#------------------------------------------------------------------------------
#$Date: 2019-09-20 07:00:29 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/84/2108487.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108487
loop_
_publ_author_name
'Hu, Yi-Chen'
'Bai, Chao'
'Hu, Huai-Ming'
'Li, Chuan-Ti'
'Zhang, Tian-Hua'
'Liu, Weisheng'
_publ_section_title
;
 Lanthanide coordination polymers based on designed bifunctional
 2-(2,2':6',2{^{\prime\prime}}-terpyridin-4'-yl)benzenesulfonate ligand:
 syntheses, structural diversity and highly tunable emission
;
_journal_coeditor_code           UM5030SUP1
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619010047
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C29 H18 N3 O7 S Tb'
_chemical_formula_sum            'C29 H18 N3 O7 S Tb'
_chemical_formula_weight         711.44
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.756(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1190(10)
_cell_length_b                   13.4630(15)
_cell_length_c                   20.674(2)
_cell_measurement_reflns_used    5396
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.50
_cell_volume                     2514.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12344
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.988
_exptl_absorpt_coefficient_mu    2.953
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0220
_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)+(0.0202P)²+1.1962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3901
_reflns_number_total             4429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            um5030sup1.cif
_cod_data_source_block           7
_cod_original_cell_volume        2514.8(5)
_cod_database_code               2108487
_publcif_datablock.id            {c0aea4d2-6bda-45dc-94ad-68b60cfa9bc2}
_shelx_shelxl_version_number     2014/7
_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.
;
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
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
Tb1 Tb 0.27704(2) 0.91890(2) 0.55400(2) 0.01927(6) Uani 1 1 d . .
S1 S 0.28374(10) 0.49291(7) 0.77860(4) 0.0339(2) Uani 1 1 d . .
N1 N 0.5138(3) 0.89674(18) 0.63338(13) 0.0236(6) Uani 1 1 d . .
N2 N 0.3318(3) 0.74370(18) 0.59182(12) 0.0219(6) Uani 1 1 d . .
N3 N 0.1464(3) 0.78131(18) 0.48184(12) 0.0260(6) Uani 1 1 d . .
O1 O 0.2576(3) 0.42859(18) 0.83338(11) 0.0376(6) Uani 1 1 d . .
O2 O 0.3915(3) 0.56879(19) 0.79881(13) 0.0567(8) Uani 1 1 d . .
O3 O 0.1486(3) 0.5273(2) 0.74090(13) 0.0601(8) Uani 1 1 d . .
O4 O 0.3509(2) 1.08309(15) 0.56182(10) 0.0257(5) Uani 1 1 d . .
O5 O 0.5405(2) 1.12528(16) 0.51044(10) 0.0281(5) Uani 1 1 d . .
O6 O 0.1957(2) 1.00117(15) 0.45648(10) 0.0247(5) Uani 1 1 d . .
O7 O -0.0307(2) 1.06443(17) 0.43899(11) 0.0314(5) Uani 1 1 d . .
C1 C 0.6037(3) 0.9724(3) 0.65144(17) 0.0313(8) Uani 1 1 d . .
H1 H 0.5972 1.0288 0.6253 0.038 Uiso 1 1 calc R U
C2 C 0.7057(4) 0.9716(3) 0.7066(2) 0.0491(11) Uani 1 1 d . .
H2 H 0.7691 1.0252 0.7169 0.059 Uiso 1 1 calc R U
C3 C 0.7116(5) 0.8902(3) 0.7460(2) 0.0628(14) Uani 1 1 d . .
H3 H 0.7768 0.8886 0.7847 0.075 Uiso 1 1 calc R U
C4 C 0.6210(4) 0.8105(3) 0.72836(19) 0.0482(11) Uani 1 1 d . .
H4 H 0.6253 0.7543 0.7547 0.058 Uiso 1 1 calc R U
C5 C 0.5238(3) 0.8143(2) 0.67129(15) 0.0252(7) Uani 1 1 d . .
C6 C 0.4321(3) 0.7282(2) 0.64597(15) 0.0233(7) Uani 1 1 d . .
C7 C 0.4566(3) 0.6341(2) 0.67247(15) 0.0269(7) Uani 1 1 d . .
H7 H 0.5233 0.6253 0.7102 0.032 Uiso 1 1 calc R U
C8 C 0.3818(3) 0.5530(2) 0.64268(15) 0.0252(7) Uani 1 1 d . .
C9 C 0.2881(3) 0.5693(2) 0.58528(16) 0.0266(7) Uani 1 1 d . .
H9 H 0.2409 0.5159 0.5629 0.032 Uiso 1 1 calc R U
C10 C 0.2639(3) 0.6648(2) 0.56081(14) 0.0234(7) Uani 1 1 d . .
C11 C 0.1650(3) 0.6850(2) 0.49866(15) 0.0234(7) Uani 1 1 d . .
C12 C 0.0964(4) 0.6096(3) 0.46006(18) 0.0381(9) Uani 1 1 d . .
H12 H 0.1128 0.5436 0.4723 0.046 Uiso 1 1 calc R U
C13 C 0.0038(4) 0.6323(3) 0.40355(18) 0.0416(9) Uani 1 1 d . .
H13 H -0.0413 0.5824 0.3768 0.050 Uiso 1 1 calc R U
C14 C -0.0200(4) 0.7311(3) 0.38779(18) 0.0418(9) Uani 1 1 d . .
H14 H -0.0848 0.7492 0.3510 0.050 Uiso 1 1 calc R U
C15 C 0.0537(4) 0.8026(3) 0.42731(17) 0.0346(8) Uani 1 1 d . .
H15 H 0.0386 0.8690 0.4157 0.042 Uiso 1 1 calc R U
C16 C 0.4085(3) 0.4486(2) 0.66687(15) 0.0254(7) Uani 1 1 d . .
C17 C 0.4740(4) 0.3834(3) 0.62709(17) 0.0336(8) Uani 1 1 d . .
H17 H 0.5034 0.4070 0.5886 0.040 Uiso 1 1 calc R U
C18 C 0.4964(4) 0.2844(3) 0.64344(18) 0.0387(9) Uani 1 1 d . .
H18 H 0.5439 0.2426 0.6171 0.046 Uiso 1 1 calc R U
C19 C 0.4477(4) 0.2486(3) 0.69914(18) 0.0421(9) Uani 1 1 d . .
H19 H 0.4580 0.1815 0.7095 0.051 Uiso 1 1 calc R U
C20 C 0.3833(4) 0.3122(2) 0.73981(17) 0.0355(8) Uani 1 1 d . .
H20 H 0.3515 0.2873 0.7775 0.043 Uiso 1 1 calc R U
C21 C 0.3654(3) 0.4124(2) 0.72516(15) 0.0266(7) Uani 1 1 d . .
C22 C 0.4061(3) 1.1305(2) 0.51841(15) 0.0230(7) Uani 1 1 d . .
C23 C 0.3092(3) 1.2023(2) 0.47531(15) 0.0224(7) Uani 1 1 d . .
C24 C 0.3608(4) 1.2985(2) 0.46803(17) 0.0305(8) Uani 1 1 d . .
H24 H 0.4526 1.3170 0.4898 0.037 Uiso 1 1 calc R U
C25 C 0.2777(4) 1.3668(3) 0.42897(19) 0.0392(9) Uani 1 1 d . .
H25 H 0.3135 1.4309 0.4252 0.047 Uiso 1 1 calc R U
C26 C 0.1418(4) 1.3405(3) 0.39552(19) 0.0435(10) Uani 1 1 d . .
H26 H 0.0870 1.3859 0.3682 0.052 Uiso 1 1 calc R U
C27 C 0.0886(4) 1.2460(3) 0.40317(17) 0.0352(8) Uani 1 1 d . .
H27 H -0.0038 1.2287 0.3814 0.042 Uiso 1 1 calc R U
C28 C 0.1694(3) 1.1757(2) 0.44265(15) 0.0249(7) Uani 1 1 d . .
C29 C 0.1068(3) 1.0733(2) 0.44688(15) 0.0232(7) Uani 1 1 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'
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'
S S 0.1246 0.1234 '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
O7 Tb1 O4 100.47(8) 3_576 .
O7 Tb1 O6 78.87(8) 3_576 .
O4 Tb1 O6 70.23(7) . .
O7 Tb1 O5 147.30(8) 3_576 3_676
O4 Tb1 O5 93.43(8) . 3_676
O6 Tb1 O5 78.27(7) . 3_676
O7 Tb1 O1 70.91(8) 3_576 2_556
O4 Tb1 O1 87.44(8) . 2_556
O6 Tb1 O1 138.27(7) . 2_556
O5 Tb1 O1 139.73(8) 3_676 2_556
O7 Tb1 N2 103.20(8) 3_576 .
O4 Tb1 N2 146.34(8) . .
O6 Tb1 N2 137.84(8) . .
O5 Tb1 N2 79.19(8) 3_676 .
O1 Tb1 N2 78.19(8) 2_556 .
O7 Tb1 N1 136.62(8) 3_576 .
O4 Tb1 N1 81.55(8) . .
O6 Tb1 N1 139.10(8) . .
O5 Tb1 N1 74.43(8) 3_676 .
O1 Tb1 N1 65.88(8) 2_556 .
N2 Tb1 N1 64.80(8) . .
O7 Tb1 N3 74.00(8) 3_576 .
O4 Tb1 N3 147.01(8) . .
O6 Tb1 N3 76.81(8) . .
O5 Tb1 N3 78.24(8) 3_676 .
O1 Tb1 N3 119.49(8) 2_556 .
N2 Tb1 N3 63.96(8) . .
N1 Tb1 N3 125.18(8) . .
O2 S1 O3 115.39(19) . .
O2 S1 O1 111.70(16) . .
O3 S1 O1 112.94(17) . .
O2 S1 C21 106.61(16) . .
O3 S1 C21 104.98(16) . .
O1 S1 C21 104.12(15) . .
C1 N1 C5 118.3(3) . .
C1 N1 Tb1 121.9(2) . .
C5 N1 Tb1 116.99(19) . .
C10 N2 C6 119.0(3) . .
C10 N2 Tb1 122.17(19) . .
C6 N2 Tb1 118.85(19) . .
C15 N3 C11 117.7(3) . .
C15 N3 Tb1 121.5(2) . .
C11 N3 Tb1 120.8(2) . .
S1 O1 Tb1 146.84(15) . 2_546
C22 O4 Tb1 125.14(19) . .
C22 O5 Tb1 150.0(2) . 3_676
C29 O6 Tb1 128.58(19) . .
C29 O7 Tb1 164.3(2) . 3_576
N1 C1 C2 123.5(3) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 118.1(3) . .
C3 C2 H2 121.0 . .
C1 C2 H2 121.0 . .
C2 C3 C4 119.8(4) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 119.5(4) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C5 C4 120.7(3) . .
N1 C5 C6 116.5(3) . .
C4 C5 C6 122.7(3) . .
N2 C6 C7 121.3(3) . .
N2 C6 C5 117.0(3) . .
C7 C6 C5 121.5(3) . .
C6 C7 C8 120.0(3) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C9 C8 C7 117.8(3) . .
C9 C8 C16 119.3(3) . .
C7 C8 C16 122.8(3) . .
C8 C9 C10 120.6(3) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
N2 C10 C9 121.1(3) . .
N2 C10 C11 116.9(3) . .
C9 C10 C11 122.0(3) . .
N3 C11 C12 121.7(3) . .
N3 C11 C10 116.0(3) . .
C12 C11 C10 122.4(3) . .
C13 C12 C11 120.1(3) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C14 C13 C12 118.2(3) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
C15 C14 C13 119.0(3) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
N3 C15 C14 123.3(3) . .
N3 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
C17 C16 C21 118.7(3) . .
C17 C16 C8 117.2(3) . .
C21 C16 C8 124.0(3) . .
C18 C17 C16 121.6(3) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C19 C18 C17 119.2(3) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 120.2(3) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 C21 121.0(3) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C20 C21 C16 119.1(3) . .
C20 C21 S1 120.2(3) . .
C16 C21 S1 120.7(2) . .
O5 C22 O4 123.6(3) . .
O5 C22 C23 117.3(3) . .
O4 C22 C23 119.0(3) . .
C24 C23 C28 118.8(3) . .
C24 C23 C22 118.6(3) . .
C28 C23 C22 122.6(3) . .
C25 C24 C23 121.1(3) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C24 C25 C26 120.4(3) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 119.0(3) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C26 C27 C28 121.8(3) . .
C26 C27 H27 119.1 . .
C28 C27 H27 119.1 . .
C27 C28 C23 118.8(3) . .
C27 C28 C29 118.9(3) . .
C23 C28 C29 122.3(3) . .
O7 C29 O6 124.0(3) . .
O7 C29 C28 117.7(3) . .
O6 C29 C28 118.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O7 2.281(2) 3_576
Tb1 O4 2.310(2) .
Tb1 O6 2.332(2) .
Tb1 O5 2.344(2) 3_676
Tb1 O1 2.395(2) 2_556
Tb1 N2 2.514(2) .
Tb1 N1 2.547(3) .
Tb1 N3 2.568(3) .
S1 O2 1.440(3) .
S1 O3 1.442(3) .
S1 O1 1.470(2) .
S1 C21 1.781(3) .
N1 C1 1.329(4) .
N1 C5 1.355(4) .
N2 C10 1.347(4) .
N2 C6 1.363(4) .
N3 C15 1.346(4) .
N3 C11 1.347(4) .
O1 Tb1 2.395(2) 2_546
O4 C22 1.260(4) .
O5 C22 1.260(4) .
O5 Tb1 2.344(2) 3_676
O6 C29 1.263(4) .
O7 C29 1.249(4) .
O7 Tb1 2.281(2) 3_576
C1 C2 1.371(5) .
C1 H1 0.9300 .
C2 C3 1.362(6) .
C2 H2 0.9300 .
C3 C4 1.374(5) .
C3 H3 0.9300 .
C4 C5 1.378(4) .
C4 H4 0.9300 .
C5 C6 1.483(4) .
C6 C7 1.387(4) .
C7 C8 1.387(4) .
C7 H7 0.9300 .
C8 C9 1.383(4) .
C8 C16 1.501(4) .
C9 C10 1.388(4) .
C9 H9 0.9300 .
C10 C11 1.492(4) .
C11 C12 1.387(4) .
C12 C13 1.380(5) .
C12 H12 0.9300 .
C13 C14 1.380(5) .
C13 H13 0.9300 .
C14 C15 1.377(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.391(5) .
C16 C21 1.405(4) .
C17 C18 1.384(5) .
C17 H17 0.9300 .
C18 C19 1.376(5) .
C18 H18 0.9300 .
C19 C20 1.385(5) .
C19 H19 0.9300 .
C20 C21 1.387(4) .
C20 H20 0.9300 .
C22 C23 1.515(4) .
C23 C24 1.392(4) .
C23 C28 1.406(4) .
C24 C25 1.381(5) .
C24 H24 0.9300 .
C25 C26 1.381(5) .
C25 H25 0.9300 .
C26 C27 1.379(5) .
C26 H26 0.9300 .
C27 C28 1.394(4) .
C27 H27 0.9300 .
C28 C29 1.499(4) .
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
C15 H15 O6 0.93 2.37 2.996(4) 124.7
C1 H1 O4 0.93 2.55 3.133(4) 121.1
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
O2 S1 O1 Tb1 41.9(3) . 2_546
O3 S1 O1 Tb1 -90.2(3) . 2_546
C21 S1 O1 Tb1 156.5(2) . 2_546
C5 N1 C1 C2 -0.4(5) . .
Tb1 N1 C1 C2 160.2(3) . .
N1 C1 C2 C3 -2.2(6) . .
C1 C2 C3 C4 2.7(7) . .
C2 C3 C4 C5 -0.8(7) . .
C1 N1 C5 C4 2.4(5) . .
Tb1 N1 C5 C4 -159.2(3) . .
C1 N1 C5 C6 -174.1(3) . .
Tb1 N1 C5 C6 24.4(3) . .
C3 C4 C5 N1 -1.8(6) . .
C3 C4 C5 C6 174.4(4) . .
C10 N2 C6 C7 -5.2(4) . .
Tb1 N2 C6 C7 174.0(2) . .
C10 N2 C6 C5 169.0(3) . .
Tb1 N2 C6 C5 -11.7(3) . .
N1 C5 C6 N2 -8.7(4) . .
C4 C5 C6 N2 174.9(3) . .
N1 C5 C6 C7 165.5(3) . .
C4 C5 C6 C7 -10.9(5) . .
N2 C6 C7 C8 2.0(5) . .
C5 C6 C7 C8 -171.9(3) . .
C6 C7 C8 C9 2.4(5) . .
C6 C7 C8 C16 176.9(3) . .
C7 C8 C9 C10 -3.7(5) . .
C16 C8 C9 C10 -178.4(3) . .
C6 N2 C10 C9 3.8(4) . .
Tb1 N2 C10 C9 -175.4(2) . .
C6 N2 C10 C11 -174.9(3) . .
Tb1 N2 C10 C11 5.9(3) . .
C8 C9 C10 N2 0.6(5) . .
C8 C9 C10 C11 179.3(3) . .
C15 N3 C11 C12 2.7(5) . .
Tb1 N3 C11 C12 -179.4(3) . .
C15 N3 C11 C10 -177.6(3) . .
Tb1 N3 C11 C10 0.2(4) . .
N2 C10 C11 N3 -3.9(4) . .
C9 C10 C11 N3 177.4(3) . .
N2 C10 C11 C12 175.8(3) . .
C9 C10 C11 C12 -2.9(5) . .
N3 C11 C12 C13 -1.5(5) . .
C10 C11 C12 C13 178.9(3) . .
C11 C12 C13 C14 -1.2(6) . .
C12 C13 C14 C15 2.6(6) . .
C11 N3 C15 C14 -1.2(5) . .
Tb1 N3 C15 C14 -179.1(3) . .
C13 C14 C15 N3 -1.4(6) . .
C9 C8 C16 C17 61.9(4) . .
C7 C8 C16 C17 -112.5(4) . .
C9 C8 C16 C21 -115.1(4) . .
C7 C8 C16 C21 70.5(4) . .
C21 C16 C17 C18 0.4(5) . .
C8 C16 C17 C18 -176.7(3) . .
C16 C17 C18 C19 2.5(5) . .
C17 C18 C19 C20 -3.0(5) . .
C18 C19 C20 C21 0.6(5) . .
C19 C20 C21 C16 2.4(5) . .
C19 C20 C21 S1 -179.4(3) . .
C17 C16 C21 C20 -2.8(5) . .
C8 C16 C21 C20 174.0(3) . .
C17 C16 C21 S1 179.0(2) . .
C8 C16 C21 S1 -4.1(4) . .
O2 S1 C21 C20 121.1(3) . .
O3 S1 C21 C20 -116.1(3) . .
O1 S1 C21 C20 2.8(3) . .
O2 S1 C21 C16 -60.8(3) . .
O3 S1 C21 C16 62.1(3) . .
O1 S1 C21 C16 -179.0(3) . .
Tb1 O5 C22 O4 115.5(4) 3_676 .
Tb1 O5 C22 C23 -67.9(5) 3_676 .
Tb1 O4 C22 O5 -81.4(3) . .
Tb1 O4 C22 C23 102.0(3) . .
O5 C22 C23 C24 -47.2(4) . .
O4 C22 C23 C24 129.6(3) . .
O5 C22 C23 C28 133.0(3) . .
O4 C22 C23 C28 -50.2(4) . .
C28 C23 C24 C25 -0.7(5) . .
C22 C23 C24 C25 179.5(3) . .
C23 C24 C25 C26 -0.8(5) . .
C24 C25 C26 C27 1.8(6) . .
C25 C26 C27 C28 -1.3(6) . .
C26 C27 C28 C23 -0.2(5) . .
C26 C27 C28 C29 -178.0(3) . .
C24 C23 C28 C27 1.2(5) . .
C22 C23 C28 C27 -179.0(3) . .
C24 C23 C28 C29 178.9(3) . .
C22 C23 C28 C29 -1.3(5) . .
Tb1 O7 C29 O6 129.9(7) 3_576 .
Tb1 O7 C29 C28 -52.0(9) 3_576 .
Tb1 O6 C29 O7 -82.5(4) . .
Tb1 O6 C29 C28 99.4(3) . .
C27 C28 C29 O7 -29.0(4) . .
C23 C28 C29 O7 153.3(3) . .
C27 C28 C29 O6 149.2(3) . .
C23 C28 C29 O6 -28.5(4) . .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{6456c019-cb39-42d2-ae91-fe4653e4d292} y y y
{0d29b036-8cbf-4327-bd69-c36f6c4a5615} y y y
{9bc08b54-ac99-4153-b0dc-cf740312499a} y y y
{9fe029d4-56a1-4d1b-acce-11b1d7da1f73} y y y
{3fd38e29-dbe0-44c8-a40d-996ce902da52} y y y
{1c788c4f-b12b-4f2a-9dab-f4c031f680ac} y y y
{c0aea4d2-6bda-45dc-94ad-68b60cfa9bc2} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

_cod_database_fobs_code 2108487
