# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_z_sq
_database_code_depnum_ccdc_archive 'CCDC 2299971'
loop_
_audit_author_name
_audit_author_address
dingtao 'Xi An Polytechnic University'
_audit_update_record             
;
2023-10-19 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H18 In2 N2 O16'
_chemical_formula_weight         1036.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
In In -0.7030 1.3130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.80(2)
_cell_length_b                   14.90(2)
_cell_length_c                   15.38(3)
_cell_angle_alpha                89.85(3)
_cell_angle_beta                 90.20(2)
_cell_angle_gamma                90.35(2)
_cell_volume                     3392(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2059
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      22.96

_exptl_crystal_description       Bloc
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    0.714
_shelx_estimated_absorpt_T_min   0.5499
_shelx_estimated_absorpt_T_max   0.7449
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5499
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9429
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.899
_diffrn_reflns_theta_max         23.049
_diffrn_reflns_theta_full        23.049
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             4619
_reflns_number_gt                3680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1728P)²+231.6516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4619
_refine_ls_number_parameters     256
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.1601
_refine_ls_wR_factor_ref         0.3949
_refine_ls_wR_factor_gt          0.3819
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.87138(9) 0.84998(10) 1.24281(9) 0.0261(5) Uani 1 1 d . U . . .
N1 N 0.6350(11) 0.5044(13) 1.2676(10) 0.033(3) Uani 1 1 d . U . . .
O1 O 0.9678(12) 0.8767(11) 1.1204(12) 0.055(5) Uani 1 1 d . . . . .
O2 O 0.9792(14) 0.7468(14) 1.1848(14) 0.074(6) Uani 1 1 d . . . . .
O3 O 0.7525(16) 0.8845(16) 1.1250(14) 0.084(5) Uani 1 1 d . U . . .
O4 O 0.7927(14) 0.7599(13) 1.1649(11) 0.067(4) Uani 1 1 d . U . . .
O5 O 0.8190(15) 0.7404(16) 1.3462(15) 0.084(7) Uani 1 1 d . . . . .
O6 O 0.7528(11) 0.8688(12) 1.3271(9) 0.047(4) Uani 1 1 d . U . . .
O7 O 0.4034(12) 0.5979(15) 0.9536(10) 0.078(5) Uani 1 1 d D U . . .
C1 C 0.5056(14) 0.6954(18) 1.6290(12) 0.060(5) Uani 1 1 d D U . . .
C2 C 0.6651(11) 0.7651(11) 1.0693(8) 0.059(4) Uani 1 1 d DG U . . .
C3 C 0.6438(11) 0.8000(10) 0.9879(9) 0.060(4) Uani 1 1 d DG U . . .
H3A H 0.672496 0.851850 0.968209 0.072 Uiso 1 1 calc R U . . .
C4 C 0.5797(11) 0.7573(11) 0.9360(7) 0.062(4) Uani 1 1 d DG U . . .
H4A H 0.565537 0.780611 0.881521 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5369(10) 0.6798(11) 0.9655(8) 0.063(4) Uani 1 1 d DG U . . .
C6 C 0.5581(11) 0.6449(10) 1.0469(9) 0.060(4) Uani 1 1 d DG U . . .
H6A H 0.529482 0.593072 1.066608 0.072 Uiso 1 1 calc R U . . .
C7 C 0.6222(11) 0.6876(11) 1.0988(7) 0.054(4) Uani 1 1 d DG U . . .
C8 C 0.7345(17) 0.8029(19) 1.1204(14) 0.070(4) Uani 1 1 d D U . . .
C9 C 0.6307(15) 0.6447(17) 1.1812(14) 0.039(3) Uani 1 1 d . U . . .
C10 C 0.6347(13) 0.5447(16) 1.1913(12) 0.032(3) Uani 1 1 d . U . . .
H10A H 0.636988 0.509587 1.141449 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6356(14) 0.5537(16) 1.3413(13) 0.035(3) Uani 1 1 d . U . . .
H11A H 0.639244 0.525400 1.395133 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6313(16) 0.6388(17) 1.3370(15) 0.043(4) Uani 1 1 d . U . . .
C13 C 0.6298(16) 0.6850(17) 1.2574(15) 0.044(4) Uani 1 1 d . U . . .
H13A H 0.627989 0.747362 1.258482 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6315(12) 0.6895(11) 1.4201(9) 0.057(4) Uani 1 1 d G U . . .
C15 C 0.5710(11) 0.6670(10) 1.4856(10) 0.063(4) Uani 1 1 d DG U . . .
H15A H 0.533484 0.617096 1.479492 0.075 Uiso 1 1 calc R U . . .
C16 C 0.5664(11) 0.7192(11) 1.5602(9) 0.061(4) Uani 1 1 d DG U . . .
C17 C 0.6224(12) 0.7939(11) 1.5693(9) 0.062(4) Uani 1 1 d DG U . . .
H17A H 0.619307 0.828771 1.619228 0.075 Uiso 1 1 calc R U . . .
C18 C 0.6830(11) 0.8163(10) 1.5038(11) 0.063(4) Uani 1 1 d G U . . .
H18A H 0.720438 0.866239 1.509886 0.075 Uiso 1 1 calc R U . . .
C19 C 0.6876(11) 0.7641(12) 1.4292(9) 0.059(4) Uani 1 1 d G U . . .
C20 C 0.752(2) 0.791(2) 1.3674(17) 0.053(5) Uani 1 1 d . U . . .
C21 C 0.4682(12) 0.6364(17) 0.9153(8) 0.064(4) Uani 1 1 d D U . . .
O8 O 0.4784(11) 0.6365(13) 0.8348(7) 0.062(4) Uani 1 1 d D U . . .


_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 O8 2.130(14) 4_676 ?
In1 O4 2.139(15) . ?
In1 O6 2.205(17) . ?
In1 N1 2.308(19) 2_657 ?
In1 O1 2.397(17) . ?
In1 O2 2.40(2) . ?
In1 O5 2.40(2) . ?
In1 O3 2.57(2) . ?
N1 C10 1.32(3) . ?
N1 C11 1.35(3) . ?
O1 C1 1.22(3) 4_675 ?
O2 C1 1.28(3) 4_675 ?
O3 C8 1.24(3) . ?
O4 C8 1.27(3) . ?
O5 C20 1.29(3) . ?
O6 C20 1.31(3) . ?
O7 C21 1.262(9) . ?
C1 C16 1.434(9) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C2 C8 1.407(9) . ?
C3 C4 1.3900 . ?
C3 H3A 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9300 . ?
C5 C6 1.3900 . ?
C5 C21 1.428(8) . ?
C6 C7 1.3900 . ?
C6 H6A 0.9300 . ?
C7 C9 1.42(2) . ?
C9 C13 1.32(3) . ?
C9 C10 1.50(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.27(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.40(3) . ?
C12 C14 1.49(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9300 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9300 . ?
C19 C20 1.41(3) . ?
C21 O8 1.246(10) . ?

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
O8 In1 O4 146.3(8) 4_676 . ?
O8 In1 O6 100.9(6) 4_676 . ?
O4 In1 O6 88.9(7) . . ?
O8 In1 N1 89.1(6) 4_676 2_657 ?
O4 In1 N1 124.3(7) . 2_657 ?
O6 In1 N1 82.8(6) . 2_657 ?
O8 In1 O1 93.7(6) 4_676 . ?
O4 In1 O1 89.1(7) . . ?
O6 In1 O1 156.6(6) . . ?
N1 In1 O1 79.1(6) 2_657 . ?
O8 In1 O2 79.2(7) 4_676 . ?
O4 In1 O2 75.5(8) . . ?
O6 In1 O2 146.8(6) . . ?
N1 In1 O2 130.2(6) 2_657 . ?
O1 In1 O2 54.1(6) . . ?
O8 In1 O5 82.1(7) 4_676 . ?
O4 In1 O5 76.8(7) . . ?
O6 In1 O5 56.1(7) . . ?
N1 In1 O5 134.9(7) 2_657 . ?
O1 In1 O5 145.3(7) . . ?
O2 In1 O5 91.5(8) . . ?
O8 In1 O3 162.6(7) 4_676 . ?
O4 In1 O3 50.4(7) . . ?
O6 In1 O3 81.0(7) . . ?
N1 In1 O3 73.9(6) 2_657 . ?
O1 In1 O3 79.7(7) . . ?
O2 In1 O3 108.8(8) . . ?
O5 In1 O3 112.4(8) . . ?
C10 N1 C11 120(2) . . ?
C10 N1 In1 113.0(14) . 2_647 ?
C11 N1 In1 127.0(14) . 2_647 ?
C1 O1 In1 92.7(12) 4_675 . ?
C1 O2 In1 91.2(14) 4_675 . ?
C8 O3 In1 89.4(15) . . ?
C8 O4 In1 110.5(15) . . ?
C20 O5 In1 90.8(18) . . ?
C20 O6 In1 99.5(17) . . ?
O1 C1 O2 121.8(17) 4_576 4_576 ?
O1 C1 C16 115.0(18) 4_576 . ?
O2 C1 C16 121.6(19) 4_576 . ?
C3 C2 C7 120.0 . . ?
C3 C2 C8 121.2(10) . . ?
C7 C2 C8 118.7(10) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C21 118.6(9) . . ?
C4 C5 C21 121.4(9) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 C9 111.5(13) . . ?
C2 C7 C9 128.4(13) . . ?
O3 C8 O4 108.6(15) . . ?
O3 C8 C2 125(2) . . ?
O4 C8 C2 126(2) . . ?
C13 C9 C7 126(2) . . ?
C13 C9 C10 111(2) . . ?
C7 C9 C10 122.7(19) . . ?
N1 C10 C9 122.9(19) . . ?
N1 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
C12 C11 N1 120(2) . . ?
C12 C11 H11A 120.0 . . ?
N1 C11 H11A 120.0 . . ?
C11 C12 C13 122(2) . . ?
C11 C12 C14 118(2) . . ?
C13 C12 C14 120(2) . . ?
C9 C13 C12 123(2) . . ?
C9 C13 H13A 118.3 . . ?
C12 C13 H13A 118.3 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 C12 120.2(14) . . ?
C19 C14 C12 119.6(14) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 C1 120.4(10) . . ?
C17 C16 C1 119.6(10) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C20 115.7(16) . . ?
C14 C19 C20 124.3(16) . . ?
O5 C20 O6 114(2) . . ?
O5 C20 C19 122(2) . . ?
O6 C20 C19 125(3) . . ?
O8 C21 O7 124.0(12) . . ?
O8 C21 C5 116.6(11) . . ?
O7 C21 C5 119.3(11) . . ?
C21 O8 In1 124.5(13) . 4_575 ?

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
C7 C2 C3 C4 0.0 . . . . ?
C8 C2 C3 C4 175(2) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C21 177.4(19) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C21 C5 C6 C7 -177.5(19) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C5 C6 C7 C9 176.7(18) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C8 C2 C7 C6 -175(2) . . . . ?
C3 C2 C7 C9 -176(2) . . . . ?
C8 C2 C7 C9 9(3) . . . . ?
In1 O3 C8 O4 -9(2) . . . . ?
In1 O3 C8 C2 175(3) . . . . ?
In1 O4 C8 O3 12(3) . . . . ?
In1 O4 C8 C2 -173(2) . . . . ?
C3 C2 C8 O3 37(4) . . . . ?
C7 C2 C8 O3 -148(3) . . . . ?
C3 C2 C8 O4 -139(2) . . . . ?
C7 C2 C8 O4 37(4) . . . . ?
C6 C7 C9 C13 -131(2) . . . . ?
C2 C7 C9 C13 45(3) . . . . ?
C6 C7 C9 C10 44(2) . . . . ?
C2 C7 C9 C10 -139.7(18) . . . . ?
C11 N1 C10 C9 -3(3) . . . . ?
In1 N1 C10 C9 174.9(15) 2_647 . . . ?
C13 C9 C10 N1 1(3) . . . . ?
C7 C9 C10 N1 -174.2(19) . . . . ?
C10 N1 C11 C12 4(3) . . . . ?
In1 N1 C11 C12 -173.8(17) 2_647 . . . ?
N1 C11 C12 C13 -3(4) . . . . ?
N1 C11 C12 C14 179.6(18) . . . . ?
C7 C9 C13 C12 175(2) . . . . ?
C10 C9 C13 C12 -1(3) . . . . ?
C11 C12 C13 C9 2(4) . . . . ?
C14 C12 C13 C9 179(2) . . . . ?
C11 C12 C14 C15 -52(3) . . . . ?
C13 C12 C14 C15 131(2) . . . . ?
C11 C12 C14 C19 133(2) . . . . ?
C13 C12 C14 C19 -44(3) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C12 C14 C15 C16 -174.7(19) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C1 -178.5(19) . . . . ?
O1 C1 C16 C15 7(3) 4_576 . . . ?
O2 C1 C16 C15 -159(2) 4_576 . . . ?
O1 C1 C16 C17 -171.0(17) 4_576 . . . ?
O2 C1 C16 C17 23(3) 4_576 . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C1 C16 C17 C18 178.5(19) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C17 C18 C19 C20 -179(2) . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C12 C14 C19 C18 174.7(18) . . . . ?
C15 C14 C19 C20 179(2) . . . . ?
C12 C14 C19 C20 -7(2) . . . . ?
In1 O5 C20 O6 -3(2) . . . . ?
In1 O5 C20 C19 178(2) . . . . ?
In1 O6 C20 O5 3(2) . . . . ?
In1 O6 C20 C19 -178(2) . . . . ?
C18 C19 C20 O5 117(2) . . . . ?
C14 C19 C20 O5 -61(3) . . . . ?
C18 C19 C20 O6 -62(3) . . . . ?
C14 C19 C20 O6 120(2) . . . . ?
C6 C5 C21 O8 -146.0(19) . . . . ?
C4 C5 C21 O8 37(3) . . . . ?
C6 C5 C21 O7 31(3) . . . . ?
C4 C5 C21 O7 -146(2) . . . . ?
O7 C21 O8 In1 40(4) . . . 4_575 ?
C5 C21 O8 In1 -143.0(16) . . . 4_575 ?

_refine_diff_density_max         2.724
_refine_diff_density_min         -7.347
_refine_diff_density_rms         0.308



# start Validation Reply Form
_vrf_PLAT138_z_sq                
;
PROBLEM: Monoclinic: More than one Angle Unequal 90.0 ...     Please Check 
RESPONSE: There is an angle very close to 90 degrees, after checking with 
Platon, the space group should be the current P21/n, not P-1.
;
_vrf_PLAT972_z_sq                
;
PROBLEM: Check Calcd Resid. Dens.  0.67Ang From   1.05         -7.76 eA-3  
RESPONSE: Residual electron density does not make chemical sence. 
Residual electron resides too close to metal 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_DT-_sq
_database_code_depnum_ccdc_archive 'CCDC 2299973'
loop_
_audit_author_name
_audit_author_address
dingtao 'Xi An Polytechnic University'
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H29 In4 N2 O24'
_chemical_formula_weight         1573.09

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'
In In 0.1167 3.9932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           138
_space_group_name_H-M_alt        'P 42/n c m'
_space_group_name_Hall           '-P 4ac 2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   20.2339(19)
_cell_length_b                   20.2339(19)
_cell_length_c                   33.981(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13912(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      54.94

_exptl_crystal_description       Bloc
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.751
_exptl_crystal_F_000             3068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.769
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5560
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1202 before and 0.0947 after correction.
The Ratio of minimum to maximum transmission is 0.7401.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56955
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_av_R_equivalents  0.1311
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.262
_diffrn_reflns_theta_max         52.085
_diffrn_reflns_theta_full        52.085
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6077
_reflns_number_gt                3854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1326P)²+12.0993P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00166(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6077
_refine_ls_number_parameters     197
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.2335
_refine_ls_wR_factor_gt          0.2117
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
In3 In 0.81219(2) 0.81219(2) 0.70406(2) 0.0541(3) Uani 1 2 d S T P . .
In2 In 0.750000 0.750000 0.61532(3) 0.0590(4) Uani 1 4 d S T P . .
In1 In 0.750000 0.250000 0.500000 0.0643(4) Uani 1 4 d S T P . .
O7 O 0.750000 0.750000 0.6738(4) 0.089(3) Uani 1 4 d S TU P . .
O2 O 0.7025(2) 0.6021(2) 0.66611(17) 0.0639(14) Uani 1 1 d . . . . .
O1 O 0.2670(3) 0.3451(3) 0.75786(17) 0.0693(15) Uani 1 1 d . . . . .
N1 N 0.5783(3) 0.5783(3) 0.6153(3) 0.061(2) Uani 1 2 d S T P . .
O3 O 0.7476(3) 0.6441(3) 0.61123(17) 0.0788(17) Uani 1 1 d . . . . .
O5 O 0.7804(4) 0.3345(3) 0.5327(2) 0.092(2) Uani 1 1 d . U . . .
O8 O 0.8743(3) 0.8743(3) 0.7392(3) 0.107(3) Uani 1 2 d S T P . .
H8A H 0.849679 0.876290 0.761280 0.160 Uiso 0.5 1 d R U P . .
H8B H 0.883809 0.903420 0.721460 0.160 Uiso 0.5 1 d R U P . .
O4 O 0.6741(5) 0.3149(3) 0.5462(2) 0.116(3) Uani 1 1 d . U . . .
C2 C 0.3661(4) 0.3661(4) 0.7248(4) 0.076(3) Uani 1 2 d S T P . .
C7 C 0.5577(5) 0.4730(5) 0.6466(3) 0.097(2) Uani 1 1 d . U . . .
H7 H 0.572700 0.430058 0.653481 0.116 Uiso 1 1 calc R U . . .
C10 C 0.7192(5) 0.5317(4) 0.6110(3) 0.068(2) Uani 1 1 d . . . . .
C9 C 0.6616(4) 0.4935(4) 0.6103(2) 0.066(2) Uani 1 1 d . . . . .
C8 C 0.5974(4) 0.5154(4) 0.6258(2) 0.063(2) Uani 1 1 d . . . . .
C6 C 0.4945(4) 0.4945(4) 0.6575(3) 0.067(3) Uani 1 2 d S T P . .
C15 C 0.6649(5) 0.4324(4) 0.5911(3) 0.080(3) Uani 1 1 d . . . . .
H15 H 0.627104 0.404566 0.590948 0.095 Uiso 1 1 calc R U . . .
C11 C 0.7219(4) 0.5978(4) 0.6313(3) 0.065(2) Uani 1 1 d . . . . .
C1 C 0.3230(4) 0.3230(4) 0.7497(3) 0.066(3) Uani 1 2 d S T P . .
C5 C 0.4498(4) 0.4498(4) 0.6809(4) 0.071(3) Uani 1 2 d S T P . .
C14 C 0.7220(5) 0.4117(4) 0.5723(3) 0.079(2) Uani 1 1 d . U . . .
C12 C 0.7756(5) 0.5106(5) 0.5934(3) 0.092(3) Uani 1 1 d . . . . .
H12 H 0.814284 0.537102 0.594903 0.110 Uiso 1 1 calc R U . . .
C13 C 0.7779(6) 0.4519(5) 0.5734(3) 0.091(3) Uani 1 1 d . . . . .
H13 H 0.817273 0.438718 0.560411 0.110 Uiso 1 1 calc R U . . .
C00Q C 0.7240(7) 0.3504(5) 0.5488(3) 0.093(3) Uani 1 1 d . U . . .
C3 C 0.3473(5) 0.4286(5) 0.7132(3) 0.097(2) Uani 1 1 d . U . . .
H3 H 0.304332 0.443827 0.719834 0.116 Uiso 1 1 calc R U . . .
C4 C 0.3877(5) 0.4687(5) 0.6929(3) 0.097(2) Uani 1 1 d . U . . .
H4 H 0.372773 0.511940 0.686558 0.116 Uiso 1 1 calc R U . . .
O6 O 0.750000 0.750000 0.5497(4) 0.089(3) Uani 1 4 d S TU P . .
H6 H 0.763050 0.713099 0.541464 0.134 Uiso 0.25 1 calc R 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
In3 O7 2.056(7) . ?
In3 O8 2.143(9) . ?
In3 O1 2.165(5) 5_656 ?
In3 O1 2.165(5) 11_667 ?
In3 O2 2.182(5) 2_665 ?
In3 O2 2.182(5) 15_775 ?
In2 O7 1.987(14) . ?
In2 O3 2.149(6) 16 ?
In2 O3 2.149(6) 15_775 ?
In2 O3 2.149(6) 2_665 ?
In2 O3 2.149(6) . ?
In2 O6 2.230(13) . ?
In1 O5 2.129(6) . ?
In1 O5 2.129(6) 8_666 ?
In1 O5 2.129(6) 7_546 ?
In1 O5 2.129(6) 2_655 ?
In1 O4 2.559(7) . ?
In1 O4 2.559(7) 7_546 ?
In1 O4 2.559(7) 2_655 ?
In1 O4 2.559(7) 8_666 ?
In1 C00Q 2.675(10) . ?
In1 C00Q 2.675(10) 8_666 ?
In1 C00Q 2.675(10) 2_655 ?
In1 C00Q 2.675(10) 7_546 ?
O2 C11 1.251(9) . ?
O1 C1 1.248(7) . ?
N1 C8 1.377(9) . ?
N1 C8 1.377(9) 16 ?
O3 C11 1.269(9) . ?
O5 C00Q 1.308(13) . ?
O8 H8A 0.9008 . ?
O8 H8B 0.8649 . ?
O8 H8A 0.9009 16 ?
O8 H8B 0.8649 16 ?
O4 C00Q 1.242(13) . ?
C2 C3 1.378(11) . ?
C2 C3 1.378(11) 16 ?
C2 C1 1.497(16) . ?
C7 C8 1.372(11) . ?
C7 C6 1.400(11) . ?
C7 H7 0.9500 . ?
C10 C12 1.358(12) . ?
C10 C9 1.400(12) . ?
C10 C11 1.504(11) . ?
C9 C15 1.398(11) . ?
C9 C8 1.470(11) . ?
C6 C5 1.506(15) . ?
C15 C14 1.387(12) . ?
C15 H15 0.9500 . ?
C5 C4 1.375(11) 16 ?
C5 C4 1.375(11) . ?
C14 C13 1.393(13) . ?
C14 C00Q 1.475(13) . ?
C12 C13 1.367(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C3 C4 1.343(12) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
O6 H6 0.8400 . ?
O6 H6 0.8401 2_665 ?
O6 H6 0.8401 15_775 ?
O6 H6 0.8401 16 ?

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
O7 In3 O8 176.1(4) . . ?
O7 In3 O1 92.0(3) . 5_656 ?
O8 In3 O1 85.4(2) . 5_656 ?
O7 In3 O1 92.0(3) . 11_667 ?
O8 In3 O1 85.4(2) . 11_667 ?
O1 In3 O1 95.6(3) 5_656 11_667 ?
O7 In3 O2 96.2(3) . 2_665 ?
O8 In3 O2 86.7(2) . 2_665 ?
O1 In3 O2 90.5(2) 5_656 2_665 ?
O1 In3 O2 169.7(2) 11_667 2_665 ?
O7 In3 O2 96.2(3) . 15_775 ?
O8 In3 O2 86.7(2) . 15_775 ?
O1 In3 O2 169.7(2) 5_656 15_775 ?
O1 In3 O2 90.5(2) 11_667 15_775 ?
O2 In3 O2 82.4(3) 2_665 15_775 ?
O7 In2 O3 93.71(16) . 16 ?
O7 In2 O3 93.71(16) . 15_775 ?
O3 In2 O3 172.6(3) 16 15_775 ?
O7 In2 O3 93.71(16) . 2_665 ?
O3 In2 O3 92.4(3) 16 2_665 ?
O3 In2 O3 87.1(3) 15_775 2_665 ?
O7 In2 O3 93.71(16) . . ?
O3 In2 O3 87.1(3) 16 . ?
O3 In2 O3 92.4(3) 15_775 . ?
O3 In2 O3 172.6(3) 2_665 . ?
O7 In2 O6 180.0 . . ?
O3 In2 O6 86.29(16) 16 . ?
O3 In2 O6 86.29(16) 15_775 . ?
O3 In2 O6 86.29(16) 2_665 . ?
O3 In2 O6 86.29(16) . . ?
O5 In1 O5 137.4(4) . 8_666 ?
O5 In1 O5 78.9(4) . 7_546 ?
O5 In1 O5 117.2(4) 8_666 7_546 ?
O5 In1 O5 117.2(4) . 2_655 ?
O5 In1 O5 78.9(4) 8_666 2_655 ?
O5 In1 O5 137.4(4) 7_546 2_655 ?
O5 In1 O4 56.1(3) . . ?
O5 In1 O4 89.2(3) 8_666 . ?
O5 In1 O4 130.8(3) 7_546 . ?
O5 In1 O4 85.4(2) 2_655 . ?
O5 In1 O4 130.8(3) . 7_546 ?
O5 In1 O4 85.4(2) 8_666 7_546 ?
O5 In1 O4 56.1(3) 7_546 7_546 ?
O5 In1 O4 89.2(3) 2_655 7_546 ?
O4 In1 O4 173.0(4) . 7_546 ?
O5 In1 O4 85.4(2) . 2_655 ?
O5 In1 O4 130.8(3) 8_666 2_655 ?
O5 In1 O4 89.2(3) 7_546 2_655 ?
O5 In1 O4 56.1(3) 2_655 2_655 ?
O4 In1 O4 104.4(4) . 2_655 ?
O4 In1 O4 76.1(4) 7_546 2_655 ?
O5 In1 O4 89.2(3) . 8_666 ?
O5 In1 O4 56.1(3) 8_666 8_666 ?
O5 In1 O4 85.4(2) 7_546 8_666 ?
O5 In1 O4 130.8(3) 2_655 8_666 ?
O4 In1 O4 76.1(4) . 8_666 ?
O4 In1 O4 104.4(4) 7_546 8_666 ?
O4 In1 O4 173.0(4) 2_655 8_666 ?
O5 In1 C00Q 28.8(3) . . ?
O5 In1 C00Q 112.6(4) 8_666 . ?
O5 In1 C00Q 105.2(4) 7_546 . ?
O5 In1 C00Q 103.3(3) 2_655 . ?
O4 In1 C00Q 27.3(3) . . ?
O4 In1 C00Q 159.6(4) 7_546 . ?
O4 In1 C00Q 97.4(3) 2_655 . ?
O4 In1 C00Q 79.8(3) 8_666 . ?
O5 In1 C00Q 112.6(4) . 8_666 ?
O5 In1 C00Q 28.8(3) 8_666 8_666 ?
O5 In1 C00Q 103.3(3) 7_546 8_666 ?
O5 In1 C00Q 105.2(4) 2_655 8_666 ?
O4 In1 C00Q 79.8(3) . 8_666 ?
O4 In1 C00Q 97.4(3) 7_546 8_666 ?
O4 In1 C00Q 159.6(4) 2_655 8_666 ?
O4 In1 C00Q 27.3(3) 8_666 8_666 ?
C00Q In1 C00Q 94.9(5) . 8_666 ?
O5 In1 C00Q 103.3(3) . 2_655 ?
O5 In1 C00Q 105.2(4) 8_666 2_655 ?
O5 In1 C00Q 112.6(4) 7_546 2_655 ?
O5 In1 C00Q 28.8(3) 2_655 2_655 ?
O4 In1 C00Q 97.4(3) . 2_655 ?
O4 In1 C00Q 79.8(3) 7_546 2_655 ?
O4 In1 C00Q 27.3(3) 2_655 2_655 ?
O4 In1 C00Q 159.6(4) 8_666 2_655 ?
C00Q In1 C00Q 103.4(4) . 2_655 ?
C00Q In1 C00Q 133.1(6) 8_666 2_655 ?
O5 In1 C00Q 105.2(4) . 7_546 ?
O5 In1 C00Q 103.3(3) 8_666 7_546 ?
O5 In1 C00Q 28.8(3) 7_546 7_546 ?
O5 In1 C00Q 112.6(4) 2_655 7_546 ?
O4 In1 C00Q 159.6(4) . 7_546 ?
O4 In1 C00Q 27.3(3) 7_546 7_546 ?
O4 In1 C00Q 79.8(3) 2_655 7_546 ?
O4 In1 C00Q 97.4(3) 8_666 7_546 ?
C00Q In1 C00Q 133.1(6) . 7_546 ?
C00Q In1 C00Q 103.4(4) 8_666 7_546 ?
C00Q In1 C00Q 94.9(5) 2_655 7_546 ?
In2 O7 In3 120.0(3) . 2_665 ?
In2 O7 In3 120.0(3) . . ?
In3 O7 In3 119.9(7) 2_665 . ?
C11 O2 In3 131.1(5) . 2_665 ?
C1 O1 In3 133.9(6) . 12_657 ?
C8 N1 C8 116.9(9) . 16 ?
C11 O3 In2 135.3(5) . . ?
C00Q O5 In1 99.4(7) . . ?
In3 O8 H8A 99.5 . . ?
In3 O8 H8B 98.0 . . ?
H8A O8 H8B 132.4 . . ?
In3 O8 H8A 99.5(2) . 16 ?
H8A O8 H8A 50.0 . 16 ?
H8B O8 H8A 161.4 . 16 ?
In3 O8 H8B 98.0(2) . 16 ?
H8A O8 H8B 161.4 . 16 ?
H8B O8 H8B 37.9 . 16 ?
H8A O8 H8B 132.4 16 16 ?
C00Q O4 In1 81.6(7) . . ?
C3 C2 C3 115.1(12) . 16 ?
C3 C2 C1 122.4(6) . . ?
C3 C2 C1 122.4(6) 16 . ?
C8 C7 C6 118.5(9) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C12 C10 C9 121.2(8) . . ?
C12 C10 C11 116.8(8) . . ?
C9 C10 C11 122.0(8) . . ?
C15 C9 C10 117.2(8) . . ?
C15 C9 C8 118.4(8) . . ?
C10 C9 C8 124.2(7) . . ?
C7 C8 N1 123.1(8) . . ?
C7 C8 C9 120.9(8) . . ?
N1 C8 C9 115.7(7) . . ?
C7 C6 C7 119.8(11) . 16 ?
C7 C6 C5 120.1(6) . . ?
C7 C6 C5 120.1(6) 16 . ?
C14 C15 C9 121.5(9) . . ?
C14 C15 H15 119.3 . . ?
C9 C15 H15 119.3 . . ?
O2 C11 O3 125.8(8) . . ?
O2 C11 C10 118.9(7) . . ?
O3 C11 C10 115.2(7) . . ?
O1 C1 O1 127.0(11) . 16 ?
O1 C1 C2 116.4(5) . . ?
O1 C1 C2 116.4(5) 16 . ?
C4 C5 C4 114.9(11) 16 . ?
C4 C5 C6 122.5(6) 16 . ?
C4 C5 C6 122.6(6) . . ?
C15 C14 C13 119.1(8) . . ?
C15 C14 C00Q 121.7(10) . . ?
C13 C14 C00Q 119.0(9) . . ?
C10 C12 C13 121.3(10) . . ?
C10 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 119.6(9) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
O4 C00Q O5 122.5(10) . . ?
O4 C00Q C14 120.2(11) . . ?
O5 C00Q C14 117.2(11) . . ?
O4 C00Q In1 71.1(6) . . ?
O5 C00Q In1 51.7(5) . . ?
C14 C00Q In1 168.3(9) . . ?
C4 C3 C2 122.3(10) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 122.7(10) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
In2 O6 H6 109.5 . . ?
In2 O6 H6 109.474(4) . 2_665 ?
H6 O6 H6 141.1 . 2_665 ?
In2 O6 H6 109.474(5) . 15_775 ?
H6 O6 H6 47.9 . 15_775 ?
H6 O6 H6 116.6 2_665 15_775 ?
In2 O6 H6 109.474(5) . 16 ?
H6 O6 H6 116.6 . 16 ?
H6 O6 H6 47.9 2_665 16 ?
H6 O6 H6 141.1 15_775 16 ?

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
C12 C10 C9 C15 0.7(13) . . . . ?
C11 C10 C9 C15 -179.1(8) . . . . ?
C12 C10 C9 C8 -174.7(9) . . . . ?
C11 C10 C9 C8 5.4(13) . . . . ?
C6 C7 C8 N1 0.3(16) . . . . ?
C6 C7 C8 C9 -174.0(9) . . . . ?
C8 N1 C8 C7 -1.4(15) 16 . . . ?
C8 N1 C8 C9 173.2(6) 16 . . . ?
C15 C9 C8 C7 45.5(12) . . . . ?
C10 C9 C8 C7 -139.1(10) . . . . ?
C15 C9 C8 N1 -129.2(9) . . . . ?
C10 C9 C8 N1 46.2(12) . . . . ?
C8 C7 C6 C7 1(2) . . . 16 ?
C8 C7 C6 C5 -179.1(10) . . . . ?
C10 C9 C15 C14 -2.3(13) . . . . ?
C8 C9 C15 C14 173.4(8) . . . . ?
In3 O2 C11 O3 11.4(13) 2_665 . . . ?
In3 O2 C11 C10 -172.6(5) 2_665 . . . ?
In2 O3 C11 O2 -18.9(15) . . . . ?
In2 O3 C11 C10 164.9(6) . . . . ?
C12 C10 C11 O2 -128.4(9) . . . . ?
C9 C10 C11 O2 51.4(12) . . . . ?
C12 C10 C11 O3 48.0(12) . . . . ?
C9 C10 C11 O3 -132.1(9) . . . . ?
In3 O1 C1 O1 12(2) 12_657 . . 16 ?
In3 O1 C1 C2 -173.2(7) 12_657 . . . ?
C3 C2 C1 O1 3.8(18) . . . . ?
C3 C2 C1 O1 -179.1(11) 16 . . . ?
C3 C2 C1 O1 179.1(11) . . . 16 ?
C3 C2 C1 O1 -3.8(18) 16 . . 16 ?
C7 C6 C5 C4 1.0(18) . . . 16 ?
C7 C6 C5 C4 -179.0(12) 16 . . 16 ?
C7 C6 C5 C4 179.0(12) . . . . ?
C7 C6 C5 C4 -1.0(18) 16 . . . ?
C9 C15 C14 C13 1.6(14) . . . . ?
C9 C15 C14 C00Q -174.0(9) . . . . ?
C9 C10 C12 C13 1.6(16) . . . . ?
C11 C10 C12 C13 -178.5(10) . . . . ?
C10 C12 C13 C14 -2.4(16) . . . . ?
C15 C14 C13 C12 0.8(15) . . . . ?
C00Q C14 C13 C12 176.5(10) . . . . ?
In1 O4 C00Q O5 -6.2(10) . . . . ?
In1 O4 C00Q C14 176.7(9) . . . . ?
In1 O5 C00Q O4 7.5(12) . . . . ?
In1 O5 C00Q C14 -175.3(7) . . . . ?
C15 C14 C00Q O4 -1.8(16) . . . . ?
C13 C14 C00Q O4 -177.4(10) . . . . ?
C15 C14 C00Q O5 -179.0(9) . . . . ?
C13 C14 C00Q O5 5.4(14) . . . . ?
C15 C14 C00Q In1 163(3) . . . . ?
C13 C14 C00Q In1 -13(4) . . . . ?
C3 C2 C3 C4 -1(2) 16 . . . ?
C1 C2 C3 C4 175.8(12) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C4 C5 C4 C3 -3(2) 16 . . . ?
C6 C5 C4 C3 178.9(12) . . . . ?

_refine_diff_density_max         1.835
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.108



