#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:13:33 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/02/7240238.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_7240238
loop_
_publ_author_name
'Hussain, Sajjad'
'Chen, Xuenian'
'Harrison, William T. A.'
'Ahmad, Saeed'
'Sharif, Shahzad'
'Su, Jian'
'Muhammad, Shabbir'
'Li, Shujun'
_publ_section_title
;
 Synthesis, crystal structures and, magnetic and photoluminescence
 properties of lanthanide-based metal--organic frameworks constructed with
 2,5-dihydroxybenzene-1,4-dicarboxylic acid
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              12841
_journal_page_last               12850
_journal_paper_doi               10.1039/D0RA01294G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C12 H10 O11 Tb, 3(C2 H6 O), H2 O'
_chemical_formula_sum            'C18 H30 O15 Tb'
_chemical_formula_weight         645.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-30 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.7894(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.52570(12)
_cell_length_b                   14.44759(14)
_cell_length_c                   14.23151(13)
_cell_measurement_reflns_used    11667
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      72.18
_cell_measurement_theta_min      4.82
_cell_volume                     2465.64(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17599
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.262
_diffrn_reflns_theta_min         4.148
_exptl_absorpt_coefficient_mu    14.746
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.819
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4797
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0287
_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)+(0.0399P)²+2.4828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                4471
_reflns_number_total             4797
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra01294g2.cif
_cod_data_source_block           553z
_cod_depositor_comments
'Adding full bibliography for 7240237--7240240.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240238
_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_min   0.126
_shelx_estimated_absorpt_t_max   0.156
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.60346(2) 0.46636(2) 0.41532(2) 0.00899(7) Uani 1 1 d . . . . .
C1 C 0.2978(2) 0.2975(2) 0.3721(2) 0.0138(6) Uani 1 1 d . . . . .
C2 C 0.3488(2) 0.2670(2) 0.3022(2) 0.0152(6) Uani 1 1 d . . . . .
H2 H 0.421248 0.288606 0.305007 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2950(2) 0.2057(2) 0.2292(2) 0.0138(6) Uani 1 1 d . . . . .
C4 C 0.1889(2) 0.1716(2) 0.2262(2) 0.0127(6) Uani 1 1 d . . . . .
C5 C 0.1394(2) 0.2002(2) 0.2975(2) 0.0162(6) Uani 1 1 d . . . . .
H5A H 0.068458 0.176370 0.296641 0.019 Uiso 1 1 calc R U . . .
C6 C 0.1925(2) 0.2627(2) 0.3696(2) 0.0161(6) Uani 1 1 d . . . . .
C7 C 0.3542(2) 0.3689(2) 0.4451(2) 0.0130(6) Uani 1 1 d . . . . .
C8 C 0.1264(2) 0.1068(2) 0.1473(2) 0.0134(6) Uani 1 1 d . . . . .
O1 O 0.44423(17) 0.40500(15) 0.44162(15) 0.0156(4) Uani 1 1 d . . . . .
O2 O 0.30662(18) 0.39471(16) 0.50829(16) 0.0173(5) Uani 1 1 d . . . . .
O3 O 0.17095(17) 0.08674(16) 0.07959(15) 0.0157(5) Uani 1 1 d . . . . .
O4 O 0.03486(17) 0.07634(16) 0.15173(15) 0.0159(5) Uani 1 1 d . . . . .
O5 O 0.34788(18) 0.18112(17) 0.16185(16) 0.0205(5) Uani 1 1 d . . . . .
H5 H 0.307022 0.147918 0.120109 0.025 Uiso 1 1 d R U . . .
O6 O 0.13906(19) 0.28958(19) 0.43650(18) 0.0268(6) Uani 1 1 d . . . . .
H6 H 0.174498 0.330851 0.471243 0.032 Uiso 1 1 d R U . . .
C9 C 0.5332(3) 0.4909(2) 0.1020(2) 0.0150(6) Uani 1 1 d . . . . .
C10 C 0.5754(3) 0.5630(2) 0.0580(2) 0.0156(6) Uani 1 1 d . . . . .
H10 H 0.626773 0.605766 0.097425 0.019 Uiso 1 1 calc R U . . .
C11 C 0.5424(3) 0.5722(2) -0.0427(2) 0.0158(6) Uani 1 1 d . . . . .
C12 C 0.5689(3) 0.4818(2) 0.2108(2) 0.0139(6) Uani 1 1 d . . . . .
O7 O 0.5228(2) 0.41717(16) 0.24816(15) 0.0199(5) Uani 1 1 d . . . . .
O8 O 0.63876(19) 0.53420(16) 0.26413(16) 0.0187(5) Uani 1 1 d . . . . .
O9 O 0.58522(19) 0.64434(17) -0.08259(15) 0.0204(5) Uani 1 1 d . . . . .
H9 H 0.559097 0.643746 -0.142281 0.024 Uiso 1 1 d R U . . .
O10 O 0.79636(19) 0.45318(17) 0.42943(19) 0.0237(5) Uani 1 1 d . . . . .
H10A H 0.841054 0.498981 0.414216 0.028 Uiso 1 1 d R U . . .
H10B H 0.839154 0.406481 0.447616 0.028 Uiso 1 1 d R U . . .
O11 O 0.6404(2) 0.30474(16) 0.40260(17) 0.0226(5) Uani 1 1 d . . . . .
H11A H 0.644454 0.261879 0.443342 0.027 Uiso 1 1 d R U . . .
H11B H 0.659455 0.298379 0.346143 0.027 Uiso 1 1 d R U . . .
O12 O 0.95082(19) 0.31559(17) 0.50027(18) 0.0240(5) Uani 1 1 d . . . . .
H12A H 0.942759 0.263962 0.533501 0.029 Uiso 1 1 d R U . . .
H12B H 1.000757 0.294263 0.473902 0.029 Uiso 1 1 d R U . . .
C13 C 0.6820(6) 0.0071(5) 0.5953(7) 0.097(3) Uani 1 1 d . . . . .
H13A H 0.695710 -0.019114 0.536381 0.145 Uiso 1 1 calc R U . . .
H13B H 0.633289 -0.034544 0.618661 0.145 Uiso 1 1 calc R U . . .
H13C H 0.752972 0.014400 0.646643 0.145 Uiso 1 1 calc R U . . .
C14 C 0.6284(5) 0.0968(4) 0.5721(6) 0.079(2) Uani 1 1 d . . . . .
H14A H 0.551832 0.086575 0.528859 0.095 Uiso 1 1 calc R U . . .
H14B H 0.621818 0.124429 0.633809 0.095 Uiso 1 1 calc R U . . .
O13 O 0.6799(2) 0.1607(2) 0.5272(2) 0.0475(8) Uani 1 1 d . . . . .
H13 H 0.749054 0.151301 0.544773 0.071 Uiso 1 1 calc R U . . .
C15 C 1.0183(6) 0.4749(4) 0.3025(6) 0.0762(19) Uani 1 1 d . . . . .
H15B H 1.033694 0.445212 0.245854 0.114 Uiso 1 1 calc R U . . .
H15C H 0.989362 0.428703 0.339315 0.114 Uiso 1 1 calc R U . . .
H15D H 1.087337 0.501523 0.345131 0.114 Uiso 1 1 calc R U . . .
C16 C 0.9363(5) 0.5476(4) 0.2688(5) 0.0617(16) Uani 1 1 d . . . . .
H16A H 0.968907 0.597515 0.238168 0.074 Uiso 1 1 calc R U . . .
H16B H 0.870960 0.522326 0.218378 0.074 Uiso 1 1 calc R U . . .
O14 O 0.9009(2) 0.5853(2) 0.3479(2) 0.0372(7) Uani 1 1 d . . . . .
H14 H 0.954566 0.612617 0.387366 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7860(10) 0.3284(7) 0.1492(7) 0.072(3) Uani 0.676(13) 1 d D . P A 1
H17A H 0.726961 0.302503 0.094472 0.108 Uiso 0.676(13) 1 calc R U P A 1
H17B H 0.851938 0.341332 0.127360 0.108 Uiso 0.676(13) 1 calc R U P A 1
H17C H 0.759739 0.385901 0.171465 0.108 Uiso 0.676(13) 1 calc R U P A 1
C18 C 0.8157(6) 0.2605(5) 0.2316(5) 0.044(2) Uani 0.676(13) 1 d D . P A 1
H18A H 0.849681 0.206245 0.208866 0.053 Uiso 0.676(13) 1 calc R U P A 1
H18B H 0.874683 0.289167 0.285624 0.053 Uiso 0.676(13) 1 calc R U P A 1
O15 O 0.7355(6) 0.2278(5) 0.2711(5) 0.0401(14) Uani 0.676(13) 1 d D . P A 1
H15 H 0.699531 0.185252 0.235522 0.048 Uiso 0.676(13) 1 calc R U P A 1
C17A C 0.8539(14) 0.2826(15) 0.1725(18) 0.073(8) Uani 0.324(13) 1 d D . P A 2
H17D H 0.878822 0.336208 0.142205 0.109 Uiso 0.324(13) 1 calc R U P A 2
H17E H 0.841420 0.230018 0.127174 0.109 Uiso 0.324(13) 1 calc R U P A 2
H17F H 0.911071 0.266423 0.233396 0.109 Uiso 0.324(13) 1 calc R U P A 2
C18A C 0.7491(14) 0.3056(12) 0.1947(14) 0.058(6) Uani 0.324(13) 1 d D . P A 2
H18C H 0.762222 0.364152 0.232433 0.070 Uiso 0.324(13) 1 calc R U P A 2
H18D H 0.693105 0.319324 0.131246 0.070 Uiso 0.324(13) 1 calc R U P A 2
O15A O 0.7015(12) 0.2477(10) 0.2425(11) 0.036(3) Uani 0.324(13) 1 d D U P A 2
H15A H 0.640281 0.229579 0.204891 0.043 Uiso 0.324(13) 1 calc 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 0.0181 0.0091 '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'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Tb1 O4 75.79(8) . 2 ?
O1 Tb1 O3 78.15(7) . 4_666 ?
O4 Tb1 O3 129.21(7) 2 4_666 ?
O1 Tb1 O10 149.43(8) . . ?
O4 Tb1 O10 134.77(8) 2 . ?
O3 Tb1 O10 80.00(8) 4_666 . ?
O1 Tb1 O11 80.39(8) . . ?
O4 Tb1 O11 140.04(8) 2 . ?
O3 Tb1 O11 74.80(8) 4_666 . ?
O10 Tb1 O11 73.39(8) . . ?
O1 Tb1 O2 124.14(7) . 3_666 ?
O4 Tb1 O2 79.19(8) 2 3_666 ?
O3 Tb1 O2 80.63(8) 4_666 3_666 ?
O10 Tb1 O2 72.30(8) . 3_666 ?
O11 Tb1 O2 140.56(8) . 3_666 ?
O1 Tb1 O7 84.90(7) . . ?
O4 Tb1 O7 75.38(8) 2 . ?
O3 Tb1 O7 143.77(8) 4_666 . ?
O10 Tb1 O7 100.75(8) . . ?
O11 Tb1 O7 70.91(8) . . ?
O2 Tb1 O7 134.58(8) 3_666 . ?
O1 Tb1 O8 131.39(7) . . ?
O4 Tb1 O8 71.30(7) 2 . ?
O3 Tb1 O8 150.21(7) 4_666 . ?
O10 Tb1 O8 71.20(8) . . ?
O11 Tb1 O8 103.26(8) . . ?
O2 Tb1 O8 83.47(7) 3_666 . ?
O7 Tb1 O8 52.96(7) . . ?
O1 Tb1 C12 108.35(8) . . ?
O4 Tb1 C12 69.61(8) 2 . ?
O3 Tb1 C12 161.05(8) 4_666 . ?
O10 Tb1 C12 86.71(9) . . ?
O11 Tb1 C12 88.53(8) . . ?
O2 Tb1 C12 108.22(8) 3_666 . ?
O7 Tb1 C12 27.08(8) . . ?
O8 Tb1 C12 25.97(8) . . ?
C2 C1 C6 119.2(3) . . ?
C2 C1 C7 119.5(3) . . ?
C6 C1 C7 121.3(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
O5 C3 C2 117.8(3) . . ?
O5 C3 C4 122.4(3) . . ?
C2 C3 C4 119.9(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 C8 119.0(3) . . ?
C3 C4 C8 121.8(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
O6 C6 C5 118.3(3) . . ?
O6 C6 C1 121.7(3) . . ?
C5 C6 C1 120.0(3) . . ?
O1 C7 O2 121.1(3) . . ?
O1 C7 C1 120.7(3) . . ?
O2 C7 C1 118.2(3) . . ?
O4 C8 O3 124.5(3) . . ?
O4 C8 C4 118.2(3) . . ?
O3 C8 C4 117.3(3) . . ?
C7 O1 Tb1 173.0(2) . . ?
C7 O2 Tb1 108.13(19) . 3_666 ?
C8 O3 Tb1 135.00(19) . 4_565 ?
C8 O4 Tb1 143.3(2) . 2_545 ?
C3 O5 H5 109.6 . . ?
C6 O6 H6 109.8 . . ?
C10 C9 C11 119.4(3) . 3_665 ?
C10 C9 C12 119.6(3) . . ?
C11 C9 C12 121.0(3) 3_665 . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
O9 C11 C10 118.0(3) . . ?
O9 C11 C9 121.4(3) . 3_665 ?
C10 C11 C9 120.6(3) . 3_665 ?
O8 C12 O7 120.7(3) . . ?
O8 C12 C9 122.1(3) . . ?
O7 C12 C9 117.2(3) . . ?
O8 C12 Tb1 62.95(16) . . ?
O7 C12 Tb1 58.11(15) . . ?
C9 C12 Tb1 171.6(2) . . ?
C12 O7 Tb1 94.80(18) . . ?
C12 O8 Tb1 91.08(18) . . ?
C11 O9 H9 109.6 . . ?
Tb1 O10 H10A 126.1 . . ?
Tb1 O10 H10B 128.6 . . ?
H10A O10 H10B 105.4 . . ?
Tb1 O11 H11A 129.8 . . ?
Tb1 O11 H11B 105.8 . . ?
H11A O11 H11B 124.0 . . ?
H12A O12 H12B 97.8 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O13 C14 C13 117.0(5) . . ?
O13 C14 H14A 108.0 . . ?
C13 C14 H14A 108.0 . . ?
O13 C14 H14B 108.0 . . ?
C13 C14 H14B 108.0 . . ?
H14A C14 H14B 107.3 . . ?
C14 O13 H13 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15D 109.5 . . ?
H15B C15 H15D 109.5 . . ?
H15C C15 H15D 109.5 . . ?
O14 C16 C15 111.5(5) . . ?
O14 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
O14 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C16 O14 H14 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O15 C18 C17 120.3(9) . . ?
O15 C18 H18A 107.3 . . ?
C17 C18 H18A 107.3 . . ?
O15 C18 H18B 107.3 . . ?
C17 C18 H18B 107.3 . . ?
H18A C18 H18B 106.9 . . ?
C18 O15 H15 109.5 . . ?
C18A C17A H17D 109.5 . . ?
C18A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C18A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O15A C18A C17A 122.0(18) . . ?
O15A C18A H18C 106.8 . . ?
C17A C18A H18C 106.8 . . ?
O15A C18A H18D 106.8 . . ?
C17A C18A H18D 106.8 . . ?
H18C C18A H18D 106.7 . . ?
C18A O15A H15A 109.5 . . ?
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 2.310(2) . ?
Tb1 O4 2.341(2) 2 ?
Tb1 O3 2.372(2) 4_666 ?
Tb1 O10 2.374(2) . ?
Tb1 O11 2.398(2) . ?
Tb1 O2 2.402(2) 3_666 ?
Tb1 O7 2.408(2) . ?
Tb1 O8 2.517(2) . ?
Tb1 C12 2.826(3) . ?
C1 C2 1.399(4) . ?
C1 C6 1.402(4) . ?
C1 C7 1.489(4) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9500 . ?
C3 O5 1.360(3) . ?
C3 C4 1.407(4) . ?
C4 C5 1.396(4) . ?
C4 C8 1.497(4) . ?
C5 C6 1.383(4) . ?
C5 H5A 0.9500 . ?
C6 O6 1.369(3) . ?
C7 O1 1.256(4) . ?
C7 O2 1.270(4) . ?
C8 O4 1.246(4) . ?
C8 O3 1.279(4) . ?
O5 H5 0.8180 . ?
O6 H6 0.8187 . ?
C9 C10 1.396(4) . ?
C9 C11 1.406(5) 3_665 ?
C9 C12 1.488(4) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 O9 1.368(4) . ?
C12 O8 1.238(4) . ?
C12 O7 1.291(4) . ?
O9 H9 0.8174 . ?
O10 H10A 0.9317 . ?
O10 H10B 0.8541 . ?
O11 H11A 0.8398 . ?
O11 H11B 0.9064 . ?
O12 H12A 0.9043 . ?
O12 H12B 0.8733 . ?
C13 C14 1.452(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O13 1.383(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O13 H13 0.8400 . ?
C15 C16 1.451(8) . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C16 O14 1.432(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O14 H14 0.8400 . ?
C17 C18 1.491(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O15 1.370(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O15 H15 0.8400 . ?
C17A C18A 1.474(16) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A O15A 1.324(16) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
O15A H15A 0.8400 . ?
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
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O3 0.82 1.86 2.577(3) 146 . yes
O6 H6 O2 0.82 1.83 2.553(3) 146 . yes
O9 H9 O7 0.82 1.79 2.516(3) 147 3_665 yes
O10 H10A O14 0.93 1.85 2.752(4) 163 . yes
O10 H10B O12 0.85 1.91 2.754(3) 171 . yes
O11 H11A O13 0.84 1.86 2.686(4) 168 . yes
O11 H11B O15 0.91 1.92 2.728(6) 148 . yes
O11 H11B O15A 0.91 1.85 2.732(13) 162 . yes
O12 H12A O9 0.90 1.93 2.829(3) 170 2_645 yes
O12 H12B O6 0.87 1.95 2.786(3) 159 1_655 yes
O13 H13 O9 0.84 1.99 2.827(4) 173 2_645 yes
O14 H14 O12 0.84 1.99 2.802(4) 164 3_766 yes
O15 H15 O14 0.84 2.05 2.891(6) 175 2_645 yes
O15A H15A O14 0.84 2.23 2.803(14) 126 2_645 yes
C2 H2 O7 0.95 2.51 3.319(4) 143 . yes
C17 H17A O6 0.98 2.57 3.498(10) 158 4_665 yes
C18 H18A O8 0.99 2.51 3.317(8) 138 2_645 yes
C17A H17E O2 0.98 2.42 3.403(18) 177 4_665 yes
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
C6 C1 C2 C3 2.3(5) . . . . ?
C7 C1 C2 C3 -175.4(3) . . . . ?
C1 C2 C3 O5 178.0(3) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
O5 C3 C4 C5 -179.7(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
O5 C3 C4 C8 -0.8(5) . . . . ?
C2 C3 C4 C8 178.7(3) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C8 C4 C5 C6 -177.6(3) . . . . ?
C4 C5 C6 O6 178.7(3) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C2 C1 C6 O6 179.5(3) . . . . ?
C7 C1 C6 O6 -2.9(5) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
C7 C1 C6 C5 176.4(3) . . . . ?
C2 C1 C7 O1 3.4(5) . . . . ?
C6 C1 C7 O1 -174.2(3) . . . . ?
C2 C1 C7 O2 -179.3(3) . . . . ?
C6 C1 C7 O2 3.1(5) . . . . ?
C5 C4 C8 O4 -4.1(4) . . . . ?
C3 C4 C8 O4 177.0(3) . . . . ?
C5 C4 C8 O3 175.6(3) . . . . ?
C3 C4 C8 O3 -3.3(4) . . . . ?
O1 C7 O2 Tb1 11.2(3) . . . 3_666 ?
C1 C7 O2 Tb1 -166.1(2) . . . 3_666 ?
O4 C8 O3 Tb1 23.1(5) . . . 4_565 ?
C4 C8 O3 Tb1 -156.6(2) . . . 4_565 ?
O3 C8 O4 Tb1 11.5(6) . . . 2_545 ?
C4 C8 O4 Tb1 -168.8(2) . . . 2_545 ?
C11 C9 C10 C11 0.4(5) 3_665 . . . ?
C12 C9 C10 C11 -179.8(3) . . . . ?
C9 C10 C11 O9 179.5(3) . . . . ?
C9 C10 C11 C9 -0.4(5) . . . 3_665 ?
C10 C9 C12 O8 -2.9(5) . . . . ?
C11 C9 C12 O8 177.0(3) 3_665 . . . ?
C10 C9 C12 O7 176.2(3) . . . . ?
C11 C9 C12 O7 -4.0(4) 3_665 . . . ?
O8 C12 O7 Tb1 7.0(3) . . . . ?
C9 C12 O7 Tb1 -172.1(2) . . . . ?
O7 C12 O8 Tb1 -6.7(3) . . . . ?
C9 C12 O8 Tb1 172.3(3) . . . . ?
