#------------------------------------------------------------------------------
#$Date: 2025-10-03 01:48:21 +0300 (Fri, 03 Oct 2025) $
#$Revision: 302340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/09/7250929.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7250929
loop_
_publ_author_name
'Huang, Long'
'Zhang, Qian'
'Zhang, Yang-Lu'
'Cai, Meng-Tan'
'Shi, Le'
'Yang, Jiong'
'Shao, Dong'
_publ_section_title
;
 Controlling topological diversity and magnetic properties in three
 Tb(III) metal−organic frameworks through amide ligands variation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00881F
_journal_year                    2025
_chemical_formula_moiety         'C18 H20 N2 O11 Tb, C3 H7 N O'
_chemical_formula_sum            'C21 H27 N3 O12 Tb'
_chemical_formula_weight         672.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-07-31
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-08-01 deposited with the CCDC.	2025-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.133(2)
_cell_angle_beta                 108.619(2)
_cell_angle_gamma                97.170(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4787(5)
_cell_length_b                   10.9459(5)
_cell_length_c                   12.6061(7)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.54
_cell_volume                     1296.01(12)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25900
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.210
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.794
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0245P)²+0.5992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5425
_reflns_number_total             5923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00881f2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1296.00(11)
_cod_database_code               7250929
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.767
_shelx_estimated_absorpt_t_min   0.713
_exptl_crystal_mounting_method
;
 Crystals were removed from the crystallisation vial and immediately coated
 with PDMS (polydimethylsiloxane/Dimethicone, CAS: 9006-65-9 on a glass slide.
 A suitable single crystal was selected and mounted on a glass fiber using
 vacuum silicone grease as adhesive. The glass fiber with single crystal was
 mounted on copper pin with solid paraffin. Operator: DJ_Tokyo.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-C3 \\sim O3A-C4
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O12 \\sim C19 \\sim C19A \\sim N3 \\sim C20 \\sim C21 \\sim C20A \\sim C21A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Same fragment restrains
{O12, N3, C19A, C20A, C21A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{O12, N3, C19, C20, C21}
5. Others
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=
 Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=FVAR(1)
 Sof(H3A)=Sof(O3A)=Sof(H3AA)=1-FVAR(2)
 Sof(O3)=Sof(H3)=Sof(H4)=FVAR(2)
6.a Riding coordinates:
 O3(H3), O6(H6), O9(H9), O3A(H3AA)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C8(H8), C11(H11), C13(H13), C16(H16), C19(H19), C19A(H19A)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C20A(H20D,H20E,H20F),
 C21A(H21D,H21E,H21F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.40177(2) 0.45337(2) 0.31757(2) 0.01685(5) Uani 1 1 d . . . . .
O1 O 0.3312(2) 0.2410(2) 0.15149(19) 0.0287(5) Uani 1 1 d . . . . .
O2 O 0.1762(2) 0.3163(2) 0.2159(2) 0.0324(6) Uani 1 1 d . . . . .
O3 O 0.2663(3) 0.0013(3) 0.0068(3) 0.0344(9) Uani 0.811(7) 1 d D . P A 1
H3 H 0.320375 0.071996 0.050429 0.052 Uiso 0.811(7) 1 d R U P A 1
O4 O 0.3427(2) 0.5106(2) 0.4814(2) 0.0258(5) Uani 1 1 d . . . . .
O5 O 0.3718(2) 0.5730(2) 0.6692(2) 0.0276(5) Uani 1 1 d . . . . .
O6 O 0.1644(3) 0.6020(3) 0.7349(2) 0.0451(7) Uani 1 1 d . . . . .
H6 H 0.247379 0.600779 0.744908 0.068 Uiso 1 1 d R U . . .
O7 O 0.5288(2) 0.66541(19) 0.41297(18) 0.0232(5) Uani 1 1 d . . . . .
O8 O 0.5781(2) 0.7252(2) 0.60709(19) 0.0257(5) Uani 1 1 d . . . . .
O9 O 0.4564(3) 1.0510(2) 0.2887(2) 0.0467(8) Uani 1 1 d . . . . .
H9 H 0.438065 1.124007 0.291901 0.070 Uiso 1 1 d R U . . .
O10 O 0.2437(3) 0.5895(3) 0.2626(3) 0.0438(7) Uani 1 1 d . . . . .
O11 O 0.4385(3) 0.5182(2) 0.1607(2) 0.0323(5) Uani 1 1 d . . . . .
N1 N 0.0694(4) 0.6688(4) 0.1691(3) 0.0466(9) Uani 1 1 d . . . . .
N2 N 0.5100(4) 0.6898(3) 0.1071(3) 0.0383(7) Uani 1 1 d . . . . .
C1 C 0.2094(3) 0.2281(3) 0.1508(3) 0.0229(6) Uani 1 1 d . . . . .
C2 C 0.1016(3) 0.1096(3) 0.0731(3) 0.0222(6) Uani 1 1 d . . . . .
C3 C 0.1362(3) 0.0059(3) 0.0061(3) 0.0256(7) Uani 1 1 d D . . . .
H3A H 0.228919 0.010043 0.010444 0.031 Uiso 0.189(7) 1 calc R U P A 2
C4 C -0.0342(3) 0.1026(3) 0.0665(3) 0.0252(7) Uani 1 1 d D . . . .
H4 H -0.057331 0.172960 0.112255 0.030 Uiso 0.811(7) 1 calc R U P A 1
C5 C 0.2942(3) 0.5345(3) 0.5613(3) 0.0226(6) Uani 1 1 d . . . . .
C6 C 0.1423(3) 0.5167(3) 0.5315(3) 0.0217(6) Uani 1 1 d . . . . .
C7 C 0.0859(3) 0.5513(3) 0.6184(3) 0.0261(7) Uani 1 1 d . . . . .
C8 C 0.0554(3) 0.4656(3) 0.4143(3) 0.0275(7) Uani 1 1 d . . . . .
H8 H 0.094118 0.441837 0.355628 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5456(3) 0.7466(3) 0.5090(3) 0.0213(6) Uani 1 1 d . . . . .
C10 C 0.5248(3) 0.8791(3) 0.5070(3) 0.0215(6) Uani 1 1 d . . . . .
C11 C 0.5022(4) 0.9101(3) 0.4032(3) 0.0269(7) Uani 1 1 d . . . . .
H11 H 0.504084 0.847982 0.336533 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4770(4) 1.0297(3) 0.3939(3) 0.0275(7) Uani 1 1 d . . . . .
C13 C 0.1256(4) 0.5763(4) 0.2029(4) 0.0437(9) Uani 1 1 d . . . . .
H13 H 0.067469 0.492852 0.177559 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1416(7) 0.7974(5) 0.2012(5) 0.0799(18) Uani 1 1 d . . . . .
H14A H 0.219813 0.816775 0.275300 0.120 Uiso 1 1 calc R U . . .
H14B H 0.079573 0.855636 0.211019 0.120 Uiso 1 1 calc R U . . .
H14C H 0.175571 0.809262 0.139660 0.120 Uiso 1 1 calc R U . . .
C15 C -0.0784(6) 0.6379(6) 0.0996(6) 0.0814(18) Uani 1 1 d . . . . .
H15A H -0.118716 0.549105 0.092352 0.122 Uiso 1 1 calc R U . . .
H15B H -0.092108 0.646200 0.021263 0.122 Uiso 1 1 calc R U . . .
H15C H -0.123521 0.697619 0.138529 0.122 Uiso 1 1 calc R U . . .
C16 C 0.5267(4) 0.6131(3) 0.1733(3) 0.0316(7) Uani 1 1 d . . . . .
H16 H 0.613071 0.631506 0.235818 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3828(6) 0.6686(6) 0.0092(5) 0.0740(17) Uani 1 1 d . . . . .
H17A H 0.323979 0.585141 -0.004162 0.111 Uiso 1 1 calc R U . . .
H17B H 0.403446 0.668454 -0.061398 0.111 Uiso 1 1 calc R U . . .
H17C H 0.334622 0.737700 0.026572 0.111 Uiso 1 1 calc R U . . .
C18 C 0.6186(5) 0.7982(5) 0.1269(5) 0.0591(13) Uani 1 1 d . . . . .
H18A H 0.642945 0.787508 0.056845 0.089 Uiso 1 1 calc R U . . .
H18B H 0.699931 0.801940 0.194167 0.089 Uiso 1 1 calc R U . . .
H18C H 0.586159 0.878515 0.143108 0.089 Uiso 1 1 calc R U . . .
O12 O -0.1111(5) 0.7741(5) 0.3531(4) 0.1030(15) Uani 1 1 d D U . . .
N3 N 0.0219(4) 0.8468(4) 0.5457(4) 0.0580(10) Uani 1 1 d D U . . .
C19 C -0.0975(10) 0.8075(10) 0.4562(8) 0.073(3) Uani 0.544(8) 1 d D U P B 1
H19 H -0.179238 0.805108 0.473812 0.087 Uiso 0.544(8) 1 calc R U P B 1
C20 C 0.1516(10) 0.8579(11) 0.5231(11) 0.083(4) Uani 0.544(8) 1 d D U P B 1
H20A H 0.134191 0.804492 0.443077 0.124 Uiso 0.544(8) 1 calc R U P B 1
H20B H 0.219353 0.828304 0.579388 0.124 Uiso 0.544(8) 1 calc R U P B 1
H20C H 0.187635 0.948257 0.531776 0.124 Uiso 0.544(8) 1 calc R U P B 1
C21 C 0.0354(14) 0.8857(12) 0.6666(8) 0.091(4) Uani 0.544(8) 1 d D U P B 1
H21A H 0.066694 0.979806 0.699045 0.137 Uiso 0.544(8) 1 calc R U P B 1
H21B H 0.102988 0.844816 0.710799 0.137 Uiso 0.544(8) 1 calc R U P B 1
H21C H -0.054142 0.858999 0.672684 0.137 Uiso 0.544(8) 1 calc R U P B 1
C19A C -0.0009(11) 0.7951(14) 0.4329(8) 0.079(3) Uani 0.456(8) 1 d D U P B 2
H19A H 0.074939 0.772667 0.412783 0.095 Uiso 0.456(8) 1 calc R U P B 2
C20A C -0.0979(13) 0.8611(14) 0.5814(13) 0.086(4) Uani 0.456(8) 1 d D U P B 2
H20D H -0.084034 0.950432 0.629201 0.129 Uiso 0.456(8) 1 calc R U P B 2
H20E H -0.107426 0.802531 0.627412 0.129 Uiso 0.456(8) 1 calc R U P B 2
H20F H -0.181821 0.839962 0.511330 0.129 Uiso 0.456(8) 1 calc R U P B 2
C21A C 0.1541(12) 0.8825(14) 0.6381(11) 0.101(6) Uani 0.456(8) 1 d D U P B 2
H21D H 0.152194 0.836354 0.695306 0.152 Uiso 0.456(8) 1 calc R U P B 2
H21E H 0.176555 0.975819 0.677008 0.152 Uiso 0.456(8) 1 calc R U P B 2
H21F H 0.224222 0.859903 0.605397 0.152 Uiso 0.456(8) 1 calc R U P B 2
O3A O -0.0926(12) 0.1933(12) 0.1182(13) 0.047(5) Uani 0.189(7) 1 d D . P A 2
H3AA H -0.029205 0.257610 0.163210 0.070 Uiso 0.189(7) 1 d R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
O2 Tb1 O1 52.57(8) . . ?
O2 Tb1 O10 72.80(9) . . ?
O4 Tb1 O1 131.09(7) . . ?
O4 Tb1 O2 87.88(8) . . ?
O4 Tb1 O5 122.13(8) . 2_666 ?
O4 Tb1 O7 77.18(8) . . ?
O4 Tb1 O8 76.00(8) . 2_666 ?
O4 Tb1 O10 78.79(9) . . ?
O4 Tb1 O11 146.02(8) . . ?
O5 Tb1 O1 82.46(7) 2_666 . ?
O5 Tb1 O2 134.02(8) 2_666 . ?
O5 Tb1 O10 141.00(9) 2_666 . ?
O7 Tb1 O1 151.68(8) . . ?
O7 Tb1 O2 145.77(8) . . ?
O7 Tb1 O5 79.04(8) . 2_666 ?
O7 Tb1 O8 126.49(7) . 2_666 ?
O7 Tb1 O10 74.16(9) . . ?
O7 Tb1 O11 77.99(8) . . ?
O8 Tb1 O1 68.93(7) 2_666 . ?
O8 Tb1 O2 77.62(8) 2_666 . ?
O8 Tb1 O5 77.50(8) 2_666 2_666 ?
O8 Tb1 O10 141.49(9) 2_666 . ?
O8 Tb1 O11 137.93(8) 2_666 . ?
O10 Tb1 O1 109.22(9) . . ?
O11 Tb1 O1 76.56(8) . . ?
O11 Tb1 O2 100.09(9) . . ?
O11 Tb1 O5 74.75(9) . 2_666 ?
O11 Tb1 O10 72.35(9) . . ?
C1 O1 Tb1 89.57(18) . . ?
C1 O2 Tb1 97.18(19) . . ?
C3 O3 H3 109.1 . . ?
C5 O4 Tb1 172.3(2) . . ?
C5 O5 Tb1 108.17(19) . 2_666 ?
C7 O6 H6 109.5 . . ?
C9 O7 Tb1 133.6(2) . . ?
C9 O8 Tb1 138.62(19) . 2_666 ?
C12 O9 H9 109.5 . . ?
C13 O10 Tb1 137.7(3) . . ?
C16 O11 Tb1 124.7(2) . . ?
C13 N1 C14 124.0(4) . . ?
C13 N1 C15 118.4(4) . . ?
C14 N1 C15 117.5(4) . . ?
C16 N2 C17 121.3(4) . . ?
C16 N2 C18 121.9(4) . . ?
C17 N2 C18 116.8(4) . . ?
O1 C1 O2 120.5(3) . . ?
O1 C1 C2 120.9(3) . . ?
O2 C1 C2 118.6(3) . . ?
C3 C2 C1 120.4(3) . . ?
C4 C2 C1 119.7(3) . . ?
C4 C2 C3 119.9(3) . . ?
O3 C3 C2 125.0(3) . . ?
O3 C3 C4 115.6(3) . 2 ?
C2 C3 H3A 120.3 . . ?
C4 C3 C2 119.5(3) 2 . ?
C4 C3 H3A 120.3 2 . ?
C2 C4 H4 119.7 . . ?
C3 C4 C2 120.6(3) 2 . ?
C3 C4 H4 119.7 2 . ?
O3A C4 C2 130.0(6) . . ?
O4 C5 O5 121.6(3) . . ?
O4 C5 C6 120.3(3) . . ?
O5 C5 C6 118.1(3) . . ?
C7 C6 C5 121.5(3) . . ?
C8 C6 C5 118.8(3) . . ?
C8 C6 C7 119.7(3) . . ?
O6 C7 C6 123.0(3) . . ?
O6 C7 C8 117.9(3) . 2_566 ?
C8 C7 C6 119.1(3) 2_566 . ?
C6 C8 H8 119.4 . . ?
C7 C8 C6 121.2(3) 2_566 . ?
C7 C8 H8 119.4 2_566 . ?
O7 C9 O8 125.2(3) . . ?
O7 C9 C10 117.7(3) . . ?
O8 C9 C10 117.1(3) . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 C12 119.6(3) . 2_676 ?
C12 C10 C9 121.6(3) 2_676 . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
O9 C12 C10 123.9(3) . 2_676 ?
O9 C12 C11 117.5(3) . . ?
C11 C12 C10 118.6(3) . 2_676 ?
O10 C13 N1 125.2(4) . . ?
O10 C13 H13 117.4 . . ?
N1 C13 H13 117.4 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O11 C16 N2 125.2(4) . . ?
O11 C16 H16 117.4 . . ?
N2 C16 H16 117.4 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 N3 C20 119.5(7) . . ?
C19 N3 C21 124.3(7) . . ?
C21 N3 C20 116.1(8) . . ?
C19A N3 C20A 118.5(8) . . ?
C19A N3 C21A 124.9(8) . . ?
C21A N3 C20A 116.4(8) . . ?
O12 C19 N3 125.3(8) . . ?
O12 C19 H19 117.4 . . ?
N3 C19 H19 117.4 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O12 C19A N3 125.2(9) . . ?
O12 C19A H19A 117.4 . . ?
N3 C19A H19A 117.4 . . ?
N3 C20A H20D 109.5 . . ?
N3 C20A H20E 109.5 . . ?
N3 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N3 C21A H21D 109.5 . . ?
N3 C21A H21E 109.5 . . ?
N3 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C4 O3A H3AA 108.1 . . ?
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 O1 2.557(2) . ?
Tb1 O2 2.392(2) . ?
Tb1 O4 2.307(2) . ?
Tb1 O5 2.383(2) 2_666 ?
Tb1 O7 2.334(2) . ?
Tb1 O8 2.377(2) 2_666 ?
Tb1 O10 2.414(3) . ?
Tb1 O11 2.381(2) . ?
O1 C1 1.263(4) . ?
O2 C1 1.267(4) . ?
O3 H3 0.8400 . ?
O3 C3 1.367(4) . ?
O4 C5 1.254(4) . ?
O5 C5 1.272(4) . ?
O6 H6 0.8400 . ?
O6 C7 1.363(4) . ?
O7 C9 1.259(4) . ?
O8 C9 1.262(4) . ?
O9 H9 0.8398 . ?
O9 C12 1.357(4) . ?
O10 C13 1.194(5) . ?
O11 C16 1.243(4) . ?
N1 C13 1.323(5) . ?
N1 C14 1.406(6) . ?
N1 C15 1.463(6) . ?
N2 C16 1.310(5) . ?
N2 C17 1.445(6) . ?
N2 C18 1.449(5) . ?
C1 C2 1.492(4) . ?
C2 C3 1.401(4) . ?
C2 C4 1.390(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.385(4) 2 ?
C4 H4 0.9500 . ?
C4 O3A 1.369(8) . ?
C5 C6 1.489(4) . ?
C6 C7 1.400(4) . ?
C6 C8 1.392(4) . ?
C7 C8 1.379(4) 2_566 ?
C8 H8 0.9500 . ?
C9 C10 1.498(4) . ?
C10 C11 1.387(4) . ?
C10 C12 1.403(4) 2_676 ?
C11 H11 0.9500 . ?
C11 C12 1.392(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O12 C19 1.216(9) . ?
O12 C19A 1.215(10) . ?
N3 C19 1.323(9) . ?
N3 C20 1.472(9) . ?
N3 C21 1.434(9) . ?
N3 C19A 1.325(10) . ?
N3 C20A 1.476(10) . ?
N3 C21A 1.429(10) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19A H19A 0.9500 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
O3A H3AA 0.8400 . ?
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 4.7(3) . . . . ?
Tb1 O1 C1 C2 -175.8(3) . . . . ?
Tb1 O2 C1 O1 -5.0(3) . . . . ?
Tb1 O2 C1 C2 175.4(2) . . . . ?
Tb1 O5 C5 O4 -11.2(4) 2_666 . . . ?
Tb1 O5 C5 C6 168.0(2) 2_666 . . . ?
Tb1 O7 C9 O8 50.0(5) . . . . ?
Tb1 O7 C9 C10 -129.6(2) . . . . ?
Tb1 O8 C9 O7 -10.5(5) 2_666 . . . ?
Tb1 O8 C9 C10 169.2(2) 2_666 . . . ?
Tb1 O10 C13 N1 -166.1(3) . . . . ?
Tb1 O11 C16 N2 -142.9(3) . . . . ?
O1 C1 C2 C3 5.1(5) . . . . ?
O1 C1 C2 C4 -174.5(3) . . . . ?
O2 C1 C2 C3 -175.4(3) . . . . ?
O2 C1 C2 C4 5.1(5) . . . . ?
O4 C5 C6 C7 -175.4(3) . . . . ?
O4 C5 C6 C8 3.9(5) . . . . ?
O5 C5 C6 C7 5.4(5) . . . . ?
O5 C5 C6 C8 -175.3(3) . . . . ?
O7 C9 C10 C11 -6.5(4) . . . . ?
O7 C9 C10 C12 171.4(3) . . . 2_676 ?
O8 C9 C10 C11 173.8(3) . . . . ?
O8 C9 C10 C12 -8.3(5) . . . 2_676 ?
C1 C2 C3 O3 1.5(5) . . . . ?
C1 C2 C3 C4 -179.3(3) . . . 2 ?
C1 C2 C4 C3 179.3(3) . . . 2 ?
C1 C2 C4 O3A 3.4(11) . . . . ?
C3 C2 C4 C3 -0.2(5) . . . 2 ?
C3 C2 C4 O3A -176.1(10) . . . . ?
C4 C2 C3 O3 -179.0(3) . . . . ?
C4 C2 C3 C4 0.2(5) . . . 2 ?
C5 C6 C7 O6 -0.6(5) . . . . ?
C5 C6 C7 C8 179.0(3) . . . 2_566 ?
C5 C6 C8 C7 -179.0(3) . . . 2_566 ?
C7 C6 C8 C7 0.3(6) . . . 2_566 ?
C8 C6 C7 O6 -179.9(3) . . . . ?
C8 C6 C7 C8 -0.3(6) . . . 2_566 ?
C9 C10 C11 C12 177.6(3) . . . . ?
C10 C11 C12 O9 179.9(3) . . . . ?
C10 C11 C12 C10 0.3(6) . . . 2_676 ?
C12 C10 C11 C12 -0.3(6) 2_676 . . . ?
C14 N1 C13 O10 -1.2(8) . . . . ?
C15 N1 C13 O10 -177.7(5) . . . . ?
C17 N2 C16 O11 -0.7(6) . . . . ?
C18 N2 C16 O11 -179.5(4) . . . . ?
C20 N3 C19 O12 2.8(15) . . . . ?
C21 N3 C19 O12 -180.0(10) . . . . ?
C20A N3 C19A O12 10.7(19) . . . . ?
C21A N3 C19A O12 -173.8(12) . . . . ?
