#------------------------------------------------------------------------------
#$Date: 2019-10-26 03:42:21 +0300 (Sat, 26 Oct 2019) $
#$Revision: 219520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/47/7234765.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_7234765
loop_
_publ_author_name
'Zhang, Jie'
'Gao, Lingling'
'Wang, Yang'
'Zhai, Lijun'
'Niu, Xiao-Yan'
'Hu, Tuoping'
_publ_section_title
;
 A Bifunctional 3D Tb-Based Metal−Organic Framework for Sensing and
 Removal of Antibiotics in Aqueous Medium
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01303B
_journal_year                    2019
_chemical_formula_moiety         '0.5(C120 H88 N4 O40 Tb4), 2(C4 H8 O2), H2 O'
_chemical_formula_sum            'C68 H62 N2 O25 Tb2'
_chemical_formula_weight         1625.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-12 deposited with the CCDC.    2019-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.6440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.8716(6)
_cell_length_b                   11.2042(4)
_cell_length_c                   18.2255(8)
_cell_measurement_reflns_used    9004
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.689
_cell_measurement_theta_min      2.910
_cell_volume                     3202.3(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49940
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.911
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0696 before and 0.0577 after correction. The Ratio of minimum to maximum transmission is 0.8133. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       prism
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0297
_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)+(0.0237P)²+2.7586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5646
_reflns_number_total             7386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01303b3.cif
_cod_data_source_block           hu924_d2_0m
_cod_database_code               7234765
_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   0.848
_shelx_estimated_absorpt_t_min   0.442
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(O12A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(H33C)=
 Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=1-FVAR(1)
 Sof(O12)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H33A)=Sof(H33B)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=FVAR(1)
3.a Riding coordinates:
 O13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C31(H31C,H31D), C32(H32A,H32B), C32A(H32C,H32D), C33(H33A,
 H33B), C33(H33C,H33D), C34(H34A,H34B), C34A(H34C,H34D)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
3.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 -0.01573(2) -0.07403(2) 0.09282(2) 0.01847(5) Uani 1 1 d . . . . .
O1 O 0.08114(13) 0.05937(19) 0.06435(12) 0.0296(5) Uani 1 1 d . . . . .
O2 O 0.13143(15) 0.1823(2) -0.00122(13) 0.0410(6) Uani 1 1 d . . . . .
O3 O 0.39644(14) 0.2683(2) 0.34809(13) 0.0438(7) Uani 1 1 d . . . . .
O4 O 0.65762(14) 0.4523(2) 0.48505(15) 0.0427(7) Uani 1 1 d . . . . .
O5 O 0.93382(14) 0.81128(19) 0.45897(13) 0.0319(5) Uani 1 1 d . . . . .
O6 O 0.91733(15) 0.8851(2) 0.56659(14) 0.0374(6) Uani 1 1 d . . . . .
O7 O 0.43310(14) 0.6843(2) 0.30214(15) 0.0430(7) Uani 1 1 d . . . . .
O8 O 0.07894(13) 0.94781(19) 0.21711(12) 0.0277(5) Uani 1 1 d . . . . .
O9 O 0.11274(13) 0.9216(2) 0.34545(12) 0.0329(5) Uani 1 1 d . . . . .
O10 O 0.00091(19) -0.2723(2) 0.15113(15) 0.0506(7) Uani 1 1 d . . . . .
N1 N 0.0455(2) -0.4626(3) 0.1570(2) 0.0499(9) Uani 1 1 d . . . . .
C1 C 0.13433(19) 0.1391(3) 0.06292(19) 0.0267(7) Uani 1 1 d . . . . .
C2 C 0.20214(19) 0.1804(3) 0.13751(18) 0.0257(7) Uani 1 1 d . . . . .
C3 C 0.1954(2) 0.1595(3) 0.20966(19) 0.0318(8) Uani 1 1 d . . . . .
H3 H 0.146754 0.122812 0.211596 0.038 Uiso 1 1 calc R . . . .
C4 C 0.2600(2) 0.1927(3) 0.27894(19) 0.0345(8) Uani 1 1 d . . . . .
H4 H 0.255108 0.178630 0.327377 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3319(2) 0.2467(3) 0.27549(19) 0.0319(8) Uani 1 1 d . . . . .
C6 C 0.44379(19) 0.3720(3) 0.35949(19) 0.0293(7) Uani 1 1 d . . . . .
C7 C 0.52686(19) 0.3638(3) 0.41293(18) 0.0262(7) Uani 1 1 d . . . . .
H7 H 0.548959 0.291732 0.437143 0.031 Uiso 1 1 calc R . . . .
C8 C 0.57577(19) 0.4660(3) 0.42908(18) 0.0252(7) Uani 1 1 d . . . . .
C9 C 0.71825(19) 0.5397(3) 0.4908(2) 0.0317(8) Uani 1 1 d . . . . .
C10 C 0.7537(2) 0.5990(3) 0.5613(2) 0.0430(10) Uani 1 1 d . . . . .
H10 H 0.736868 0.581392 0.603261 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8150(2) 0.6856(3) 0.5690(2) 0.0403(9) Uani 1 1 d . . . . .
H11 H 0.839236 0.726717 0.616363 0.048 Uiso 1 1 calc R . . . .
C12 C 0.84033(19) 0.7113(3) 0.50684(18) 0.0260(7) Uani 1 1 d . . . . .
C13 C 0.9021(2) 0.8103(3) 0.51174(19) 0.0271(7) Uani 1 1 d . . . . .
C14 C 0.8059(2) 0.6468(3) 0.43790(19) 0.0332(8) Uani 1 1 d . . . . .
H14 H 0.824330 0.661371 0.396518 0.040 Uiso 1 1 calc R . . . .
C15 C 0.7445(2) 0.5610(3) 0.4294(2) 0.0398(9) Uani 1 1 d . . . . .
H15 H 0.721232 0.518170 0.382608 0.048 Uiso 1 1 calc R . . . .
C16 C 0.5447(2) 0.5736(3) 0.3940(2) 0.0305(7) Uani 1 1 d . . . . .
H16 H 0.578673 0.641699 0.405489 0.037 Uiso 1 1 calc R . . . .
C17 C 0.4613(2) 0.5773(3) 0.3409(2) 0.0314(7) Uani 1 1 d . . . . .
C18 C 0.35556(19) 0.7306(3) 0.2987(2) 0.0297(7) Uani 1 1 d . . . . .
C19 C 0.3122(2) 0.7977(3) 0.23320(19) 0.0326(8) Uani 1 1 d . . . . .
H19 H 0.333021 0.805443 0.192744 0.039 Uiso 1 1 calc R . . . .
C20 C 0.2374(2) 0.8536(3) 0.22798(18) 0.0288(7) Uani 1 1 d . . . . .
H20 H 0.207416 0.898368 0.183372 0.035 Uiso 1 1 calc R . . . .
C21 C 0.20638(18) 0.8439(3) 0.28828(17) 0.0214(6) Uani 1 1 d . . . . .
C22 C 0.12684(18) 0.9079(3) 0.28350(18) 0.0223(7) Uani 1 1 d . . . . .
C23 C 0.2512(2) 0.7756(3) 0.35415(18) 0.0302(7) Uani 1 1 d . . . . .
H23 H 0.231033 0.768411 0.395042 0.036 Uiso 1 1 calc R . . . .
C24 C 0.3258(2) 0.7181(3) 0.35935(19) 0.0353(8) Uani 1 1 d . . . . .
H24 H 0.355453 0.671632 0.403192 0.042 Uiso 1 1 calc R . . . .
C25 C 0.4103(2) 0.4781(3) 0.3232(2) 0.0356(8) Uani 1 1 d . . . . .
H25 H 0.354289 0.482359 0.287547 0.043 Uiso 1 1 calc R . . . .
C26 C 0.3393(2) 0.2706(4) 0.2042(2) 0.0454(10) Uani 1 1 d . . . . .
H26 H 0.387799 0.307845 0.202466 0.054 Uiso 1 1 calc R . . . .
C27 C 0.2732(2) 0.2383(3) 0.1349(2) 0.0403(9) Uani 1 1 d . . . . .
H27 H 0.276990 0.255725 0.086378 0.048 Uiso 1 1 calc R . . . .
C28 C -0.0013(3) -0.3696(4) 0.1219(3) 0.0558(11) Uani 1 1 d . . . . .
H28 H -0.039317 -0.380005 0.070311 0.067 Uiso 1 1 calc R . . . .
C29 C 0.0390(4) -0.5732(4) 0.1135(4) 0.0915(18) Uani 1 1 d . . . . .
H29A H -0.008059 -0.568161 0.063853 0.137 Uiso 1 1 calc GR . . . .
H29B H 0.030051 -0.638497 0.143602 0.137 Uiso 1 1 calc GR . . . .
H29C H 0.090803 -0.585960 0.104153 0.137 Uiso 1 1 calc GR . . . .
C30 C 0.1082(3) -0.4589(5) 0.2346(3) 0.0937(19) Uani 1 1 d . . . . .
H30A H 0.164004 -0.461502 0.231952 0.141 Uiso 1 1 calc GR . . . .
H30B H 0.101032 -0.526192 0.264128 0.141 Uiso 1 1 calc GR . . . .
H30C H 0.102101 -0.386461 0.260146 0.141 Uiso 1 1 calc GR . . . .
O11 O 0.3892(4) 0.1415(4) 0.5878(3) 0.1217(16) Uani 1 1 d . . . . .
O12 O 0.4449(9) -0.0594(12) 0.5304(8) 0.110(4) Uani 0.474(12) 1 d . . . A 1
O12A O 0.3944(10) -0.0891(7) 0.5574(7) 0.111(4) Uani 0.526(12) 1 d . . . A 2
C31 C 0.4560(6) 0.0653(7) 0.6337(4) 0.135(3) Uani 1 1 d . . . . .
H31A H 0.497982 0.112550 0.674187 0.162 Uiso 0.474(12) 1 calc R . . A 1
H31B H 0.433036 0.007272 0.659979 0.162 Uiso 0.474(12) 1 calc R . . A 1
H31C H 0.502301 0.071321 0.614314 0.162 Uiso 0.526(12) 1 calc R . . A 2
H31D H 0.477316 0.093872 0.687712 0.162 Uiso 0.526(12) 1 calc R . . A 2
C32 C 0.4937(8) 0.0094(16) 0.5945(9) 0.100(6) Uani 0.474(12) 1 d . . . A 1
H32A H 0.536190 -0.042419 0.630944 0.120 Uiso 0.474(12) 1 calc R . . A 1
H32B H 0.524087 0.067824 0.575555 0.120 Uiso 0.474(12) 1 calc R . . A 1
C32A C 0.4360(10) -0.0445(10) 0.6337(7) 0.103(6) Uani 0.526(12) 1 d . . . A 2
H32C H 0.399109 -0.053660 0.663453 0.123 Uiso 0.526(12) 1 calc R . . A 2
H32D H 0.487268 -0.090771 0.659962 0.123 Uiso 0.526(12) 1 calc R . . A 2
C33 C 0.3433(8) 0.0870(10) 0.5148(5) 0.205(6) Uani 1 1 d . . . . .
H33A H 0.296357 0.044272 0.521306 0.246 Uiso 0.474(12) 1 calc R . . A 1
H33B H 0.318322 0.150916 0.477521 0.246 Uiso 0.474(12) 1 calc R . . A 1
H33C H 0.291228 0.131813 0.489000 0.246 Uiso 0.526(12) 1 calc R . . A 2
H33D H 0.376974 0.092137 0.481752 0.246 Uiso 0.526(12) 1 calc R . . A 2
C34 C 0.3795(11) 0.0126(13) 0.4801(8) 0.094(5) Uani 0.474(12) 1 d . . . A 1
H34A H 0.402364 0.058887 0.447491 0.112 Uiso 0.474(12) 1 calc R . . A 1
H34B H 0.335488 -0.039037 0.445209 0.112 Uiso 0.474(12) 1 calc R . . A 1
C34A C 0.3255(9) -0.0129(12) 0.5188(9) 0.091(5) Uani 0.526(12) 1 d . . . A 2
H34C H 0.296013 -0.042701 0.465722 0.109 Uiso 0.526(12) 1 calc R . . A 2
H34D H 0.285969 -0.016770 0.546178 0.109 Uiso 0.526(12) 1 calc R . . A 2
O13 O 0.000000 0.2081(4) 0.250000 0.0942(16) Uani 1 2 d S T P . .
H13 H 0.019830 0.156944 0.286490 0.141 Uiso 1 1 d R . . . .
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
O1 Tb1 Tb1 40.84(5) . 3
O1 Tb1 Tb1 36.18(4) 3 3
O1 Tb1 O1 77.02(7) . 3
O1 Tb1 O10 133.03(8) . .
O1 Tb1 C1 102.90(8) . 3
O1 Tb1 C1 26.02(8) 3 3
O2 Tb1 Tb1 87.03(5) 3 3
O2 Tb1 O1 127.69(7) 3 .
O2 Tb1 O1 51.01(7) 3 3
O2 Tb1 O10 76.92(9) 3 .
O2 Tb1 C1 25.00(8) 3 3
O5 Tb1 Tb1 66.39(5) 2_645 3
O5 Tb1 O1 70.78(7) 2_645 3
O5 Tb1 O1 72.76(8) 2_645 .
O5 Tb1 O2 83.69(8) 2_645 3
O5 Tb1 O6 136.35(8) 2_645 4_465
O5 Tb1 O10 71.51(8) 2_645 .
O5 Tb1 C1 76.27(8) 2_645 3
O6 Tb1 Tb1 70.00(6) 4_465 3
O6 Tb1 O1 73.27(7) 4_465 .
O6 Tb1 O1 75.53(8) 4_465 3
O6 Tb1 O2 96.17(9) 4_465 3
O6 Tb1 O10 151.09(8) 4_465 .
O6 Tb1 C1 85.49(9) 4_465 3
O8 Tb1 Tb1 122.87(5) 1_545 3
O8 Tb1 O1 158.77(7) 1_545 3
O8 Tb1 O1 82.15(7) 1_545 .
O8 Tb1 O2 148.72(8) 1_545 3
O8 Tb1 O5 99.27(8) 1_545 2_645
O8 Tb1 O6 102.40(8) 1_545 4_465
O8 Tb1 O9 83.06(7) 1_545 2_545
O8 Tb1 O10 74.65(9) 1_545 .
O8 Tb1 C1 171.68(8) 1_545 3
O9 Tb1 Tb1 140.05(6) 2_545 3
O9 Tb1 O1 116.02(7) 2_545 3
O9 Tb1 O1 141.21(8) 2_545 .
O9 Tb1 O2 77.58(8) 2_545 3
O9 Tb1 O5 145.25(8) 2_545 2_645
O9 Tb1 O6 75.25(8) 2_545 4_465
O9 Tb1 O10 75.85(9) 2_545 .
O9 Tb1 C1 96.58(8) 2_545 3
O10 Tb1 Tb1 136.25(6) . 3
O10 Tb1 O1 117.41(8) . 3
O10 Tb1 C1 97.17(9) . 3
C1 Tb1 Tb1 62.11(6) 3 3
Tb1 O1 Tb1 102.98(7) . 3
C1 O1 Tb1 168.3(2) . .
C1 O1 Tb1 87.15(18) . 3
C1 O2 Tb1 101.39(19) . 3
C6 O3 C5 119.7(3) . .
C8 O4 C9 118.8(2) . .
C13 O5 Tb1 142.8(2) . 2_665
C13 O6 Tb1 134.5(2) . 4_666
C17 O7 C18 119.2(2) . .
C22 O8 Tb1 153.0(2) . 1_565
C22 O9 Tb1 148.5(2) . 2_565
C28 O10 Tb1 130.7(3) . .
C28 N1 C29 119.8(4) . .
C28 N1 C30 123.5(4) . .
C30 N1 C29 116.5(4) . .
O1 C1 Tb1 66.83(16) . 3
O1 C1 C2 120.6(3) . .
O2 C1 Tb1 53.61(15) . 3
O2 C1 O1 120.4(3) . .
O2 C1 C2 119.0(3) . .
C2 C1 Tb1 172.3(2) . 3
C3 C2 C1 120.7(3) . .
C27 C2 C1 119.9(3) . .
C27 C2 C3 119.4(3) . .
C2 C3 H3 119.7 . .
C4 C3 C2 120.7(3) . .
C4 C3 H3 119.7 . .
C3 C4 H4 120.4 . .
C5 C4 C3 119.2(3) . .
C5 C4 H4 120.4 . .
C4 C5 O3 115.2(3) . .
C26 C5 O3 123.6(3) . .
C26 C5 C4 121.1(3) . .
O3 C6 C7 115.4(3) . .
C25 C6 O3 122.8(3) . .
C25 C6 C7 121.7(3) . .
C6 C7 H7 121.1 . .
C8 C7 C6 117.8(3) . .
C8 C7 H7 121.1 . .
C7 C8 O4 114.8(3) . .
C16 C8 O4 122.9(3) . .
C16 C8 C7 122.3(3) . .
C10 C9 O4 117.7(3) . .
C15 C9 O4 120.8(3) . .
C15 C9 C10 121.4(3) . .
C9 C10 H10 120.5 . .
C9 C10 C11 119.0(3) . .
C11 C10 H10 120.5 . .
C10 C11 H11 119.7 . .
C12 C11 C10 120.5(3) . .
C12 C11 H11 119.7 . .
C11 C12 C13 121.5(3) . .
C14 C12 C11 119.0(3) . .
C14 C12 C13 119.4(3) . .
O5 C13 C12 116.2(3) . .
O6 C13 O5 125.5(3) . .
O6 C13 C12 118.2(3) . .
C12 C14 H14 119.5 . .
C12 C14 C15 120.9(3) . .
C15 C14 H14 119.5 . .
C9 C15 C14 119.1(3) . .
C9 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C8 C16 H16 121.1 . .
C8 C16 C17 117.8(3) . .
C17 C16 H16 121.1 . .
C16 C17 O7 116.9(3) . .
C25 C17 O7 121.0(3) . .
C25 C17 C16 122.0(3) . .
C19 C18 O7 115.8(3) . .
C19 C18 C24 121.3(3) . .
C24 C18 O7 122.8(3) . .
C18 C19 H19 120.4 . .
C18 C19 C20 119.3(3) . .
C20 C19 H19 120.4 . .
C19 C20 H20 119.6 . .
C19 C20 C21 120.9(3) . .
C21 C20 H20 119.6 . .
C20 C21 C22 120.6(3) . .
C20 C21 C23 119.0(3) . .
C23 C21 C22 120.4(3) . .
O8 C22 C21 118.0(3) . .
O9 C22 O8 123.8(3) . .
O9 C22 C21 118.2(3) . .
C21 C23 H23 119.8 . .
C24 C23 C21 120.4(3) . .
C24 C23 H23 119.8 . .
C18 C24 C23 119.2(3) . .
C18 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C6 C25 H25 120.8 . .
C17 C25 C6 118.5(3) . .
C17 C25 H25 120.8 . .
C5 C26 H26 120.4 . .
C5 C26 C27 119.1(3) . .
C27 C26 H26 120.4 . .
C2 C27 C26 120.4(3) . .
C2 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
O10 C28 N1 125.6(4) . .
O10 C28 H28 117.2 . .
N1 C28 H28 117.2 . .
N1 C29 H29A 109.5 . .
N1 C29 H29B 109.5 . .
N1 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N1 C30 H30A 109.5 . .
N1 C30 H30B 109.5 . .
N1 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C33 O11 C31 109.7(5) . .
C32 O12 C34 108.1(11) . .
C32A O12A C34A 107.4(11) . .
O11 C31 H31A 108.6 . .
O11 C31 H31B 108.6 . .
O11 C31 H31C 108.4 . .
O11 C31 H31D 108.4 . .
H31A C31 H31B 107.6 . .
H31C C31 H31D 107.5 . .
C32 C31 O11 114.6(9) . .
C32 C31 H31A 108.6 . .
C32 C31 H31B 108.6 . .
C32A C31 O11 115.3(10) . .
C32A C31 H31C 108.4 . .
C32A C31 H31D 108.4 . .
O12 C32 H32A 107.7 . .
O12 C32 H32B 107.7 . .
C31 C32 O12 118.6(12) . .
C31 C32 H32A 107.7 . .
C31 C32 H32B 107.7 . .
H32A C32 H32B 107.1 . .
O12A C32A H32C 109.1 . .
O12A C32A H32D 109.1 . .
C31 C32A O12A 112.3(10) . .
C31 C32A H32C 109.1 . .
C31 C32A H32D 109.1 . .
H32C C32A H32D 107.9 . .
O11 C33 H33A 106.7 . .
O11 C33 H33B 106.7 . .
O11 C33 H33C 108.6 . .
O11 C33 H33D 108.6 . .
H33A C33 H33B 106.6 . .
H33C C33 H33D 107.5 . .
C34 C33 O11 122.4(10) . .
C34 C33 H33A 106.7 . .
C34 C33 H33B 106.7 . .
C34A C33 O11 114.9(12) . .
C34A C33 H33C 108.6 . .
C34A C33 H33D 108.6 . .
O12 C34 H34A 108.3 . .
O12 C34 H34B 108.3 . .
C33 C34 O12 116.1(11) . .
C33 C34 H34A 108.3 . .
C33 C34 H34B 108.3 . .
H34A C34 H34B 107.4 . .
O12A C34A H34C 108.4 . .
O12A C34A H34D 108.4 . .
C33 C34A O12A 115.4(13) . .
C33 C34A H34C 108.4 . .
C33 C34A H34D 108.4 . .
H34C C34A H34D 107.5 . .
H13 O13 H13 94.9 . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Tb1 3.9757(3) 3
Tb1 O1 2.408(2) .
Tb1 O1 2.668(2) 3
Tb1 O2 2.380(2) 3
Tb1 O5 2.327(2) 2_645
Tb1 O6 2.364(2) 4_465
Tb1 O8 2.252(2) 1_545
Tb1 O9 2.303(2) 2_545
Tb1 O10 2.434(2) .
Tb1 C1 2.899(3) 3
O1 C1 1.273(4) .
O2 C1 1.250(4) .
O3 C5 1.390(4) .
O3 C6 1.382(4) .
O4 C8 1.390(4) .
O4 C9 1.392(4) .
O5 C13 1.261(4) .
O6 C13 1.257(4) .
O7 C17 1.384(4) .
O7 C18 1.387(4) .
O8 C22 1.263(4) .
O9 C22 1.246(3) .
O10 C28 1.207(5) .
N1 C28 1.321(5) .
N1 C29 1.454(5) .
N1 C30 1.421(6) .
C1 C2 1.491(4) .
C2 C3 1.381(4) .
C2 C27 1.380(4) .
C3 H3 0.9300 .
C3 C4 1.380(4) .
C4 H4 0.9300 .
C4 C5 1.378(4) .
C5 C26 1.376(5) .
C6 C7 1.384(4) .
C6 C25 1.376(5) .
C7 H7 0.9300 .
C7 C8 1.378(4) .
C8 C16 1.376(4) .
C9 C10 1.372(5) .
C9 C15 1.367(5) .
C10 H10 0.9300 .
C10 C11 1.387(5) .
C11 H11 0.9300 .
C11 C12 1.380(4) .
C12 C13 1.503(4) .
C12 C14 1.378(4) .
C14 H14 0.9300 .
C14 C15 1.380(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C16 C17 1.383(4) .
C17 C25 1.369(5) .
C18 C19 1.371(4) .
C18 C24 1.379(4) .
C19 H19 0.9300 .
C19 C20 1.381(4) .
C20 H20 0.9300 .
C20 C21 1.385(4) .
C21 C22 1.495(4) .
C21 C23 1.389(4) .
C23 H23 0.9300 .
C23 C24 1.386(4) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26 0.9300 .
C26 C27 1.390(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
O11 C31 1.416(8) .
O11 C33 1.408(9) .
O12 C32 1.388(16) .
O12 C34 1.401(15) .
O12A C32A 1.399(14) .
O12A C34A 1.404(16) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 H31C 0.9700 .
C31 H31D 0.9700 .
C31 C32 1.281(14) .
C31 C32A 1.275(12) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32A H32C 0.9700 .
C32A H32D 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
C33 H33D 0.9700 .
C33 C34 1.324(15) .
C33 C34A 1.169(16) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34A H34C 0.9700 .
C34A H34D 0.9700 .
O13 H13 0.8476 2
O13 H13 0.8476 .
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 C1 Tb1 -150.5(10) . 3
Tb1 O1 C1 O2 -149.7(8) . .
Tb1 O1 C1 O2 0.9(3) 3 .
Tb1 O1 C1 C2 -177.8(3) 3 .
Tb1 O1 C1 C2 31.6(12) . .
Tb1 O2 C1 O1 -1.0(3) 3 .
Tb1 O2 C1 C2 177.7(2) 3 .
Tb1 O5 C13 O6 -8.6(6) 2_665 .
Tb1 O5 C13 C12 170.5(2) 2_665 .
Tb1 O6 C13 O5 12.8(5) 4_666 .
Tb1 O6 C13 C12 -166.4(2) 4_666 .
Tb1 O8 C22 O9 -109.8(4) 1_565 .
Tb1 O8 C22 C21 72.2(5) 1_565 .
Tb1 O9 C22 O8 40.0(6) 2_565 .
Tb1 O9 C22 C21 -142.0(3) 2_565 .
Tb1 O10 C28 N1 144.7(3) . .
O1 C1 C2 C3 -18.0(5) . .
O1 C1 C2 C27 160.9(3) . .
O2 C1 C2 C3 163.3(3) . .
O2 C1 C2 C27 -17.9(5) . .
O3 C5 C26 C27 175.6(3) . .
O3 C6 C7 C8 -177.3(3) . .
O3 C6 C25 C17 177.2(3) . .
O4 C8 C16 C17 -178.0(3) . .
O4 C9 C10 C11 179.3(3) . .
O4 C9 C15 C14 -178.8(3) . .
O7 C17 C25 C6 175.3(3) . .
O7 C18 C19 C20 -175.6(3) . .
O7 C18 C24 C23 174.6(3) . .
C1 C2 C3 C4 176.9(3) . .
C1 C2 C27 C26 -176.0(3) . .
C2 C3 C4 C5 -0.2(5) . .
C3 C2 C27 C26 2.9(6) . .
C3 C4 C5 O3 -175.1(3) . .
C3 C4 C5 C26 1.5(5) . .
C4 C5 C26 C27 -0.7(6) . .
C5 O3 C6 C7 -150.1(3) . .
C5 O3 C6 C25 32.7(5) . .
C5 C26 C27 C2 -1.6(6) . .
C6 O3 C5 C4 -142.3(3) . .
C6 O3 C5 C26 41.2(5) . .
C6 C7 C8 O4 178.1(3) . .
C6 C7 C8 C16 -0.2(5) . .
C7 C6 C25 C17 0.2(5) . .
C7 C8 C16 C17 0.1(5) . .
C8 O4 C9 C10 119.5(4) . .
C8 O4 C9 C15 -63.8(4) . .
C8 C16 C17 O7 -175.6(3) . .
C8 C16 C17 C25 0.1(5) . .
C9 O4 C8 C7 163.8(3) . .
C9 O4 C8 C16 -18.0(5) . .
C9 C10 C11 C12 -0.4(6) . .
C10 C9 C15 C14 -2.2(6) . .
C10 C11 C12 C13 175.8(3) . .
C10 C11 C12 C14 -2.1(5) . .
C11 C12 C13 O5 166.5(3) . .
C11 C12 C13 O6 -14.3(5) . .
C11 C12 C14 C15 2.6(5) . .
C12 C14 C15 C9 -0.4(5) . .
C13 C12 C14 C15 -175.4(3) . .
C14 C12 C13 O5 -15.6(4) . .
C14 C12 C13 O6 163.6(3) . .
C15 C9 C10 C11 2.6(6) . .
C16 C17 C25 C6 -0.2(5) . .
C17 O7 C18 C19 -149.8(3) . .
C17 O7 C18 C24 34.6(5) . .
C18 O7 C17 C16 -132.0(3) . .
C18 O7 C17 C25 52.2(5) . .
C18 C19 C20 C21 0.8(5) . .
C19 C18 C24 C23 -0.7(5) . .
C19 C20 C21 C22 178.0(3) . .
C19 C20 C21 C23 -0.8(5) . .
C20 C21 C22 O8 15.7(4) . .
C20 C21 C22 O9 -162.4(3) . .
C20 C21 C23 C24 0.0(5) . .
C21 C23 C24 C18 0.7(5) . .
C22 C21 C23 C24 -178.8(3) . .
C23 C21 C22 O8 -165.5(3) . .
C23 C21 C22 O9 16.3(4) . .
C24 C18 C19 C20 0.0(5) . .
C25 C6 C7 C8 0.0(5) . .
C27 C2 C3 C4 -2.0(5) . .
C29 N1 C28 O10 -177.2(4) . .
C30 N1 C28 O10 -2.3(7) . .
O11 C31 C32 O12 -55(2) . .
O11 C31 C32A O12A 50.5(19) . .
O11 C33 C34 O12 34(3) . .
O11 C33 C34A O12A -56(2) . .
C31 O11 C33 C34 -30.5(19) . .
C31 O11 C33 C34A 46.4(18) . .
C32 O12 C34 C33 -40(2) . .
C32A O12A C34A C33 58(2) . .
C33 O11 C31 C32 38.8(15) . .
C33 O11 C31 C32A -43.7(15) . .
C34 O12 C32 C31 53(2) . .
C34A O12A C32A C31 -53(2) . .
