#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:09:33 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229025 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/15/7231580.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_7231580
loop_
_publ_author_name
'Chainok, Kittipong'
'Ponjan, Nutcha'
'Theppitak, Chatphorn'
'Khemthong, Phailyn'
'Kielar, Filip'
'Dungkaew, Winya'
'Zhou, Yan'
'Batten, Stuart R.'
_publ_section_title
;
 Temperature-dependent 3D structures of lanthanide coordination polymers
 based on dicarboxylate mixed ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7446
_journal_paper_doi               10.1039/C8CE01430B
_journal_volume                  20
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C16 H16 O16 Tb2, 2(H2 O)'
_chemical_formula_sum            'C16 H20 O18 Tb2'
_chemical_formula_weight         818.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-08-24 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.1226(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9635(3)
_cell_length_b                   12.4252(4)
_cell_length_c                   10.3811(4)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.197
_cell_measurement_theta_min      3.171
_cell_volume                     1125.99(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'PHOTON area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  'graphiteDouble Bounce Multilayer Mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38307
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.380
_diffrn_reflns_theta_min         2.852
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mus'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.320
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0806 before and 0.0695 after correction. The Ratio of minimum to maximum transmission is 0.8828. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.009
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.451(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5578
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0242P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5030
_reflns_number_total             5578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01430b2.cif
_cod_data_source_block           5tb
_cod_depositor_comments
'Adding full bibliography for 7231570--7231583.cif.'
_cod_database_code               7231580
_shelx_shelxl_version_number     2016/6
_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   0.431
_shelx_estimated_absorpt_t_min   0.365
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.549(17)
 0.451(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 O14-H14A = O16-H16A
 0.84 with sigma of 0.01
 O14-H14B
 0.84 with sigma of 0.01
 H14A-H14B
 1.37 with sigma of 0.02
 O17-H17A
 0.84 with sigma of 0.01
 O16-H16B
 0.84 with sigma of 0.01
 H16A-H16B
 1.355 with sigma of 0.02
 O17-H17B
 0.84 with sigma of 0.01
 H17A-H17B
 1.365 with sigma of 0.02
 O13-H13A
 0.84 with sigma of 0.01
 O15-H15A
 0.84 with sigma of 0.01
 O15-H15B
 0.84 with sigma of 0.01
 H15B-H15A
 1.37 with sigma of 0.02
 O18-H18A
 0.84 with sigma of 0.01
 O18-H18B
 0.84 with sigma of 0.01
 H18A-H18B
 1.37 with sigma of 0.02
 O13-H13B
 0.84 with sigma of 0.01
 H13A-H13B
 1.355 with sigma of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C14(H14), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Tb1 Tb -0.38321(4) -0.58958(2) -0.67921(3) 0.01290(9) Uani 1 1 d .
Tb2 Tb -0.07276(4) -0.50556(3) -0.88233(3) 0.01254(9) Uani 1 1 d .
O1 O -0.4370(7) -0.6195(5) -0.4628(6) 0.0338(17) Uani 1 1 d .
O2 O -0.5984(6) -0.5140(6) -0.5903(5) 0.0298(13) Uani 1 1 d .
O3 O -0.8570(6) -0.5710(6) 0.0315(5) 0.0295(15) Uani 1 1 d .
O4 O -1.0382(8) -0.4880(7) -0.1092(6) 0.046(2) Uani 1 1 d .
O5 O -0.1345(6) -0.6534(5) -0.5789(6) 0.0222(13) Uani 1 1 d .
O6 O 0.0233(6) -0.6277(5) -0.7153(6) 0.0232(13) Uani 1 1 d .
O7 O 0.1821(6) -0.9450(5) -0.2867(5) 0.0204(12) Uani 1 1 d .
O8 O 0.2806(7) -0.9341(5) -0.4591(6) 0.0309(16) Uani 1 1 d .
O9 O -0.4862(6) -0.4748(4) -0.8558(5) 0.0226(14) Uani 1 1 d .
O10 O -0.3233(6) -0.4535(5) -0.9889(6) 0.0229(14) Uani 1 1 d .
O11 O -0.8563(8) -0.1742(5) -1.0064(7) 0.0363(17) Uani 1 1 d .
O12 O -0.7083(6) -0.1599(5) -1.1455(5) 0.0217(13) Uani 1 1 d .
O13 O -0.3908(9) -0.7825(6) -0.6381(9) 0.049(2) Uani 1 1 d D
H13A H -0.463(6) -0.826(5) -0.660(8) 0.02(2) Uiso 1 1 d D
O14 O -0.6230(7) -0.6696(6) -0.7981(7) 0.0322(15) Uani 1 1 d D
H14A H -0.693(7) -0.632(5) -0.845(7) 0.02(2) Uiso 1 1 d D
H14B H -0.662(10) -0.713(11) -0.754(15) 0.18(10) Uiso 1 1 d D
O15 O -0.0761(8) -0.3115(5) -0.9318(8) 0.0388(17) Uani 1 1 d D
H15A H 0.000(8) -0.296(10) -0.963(11) 0.07(4) Uiso 1 1 d D
H15B H -0.141(17) -0.262(12) -0.95(3) 0.30(16) Uiso 1 1 d D
O16 O 0.1482(7) -0.4203(5) -0.7498(6) 0.0262(14) Uani 1 1 d D
H16A H 0.204(9) -0.463(5) -0.699(7) 0.03(3) Uiso 1 1 d D
H16B H 0.161(16) -0.358(3) -0.718(11) 0.11(6) Uiso 1 1 d D
O17 O -0.6660(9) -0.8871(6) -0.7177(8) 0.0439(18) Uani 1 1 d D
H17A H -0.703(11) -0.910(8) -0.656(6) 0.05(3) Uiso 1 1 d D
H17B H -0.693(11) -0.927(6) -0.784(5) 0.03(3) Uiso 1 1 d D
O18 O 0.1944(10) -0.2086(6) -0.7194(8) 0.054(2) Uani 1 1 d D
H18A H 0.182(15) -0.177(12) -0.792(7) 0.12(7) Uiso 1 1 d D
H18B H 0.274(9) -0.185(10) -0.669(9) 0.08(5) Uiso 1 1 d D
C1 C -0.6517(10) -0.5605(7) -0.3823(8) 0.022(2) Uani 1 1 d .
C2 C -0.5971(10) -0.6065(8) -0.2577(9) 0.031(2) Uani 1 1 d .
H2 H -0.502445 -0.640884 -0.238906 0.037 Uiso 1 1 calc R
C3 C -0.6816(10) -0.6017(9) -0.1620(8) 0.029(2) Uani 1 1 d .
H3 H -0.645078 -0.633873 -0.080055 0.035 Uiso 1 1 calc R
C4 C -0.8215(9) -0.5485(7) -0.1889(8) 0.0187(18) Uani 1 1 d .
C5 C -0.8788(10) -0.5061(10) -0.3122(8) 0.0273(19) Uani 1 1 d .
H5 H -0.974462 -0.473150 -0.331147 0.033 Uiso 1 1 calc R
C6 C -0.7951(9) -0.5121(9) -0.4082(8) 0.0259(18) Uani 1 1 d .
H6 H -0.835268 -0.483328 -0.491570 0.031 Uiso 1 1 calc R
C7 C -0.5583(10) -0.5654(7) -0.4844(9) 0.024(2) Uani 1 1 d .
C8 C -0.9106(10) -0.5357(7) -0.0833(9) 0.021(2) Uani 1 1 d .
C9 C -0.0154(8) -0.6722(7) -0.6195(8) 0.0185(17) Uani 1 1 d .
C10 C 0.0905(10) -0.7591(7) -0.5551(8) 0.0255(19) Uani 1 1 d .
H10 H 0.167577 -0.779550 -0.596771 0.031 Uiso 1 1 calc R
C11 C 0.0850(10) -0.8095(7) -0.4448(8) 0.0231(19) Uani 1 1 d .
H11 H 0.014456 -0.787621 -0.396792 0.028 Uiso 1 1 calc R
C12 C 0.1892(9) -0.9004(7) -0.3958(8) 0.0188(17) Uani 1 1 d .
C13 C -0.4437(9) -0.4311(6) -0.9507(8) 0.0188(17) Uani 1 1 d .
C14 C -0.5379(9) -0.3433(8) -1.0219(9) 0.0240(19) Uani 1 1 d .
H14 H -0.509668 -0.314286 -1.095441 0.029 Uiso 1 1 calc R
C15 C -0.6587(10) -0.3035(7) -0.9885(8) 0.0242(19) Uani 1 1 d .
H15 H -0.692725 -0.337222 -0.920472 0.029 Uiso 1 1 calc R
C16 C -0.7453(9) -0.2083(7) -1.0515(8) 0.0203(18) Uani 1 1 d .
H13B H -0.308(5) -0.815(7) -0.628(16) 0.12(7) Uiso 1 1 d D
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
O1 Tb1 O2 52.1(2) . .
O1 Tb1 O7 121.0(2) . 2_554
O1 Tb1 O8 72.9(2) . 2_554
O1 Tb1 O13 70.7(3) . .
O1 Tb1 O14 93.9(2) . .
O2 Tb1 O7 113.8(2) . 2_554
O5 Tb1 O1 84.7(2) . .
O5 Tb1 O2 133.61(19) . .
O5 Tb1 O7 71.48(19) . 2_554
O5 Tb1 O8 79.4(2) . 2_554
O5 Tb1 O13 69.8(2) . .
O5 Tb1 O14 136.0(2) . .
O8 Tb1 O2 73.0(2) 2_554 .
O8 Tb1 O7 50.48(19) 2_554 2_554
O9 Tb1 O1 133.7(2) . .
O9 Tb1 O2 82.0(2) . .
O9 Tb1 O5 135.37(19) . .
O9 Tb1 O7 68.79(19) . 2_554
O9 Tb1 O8 90.4(2) . 2_554
O9 Tb1 O13 135.6(2) . .
O9 Tb1 O14 72.9(2) . .
O12 Tb1 O1 147.5(2) 2_443 .
O12 Tb1 O2 150.04(19) 2_443 .
O12 Tb1 O5 75.8(2) 2_443 .
O12 Tb1 O7 77.12(18) 2_443 2_554
O12 Tb1 O8 126.9(2) 2_443 2_554
O12 Tb1 O9 76.3(2) 2_443 .
O12 Tb1 O13 78.3(3) 2_443 .
O12 Tb1 O14 83.0(2) 2_443 .
O13 Tb1 O2 104.5(3) . .
O13 Tb1 O7 138.0(2) . 2_554
O13 Tb1 O8 133.8(3) . 2_554
O14 Tb1 O2 71.0(2) . .
O14 Tb1 O7 139.9(2) . 2_554
O14 Tb1 O8 141.9(2) . 2_554
O14 Tb1 O13 68.3(3) . .
O3 Tb2 O4 52.9(2) 1_654 1_654
O3 Tb2 O12 116.1(2) 1_654 2_443
O3 Tb2 O15 102.8(2) 1_654 .
O3 Tb2 C8 26.4(2) 1_654 1_654
O4 Tb2 O12 113.8(2) 1_654 2_443
O4 Tb2 O15 73.2(3) 1_654 .
O4 Tb2 C8 26.5(2) 1_654 1_654
O6 Tb2 O3 82.3(2) . 1_654
O6 Tb2 O4 132.0(2) . 1_654
O6 Tb2 O7 78.2(2) . 2_554
O6 Tb2 O10 133.1(2) . .
O6 Tb2 O11 78.6(2) . 2_443
O6 Tb2 O12 67.99(19) . 2_443
O6 Tb2 O15 141.4(2) . .
O6 Tb2 O16 75.0(2) . .
O6 Tb2 C8 107.4(2) . 1_654
O7 Tb2 O3 152.70(19) 2_554 1_654
O7 Tb2 O4 149.7(2) 2_554 1_654
O7 Tb2 O10 75.2(2) 2_554 .
O7 Tb2 O11 122.3(2) 2_554 2_443
O7 Tb2 O12 73.66(17) 2_554 2_443
O7 Tb2 O15 81.5(2) 2_554 .
O7 Tb2 O16 81.8(2) 2_554 .
O7 Tb2 C8 167.8(2) 2_554 1_654
O10 Tb2 O3 131.87(19) . 1_654
O10 Tb2 O4 80.8(2) . 1_654
O10 Tb2 O11 83.9(2) . 2_443
O10 Tb2 O12 67.76(19) . 2_443
O10 Tb2 O15 70.6(2) . .
O10 Tb2 O16 136.6(2) . .
O10 Tb2 C8 106.5(2) . 1_654
O11 Tb2 O3 71.3(2) 2_443 1_654
O11 Tb2 O4 72.2(3) 2_443 1_654
O11 Tb2 O12 48.68(18) 2_443 2_443
O11 Tb2 O15 139.7(3) 2_443 .
O11 Tb2 C8 69.8(2) 2_443 1_654
O12 Tb2 C8 118.3(2) 2_443 1_654
O15 Tb2 O12 135.6(2) . 2_443
O15 Tb2 C8 87.7(3) . 1_654
O16 Tb2 O3 74.8(2) . 1_654
O16 Tb2 O4 104.2(3) . 1_654
O16 Tb2 O11 139.2(2) . 2_443
O16 Tb2 O12 138.8(2) . 2_443
O16 Tb2 O15 69.8(2) . .
O16 Tb2 C8 89.2(2) . 1_654
C7 O1 Tb1 95.7(5) . .
C7 O2 Tb1 92.3(5) . .
C8 O3 Tb2 93.8(5) . 1_456
C8 O4 Tb2 93.4(5) . 1_456
C9 O5 Tb1 134.5(5) . .
C9 O6 Tb2 139.4(5) . .
Tb2 O7 Tb1 107.5(2) 2_544 2_544
C12 O7 Tb1 90.2(5) . 2_544
C12 O7 Tb2 158.0(5) . 2_544
C12 O8 Tb1 99.3(5) . 2_544
C13 O9 Tb1 137.8(5) . .
C13 O10 Tb2 134.8(5) . .
C16 O11 Tb2 104.9(5) . 2_453
Tb1 O12 Tb2 101.7(2) 2_453 2_453
C16 O12 Tb1 172.2(6) . 2_453
C16 O12 Tb2 86.1(5) . 2_453
Tb1 O13 H13A 130(6) . .
Tb1 O13 H13B 116(7) . .
H13A O13 H13B 110(4) . .
Tb1 O14 H14A 122(6) . .
Tb1 O14 H14B 115(10) . .
H14A O14 H14B 109(4) . .
Tb2 O15 H15A 109(9) . .
Tb2 O15 H15B 137(10) . .
H15A O15 H15B 110(4) . .
Tb2 O16 H16A 112(6) . .
Tb2 O16 H16B 131(8) . .
H16A O16 H16B 110(4) . .
H17A O17 H17B 110(4) . .
H18A O18 H18B 109(4) . .
C2 C1 C7 120.3(7) . .
C6 C1 C2 118.1(7) . .
C6 C1 C7 121.5(7) . .
C1 C2 H2 119.5 . .
C3 C2 C1 120.9(8) . .
C3 C2 H2 119.5 . .
C2 C3 H3 120.2 . .
C2 C3 C4 119.7(8) . .
C4 C3 H3 120.2 . .
C3 C4 C8 120.6(7) . .
C5 C4 C3 120.0(7) . .
C5 C4 C8 119.4(7) . .
C4 C5 H5 119.9 . .
C4 C5 C6 120.3(8) . .
C6 C5 H5 119.9 . .
C1 C6 H6 119.5 . .
C5 C6 C1 121.0(8) . .
C5 C6 H6 119.5 . .
O1 C7 C1 119.9(8) . .
O2 C7 O1 119.6(8) . .
O2 C7 C1 120.5(7) . .
O3 C8 Tb2 59.8(4) . 1_456
O3 C8 O4 119.9(8) . .
O3 C8 C4 120.1(8) . .
O4 C8 Tb2 60.1(4) . 1_456
O4 C8 C4 120.0(8) . .
C4 C8 Tb2 178.2(6) . 1_456
O5 C9 C10 119.1(7) . .
O6 C9 O5 126.4(8) . .
O6 C9 C10 114.3(7) . .
C9 C10 H10 117.0 . .
C11 C10 C9 126.1(8) . .
C11 C10 H10 117.0 . .
C10 C11 H11 119.4 . .
C10 C11 C12 121.1(8) . .
C12 C11 H11 119.4 . .
O7 C12 Tb1 64.0(4) . 2_544
O7 C12 C11 118.8(7) . .
O8 C12 Tb1 56.1(4) . 2_544
O8 C12 O7 119.9(8) . .
O8 C12 C11 121.3(8) . .
C11 C12 Tb1 175.0(6) . 2_544
O9 C13 O10 125.7(7) . .
O9 C13 C14 118.2(7) . .
O10 C13 C14 116.1(7) . .
C13 C14 H14 117.9 . .
C15 C14 C13 124.2(8) . .
C15 C14 H14 117.9 . .
C14 C15 H15 117.7 . .
C14 C15 C16 124.5(8) . .
C16 C15 H15 117.7 . .
O11 C16 Tb2 51.0(4) . 2_453
O11 C16 C15 118.7(7) . .
O12 C16 Tb2 69.2(5) . 2_453
O12 C16 O11 119.9(8) . .
O12 C16 C15 121.4(8) . .
C15 C16 Tb2 167.3(6) . 2_453
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.431(6) .
Tb1 O2 2.502(5) .
Tb1 O5 2.373(6) .
Tb1 O7 2.626(6) 2_554
Tb1 O8 2.458(6) 2_554
Tb1 O9 2.341(5) .
Tb1 O12 2.329(5) 2_443
Tb1 O13 2.438(7) .
Tb1 O14 2.434(6) .
Tb2 O3 2.447(5) 1_654
Tb2 O4 2.454(6) 1_654
Tb2 O6 2.318(5) .
Tb2 O7 2.321(5) 2_554
Tb2 O10 2.357(6) .
Tb2 O11 2.408(6) 2_443
Tb2 O12 2.806(6) 2_443
Tb2 O15 2.464(7) .
Tb2 O16 2.388(6) .
Tb2 C8 2.825(8) 1_654
O1 C7 1.254(10) .
O2 C7 1.252(10) .
O3 C8 1.258(10) .
O4 C8 1.261(10) .
O5 C9 1.255(9) .
O6 C9 1.254(10) .
O7 C12 1.275(9) .
O8 C12 1.234(10) .
O9 C13 1.257(9) .
O10 C13 1.262(10) .
O11 C16 1.265(10) .
O12 C16 1.253(9) .
O13 H13A 0.833(15) .
O13 H13B 0.835(15) .
O14 H14A 0.840(15) .
O14 H14B 0.840(15) .
O15 H15A 0.839(15) .
O15 H15B 0.839(15) .
O16 H16A 0.834(15) .
O16 H16B 0.837(15) .
O17 H17A 0.839(15) .
O17 H17B 0.837(15) .
O18 H18A 0.838(15) .
O18 H18B 0.840(15) .
C1 C2 1.397(12) .
C1 C6 1.389(12) .
C1 C7 1.494(11) .
C2 H2 0.9300 .
C2 C3 1.380(12) .
C3 H3 0.9300 .
C3 C4 1.388(12) .
C4 C5 1.372(12) .
C4 C8 1.504(11) .
C5 H5 0.9300 .
C5 C6 1.379(11) .
C6 H6 0.9300 .
C9 C10 1.492(11) .
C10 H10 0.9300 .
C10 C11 1.316(12) .
C11 H11 0.9300 .
C11 C12 1.480(11) .
C13 C14 1.472(11) .
C14 H14 0.9300 .
C14 C15 1.307(12) .
C15 H15 0.9300 .
C15 C16 1.483(11) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O13 H13A O17 0.833(15) 1.94(3) 2.744(10) 163(8)
O14 H14B O17 0.840(15) 2.19(12) 2.880(11) 139(16)
O16 H16B O18 0.837(15) 1.88(6) 2.671(10) 157(14)
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_4
Tb1 O1 C7 O2 -5.4(9) . .
Tb1 O1 C7 C1 176.2(6) . .
Tb1 O2 C7 O1 5.2(9) . .
Tb1 O2 C7 C1 -176.4(7) . .
Tb1 O5 C9 O6 27.3(13) . .
Tb1 O5 C9 C10 -149.4(6) . .
Tb1 O7 C12 O8 -3.9(8) 2_544 .
Tb1 O7 C12 C11 175.3(7) 2_544 .
Tb1 O8 C12 O7 4.2(9) 2_544 .
Tb1 O8 C12 C11 -174.9(7) 2_544 .
Tb1 O9 C13 O10 11.7(14) . .
Tb1 O9 C13 C14 -166.0(6) . .
Tb2 O3 C8 O4 -1.0(9) 1_456 .
Tb2 O3 C8 C4 177.9(6) 1_456 .
Tb2 O4 C8 O3 1.0(9) 1_456 .
Tb2 O4 C8 C4 -178.0(6) 1_456 .
Tb2 O6 C9 O5 -5.1(15) . .
Tb2 O6 C9 C10 171.7(6) . .
Tb2 O7 C12 Tb1 -144.1(15) 2_544 2_544
Tb2 O7 C12 O8 -148.0(11) 2_544 .
Tb2 O7 C12 C11 31.2(19) 2_544 .
Tb2 O10 C13 O9 -35.2(13) . .
Tb2 O10 C13 C14 142.6(6) . .
Tb2 O11 C16 O12 -7.3(10) 2_453 .
Tb2 O11 C16 C15 171.0(6) 2_453 .
Tb2 O12 C16 O11 6.0(8) 2_453 .
Tb2 O12 C16 C15 -172.2(7) 2_453 .
O5 C9 C10 C11 -10.9(14) . .
O6 C9 C10 C11 172.0(9) . .
O9 C13 C14 C15 4.0(14) . .
O10 C13 C14 C15 -173.9(9) . .
C1 C2 C3 C4 -1.3(15) . .
C2 C1 C6 C5 2.4(14) . .
C2 C1 C7 O1 6.5(12) . .
C2 C1 C7 O2 -171.8(9) . .
C2 C3 C4 C5 3.4(15) . .
C2 C3 C4 C8 -175.8(8) . .
C3 C4 C5 C6 -2.7(16) . .
C3 C4 C8 O3 1.6(12) . .
C3 C4 C8 O4 -179.4(9) . .
C4 C5 C6 C1 -0.3(16) . .
C5 C4 C8 O3 -177.6(9) . .
C5 C4 C8 O4 1.4(13) . .
C6 C1 C2 C3 -1.6(14) . .
C6 C1 C7 O1 -172.4(9) . .
C6 C1 C7 O2 9.2(13) . .
C7 C1 C2 C3 179.4(9) . .
C7 C1 C6 C5 -178.6(9) . .
C8 C4 C5 C6 176.6(9) . .
C9 C10 C11 C12 175.2(8) . .
C10 C11 C12 O7 178.3(8) . .
C10 C11 C12 O8 -2.6(14) . .
C13 C14 C15 C16 173.8(8) . .
C14 C15 C16 Tb2 -143(2) . 2_453
C14 C15 C16 O11 -176.7(9) . .
C14 C15 C16 O12 1.5(14) . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.549(17)
2 0.451(17)
