(2) . . ?
C2 O2 In1 111.3(2) . . ?
C40 O6 In1 112.0(2) . . ?
C21 O4 In1 112.2(2) . . ?
C39 O5 In1 114.6(2) . . ?
C46 O10 C47 121.3(3) . . ?
C27 O9 C28 121.8(3) . . ?
C13 N1 C16 121.7(4) . . ?
C13 N1 C18 121.6(4) . . ?
C16 N1 C18 115.7(3) . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 C15 116.8(4) . . ?
C15 C10 C9 121.1(4) . . ?
C51 N3 C56 120.8(4) . . ?
C51 N3 C54 122.2(4) . . ?
C54 N3 C56 116.7(4) . . ?
C12 C11 C10 121.5(4) . . ?
O5 C39 C40 117.6(3) . . ?
O5 C39 C47 123.0(4) . . ?
C47 C39 C40 119.4(3) . . ?
O1 C1 C9 123.1(3) . . ?
O1 C1 C2 117.4(3) . . ?
C9 C1 C2 119.5(3) . . ?
O8 C9 C10 112.3(3) . . ?
O8 C9 C1 120.5(3) . . ?
C1 C9 C10 127.2(3) . . ?
O6 C40 C39 119.6(3) . . ?
O6 C40 C41 121.8(4) . . ?
C39 C40 C41 118.5(3) . . ?
O2 C2 C1 120.1(3) . . ?
O2 C2 C3 121.4(3) . . ?
C1 C2 C3 118.4(3) . . ?
O9 C28 C29 111.9(3) . . ?
O9 C28 C20 120.5(3) . . ?
C20 C28 C29 127.6(3) . . ?
C34 C29 C28 122.8(4) . . ?
C34 C29 C30 117.0(4) . . ?
C30 C29 C28 120.2(4) . . ?
O8 C8 C3 121.9(3) . . ?
O8 C8 C7 117.0(4) . . ?
C7 C8 C3 121.1(4) . . ?
O9 C27 C22 121.6(3) . . ?
O9 C27 C26 116.7(4) . . ?
C22 C27 C26 121.7(4) . . ?
C27 C22 C21 118.4(4) . . ?
C27 C22 C23 118.6(4) . . ?
C23 C22 C21 123.0(4) . . ?
C53 C48 C47 121.9(4) . . ?
C49 C48 C53 116.7(4) . . ?
C49 C48 C47 121.4(4) . . ?
O4 C21 C22 121.5(3) . . ?
O4 C21 C20 119.9(3) . . ?
C20 C21 C22 118.6(3) . . ?
O10 C46 C41 121.7(3) . . ?
O10 C46 C45 116.7(4) . . ?
C41 C46 C45 121.6(4) . . ?
C8 C3 C2 117.9(3) . . ?
C8 C3 C4 119.2(4) . . ?
C4 C3 C2 122.9(4) . . ?
C25 C26 C27 117.9(4) . . ?
C6 C7 C8 118.3(4) . . ?
C4 C5 C6 120.2(4) . . ?
C33 C34 C29 121.6(4) . . ?
C46 C41 C40 118.3(4) . . ?
C46 C41 C42 118.8(4) . . ?
C42 C41 C40 122.9(4) . . ?
C24 C23 C22 120.0(4) . . ?
O3 C20 C28 123.2(3) . . ?
O3 C20 C21 117.7(3) . . ?
C28 C20 C21 119.1(3) . . ?
C52 C53 C48 122.1(4) . . ?
C14 C15 C10 122.1(4) . . ?
O10 C47 C39 120.6(4) . . ?
O10 C47 C48 112.2(3) . . ?
C39 C47 C48 127.1(4) . . ?
C5 C6 C7 121.4(4) . . ?
C5 C4 C3 119.7(4) . . ?
N1 C13 C14 122.8(4) . . ?
N1 C13 C12 121.0(4) . . ?
C14 C13 C12 116.3(4) . . ?
C15 C14 C13 121.5(4) . . ?
C11 C12 C13 121.8(4) . . ?
C53 C52 C51 121.2(4) . . ?
C44 C45 C46 118.2(4) . . ?
N3 C51 C52 121.1(4) . . ?
N3 C51 C50 122.2(4) . . ?
C52 C51 C50 116.6(4) . . ?
C43 C42 C41 119.9(4) . . ?
N1 C16 C17 113.4(4) . . ?
C34 C33 C32 121.1(4) . . ?
C26 C25 C24 121.4(4) . . ?
N1 C18 C19 112.1(4) . . ?
C49 C50 C51 121.4(4) . . ?
C23 C24 C25 120.3(4) . . ?
C42 C43 C44 120.4(4) . . ?
C50 C49 C48 121.9(4) . . ?
C45 C44 C43 121.0(4) . . ?
C32 N2 C36 122.1(4) . . ?
C32 N2 C37A 119.9(6) . . ?
C32 N2 C37 116.8(6) . . ?
C36 N2 C37A 113.1(6) . . ?
C36 N2 C37 118.2(5) . . ?
C30 C31 C32 121.2(4) . . ?
C31 C30 C29 121.8(4) . . ?
C33 C32 C31 117.2(4) . . ?
N2 C32 C33 120.6(4) . . ?
N2 C32 C31 122.1(4) . . ?
N3 C56 C57 113.6(5) . . ?
N3 C54 C55 112.4(5) . . ?
N2 C36 C35 113.2(6) . . ?
Cl2 C58 Cl1 112.1(3) . . ?
C38A C37A N2 102.6(9) . . ?
C38 C37 N2 103.8(9) . . ?
Cl15 C60 Cl16 116.2(11) . . ?
Cl14 C59 Cl13 112.7(11) . . ?
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 2.134(3) . ?
In1 O1 2.112(2) . ?
In1 O2 2.211(3) . ?
In1 O6 2.213(3) . ?
In1 O4 2.201(3) . ?
In1 O5 2.113(3) . ?
Cl1 C58 1.759(6) . ?
Cl2 C58 1.749(5) . ?
O8 C9 1.369(4) . ?
O8 C8 1.352(5) . ?
O3 C20 1.320(4) . ?
O1 C1 1.323(4) . ?
O2 C2 1.276(5) . ?
O6 C40 1.271(5) . ?
O4 C21 1.272(5) . ?
O5 C39 1.322(4) . ?
O10 C46 1.360(5) . ?
O10 C47 1.368(5) . ?
O9 C28 1.364(5) . ?
O9 C27 1.354(5) . ?
N1 C13 1.373(5) . ?
N1 C16 1.449(6) . ?
N1 C18 1.463(5) . ?
C10 C11 1.399(6) . ?
C10 C9 1.455(5) . ?
C10 C15 1.399(5) . ?
N3 C51 1.365(6) . ?
N3 C56 1.467(6) . ?
N3 C54 1.460(6) . ?
C11 C12 1.379(6) . ?
C39 C40 1.430(5) . ?
C39 C47 1.390(5) . ?
C1 C9 1.386(5) . ?
C1 C2 1.434(5) . ?
C40 C41 1.441(5) . ?
C2 C3 1.447(5) . ?
C28 C29 1.452(5) . ?
C28 C20 1.399(5) . ?
C29 C34 1.397(6) . ?
C29 C30 1.398(6) . ?
C8 C3 1.395(6) . ?
C8 C7 1.394(6) . ?
C27 C22 1.389(6) . ?
C27 C26 1.403(6) . ?
C22 C21 1.443(5) . ?
C22 C23 1.405(6) . ?
C48 C53 1.407(6) . ?
C48 C47 1.451(6) . ?
C48 C49 1.404(5) . ?
C21 C20 1.429(5) . ?
C46 C41 1.390(6) . ?
C46 C45 1.402(6) . ?
C3 C4 1.406(6) . ?
C26 C25 1.378(6) . ?
C7 C6 1.388(6) . ?
C5 C6 1.388(7) . ?
C5 C4 1.379(6) . ?
C34 C33 1.380(6) . ?
C41 C42 1.413(6) . ?
C23 C24 1.375(6) . ?
C53 C52 1.377(6) . ?
C15 C14 1.374(6) . ?
C13 C14 1.407(6) . ?
C13 C12 1.409(6) . ?
C52 C51 1.412(6) . ?
C45 C44 1.387(7) . ?
C51 C50 1.419(6) . ?
C42 C43 1.373(6) . ?
C16 C17 1.517(7) . ?
C33 C32 1.399(6) . ?
C25 C24 1.390(7) . ?
C18 C19 1.503(7) . ?
C50 C49 1.374(6) . ?
C43 C44 1.398(7) . ?
N2 C32 1.384(6) . ?
N2 C36 1.447(7) . ?
N2 C37A 1.534(11) . ?
N2 C37 1.514(11) . ?
C31 C30 1.370(7) . ?
C31 C32 1.407(7) . ?
C56 C57 1.521(7) . ?
C55 C54 1.524(8) . ?
C36 C35 1.492(9) . ?
C37A C38A 1.504(17) . ?
C37 C38 1.499(17) . ?
Cl15 C60 1.739(12) . ?
C60 Cl16 1.758(12) . ?
Cl14 C59 1.725(12) . ?
C59 Cl13 1.784(12) . ?
