# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_aswx-1_sq
_database_code_depnum_ccdc_archive 'CCDC 2063396'
loop_
_audit_author_name
_audit_author_address
'Bo Liu'
;Northwest A and F University
China
;
_audit_update_record             
;
2021-02-28 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H24 In N8 O11 Tb'
_chemical_formula_weight         970.33

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'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_H-M_alt        'I m -3'
_space_group_name_Hall           '-I 2 2 3'

_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, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'

_cell_length_a                   27.8448(3)
_cell_length_b                   27.8448(3)
_cell_length_c                   27.8448(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21589.0(7)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8514
_cell_measurement_theta_min      2.3110
_cell_measurement_theta_max      29.0350

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.896
_exptl_crystal_F_000             5688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.330
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  multi-scan
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15928
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.791
_diffrn_reflns_theta_max         25.978
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             3722
_reflns_number_gt                3046
_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       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0752P)²+105.0267P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3722
_refine_ls_number_parameters     203
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_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 0.37533(2) 1.0000 0.5000 0.02994(18) Uani 1 4 d S TU P . .
Tb1 Tb 0.5000 1.0000 0.42848(2) 0.03338(16) Uani 1 4 d S TU P . .
O1 O 0.4485(3) 0.9358(3) 0.4260(4) 0.068(3) Uani 0.5 1 d . . P A 1
O1A O 0.4303(3) 0.9649(4) 0.3983(3) 0.065(2) Uani 0.5 1 d . . P A 2
O2 O 0.36995(14) 0.94467(14) 0.44609(15) 0.0570(10) Uani 1 1 d . . . . .
O3 O 0.5000 0.9826 0.3427 0.057 Uani 0.25 1 d S T P A -1
H3B H 0.5246 0.9956 0.3302 0.086 Uiso 0.25 1 d R U P A -1
H3C H 0.5000 0.9529 0.3355 0.086 Uiso 0.25 1 d R U P A -1
O4 O 0.4510(6) 1.0000 0.5000 0.041(3) Uani 0.5 4 d S TU P A 1
O4A O 0.4523(8) 0.9791(8) 0.5000 0.041(3) Uani 0.25 2 d S TU P . 2
O5 O 0.2983(3) 1.0000 0.5000 0.060(2) Uani 1 4 d S T P A .
H5 H 0.2822 0.9741 0.5000 0.090 Uiso 1 2 d R U P . .
N1 N 0.3592(5) 0.7752(5) 0.2943(5) 0.060(4) Uani 0.5 1 d . U P A 1
H1 H 0.3816 0.7704 0.2736 0.072 Uiso 0.5 1 calc R U P A 1
N1A N 0.3461(4) 0.7880(4) 0.2808(4) 0.048(3) Uani 0.5 1 d . U P A 2
H1A H 0.3670 0.7848 0.2583 0.058 Uiso 0.5 1 calc R U P A 2
N2 N 0.3258(5) 0.7115(5) 0.2558(5) 0.047(3) Uani 0.5 1 d . U P B 1
N2A N 0.3137(5) 0.7232(5) 0.2446(5) 0.052(4) Uani 0.5 1 d . U P A 2
C1 C 0.4047(5) 0.9255(4) 0.4226(5) 0.045(3) Uani 0.5 1 d . U P A 1
C1A C 0.3945(5) 0.9394(5) 0.4083(5) 0.047(3) Uani 0.5 1 d . U P A 2
C2 C 0.3916(4) 0.8866(4) 0.3885(5) 0.044(3) Uani 0.46(2) 1 d G U P A 1
C7 C 0.4255(4) 0.8683(5) 0.3567(6) 0.070(5) Uani 0.46(2) 1 d G U P A 1
H7 H 0.4566 0.8803 0.3568 0.083 Uiso 0.46(2) 1 calc R U P A 1
C6 C 0.4127(4) 0.8322(5) 0.3247(6) 0.074(5) Uani 0.46(2) 1 d G U P A 1
H6 H 0.4354 0.8200 0.3034 0.089 Uiso 0.46(2) 1 calc R U P A 1
C5 C 0.3661(4) 0.8143(4) 0.3245(5) 0.046(3) Uani 0.46(2) 1 d G U P A 1
C4 C 0.3323(3) 0.8325(5) 0.3564(5) 0.061(4) Uani 0.46(2) 1 d G U P A 1
H4 H 0.3011 0.8205 0.3562 0.073 Uiso 0.46(2) 1 calc R U P A 1
C3 C 0.3450(4) 0.8686(4) 0.3883(4) 0.056(4) Uani 0.46(2) 1 d G U P A 1
H3A H 0.3224 0.8808 0.4096 0.067 Uiso 0.46(2) 1 calc R U P A 1
C2A C 0.3809(4) 0.9004(4) 0.3740(4) 0.050(3) Uani 0.54(2) 1 d G U P A 2
C3A C 0.3375(4) 0.8767(5) 0.3806(4) 0.057(3) Uani 0.54(2) 1 d G U P A 2
H3AA H 0.3173 0.8854 0.4058 0.069 Uiso 0.54(2) 1 calc R U P A 2
C4A C 0.3241(3) 0.8401(5) 0.3494(4) 0.068(4) Uani 0.54(2) 1 d G U P A 2
H4A H 0.2950 0.8242 0.3538 0.082 Uiso 0.54(2) 1 calc R U P A 2
C5A C 0.3541(4) 0.8271(4) 0.3117(4) 0.052(3) Uani 0.54(2) 1 d G U P A 2
C6A C 0.3976(4) 0.8509(4) 0.3052(4) 0.062(4) Uani 0.54(2) 1 d G U P A 2
H6A H 0.4177 0.8422 0.2799 0.074 Uiso 0.54(2) 1 calc R U P A 2
C7A C 0.4109(4) 0.8875(4) 0.3363(4) 0.063(4) Uani 0.54(2) 1 d G U P A 2
H7A H 0.4400 0.9033 0.3320 0.075 Uiso 0.54(2) 1 calc R U P A 2
C8 C 0.3224(5) 0.7435(5) 0.2926(6) 0.048(4) Uani 0.5 1 d . U P . 1
C8A C 0.3104(5) 0.7544(5) 0.2809(5) 0.045(3) Uani 0.5 1 d . U P A 2


_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 O4 2.107(16) . ?
In1 O5 2.145(7) . ?
In1 O2 2.156(4) 4_576 ?
In1 O2 2.156(4) 27_575 ?
In1 O2 2.156(4) 26_556 ?
In1 O2 2.156(4) . ?
In1 O4A 2.22(2) 27_575 ?
In1 O4A 2.22(2) . ?
Tb1 O1 2.292(8) . ?
Tb1 O1 2.292(8) 2_675 ?
Tb1 O1 2.292(8) 28_655 ?
Tb1 O1 2.292(8) 27_575 ?
Tb1 O1A 2.330(7) . ?
Tb1 O1A 2.330(7) 2_675 ?
Tb1 O1A 2.330(7) 27_575 ?
Tb1 O1A 2.330(7) 28_655 ?
Tb1 O4 2.414(9) . ?
Tb1 O4 2.414(9) 25_676 ?
Tb1 O3 2.4372(4) . ?
Tb1 O4A 2.463(13) . ?
O1 C1 1.256(15) . ?
O1A C1A 1.256(16) . ?
O2 C1A 1.263(14) . ?
O2 C1 1.285(14) . ?
O3 H3B 0.8501 . ?
O3 H3C 0.8501 . ?
O4 Tb1 2.414(9) 25_676 ?
O4A O4A 1.16(4) 27_575 ?
O4A Tb1 2.463(13) 25_676 ?
O5 H5 0.8500 . ?
N1 C8 1.353(18) . ?
N1 C5 1.389(14) . ?
N1 H1 0.8600 . ?
N1A C8A 1.366(17) . ?
N1A C5A 1.407(13) . ?
N1A H1A 0.8600 . ?
N2 C8 1.32(2) 6_566 ?
N2 C8 1.364(18) . ?
N2A C8A 1.31(2) 6_566 ?
N2A C8A 1.334(18) . ?
C1 C2 1.486(13) . ?
C1A C2A 1.494(13) . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C7 C6 1.3900 . ?
C7 H7 0.9300 . ?
C6 C5 1.3900 . ?
C6 H6 0.9300 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C3 H3A 0.9300 . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9300 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C8 N2 1.32(2) 12_665 ?
C8A N2A 1.31(2) 12_665 ?

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
O4 In1 O5 180.0 . . ?
O4 In1 O2 93.98(11) . 4_576 ?
O5 In1 O2 86.02(11) . 4_576 ?
O4 In1 O2 93.98(11) . 27_575 ?
O5 In1 O2 86.02(11) . 27_575 ?
O2 In1 O2 88.2(2) 4_576 27_575 ?
O4 In1 O2 93.98(11) . 26_556 ?
O5 In1 O2 86.02(11) . 26_556 ?
O2 In1 O2 91.2(2) 4_576 26_556 ?
O2 In1 O2 172.0(2) 27_575 26_556 ?
O4 In1 O2 93.98(11) . . ?
O5 In1 O2 86.02(11) . . ?
O2 In1 O2 172.0(2) 4_576 . ?
O2 In1 O2 91.2(2) 27_575 . ?
O2 In1 O2 88.2(2) 26_556 . ?
O5 In1 O4A 164.8(6) . 27_575 ?
O2 In1 O4A 83.1(4) 4_576 27_575 ?
O2 In1 O4A 83.1(4) 27_575 27_575 ?
O2 In1 O4A 104.7(4) 26_556 27_575 ?
O2 In1 O4A 104.7(4) . 27_575 ?
O5 In1 O4A 164.8(6) . . ?
O2 In1 O4A 104.7(4) 4_576 . ?
O2 In1 O4A 104.7(4) 27_575 . ?
O2 In1 O4A 83.1(4) 26_556 . ?
O2 In1 O4A 83.1(4) . . ?
O4A In1 O4A 30.3(11) 27_575 . ?
O1 Tb1 O1 176.6(6) . 2_675 ?
O1 Tb1 O1 77.4(4) . 28_655 ?
O1 Tb1 O1 102.5(4) 2_675 28_655 ?
O1 Tb1 O1 102.5(4) . 27_575 ?
O1 Tb1 O1 77.4(4) 2_675 27_575 ?
O1 Tb1 O1 176.6(6) 28_655 27_575 ?
O1A Tb1 O1A 137.7(4) . 2_675 ?
O1A Tb1 O1A 49.6(5) . 27_575 ?
O1A Tb1 O1A 112.8(5) 2_675 27_575 ?
O1A Tb1 O1A 112.8(5) . 28_655 ?
O1A Tb1 O1A 49.6(5) 2_675 28_655 ?
O1A Tb1 O1A 137.7(4) 27_575 28_655 ?
O1 Tb1 O4 70.8(3) . . ?
O1 Tb1 O4 112.2(3) 2_675 . ?
O1 Tb1 O4 112.2(3) 28_655 . ?
O1 Tb1 O4 70.8(3) 27_575 . ?
O1 Tb1 O4 112.2(3) . 25_676 ?
O1 Tb1 O4 70.8(3) 2_675 25_676 ?
O1 Tb1 O4 70.8(3) 28_655 25_676 ?
O1 Tb1 O4 112.2(3) 27_575 25_676 ?
O4 Tb1 O4 68.8(6) . 25_676 ?
O1 Tb1 O3 79.4(3) . . ?
O1 Tb1 O3 97.3(3) 2_675 . ?
O1 Tb1 O3 79.4(3) 28_655 . ?
O1 Tb1 O3 97.3(3) 27_575 . ?
O4 Tb1 O3 143.9(3) . . ?
O4 Tb1 O3 143.9(3) 25_676 . ?
O1A Tb1 O4A 75.2(5) . . ?
O1A Tb1 O4A 147.1(5) 2_675 . ?
O1A Tb1 O4A 86.7(5) 27_575 . ?
O1A Tb1 O4A 129.9(5) 28_655 . ?
C1 O1 Tb1 142.0(8) . . ?
C1A O1A Tb1 144.9(8) . . ?
C1A O2 In1 128.7(6) . . ?
C1 O2 In1 126.8(6) . . ?
Tb1 O3 H3B 108.5 . . ?
Tb1 O3 H3C 115.2 . . ?
H3B O3 H3C 108.5 . . ?
In1 O4 Tb1 124.4(3) . . ?
In1 O4 Tb1 124.4(3) . 25_676 ?
Tb1 O4 Tb1 111.2(6) . 25_676 ?
O4A O4A In1 74.8(6) 27_575 . ?
O4A O4A Tb1 76.3(5) 27_575 . ?
In1 O4A Tb1 117.3(5) . . ?
O4A O4A Tb1 76.3(5) 27_575 25_676 ?
In1 O4A Tb1 117.3(5) . 25_676 ?
Tb1 O4A Tb1 107.9(8) . 25_676 ?
In1 O5 H5 121.8 . . ?
C8 N1 C5 129.6(13) . . ?
C8 N1 H1 115.2 . . ?
C5 N1 H1 115.2 . . ?
C8A N1A C5A 130.2(11) . . ?
C8A N1A H1A 114.9 . . ?
C5A N1A H1A 114.9 . . ?
C8 N2 C8 114.0(15) 6_566 . ?
C8A N2A C8A 113.7(16) 6_566 . ?
O1 C1 O2 126.6(11) . . ?
O1 C1 C2 117.0(11) . . ?
O2 C1 C2 116.3(10) . . ?
O1A C1A O2 123.3(10) . . ?
O1A C1A C2A 118.0(11) . . ?
O2 C1A C2A 118.6(10) . . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 120.4(8) . . ?
C3 C2 C1 119.6(8) . . ?
C2 C7 C6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
N1 C5 C6 114.4(9) . . ?
N1 C5 C4 125.3(8) . . ?
C6 C5 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A C1A 118.8(8) . . ?
C7A C2A C1A 121.2(8) . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3AA 120.0 . . ?
C4A C3A H3AA 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A N1A 124.6(7) . . ?
C6A C5A N1A 115.2(7) . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
N2 C8 N1 120.5(14) 12_665 . ?
N2 C8 N2 126.0(15) 12_665 . ?
N1 C8 N2 113.5(13) . . ?
N2A C8A N2A 126.2(16) 12_665 . ?
N2A C8A N1A 120.5(14) 12_665 . ?
N2A C8A N1A 113.3(13) . . ?

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
Tb1 O1 C1 O2 -47(2) . . . . ?
Tb1 O1 C1 C2 134.3(13) . . . . ?
In1 O2 C1 O1 -1.0(19) . . . . ?
In1 O2 C1 C2 177.7(8) . . . . ?
Tb1 O1A C1A O2 44(2) . . . . ?
Tb1 O1A C1A C2A -135.4(13) . . . . ?
In1 O2 C1A O1A 6.6(18) . . . . ?
In1 O2 C1A C2A -174.4(8) . . . . ?
O1 C1 C2 C7 -10.2(16) . . . . ?
O2 C1 C2 C7 170.9(9) . . . . ?
O1 C1 C2 C3 170.4(11) . . . . ?
O2 C1 C2 C3 -8.5(17) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 -179.4(12) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C8 N1 C5 C6 165.0(15) . . . . ?
C8 N1 C5 C4 -9(2) . . . . ?
C7 C6 C5 N1 -174.0(12) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
N1 C5 C4 C3 173.3(14) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 179.5(12) . . . . ?
O1A C1A C2A C3A -170.3(10) . . . . ?
O2 C1A C2A C3A 10.7(16) . . . . ?
O1A C1A C2A C7A 10.1(17) . . . . ?
O2 C1A C2A C7A -168.9(9) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C1A C2A C3A C4A -179.6(11) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A N1A 174.1(12) . . . . ?
C8A N1A C5A C4A -2(2) . . . . ?
C8A N1A C5A C6A 172.0(13) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
N1A C5A C6A C7A -174.7(11) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C1A C2A C7A C6A 179.6(11) . . . . ?
C5 N1 C8 N2 -7(3) . . . 12_665 ?
C5 N1 C8 N2 175.5(16) . . . . ?
C8 N2 C8 N2 -3(3) 6_566 . . 12_665 ?
C8 N2 C8 N1 173.9(9) 6_566 . . . ?
C8A N2A C8A N2A -5(3) 6_566 . . 12_665 ?
C8A N2A C8A N1A 177.2(9) 6_566 . . . ?
C5A N1A C8A N2A -1(3) . . . 12_665 ?
C5A N1A C8A N2A 177.9(15) . . . . ?

_refine_diff_density_max         1.647
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.114




