#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:45:22 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/36/7063613.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_7063613
loop_
_publ_author_name
'Sen, Charanjeet'
'Singh, Rohit'
'Devi, Swaita'
Niharika,
'Singhaal, Richa'
'Sahoo, Subash Chandra'
'Sheikh, Haq Nawaz'
_publ_section_title
;
 Design and synthesis of 2D coordination polymers from isophthalic and
 adipic acids: exploring Tb-based luminescent sensors for Cr3+, Fe3+ and
 p-NA
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2350
_journal_page_last               2364
_journal_paper_doi               10.1039/D4NJ05061D
_journal_volume                  49
_journal_year                    2025
_chemical_compound_source        syntheiszed
_chemical_formula_moiety         'C11 H12 O8 Tb'
_chemical_formula_sum            'C11 H12 O8 Tb'
_chemical_formula_weight         431.14
_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
_audit_creation_date             2024-07-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                93.276(2)
_cell_angle_beta                 108.127(3)
_cell_angle_gamma                108.882(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8323(2)
_cell_length_b                   10.0734(3)
_cell_length_c                   10.5238(3)
_cell_measurement_reflns_used    7355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3610
_cell_measurement_theta_min      3.3510
_cell_volume                     641.19(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  45.00   0.50    2.74    --   -9.95  53.00 145.00   52
  2  ω    -33.00  -8.00   0.50    2.74    --   -9.95 -53.00   0.00   50
  3  ω    -53.00  28.00   0.50    2.74    --   10.22 -53.00   0.00  162
  4  ω     31.00  57.00   0.50    2.74    --   10.22  53.00 145.00   52
  5  ω    -57.00  -3.00   0.50    2.74    --   -9.95 125.00 -90.00  108
  6  ω    -57.00 -32.00   0.50    2.74    --   -9.95 125.00-150.00   50
  7  ω    -22.00  58.00   0.50    2.74    --   -9.95  19.00 -90.00  160
  8  ω    -58.00  -4.00   0.50    2.74    --   -9.95 -38.00-150.00  108
  9  ω    -53.00  27.00   0.50    2.74    --   10.22 -57.00 120.00  160
 10  ω     29.00  55.00   0.50    2.74    --   10.22-125.00-120.00   52
 11  ω    -28.00   0.00   0.50    2.74    --   10.22 120.00 138.72   56
 12  ω      3.00  28.00   0.50    2.74    --   10.22 -57.00 -30.00   50
 13  ω    -50.00 -25.00   0.50    2.74    --   10.22 -57.00 -30.00   50
 14  ω    -14.00  33.00   0.50    2.74    --   10.22 -99.00-150.00   94
 15  ω    -15.00  59.00   0.50    2.74    --   10.22  77.00  90.00  148
 16  ω    -32.00  -7.00   0.50    2.74    --   10.22 127.00-141.34   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8144
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.334
_diffrn_reflns_theta_min         3.251
_exptl_absorpt_coefficient_mu    5.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.006
_refine_diff_density_max         2.902
_refine_diff_density_min         -2.351
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0401
_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)+(0.0650P)²+0.1499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2611
_reflns_number_total             2731
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj05061d2.cif
_cod_data_source_block           gjp-i8
_cod_depositor_comments
'Adding full bibliography for 7063611--7063619.cif.'
_cod_database_code               7063613
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O4: within 2A with sigma of 0.5 and sigma for terminal atoms of 1 within 2A
Uanis(C00J) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O4) = Uanis(O4A)
3. Rigid body (RIGU) restrains
 O4, O4A, C00J
 with sigma for 1-2 distances of 0.5 and sigma for 1-3 distances of 0.5
 O4A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Fixed Sof: O4(0.4) O4A(0.6)
5.a Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
5.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00C), C00F(H00E,H00F)
5.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00H(H00H), C00K(H00K)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Tb01 Tb 0.75696(4) 0.08469(3) 0.92124(2) 0.01543(12) Uani 1 1 d . . . . .
O5 O 0.3661(6) 0.0252(5) 0.8838(4) 0.0223(9) Uani 1 1 d . . . . .
O6 O 0.0365(6) 0.0022(5) 0.8769(4) 0.0228(9) Uani 1 1 d . . . . .
O1 O 0.4107(7) 0.1775(5) 0.1536(4) 0.0229(9) Uani 1 1 d . . . . .
O2 O 0.4169(7) 0.0438(5) 0.3107(4) 0.0246(9) Uani 1 1 d . . . . .
C006 C 0.1848(9) 0.0380(6) 0.8238(5) 0.0162(11) Uani 1 1 d . . . . .
O7 O 0.7518(10) 0.2651(6) 1.0705(7) 0.0604(19) Uani 1 1 d . . . . .
H7A H 0.659043 0.233643 1.127252 0.091 Uiso 1 1 d R U . . .
H7B H 0.694112 0.334493 1.025179 0.091 Uiso 1 1 d R U . . .
C008 C 0.4640(10) 0.1633(7) 0.2793(6) 0.0203(12) Uani 1 1 d . . . . .
O3 O 0.7399(9) 0.2488(5) 0.7872(5) 0.0415(13) Uani 1 1 d . . . . .
O8 O 1.1098(8) 0.2735(6) 1.0054(7) 0.0579(18) Uani 1 1 d . . . . .
H8A H 1.144629 0.313033 0.937773 0.087 Uiso 1 1 d R U . . .
H8B H 1.217095 0.242284 1.048321 0.087 Uiso 1 1 d R U . . .
C00B C 0.6417(11) 0.2775(8) 0.5202(6) 0.0243(14) Uani 1 1 d . . . . .
H00B H 0.602146 0.186678 0.541933 0.029 Uiso 1 1 calc R U . . .
C00C C 0.0216(12) -0.0287(8) 0.5666(6) 0.0278(15) Uani 1 1 d . . . . .
H00A H 0.110683 -0.086843 0.567656 0.033 Uiso 1 1 calc R U . . .
H00C H -0.117905 -0.089143 0.571534 0.033 Uiso 1 1 calc R U . . .
C00D C 0.6373(11) 0.4293(8) 0.3534(7) 0.0292(15) Uani 1 1 d . . . . .
H00D H 0.598302 0.440916 0.263002 0.035 Uiso 1 1 calc R U . . .
C00E C 0.7604(11) 0.3966(7) 0.6228(6) 0.0268(14) Uani 1 1 d . . . . .
C00F C 0.1403(12) 0.0904(8) 0.6917(6) 0.0262(14) Uani 1 1 d . . . . .
H00E H 0.279492 0.150653 0.686239 0.031 Uiso 1 1 calc R U . . .
H00F H 0.051170 0.148591 0.689918 0.031 Uiso 1 1 calc R U . . .
C00G C 0.5828(9) 0.2951(7) 0.3852(5) 0.0199(12) Uani 1 1 d . . . . .
C00H C 0.8125(12) 0.5320(8) 0.5894(7) 0.0322(16) Uani 1 1 d . . . . .
H00H H 0.889413 0.611660 0.657882 0.039 Uiso 1 1 calc R U . . .
C00J C 0.8270(16) 0.3696(8) 0.7661(7) 0.047(2) Uani 1 1 d . U . . .
C00K C 0.7519(11) 0.5487(7) 0.4572(7) 0.0321(15) Uani 1 1 d . . . . .
H00K H 0.786479 0.639759 0.435635 0.039 Uiso 1 1 calc R U . . .
O4 O 0.878(3) 0.4770(17) 0.8578(16) 0.058(3) Uani 0.4 1 d . U P A 2
O4A O 1.012(2) 0.4615(11) 0.8557(10) 0.058(3) Uani 0.6 1 d . U P A 1
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'
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
O5 Tb01 O5 65.68(14) . 2_657 ?
O5 Tb01 O6 145.51(14) . 1_655 ?
O5 Tb01 O6 114.65(13) . 2_657 ?
O5 Tb01 O1 74.95(14) . 2_656 ?
O5 Tb01 C006 90.21(14) . 2_657 ?
O5 Tb01 C006 24.79(13) 2_657 2_657 ?
O5 Tb01 C008 74.44(15) . 2_656 ?
O5 Tb01 C008 97.35(16) 2_657 2_656 ?
O6 Tb01 O5 49.65(12) 2_657 2_657 ?
O6 Tb01 O5 112.32(13) 1_655 2_657 ?
O6 Tb01 O6 67.70(15) 1_655 2_657 ?
O6 Tb01 O1 71.99(14) 1_655 2_656 ?
O6 Tb01 C006 90.28(14) 1_655 2_657 ?
O6 Tb01 C006 24.87(14) 2_657 2_657 ?
O6 Tb01 C008 102.88(16) 2_657 2_656 ?
O6 Tb01 C008 71.71(15) 1_655 2_656 ?
O1 Tb01 O5 72.75(13) 2_656 2_657 ?
O1 Tb01 O6 78.17(14) 2_656 2_657 ?
O1 Tb01 C006 74.49(14) 2_656 2_657 ?
O1 Tb01 C008 27.18(16) 2_656 2_656 ?
O2 Tb01 O5 120.61(15) 2_656 2_657 ?
O2 Tb01 O5 77.55(14) 2_656 . ?
O2 Tb01 O6 74.95(14) 2_656 1_655 ?
O2 Tb01 O6 125.65(14) 2_656 2_657 ?
O2 Tb01 O1 53.03(14) 2_656 2_656 ?
O2 Tb01 C006 127.51(15) 2_656 2_657 ?
O2 Tb01 C008 25.84(17) 2_656 2_656 ?
O7 Tb01 O5 76.40(17) . . ?
O7 Tb01 O5 70.63(19) . 2_657 ?
O7 Tb01 O6 137.24(18) . 1_655 ?
O7 Tb01 O6 89.5(2) . 2_657 ?
O7 Tb01 O1 140.27(17) . 2_656 ?
O7 Tb01 O2 142.8(2) . 2_656 ?
O7 Tb01 C006 78.7(2) . 2_657 ?
O7 Tb01 C008 150.84(19) . 2_656 ?
O7 Tb01 O8 69.9(2) . . ?
C008 Tb01 C006 101.67(17) 2_656 2_657 ?
O3 Tb01 O5 144.69(18) . 2_657 ?
O3 Tb01 O5 89.12(18) . . ?
O3 Tb01 O6 102.45(19) . 1_655 ?
O3 Tb01 O6 151.08(17) . 2_657 ?
O3 Tb01 O1 126.14(16) . 2_656 ?
O3 Tb01 O2 73.50(16) . 2_656 ?
O3 Tb01 C006 158.18(16) . 2_657 ?
O3 Tb01 O7 80.0(2) . . ?
O3 Tb01 C008 99.15(18) . 2_656 ?
O3 Tb01 O8 73.1(2) . . ?
O8 Tb01 O5 112.6(2) . 2_657 ?
O8 Tb01 O5 143.98(17) . . ?
O8 Tb01 O6 77.96(18) . 2_657 ?
O8 Tb01 O6 70.20(17) . 1_655 ?
O8 Tb01 O1 140.68(16) . 2_656 ?
O8 Tb01 O2 124.1(2) . 2_656 ?
O8 Tb01 C006 95.2(2) . 2_657 ?
O8 Tb01 C008 138.2(2) . 2_656 ?
Tb01 O5 Tb01 114.32(14) . 2_657 ?
C006 O5 Tb01 94.1(3) . 2_657 ?
C006 O5 Tb01 150.3(4) . . ?
Tb01 O6 Tb01 112.31(15) 1_455 2_657 ?
C006 O6 Tb01 98.0(3) . 2_657 ?
C006 O6 Tb01 140.3(4) . 1_455 ?
C008 O1 Tb01 91.3(4) . 2_656 ?
C008 O2 Tb01 95.2(4) . 2_656 ?
O5 C006 Tb01 61.1(3) . 2_657 ?
O5 C006 O6 118.2(5) . . ?
O5 C006 C00F 121.6(5) . . ?
O6 C006 Tb01 57.1(3) . 2_657 ?
O6 C006 C00F 120.2(5) . . ?
C00F C006 Tb01 175.8(4) . 2_657 ?
Tb01 O7 H7A 116.4 . . ?
Tb01 O7 H7B 114.2 . . ?
H7A O7 H7B 102.2 . . ?
O1 C008 Tb01 61.6(3) . 2_656 ?
O1 C008 C00G 118.2(6) . . ?
O2 C008 Tb01 59.0(3) . 2_656 ?
O2 C008 O1 120.5(6) . . ?
O2 C008 C00G 121.2(5) . . ?
C00G C008 Tb01 179.5(4) . 2_656 ?
C00J O3 Tb01 148.2(5) . . ?
Tb01 O8 H8A 111.1 . . ?
Tb01 O8 H8B 111.7 . . ?
H8A O8 H8B 107.3 . . ?
C00E C00B H00B 120.2 . . ?
C00G C00B H00B 120.2 . . ?
C00G C00B C00E 119.7(6) . . ?
C00C C00C H00A 109.1 2_556 . ?
C00C C00C H00C 109.1 2_556 . ?
C00C C00C C00F 112.7(7) 2_556 . ?
H00A C00C H00C 107.8 . . ?
C00F C00C H00A 109.1 . . ?
C00F C00C H00C 109.1 . . ?
C00G C00D H00D 120.0 . . ?
C00G C00D C00K 119.9(6) . . ?
C00K C00D H00D 120.0 . . ?
C00B C00E C00J 116.9(6) . . ?
C00H C00E C00B 119.7(6) . . ?
C00H C00E C00J 123.4(6) . . ?
C006 C00F C00C 114.1(6) . . ?
C006 C00F H00E 108.7 . . ?
C006 C00F H00F 108.7 . . ?
C00C C00F H00E 108.7 . . ?
C00C C00F H00F 108.7 . . ?
H00E C00F H00F 107.6 . . ?
C00B C00G C008 117.3(6) . . ?
C00D C00G C008 122.6(6) . . ?
C00D C00G C00B 120.1(6) . . ?
C00E C00H H00H 119.8 . . ?
C00K C00H C00E 120.4(6) . . ?
C00K C00H H00H 119.8 . . ?
O3 C00J C00E 118.2(6) . . ?
O3 C00J O4 118.3(11) . . ?
O3 C00J O4A 121.4(8) . . ?
O4 C00J C00E 115.0(9) . . ?
O4A C00J C00E 117.9(8) . . ?
C00D C00K H00K 119.9 . . ?
C00H C00K C00D 120.2(7) . . ?
C00H C00K H00K 119.9 . . ?
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 O5 2.435(4) . ?
Tb01 O5 2.621(4) 2_657 ?
Tb01 O6 2.533(4) 2_657 ?
Tb01 O6 2.468(4) 1_655 ?
Tb01 O1 2.480(4) 2_656 ?
Tb01 O2 2.426(4) 2_656 ?
Tb01 C006 2.986(5) 2_657 ?
Tb01 O7 2.350(5) . ?
Tb01 C008 2.820(6) 2_656 ?
Tb01 O3 2.242(5) . ?
Tb01 O8 2.393(5) . ?
O5 C006 1.255(7) . ?
O6 C006 1.268(7) . ?
O1 C008 1.288(7) . ?
O2 C008 1.234(8) . ?
C006 C00F 1.492(8) . ?
O7 H7A 0.9927 . ?
O7 H7B 0.9856 . ?
C008 C00G 1.494(8) . ?
O3 C00J 1.237(10) . ?
O8 H8A 0.8930 . ?
O8 H8B 0.8941 . ?
C00B H00B 0.9300 . ?
C00B C00E 1.393(9) . ?
C00B C00G 1.389(9) . ?
C00C C00C 1.528(12) 2_556 ?
C00C H00A 0.9700 . ?
C00C H00C 0.9700 . ?
C00C C00F 1.534(9) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.372(9) . ?
C00D C00K 1.401(10) . ?
C00E C00H 1.388(10) . ?
C00E C00J 1.502(9) . ?
C00F H00E 0.9700 . ?
C00F H00F 0.9700 . ?
C00H H00H 0.9300 . ?
C00H C00K 1.360(10) . ?
C00J O4 1.285(17) . ?
C00J O4A 1.322(13) . ?
C00K H00K 0.9300 . ?
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
Tb01 O5 C006 Tb01 -163.6(7) . . . 2_657 ?
Tb01 O5 C006 O6 -161.4(5) . . . . ?
Tb01 O5 C006 O6 2.2(5) 2_657 . . . ?
Tb01 O5 C006 C00F 20.1(11) . . . . ?
Tb01 O5 C006 C00F -176.3(5) 2_657 . . . ?
Tb01 O6 C006 Tb01 140.3(6) 1_455 . . 2_657 ?
Tb01 O6 C006 O5 -2.3(6) 2_657 . . . ?
Tb01 O6 C006 O5 138.0(5) 1_455 . . . ?
Tb01 O6 C006 C00F 176.2(5) 2_657 . . . ?
Tb01 O6 C006 C00F -43.5(8) 1_455 . . . ?
Tb01 O1 C008 O2 -0.8(6) 2_656 . . . ?
Tb01 O1 C008 C00G 179.5(4) 2_656 . . . ?
Tb01 O2 C008 O1 0.8(6) 2_656 . . . ?
Tb01 O2 C008 C00G -179.4(5) 2_656 . . . ?
Tb01 O3 C00J C00E 157.1(7) . . . . ?
Tb01 O3 C00J O4 -56.4(19) . . . . ?
Tb01 O3 C00J O4A -4.7(19) . . . . ?
O5 C006 C00F C00C 94.7(7) . . . . ?
O6 C006 C00F C00C -83.8(7) . . . . ?
O1 C008 C00G C00B -179.1(5) . . . . ?
O1 C008 C00G C00D -0.2(9) . . . . ?
O2 C008 C00G C00B 1.2(9) . . . . ?
O2 C008 C00G C00D -180.0(6) . . . . ?
C00B C00E C00H C00K -1.2(10) . . . . ?
C00B C00E C00J O3 -13.3(12) . . . . ?
C00B C00E C00J O4 -160.9(12) . . . . ?
C00B C00E C00J O4A 149.1(9) . . . . ?
C00C C00C C00F C006 179.9(7) 2_556 . . . ?
C00E C00B C00G C008 177.5(5) . . . . ?
C00E C00B C00G C00D -1.4(10) . . . . ?
C00E C00H C00K C00D -0.4(11) . . . . ?
C00G C00B C00E C00H 2.1(10) . . . . ?
C00G C00B C00E C00J -177.5(7) . . . . ?
C00G C00D C00K C00H 1.1(11) . . . . ?
C00H C00E C00J O3 167.1(8) . . . . ?
C00H C00E C00J O4 19.5(16) . . . . ?
C00H C00E C00J O4A -30.4(13) . . . . ?
C00J C00E C00H C00K 178.3(7) . . . . ?
C00K C00D C00G C008 -179.0(6) . . . . ?
C00K C00D C00G C00B -0.2(10) . . . . ?
