# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ud20-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2427032'
loop_
_audit_author_name
_audit_author_address
'Pavel Demakov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2025-02-26 deposited with the CCDC.	2025-05-26 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            'C28 H52 N6 O16 Tb2'
_chemical_formula_weight         1046.59

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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.5916(3)
_cell_length_b                   10.6052(5)
_cell_length_c                   11.5225(4)
_cell_angle_alpha                113.549(4)
_cell_angle_beta                 95.905(3)
_cell_angle_gamma                115.253(4)
_cell_volume                     1013.11(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8749
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.79

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    3.533
_shelx_estimated_absorpt_T_min   0.355
_shelx_estimated_absorpt_T_max   0.553
_exptl_absorpt_correction_T_min  0.71741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            14616
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3718
_reflns_number_gt                3472
_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.
 
 _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       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_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)+(0.0384P)²+1.5546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3718
_refine_ls_number_parameters     323
_refine_ls_number_restraints     435
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.005
_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
Tb01 Tb 0.57129(2) 0.91929(2) 0.84484(2) 0.01630(9) Uani 1 1 d . . . . .
O1M O 0.3366(3) 0.8762(4) 0.7586(3) 0.0265(8) Uani 1 1 d D . . . .
H1M H 0.284(4) 0.833(6) 0.6779(15) 0.032 Uiso 1 1 d D U . . .
H2M H 0.291(4) 0.907(6) 0.809(3) 0.032 Uiso 1 1 d D U . . .
O11 O 0.5253(8) 0.6633(7) 0.7620(4) 0.0201(9) Uani 0.823(19) 1 d D U P A 1
N11 N 0.5138(6) 0.5808(6) 0.6295(5) 0.0181(9) Uani 0.823(19) 1 d D U P A 1
C11 C 0.5219(9) 0.6608(9) 0.5615(8) 0.0205(10) Uani 0.823(19) 1 d D U P A 1
O12 O 0.5345(7) 0.7941(6) 0.6119(7) 0.0192(9) Uani 0.823(19) 1 d D U P A 1
O11' O 0.501(3) 0.779(3) 0.604(3) 0.0184(15) Uani 0.177(19) 1 d D U P A 2
N11' N 0.496(3) 0.634(3) 0.548(3) 0.0192(13) Uani 0.177(19) 1 d D U P A 2
C11' C 0.546(4) 0.610(3) 0.6471(18) 0.0195(12) Uani 0.177(19) 1 d D U P A 2
O12' O 0.573(3) 0.693(3) 0.7687(19) 0.0182(15) Uani 0.177(19) 1 d D U P A 2
C12 C 0.4977(5) 0.4282(5) 0.5882(4) 0.0244(8) Uani 1 1 d D U . . .
C13 C 0.3553(6) 0.3255(6) 0.6073(5) 0.0423(13) Uani 1 1 d . U . . .
H13A H 0.343733 0.220672 0.583579 0.063 Uiso 1 1 calc R U . . .
H13B H 0.270132 0.311132 0.549332 0.063 Uiso 1 1 calc R U . . .
H13C H 0.361397 0.379421 0.701138 0.063 Uiso 1 1 calc R U . . .
C14 C 0.6306(6) 0.4426(6) 0.6701(5) 0.0400(13) Uani 1 1 d . U . . .
H14A H 0.611327 0.335408 0.648401 0.060 Uiso 1 1 calc R U . . .
H14B H 0.647731 0.504529 0.765926 0.060 Uiso 1 1 calc R U . . .
H14C H 0.718320 0.497136 0.648754 0.060 Uiso 1 1 calc R U . . .
O21 O 0.796(3) 0.972(4) 0.818(3) 0.0203(14) Uani 0.16(2) 1 d D U P A 1
N21 N 0.904(3) 0.987(4) 0.909(2) 0.0199(12) Uani 0.16(2) 1 d D U P A 1
C21 C 0.870(4) 1.017(5) 1.025(3) 0.0197(11) Uani 0.16(2) 1 d D U P A 1
O22 O 0.755(3) 1.016(4) 1.036(3) 0.0190(14) Uani 0.16(2) 1 d D U P A 1
O21' O 0.7398(5) 0.9752(8) 1.0330(5) 0.0176(9) Uani 0.84(2) 1 d D U P A 2
N21' N 0.8735(6) 0.9916(7) 1.0188(5) 0.0179(9) Uani 0.84(2) 1 d D U P A 2
C21' C 0.9012(9) 1.0134(10) 0.9148(6) 0.0196(10) Uani 0.84(2) 1 d D U P A 2
O22' O 0.8166(6) 1.0196(8) 0.8379(5) 0.0212(9) Uani 0.84(2) 1 d D U P A 2
C22 C 0.9575(5) 0.9791(6) 1.1133(4) 0.0259(8) Uani 1 1 d D U . . .
C23 C 0.8642(6) 0.8153(7) 1.1026(6) 0.0452(13) Uani 1 1 d . U . . .
H23A H 0.920311 0.805417 1.168220 0.068 Uiso 1 1 calc R U . . .
H23B H 0.839614 0.730343 1.012035 0.068 Uiso 1 1 calc R U . . .
H23C H 0.772871 0.805255 1.120527 0.068 Uiso 1 1 calc R U . . .
C24 C 1.0032(6) 1.1118(8) 1.2547(5) 0.0468(14) Uani 1 1 d . U . . .
H24A H 1.066289 1.104322 1.316919 0.070 Uiso 1 1 calc R U . . .
H24B H 0.914824 1.101158 1.279463 0.070 Uiso 1 1 calc R U . . .
H24C H 1.057894 1.215918 1.259061 0.070 Uiso 1 1 calc R U . . .
O31 O 0.4356(3) 0.8497(3) 0.9839(3) 0.0161(6) Uani 1 1 d . . . . .
C31 C 0.4056(5) 0.7747(5) 1.0498(4) 0.0205(10) Uani 1 1 d . . . . .
O32 O 0.3686(4) 0.8255(4) 1.1511(3) 0.0300(8) Uani 1 1 d . . . . .
C32 C 0.4195(6) 0.6302(6) 1.0092(5) 0.0337(12) Uani 1 1 d . . . . .
H32A H 0.462647 0.631557 1.089407 0.050 Uiso 1 1 calc R U . . .
H32B H 0.483548 0.630583 0.953520 0.050 Uiso 1 1 calc R U . . .
H32C H 0.321478 0.533400 0.957884 0.050 Uiso 1 1 calc R U . . .
O1G O 0.1336(4) 0.7218(5) 0.5206(3) 0.0394(9) Uani 1 1 d . U . . .
C1G C 0.2628(6) 0.8740(6) 0.4220(5) 0.0354(12) Uani 1 1 d . U . . .
H1GA H 0.316234 0.841643 0.362874 0.053 Uiso 1 1 calc R U . . .
H1GB H 0.331463 0.949424 0.514062 0.053 Uiso 1 1 calc R U . . .
H1GC H 0.219753 0.925725 0.392057 0.053 Uiso 1 1 calc R U . . .
C2G C 0.1417(5) 0.7287(6) 0.4175(4) 0.0241(10) Uani 1 1 d . U . . .
N1G N 0.0422(4) 0.6076(5) 0.2983(4) 0.0306(9) Uani 1 1 d . U . . .
C3G C 0.0484(6) 0.5986(7) 0.1714(5) 0.0411(13) Uani 1 1 d . U . . .
H3G1 H 0.120782 0.704292 0.186168 0.062 Uiso 1 1 calc R U . . .
H3G2 H -0.049205 0.564137 0.116566 0.062 Uiso 1 1 calc R U . . .
H3G3 H 0.077936 0.521207 0.124809 0.062 Uiso 1 1 calc R U . . .
C4G C -0.0761(6) 0.4637(7) 0.2907(6) 0.0473(15) Uani 1 1 d . U . . .
H4GA H -0.086273 0.368172 0.216894 0.071 Uiso 1 1 calc R U . . .
H4GB H -0.169340 0.462553 0.274974 0.071 Uiso 1 1 calc R U . . .
H4GC H -0.051745 0.463994 0.375291 0.071 Uiso 1 1 calc R 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
Tb01 O12' 2.21(2) . ?
Tb01 O21 2.28(3) . ?
Tb01 O11 2.286(5) . ?
Tb01 O22 2.30(3) . ?
Tb01 O21' 2.348(5) . ?
Tb01 O1M 2.352(3) . ?
Tb01 O12 2.369(7) . ?
Tb01 O22' 2.375(5) . ?
Tb01 O31 2.385(3) . ?
Tb01 O11' 2.41(3) . ?
Tb01 O32 2.481(3) 2_677 ?
Tb01 O31 2.494(3) 2_677 ?
O1M H1M 0.847(10) . ?
O1M H2M 0.849(10) . ?
O11 N11 1.383(6) . ?
N11 C11 1.351(5) . ?
N11 C12 1.417(6) . ?
C11 O12 1.233(7) . ?
C11 C12 1.539(9) 2_666 ?
O11' N11' 1.382(10) . ?
N11' C11' 1.370(8) . ?
N11' C12 1.46(3) 2_666 ?
C11' O12' 1.241(10) . ?
C11' C12 1.57(3) . ?
C12 C14 1.525(7) . ?
C12 C13 1.538(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O21 N21 1.380(10) . ?
N21 C21 1.371(9) . ?
N21 C22 1.43(3) 2_777 ?
C21 O22 1.237(10) . ?
C21 C22 1.58(3) . ?
O21' N21' 1.386(6) . ?
N21' C21' 1.346(5) . ?
N21' C22 1.420(6) . ?
C21' O22' 1.236(6) . ?
C21' C22 1.539(9) 2_777 ?
C22 C24 1.514(7) . ?
C22 C23 1.532(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O31 C31 1.275(5) . ?
C31 O32 1.257(5) . ?
C31 C32 1.491(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1G C2G 1.228(6) . ?
C1G C2G 1.503(7) . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?
C2G N1G 1.336(6) . ?
N1G C3G 1.438(6) . ?
N1G C4G 1.465(7) . ?
C3G H3G1 0.9800 . ?
C3G H3G2 0.9800 . ?
C3G H3G3 0.9800 . ?
C4G H4GA 0.9800 . ?
C4G H4GB 0.9800 . ?
C4G H4GC 0.9800 . ?

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
O21 Tb01 O11 83.6(9) . . ?
O21 Tb01 O22 65.6(9) . . ?
O11 Tb01 O22 93.2(8) . . ?
O12' Tb01 O21' 79.2(6) . . ?
O12' Tb01 O1M 112.0(8) . . ?
O21 Tb01 O1M 146.3(6) . . ?
O11 Tb01 O1M 102.0(2) . . ?
O22 Tb01 O1M 145.4(7) . . ?
O21' Tb01 O1M 144.88(14) . . ?
O21 Tb01 O12 71.9(6) . . ?
O11 Tb01 O12 67.87(18) . . ?
O22 Tb01 O12 135.1(7) . . ?
O1M Tb01 O12 79.50(17) . . ?
O12' Tb01 O22' 81.8(9) . . ?
O21' Tb01 O22' 67.21(17) . . ?
O1M Tb01 O22' 145.00(14) . . ?
O12' Tb01 O31 89.8(7) . . ?
O21 Tb01 O31 139.2(6) . . ?
O11 Tb01 O31 82.08(16) . . ?
O22 Tb01 O31 77.2(7) . . ?
O21' Tb01 O31 72.53(15) . . ?
O1M Tb01 O31 74.31(11) . . ?
O12 Tb01 O31 134.62(17) . . ?
O22' Tb01 O31 139.72(13) . . ?
O12' Tb01 O11' 67.9(9) . . ?
O21' Tb01 O11' 139.2(6) . . ?
O1M Tb01 O11' 72.8(7) . . ?
O22' Tb01 O11' 84.4(7) . . ?
O31 Tb01 O11' 128.5(8) . . ?
O12' Tb01 O32 152.0(7) . 2_677 ?
O21 Tb01 O32 85.4(8) . 2_677 ?
O11 Tb01 O32 157.92(15) . 2_677 ?
O22 Tb01 O32 99.7(9) . 2_677 ?
O21' Tb01 O32 108.89(18) . 2_677 ?
O1M Tb01 O32 77.26(12) . 2_677 ?
O12 Tb01 O32 90.51(16) . 2_677 ?
O22' Tb01 O32 77.24(17) . 2_677 ?
O31 Tb01 O32 118.18(10) . 2_677 ?
O11' Tb01 O32 91.5(7) . 2_677 ?
O21 Tb01 O31 116.0(8) . 2_677 ?
O11 Tb01 O31 149.44(16) . 2_677 ?
O22 Tb01 O31 76.1(7) . 2_677 ?
O1M Tb01 O31 75.06(10) . 2_677 ?
O12 Tb01 O31 138.45(16) . 2_677 ?
O31 Tb01 O31 67.73(11) . 2_677 ?
O32 Tb01 O31 52.27(10) 2_677 2_677 ?
Tb01 O1M H1M 130(3) . . ?
Tb01 O1M H2M 122(3) . . ?
H1M O1M H2M 108(2) . . ?
N11 O11 Tb01 118.1(4) . . ?
C11 N11 O11 114.3(5) . . ?
C11 N11 C12 130.7(6) . . ?
O11 N11 C12 115.0(5) . . ?
O12 C11 N11 123.0(8) . . ?
O12 C11 C12 120.2(6) . 2_666 ?
N11 C11 C12 116.7(6) . 2_666 ?
C11 O12 Tb01 116.3(6) . . ?
N11' O11' Tb01 116(2) . . ?
C11' N11' O11' 110(3) . . ?
O12' C11' N11' 125(3) . . ?
O12' C11' C12 119(2) . . ?
N11' C11' C12 109.8(16) . . ?
C11' O12' Tb01 120(2) . . ?
N11 C12 N11' 107.9(9) . 2_666 ?
N11 C12 C14 110.9(4) . . ?
N11' C12 C14 103.8(11) 2_666 . ?
N11 C12 C13 107.6(4) . . ?
N11' C12 C13 116.1(11) 2_666 . ?
C14 C12 C13 110.4(4) . . ?
N11 C12 C11 112.5(4) . 2_666 ?
C14 C12 C11 108.7(4) . 2_666 ?
C13 C12 C11 106.5(4) . 2_666 ?
N11' C12 C11' 108.9(11) 2_666 . ?
C14 C12 C11' 100.7(11) . . ?
C13 C12 C11' 115.2(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N21 O21 Tb01 121(2) . . ?
C21 N21 O21 108(3) . . ?
C21 N21 C22 130(2) . 2_777 ?
O21 N21 C22 118(2) . 2_777 ?
O22 C21 N21 123(3) . . ?
O22 C21 C22 123(3) . . ?
N21 C21 C22 109.2(16) . . ?
C21 O22 Tb01 119(2) . . ?
N21' O21' Tb01 115.2(4) . . ?
C21' N21' O21' 114.4(5) . . ?
C21' N21' C22 130.2(6) . . ?
O21' N21' C22 115.4(5) . . ?
O22' C21' N21' 123.7(8) . . ?
C21' O22' Tb01 115.1(5) . . ?
N21' C22 C24 111.3(5) . . ?
N21 C22 C24 102.8(12) 2_777 . ?
N21' C22 C23 108.5(4) . . ?
N21 C22 C23 116.4(13) 2_777 . ?
C24 C22 C23 110.2(5) . . ?
N21 C22 C21' 9.9(14) 2_777 2_777 ?
C24 C22 C21' 107.8(4) . 2_777 ?
C23 C22 C21' 106.5(5) . 2_777 ?
N21 C22 C21 109.2(13) 2_777 . ?
C24 C22 C21 103.2(13) . . ?
C23 C22 C21 113.8(17) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 O31 Tb01 147.7(3) . . ?
C31 O31 Tb01 93.0(2) . 2_677 ?
Tb01 O31 Tb01 112.27(11) . 2_677 ?
O32 C31 O31 119.9(4) . . ?
O32 C31 C32 120.1(4) . . ?
O31 C31 C32 119.9(4) . . ?
O32 C31 Tb01 59.9(2) . 2_677 ?
O31 C31 Tb01 60.6(2) . 2_677 ?
C32 C31 Tb01 170.5(3) . 2_677 ?
C31 O32 Tb01 94.1(3) . 2_677 ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2G C1G H1GA 109.5 . . ?
C2G C1G H1GB 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
C2G C1G H1GC 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
O1G C2G N1G 120.9(4) . . ?
O1G C2G C1G 121.0(4) . . ?
N1G C2G C1G 118.1(4) . . ?
C2G N1G C3G 125.1(4) . . ?
C2G N1G C4G 119.3(4) . . ?
C3G N1G C4G 115.3(4) . . ?
N1G C3G H3G1 109.5 . . ?
N1G C3G H3G2 109.5 . . ?
H3G1 C3G H3G2 109.5 . . ?
N1G C3G H3G3 109.5 . . ?
H3G1 C3G H3G3 109.5 . . ?
H3G2 C3G H3G3 109.5 . . ?
N1G C4G H4GA 109.5 . . ?
N1G C4G H4GB 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
N1G C4G H4GC 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 109.5 . . ?

_refine_diff_density_max         1.315
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.139


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_ud22-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2427033'
loop_
_audit_author_name
_audit_author_address
'Pavel Demakov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2025-02-26 deposited with the CCDC.	2025-05-26 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            'C24 H46 N4 O16 Tb2'
_chemical_formula_weight         964.49

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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.7692(4)
_cell_length_b                   10.1377(4)
_cell_length_c                   10.6609(6)
_cell_angle_alpha                72.938(4)
_cell_angle_beta                 72.646(4)
_cell_angle_gamma                63.374(4)
_cell_volume                     884.97(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5071
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.73

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.034
_shelx_estimated_absorpt_T_min   0.530
_shelx_estimated_absorpt_T_max   0.688
_exptl_absorpt_correction_T_min  0.99230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            7595
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3886
_reflns_number_gt                3537
_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.
 
 _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       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_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)+(0.0173P)²+1.2081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3886
_refine_ls_number_parameters     328
_refine_ls_number_restraints     503
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.005
_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
Tb1 Tb 0.16797(2) 0.42780(2) 0.34181(2) 0.01458(6) Uani 1 1 d . . . . .
O1M O -0.0574(3) 0.6040(3) 0.2571(3) 0.0303(6) Uani 1 1 d D . . . .
H1M H -0.135(3) 0.650(4) 0.312(3) 0.036 Uiso 1 1 d D U . . .
H2M H -0.081(4) 0.623(4) 0.1821(19) 0.036 Uiso 1 1 d D U . . .
O11 O 0.3310(17) 0.5457(15) 0.2486(15) 0.0155(17) Uani 0.377(7) 1 d D U P A 1
N11 N 0.406(2) 0.5241(13) 0.1208(17) 0.0120(14) Uani 0.377(7) 1 d D U P A 1
C11 C 0.3482(18) 0.4659(19) 0.0642(18) 0.0150(15) Uani 0.377(7) 1 d D U P A 1
O12 O 0.246(2) 0.430(2) 0.107(3) 0.0149(18) Uani 0.377(7) 1 d . U P A 1
C11' C 0.4044(17) 0.5371(10) 0.1200(12) 0.0129(12) Uani 0.623(7) 1 d D U P A 2
N11' N 0.3713(8) 0.4717(10) 0.0499(9) 0.0184(13) Uani 0.623(7) 1 d D U P A 2
O11' O 0.2378(12) 0.4460(14) 0.103(2) 0.0162(13) Uani 0.623(7) 1 d D U P A 2
O12' O 0.3087(10) 0.5731(8) 0.2360(9) 0.0157(12) Uani 0.623(7) 1 d . U P A 2
C12 C 0.5413(4) 0.5733(4) 0.0780(3) 0.0182(6) Uani 1 1 d D U . . .
C13 C 0.6417(4) 0.4900(4) 0.1862(4) 0.0264(8) Uani 1 1 d . U . . .
H13A H 0.736883 0.509770 0.157657 0.040 Uiso 1 1 calc R U . . .
H13B H 0.669756 0.381783 0.199488 0.040 Uiso 1 1 calc R U . . .
H13C H 0.582426 0.525248 0.270306 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4792(4) 0.7441(4) 0.0626(4) 0.0253(8) Uani 1 1 d . U . . .
H14A H 0.567036 0.774478 0.040570 0.038 Uiso 1 1 calc R U . . .
H14B H 0.411630 0.774392 0.146708 0.038 Uiso 1 1 calc R U . . .
H14C H 0.419249 0.792693 -0.009225 0.038 Uiso 1 1 calc R U . . .
O21 O 0.2672(6) 0.2743(6) 0.5322(5) 0.0185(9) Uani 0.92(2) 1 d D U P A 1
N21 N 0.3853(5) 0.1377(5) 0.5140(4) 0.0165(8) Uani 0.92(2) 1 d D U P A 1
C21 C 0.4490(8) 0.1170(9) 0.3910(7) 0.0163(9) Uani 0.92(2) 1 d D U P A 1
O22 O 0.4020(7) 0.2197(6) 0.2933(5) 0.0201(10) Uani 0.92(2) 1 d . U P A 1
O21' O 0.424(8) 0.236(7) 0.296(7) 0.015(2) Uani 0.08(2) 1 d D U P A 2
C21' C 0.384(6) 0.152(6) 0.526(5) 0.0155(18) Uani 0.08(2) 1 d D U P A 2
N21' N 0.454(8) 0.123(9) 0.405(6) 0.0163(19) Uani 0.08(2) 1 d D U P A 2
O22' O 0.286(7) 0.302(7) 0.519(7) 0.015(2) Uani 0.08(2) 1 d . U P A 2
C22 C 0.4177(4) 0.0284(4) 0.6388(3) 0.0168(6) Uani 1 1 d D U . . .
C23 C 0.4655(4) 0.0904(4) 0.7254(4) 0.0245(8) Uani 1 1 d . U . . .
H23A H 0.490280 0.016155 0.806971 0.037 Uiso 1 1 calc R U . . .
H23B H 0.379320 0.183135 0.749258 0.037 Uiso 1 1 calc R U . . .
H23C H 0.557526 0.111799 0.675465 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2715(4) -0.0038(4) 0.7104(4) 0.0256(8) Uani 1 1 d . U . . .
H24A H 0.291389 -0.076565 0.793685 0.038 Uiso 1 1 calc R U . . .
H24B H 0.245755 -0.045054 0.652370 0.038 Uiso 1 1 calc R U . . .
H24C H 0.183994 0.089668 0.730890 0.038 Uiso 1 1 calc R U . . .
O31 O 0.0679(3) 0.5975(2) 0.4873(2) 0.0188(5) Uani 1 1 d . . . . .
C31 C 0.0521(4) 0.7096(4) 0.5310(4) 0.0262(8) Uani 1 1 d . . . . .
O32 O -0.0564(3) 0.7561(3) 0.6254(3) 0.0338(7) Uani 1 1 d . . . . .
C32 C 0.1683(6) 0.7799(6) 0.4681(5) 0.0506(13) Uani 1 1 d . . . . .
H32A H 0.121240 0.884039 0.481352 0.076 Uiso 1 1 calc R U . . .
H32B H 0.199366 0.778118 0.372103 0.076 Uiso 1 1 calc R U . . .
H32C H 0.260343 0.723474 0.509664 0.076 Uiso 1 1 calc R U . . .
O1G O -0.100(2) 0.6744(17) 0.007(3) 0.035(2) Uani 0.377(7) 1 d D U P A 1
H1G H -0.177(11) 0.651(17) 0.004(15) 0.052 Uiso 0.377(7) 1 d D U P A 1
C1G C -0.0299(13) 0.7695(12) -0.0804(13) 0.0440(19) Uani 0.377(7) 1 d D U P A 1
H1GA H 0.027138 0.727867 -0.163102 0.053 Uiso 0.377(7) 1 calc R U P A 1
H1GB H 0.047968 0.769087 -0.038343 0.053 Uiso 0.377(7) 1 calc R U P A 1
C2G C -0.1359(17) 0.9242(13) -0.1173(15) 0.059(3) Uani 0.377(7) 1 d D U P A 1
H2G1 H -0.222725 0.925885 -0.146730 0.088 Uiso 0.377(7) 1 calc R U P A 1
H2G2 H -0.079821 0.977358 -0.190236 0.088 Uiso 0.377(7) 1 calc R U P A 1
H2G3 H -0.176682 0.973584 -0.039766 0.088 Uiso 0.377(7) 1 calc R U P A 1
O1G' O -0.1235(14) 0.6958(10) 0.0084(16) 0.0320(17) Uani 0.623(7) 1 d D U P A 2
H1G' H -0.129(9) 0.640(9) -0.040(8) 0.048 Uiso 0.623(7) 1 d D U P A 2
C1G' C -0.1616(8) 0.8426(8) -0.0673(8) 0.0407(14) Uani 0.623(7) 1 d D U P A 2
H1GC H -0.257813 0.911984 -0.018391 0.049 Uiso 0.623(7) 1 calc R U P A 2
H1GD H -0.182651 0.845366 -0.153504 0.049 Uiso 0.623(7) 1 calc R U P A 2
C2G' C -0.0348(10) 0.8930(10) -0.0931(10) 0.063(2) Uani 0.623(7) 1 d D U P A 2
H2G4 H 0.001957 0.869481 -0.009927 0.095 Uiso 0.623(7) 1 calc R U P A 2
H2G5 H -0.073143 1.001662 -0.126377 0.095 Uiso 0.623(7) 1 calc R U P A 2
H2G6 H 0.051596 0.841398 -0.160134 0.095 Uiso 0.623(7) 1 calc R 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
Tb1 O11 2.240(17) . ?
Tb1 O22' 2.26(6) . ?
Tb1 O12' 2.291(10) . ?
Tb1 O21 2.334(4) . ?
Tb1 O31 2.340(2) . ?
Tb1 O22 2.358(5) . ?
Tb1 O1M 2.360(2) . ?
Tb1 O12 2.38(4) . ?
Tb1 O21' 2.40(7) . ?
Tb1 O11' 2.40(2) . ?
Tb1 O32 2.449(3) 2_566 ?
Tb1 O31 2.539(2) 2_566 ?
O1M H1M 0.843(10) . ?
O1M H2M 0.841(10) . ?
O11 N11 1.370(11) . ?
N11 C11 1.318(8) . ?
N11 C12 1.52(2) . ?
C11 O12 1.13(2) . ?
C11 C12 1.617(18) 2_665 ?
C11' N11' 1.315(6) . ?
C11' O12' 1.344(11) . ?
C11' C12 1.453(18) . ?
N11' O11' 1.367(11) . ?
N11' C12 1.455(10) 2_665 ?
C12 C14 1.531(5) . ?
C12 C13 1.538(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O21 N21 1.371(6) . ?
N21 C21 1.307(5) . ?
N21 C22 1.473(4) . ?
C21 O22 1.265(5) . ?
C21 C22 1.509(9) 2_656 ?
O21' N21' 1.369(11) . ?
C21' N21' 1.312(9) . ?
C21' O22' 1.38(8) . ?
C21' C22 1.45(2) . ?
N21' C22 1.58(8) 2_656 ?
C22 C23 1.524(5) . ?
C22 C24 1.533(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O31 C31 1.282(4) . ?
C31 O32 1.246(4) . ?
C31 C32 1.495(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1G C1G 1.397(11) . ?
O1G H1G 0.89(2) . ?
C1G C2G 1.453(10) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9800 . ?
O1G' C1G' 1.407(9) . ?
O1G' H1G' 0.89(2) . ?
C1G' C2G' 1.468(8) . ?
C1G' H1GC 0.9900 . ?
C1G' H1GD 0.9900 . ?
C2G' H2G4 0.9800 . ?
C2G' H2G5 0.9800 . ?
C2G' H2G6 0.9800 . ?

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
O22' Tb1 O12' 99.2(17) . . ?
O11 Tb1 O21 101.9(4) . . ?
O11 Tb1 O31 82.0(4) . . ?
O22' Tb1 O31 74.5(16) . . ?
O12' Tb1 O31 80.1(2) . . ?
O21 Tb1 O31 78.12(14) . . ?
O11 Tb1 O22 80.6(4) . . ?
O21 Tb1 O22 66.97(17) . . ?
O31 Tb1 O22 136.38(17) . . ?
O11 Tb1 O1M 100.8(3) . . ?
O22' Tb1 O1M 149.0(16) . . ?
O12' Tb1 O1M 93.62(19) . . ?
O21 Tb1 O1M 145.77(15) . . ?
O31 Tb1 O1M 80.13(8) . . ?
O22 Tb1 O1M 142.46(16) . . ?
O11 Tb1 O12 69.6(7) . . ?
O21 Tb1 O12 136.0(4) . . ?
O31 Tb1 O12 138.4(5) . . ?
O22 Tb1 O12 69.0(4) . . ?
O1M Tb1 O12 76.3(4) . . ?
O22' Tb1 O21' 64(2) . . ?
O12' Tb1 O21' 79.7(15) . . ?
O31 Tb1 O21' 129.7(16) . . ?
O1M Tb1 O21' 146.6(16) . . ?
O22' Tb1 O11' 137.3(16) . . ?
O12' Tb1 O11' 66.3(4) . . ?
O31 Tb1 O11' 135.3(3) . . ?
O1M Tb1 O11' 73.7(3) . . ?
O21' Tb1 O11' 73.7(16) . . ?
O11 Tb1 O32 157.6(4) . 2_566 ?
O22' Tb1 O32 92.2(16) . 2_566 ?
O12' Tb1 O32 158.8(2) . 2_566 ?
O21 Tb1 O32 83.2(2) . 2_566 ?
O31 Tb1 O32 120.41(8) . 2_566 ?
O22 Tb1 O32 81.50(19) . 2_566 ?
O1M Tb1 O32 85.41(10) . 2_566 ?
O12 Tb1 O32 91.4(6) . 2_566 ?
O21' Tb1 O32 89.4(15) . 2_566 ?
O11' Tb1 O32 93.2(4) . 2_566 ?
O11 Tb1 O31 150.3(4) . 2_566 ?
O21 Tb1 O31 75.28(16) . 2_566 ?
O31 Tb1 O31 68.49(9) . 2_566 ?
O22 Tb1 O31 122.82(16) . 2_566 ?
O1M Tb1 O31 72.27(9) . 2_566 ?
O12 Tb1 O31 132.7(6) . 2_566 ?
O32 Tb1 O31 52.06(8) 2_566 2_566 ?
Tb1 O1M H1M 117(2) . . ?
Tb1 O1M H2M 131(2) . . ?
H1M O1M H2M 111(2) . . ?
N11 O11 Tb1 113.3(14) . . ?
C11 N11 O11 115(2) . . ?
C11 N11 C12 134.8(16) . . ?
O11 N11 C12 109.8(13) . . ?
O12 C11 N11 129(3) . . ?
O12 C11 C12 120(2) . 2_665 ?
N11 C11 C12 110.6(13) . 2_665 ?
O12 C11 Tb1 49(2) . . ?
N11 C11 Tb1 80.8(13) . . ?
C12 C11 Tb1 160.5(10) 2_665 . ?
C11 O12 Tb1 110(2) . . ?
N11' C11' O12' 119.6(14) . . ?
N11' C11' C12 123.0(11) . . ?
O12' C11' C12 117.5(10) . . ?
C11' N11' O11' 115.5(14) . . ?
N11' O11' Tb1 112.3(12) . . ?
C11' O12' Tb1 115.0(9) . . ?
C11' C12 C14 105.8(4) . . ?
N11' C12 C14 110.0(4) 2_665 . ?
N11 C12 C14 109.8(5) . . ?
C11' C12 C13 108.4(4) . . ?
N11' C12 C13 110.8(4) 2_665 . ?
N11 C12 C13 106.8(5) . . ?
C14 C12 C13 112.1(3) . . ?
N11 C12 C11 114.4(7) . 2_665 ?
C14 C12 C11 105.9(7) . 2_665 ?
C13 C12 C11 108.0(6) . 2_665 ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N21 O21 Tb1 115.6(3) . . ?
C21 N21 O21 117.4(4) . . ?
C21 N21 C22 128.1(5) . . ?
O21 N21 C22 114.4(5) . . ?
O22 C21 N21 120.8(6) . . ?
O22 C21 C22 118.1(5) . 2_656 ?
N21 C21 C22 121.2(6) . 2_656 ?
C21 O22 Tb1 117.1(5) . . ?
N21' O21' Tb1 111(5) . . ?
N21' C21' O22' 111(5) . . ?
N21' C21' C22 118(5) . . ?
O22' C21' C22 131(6) . . ?
C21' N21' O21' 119(6) . . ?
C21' O22' Tb1 119(4) . . ?
N21 C22 C21 110.6(3) . 2_656 ?
C21' C22 C23 102(2) . . ?
N21 C22 C23 109.6(3) . . ?
C21 C22 C23 107.6(3) 2_656 . ?
C21' C22 C24 110.4(16) . . ?
N21 C22 C24 108.5(3) . . ?
C21 C22 C24 108.6(3) 2_656 . ?
C23 C22 C24 111.9(3) . . ?
N21 C22 N21' 106(2) . 2_656 ?
C21 C22 N21' 7(2) 2_656 2_656 ?
C23 C22 N21' 114.6(18) . 2_656 ?
C24 C22 N21' 105.9(19) . 2_656 ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 O31 Tb1 156.8(2) . . ?
C31 O31 Tb1 91.3(2) . 2_566 ?
Tb1 O31 Tb1 111.51(9) . 2_566 ?
O32 C31 O31 120.1(3) . . ?
O32 C31 C32 121.4(3) . . ?
O31 C31 C32 118.5(3) . . ?
O32 C31 Tb1 57.96(19) . 2_566 ?
O31 C31 Tb1 62.18(18) . 2_566 ?
C32 C31 Tb1 178.5(3) . 2_566 ?
C31 O32 Tb1 96.5(2) . 2_566 ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1G O1G H1G 133(10) . . ?
O1G C1G C2G 115.4(12) . . ?
O1G C1G H1GA 108.4 . . ?
C2G C1G H1GA 108.4 . . ?
O1G C1G H1GB 108.4 . . ?
C2G C1G H1GB 108.4 . . ?
H1GA C1G H1GB 107.5 . . ?
C1G C2G H2G1 109.5 . . ?
C1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
C1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
C1G' O1G' H1G' 107(6) . . ?
O1G' C1G' C2G' 111.4(8) . . ?
O1G' C1G' H1GC 109.4 . . ?
C2G' C1G' H1GC 109.4 . . ?
O1G' C1G' H1GD 109.4 . . ?
C2G' C1G' H1GD 109.4 . . ?
H1GC C1G' H1GD 108.0 . . ?
C1G' C2G' H2G4 109.5 . . ?
C1G' C2G' H2G5 109.5 . . ?
H2G4 C2G' H2G5 109.5 . . ?
C1G' C2G' H2G6 109.5 . . ?
H2G4 C2G' H2G6 109.5 . . ?
H2G5 C2G' H2G6 109.5 . . ?

_refine_diff_density_max         0.750
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.118


_exptl_crystal_preparation       Luminescent
