#------------------------------------------------------------------------------
#$Date: 2019-09-20 07:00:29 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/84/2108485.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_2108485
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         '2(C29 H18 N3 O7 S Yb), O'
_chemical_formula_sum            'C58 H36 N6 O15 S2 Yb2'
_chemical_formula_weight         1467.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.203(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0067(12)
_cell_length_b                   16.9842(19)
_cell_length_c                   14.5971(16)
_cell_measurement_reflns_used    3822
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.40
_cell_volume                     2620.4(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12880
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.270
_exptl_absorpt_coefficient_mu    3.706
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+1.1125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3881
_reflns_number_total             4638
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            um5030sup1.cif
_cod_data_source_block           5
_cod_database_code               2108485
_publcif_datablock.id            {3fd38e29-dbe0-44c8-a40d-996ce902da52}
_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Yb1 Yb 0.55123(2) 1.02537(2) 0.68995(2) 0.02117(8) Uani 1 1 d . . .
S1 S -0.13273(12) 0.95704(7) 0.71853(11) 0.0338(3) Uani 1 1 d . . .
N1 N 0.3491(4) 1.0927(2) 0.5989(3) 0.0267(9) Uani 1 1 d . . .
N2 N 0.3532(4) 0.9805(2) 0.7280(3) 0.0228(9) Uani 1 1 d . . .
N3 N 0.5793(4) 0.9567(2) 0.8498(3) 0.0273(9) Uani 1 1 d . . .
O1 O -0.2654(3) 0.9526(2) 0.7188(2) 0.0313(8) Uani 1 1 d . . .
O2 O -0.0519(4) 0.9883(3) 0.8044(3) 0.0648(15) Uani 1 1 d . . .
O3 O -0.1206(4) 0.9936(2) 0.6326(4) 0.0623(14) Uani 1 1 d . . .
O4 O 0.4776(3) 0.92488(19) 0.5905(2) 0.0301(8) Uani 1 1 d . . .
O5 O 0.3970(3) 0.9206(2) 0.4327(2) 0.0313(8) Uani 1 1 d . . .
O6 O 0.4814(3) 0.6398(2) 0.7230(2) 0.0386(9) Uani 1 1 d . . .
O7 O 0.2882(3) 0.6064(2) 0.7157(2) 0.0363(9) Uani 1 1 d . . .
C1 C 0.3488(5) 1.1626(3) 0.5576(4) 0.0367(13) Uani 1 1 d . . .
H1 H 0.4260 1.1838 0.5559 0.044 Uiso 1 1 calc R U .
C2 C 0.2413(5) 1.2055(3) 0.5176(4) 0.0418(14) Uani 1 1 d . . .
H2 H 0.2457 1.2539 0.4889 0.050 Uiso 1 1 calc R U .
C3 C 0.1271(5) 1.1748(4) 0.5209(4) 0.0415(14) Uani 1 1 d . . .
H3 H 0.0523 1.2021 0.4941 0.050 Uiso 1 1 calc R U .
C4 C 0.1248(5) 1.1037(3) 0.5642(3) 0.0335(12) Uani 1 1 d . . .
H4 H 0.0483 1.0823 0.5672 0.040 Uiso 1 1 calc R U .
C5 C 0.2365(5) 1.0637(3) 0.6035(3) 0.0267(11) Uani 1 1 d . . .
C6 C 0.2427(5) 0.9928(3) 0.6629(3) 0.0258(11) Uani 1 1 d . . .
C7 C 0.1369(4) 0.9451(3) 0.6553(3) 0.0270(11) Uani 1 1 d . . .
H7 H 0.0634 0.9528 0.6059 0.032 Uiso 1 1 calc R U .
C8 C 0.1425(4) 0.8862(3) 0.7221(3) 0.0259(11) Uani 1 1 d . . .
C9 C 0.2562(4) 0.8763(3) 0.7924(3) 0.0313(12) Uani 1 1 d . . .
H9 H 0.2638 0.8375 0.8386 0.038 Uiso 1 1 calc R U .
C10 C 0.3587(4) 0.9246(3) 0.7937(3) 0.0254(11) Uani 1 1 d . . .
C11 C 0.4805(4) 0.9217(3) 0.8700(3) 0.0263(11) Uani 1 1 d . . .
C12 C 0.4903(5) 0.8896(3) 0.9594(4) 0.0399(14) Uani 1 1 d . . .
H12 H 0.4215 0.8638 0.9709 0.048 Uiso 1 1 calc R U .
C13 C 0.6021(5) 0.8960(4) 1.0309(4) 0.0474(16) Uani 1 1 d . . .
H13 H 0.6087 0.8769 1.0918 0.057 Uiso 1 1 calc R U .
C14 C 0.7036(5) 0.9312(4) 1.0102(4) 0.0440(15) Uani 1 1 d . . .
H14 H 0.7807 0.9359 1.0566 0.053 Uiso 1 1 calc R U .
C15 C 0.6886(5) 0.9597(3) 0.9182(4) 0.0353(13) Uani 1 1 d . . .
H15 H 0.7583 0.9820 0.9039 0.042 Uiso 1 1 calc R U .
C16 C 0.0347(4) 0.8316(3) 0.7187(3) 0.0253(11) Uani 1 1 d . . .
C17 C 0.0590(5) 0.7513(3) 0.7197(4) 0.0329(12) Uani 1 1 d . . .
H17 H 0.1392 0.7345 0.7191 0.039 Uiso 1 1 calc R U .
C18 C -0.0313(5) 0.6958(3) 0.7214(4) 0.0387(13) Uani 1 1 d . . .
H18 H -0.0123 0.6425 0.7212 0.046 Uiso 1 1 calc R U .
C19 C -0.1495(5) 0.7196(3) 0.7234(4) 0.0359(13) Uani 1 1 d . . .
H19 H -0.2105 0.6825 0.7261 0.043 Uiso 1 1 calc R U .
C20 C -0.1777(4) 0.7993(3) 0.7215(4) 0.0317(12) Uani 1 1 d . . .
H20 H -0.2580 0.8152 0.7227 0.038 Uiso 1 1 calc R U .
C21 C -0.0878(4) 0.8557(3) 0.7176(3) 0.0240(10) Uani 1 1 d . . .
C22 C 0.4088(4) 0.8961(3) 0.5156(3) 0.0212(10) Uani 1 1 d . . .
C23 C 0.3348(4) 0.8227(3) 0.5240(3) 0.0200(10) Uani 1 1 d . . .
C24 C 0.2222(4) 0.8056(3) 0.4556(3) 0.0269(11) Uani 1 1 d . . .
H24 H 0.1925 0.8388 0.4034 0.032 Uiso 1 1 calc R U .
C25 C 0.1546(4) 0.7396(3) 0.4653(3) 0.0284(11) Uani 1 1 d . . .
H25 H 0.0786 0.7286 0.4199 0.034 Uiso 1 1 calc R U .
C26 C 0.1989(4) 0.6896(3) 0.5418(3) 0.0270(11) Uani 1 1 d . . .
H26 H 0.1517 0.6458 0.5490 0.032 Uiso 1 1 calc R U .
C27 C 0.3143(4) 0.7050(3) 0.6081(3) 0.0222(10) Uani 1 1 d . . .
C28 C 0.3812(4) 0.7723(3) 0.6001(3) 0.0206(10) Uani 1 1 d . . .
H28 H 0.4569 0.7836 0.6457 0.025 Uiso 1 1 calc R U .
C29 C 0.3639(5) 0.6480(3) 0.6878(3) 0.0252(11) Uani 1 1 d . . .
O8 O 0.9993(13) 0.9560(8) 0.9956(10) 0.131(6) Uani 0.5 1 d . . P
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'
Yb Yb -0.3850 5.5486 '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
O5 Yb1 O4 85.43(12) 3_676 .
O5 Yb1 O1 87.70(12) 3_676 1_655
O4 Yb1 O1 81.36(12) . 1_655
O5 Yb1 O7 84.86(12) 3_676 2_656
O4 Yb1 O7 154.15(12) . 2_656
O1 Yb1 O7 74.37(12) 1_655 2_656
O5 Yb1 O6 101.63(12) 3_676 2_656
O4 Yb1 O6 151.43(12) . 2_656
O1 Yb1 O6 126.15(12) 1_655 2_656
O7 Yb1 O6 54.35(11) 2_656 2_656
O5 Yb1 N2 137.41(12) 3_676 .
O4 Yb1 N2 74.49(12) . .
O1 Yb1 N2 124.52(12) 1_655 .
O7 Yb1 N2 127.11(12) 2_656 .
O6 Yb1 N2 82.07(12) 2_656 .
O5 Yb1 N1 77.04(12) 3_676 .
O4 Yb1 N1 84.12(13) . .
O1 Yb1 N1 159.70(12) 1_655 .
O7 Yb1 N1 116.76(13) 2_656 .
O6 Yb1 N1 70.87(12) 2_656 .
N2 Yb1 N1 64.04(12) . .
O5 Yb1 N3 158.93(13) 3_676 .
O4 Yb1 N3 100.02(12) . .
O1 Yb1 N3 73.20(12) 1_655 .
O7 Yb1 N3 81.54(13) 2_656 .
O6 Yb1 N3 83.35(13) 2_656 .
N2 Yb1 N3 63.27(12) . .
N1 Yb1 N3 123.57(12) . .
O5 Yb1 C29 95.38(13) 3_676 2_656
O4 Yb1 C29 178.74(13) . 2_656
O1 Yb1 C29 99.63(14) 1_655 2_656
O7 Yb1 C29 27.05(12) 2_656 2_656
O6 Yb1 C29 27.43(12) 2_656 2_656
N2 Yb1 C29 104.27(13) . 2_656
N1 Yb1 C29 95.12(13) . 2_656
N3 Yb1 C29 79.56(13) . 2_656
O2 S1 O3 114.9(3) . .
O2 S1 O1 113.4(2) . .
O3 S1 O1 111.1(2) . .
O2 S1 C21 105.0(2) . .
O3 S1 C21 108.3(2) . .
O1 S1 C21 103.2(2) . .
C1 N1 C5 117.4(4) . .
C1 N1 Yb1 122.2(3) . .
C5 N1 Yb1 119.7(3) . .
C6 N2 C10 118.1(4) . .
C6 N2 Yb1 118.0(3) . .
C10 N2 Yb1 120.3(3) . .
C15 N3 C11 118.0(4) . .
C15 N3 Yb1 121.4(3) . .
C11 N3 Yb1 120.3(3) . .
S1 O1 Yb1 142.8(2) . 1_455
C22 O4 Yb1 153.0(3) . .
C22 O5 Yb1 159.2(3) . 3_676
C29 O6 Yb1 91.0(3) . 2_646
C29 O7 Yb1 93.5(3) . 2_646
N1 C1 C2 124.0(5) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1 C2 C3 118.2(5) . .
C1 C2 H2 120.9 . .
C3 C2 H2 120.9 . .
C4 C3 C2 119.0(5) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 119.9(5) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
N1 C5 C4 121.5(5) . .
N1 C5 C6 115.7(4) . .
C4 C5 C6 122.4(5) . .
N2 C6 C7 122.6(4) . .
N2 C6 C5 115.5(4) . .
C7 C6 C5 121.8(4) . .
C8 C7 C6 119.3(4) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C7 C8 C9 117.4(4) . .
C7 C8 C16 123.0(4) . .
C9 C8 C16 119.5(4) . .
C8 C9 C10 119.9(5) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
N2 C10 C9 122.3(4) . .
N2 C10 C11 114.3(4) . .
C9 C10 C11 123.4(4) . .
N3 C11 C12 121.6(4) . .
N3 C11 C10 116.0(4) . .
C12 C11 C10 122.3(4) . .
C13 C12 C11 119.9(5) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C14 C13 C12 118.5(5) . .
C14 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
C13 C14 C15 118.6(5) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
N3 C15 C14 123.2(5) . .
N3 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
C17 C16 C21 117.8(4) . .
C17 C16 C8 117.4(4) . .
C21 C16 C8 124.8(4) . .
C18 C17 C16 122.4(5) . .
C18 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C19 C18 C17 119.6(5) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C18 C19 C20 119.7(5) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C19 C20 C21 121.1(5) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C20 C21 C16 119.4(4) . .
C20 C21 S1 117.4(4) . .
C16 C21 S1 123.1(4) . .
O4 C22 O5 126.3(4) . .
O4 C22 C23 117.5(4) . .
O5 C22 C23 116.1(4) . .
C28 C23 C24 120.3(4) . .
C28 C23 C22 119.3(4) . .
C24 C23 C22 120.4(4) . .
C25 C24 C23 119.8(4) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 120.4(4) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C27 119.7(4) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C28 C27 C26 120.1(4) . .
C28 C27 C29 120.9(4) . .
C26 C27 C29 119.0(4) . .
C27 C28 C23 119.6(4) . .
C27 C28 H28 120.2 . .
C23 C28 H28 120.2 . .
O7 C29 O6 120.6(4) . .
O7 C29 C27 119.3(4) . .
O6 C29 C27 120.0(4) . .
O7 C29 Yb1 59.5(2) . 2_646
O6 C29 Yb1 61.5(2) . 2_646
C27 C29 Yb1 170.5(3) . 2_646
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O5 2.222(3) 3_676
Yb1 O4 2.241(3) .
Yb1 O1 2.303(3) 1_655
Yb1 O7 2.357(3) 2_656
Yb1 O6 2.402(3) 2_656
Yb1 N2 2.513(4) .
Yb1 N1 2.524(4) .
Yb1 N3 2.549(4) .
Yb1 C29 2.732(5) 2_656
S1 O2 1.422(4) .
S1 O3 1.439(5) .
S1 O1 1.463(3) .
S1 C21 1.792(5) .
N1 C1 1.332(6) .
N1 C5 1.352(6) .
N2 C6 1.335(6) .
N2 C10 1.339(6) .
N3 C15 1.333(6) .
N3 C11 1.342(6) .
O1 Yb1 2.303(3) 1_455
O4 C22 1.244(5) .
O5 C22 1.252(5) .
O5 Yb1 2.222(3) 3_676
O6 C29 1.258(6) .
O6 Yb1 2.402(3) 2_646
O7 C29 1.245(5) .
O7 Yb1 2.357(3) 2_646
C1 C2 1.372(7) .
C1 H1 0.9300 .
C2 C3 1.374(8) .
C2 H2 0.9300 .
C3 C4 1.367(7) .
C3 H3 0.9300 .
C4 C5 1.381(6) .
C4 H4 0.9300 .
C5 C6 1.473(7) .
C6 C7 1.398(7) .
C7 C8 1.387(6) .
C7 H7 0.9300 .
C8 C9 1.389(6) .
C8 C16 1.495(6) .
C9 C10 1.390(6) .
C9 H9 0.9300 .
C10 C11 1.486(6) .
C11 C12 1.391(6) .
C12 C13 1.378(8) .
C12 H12 0.9300 .
C13 C14 1.373(8) .
C13 H13 0.9300 .
C14 C15 1.393(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.389(7) .
C16 C21 1.405(6) .
C17 C18 1.375(7) .
C17 H17 0.9300 .
C18 C19 1.370(7) .
C18 H18 0.9300 .
C19 C20 1.387(7) .
C19 H19 0.9300 .
C20 C21 1.390(6) .
C20 H20 0.9300 .
C22 C23 1.512(6) .
C23 C28 1.382(6) .
C23 C24 1.389(6) .
C24 C25 1.374(7) .
C24 H24 0.9300 .
C25 C26 1.380(7) .
C25 H25 0.9300 .
C26 C27 1.390(6) .
C26 H26 0.9300 .
C27 C28 1.382(6) .
C27 C29 1.495(6) .
C28 H28 0.9300 .
C29 Yb1 2.732(5) 2_646
O8 O8 1.50(3) 3_777
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
C15 H15 O8 0.93 2.65 3.289(15) 126.1 .
C7 H7 O3 0.93 2.27 2.880(6) 122.2 .
C1 H1 O5 0.93 2.60 3.103(6) 114.1 3_676
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 Yb1 84.4(4) . 1_455
O3 S1 O1 Yb1 -46.7(4) . 1_455
C21 S1 O1 Yb1 -162.6(3) . 1_455
C5 N1 C1 C2 -1.9(8) . .
Yb1 N1 C1 C2 -171.8(4) . .
N1 C1 C2 C3 0.6(8) . .
C1 C2 C3 C4 0.4(8) . .
C2 C3 C4 C5 -0.2(8) . .
C1 N1 C5 C4 2.1(7) . .
Yb1 N1 C5 C4 172.3(3) . .
C1 N1 C5 C6 -170.5(4) . .
Yb1 N1 C5 C6 -0.3(5) . .
C3 C4 C5 N1 -1.1(7) . .
C3 C4 C5 C6 171.0(5) . .
C10 N2 C6 C7 -6.3(7) . .
Yb1 N2 C6 C7 152.6(4) . .
C10 N2 C6 C5 169.6(4) . .
Yb1 N2 C6 C5 -31.5(5) . .
N1 C5 C6 N2 20.8(6) . .
C4 C5 C6 N2 -151.7(5) . .
N1 C5 C6 C7 -163.2(4) . .
C4 C5 C6 C7 24.2(7) . .
N2 C6 C7 C8 5.2(7) . .
C5 C6 C7 C8 -170.5(4) . .
C6 C7 C8 C9 -1.8(7) . .
C6 C7 C8 C16 -179.1(4) . .
C7 C8 C9 C10 -0.1(7) . .
C16 C8 C9 C10 177.2(4) . .
C6 N2 C10 C9 4.2(7) . .
Yb1 N2 C10 C9 -154.2(4) . .
C6 N2 C10 C11 -172.8(4) . .
Yb1 N2 C10 C11 28.9(5) . .
C8 C9 C10 N2 -1.0(7) . .
C8 C9 C10 C11 175.6(4) . .
C15 N3 C11 C12 0.1(7) . .
Yb1 N3 C11 C12 -174.5(4) . .
C15 N3 C11 C10 176.0(4) . .
Yb1 N3 C11 C10 1.3(6) . .
N2 C10 C11 N3 -19.2(6) . .
C9 C10 C11 N3 163.8(5) . .
N2 C10 C11 C12 156.6(5) . .
C9 C10 C11 C12 -20.3(8) . .
N3 C11 C12 C13 2.6(8) . .
C10 C11 C12 C13 -173.0(5) . .
C11 C12 C13 C14 -3.0(9) . .
C12 C13 C14 C15 0.8(9) . .
C11 N3 C15 C14 -2.5(8) . .
Yb1 N3 C15 C14 172.1(4) . .
C13 C14 C15 N3 2.1(9) . .
C7 C8 C16 C17 125.9(5) . .
C9 C8 C16 C17 -51.3(6) . .
C7 C8 C16 C21 -56.2(7) . .
C9 C8 C16 C21 126.6(5) . .
C21 C16 C17 C18 -1.2(7) . .
C8 C16 C17 C18 176.8(5) . .
C16 C17 C18 C19 -0.8(8) . .
C17 C18 C19 C20 1.5(8) . .
C18 C19 C20 C21 -0.1(8) . .
C19 C20 C21 C16 -2.0(7) . .
C19 C20 C21 S1 -178.4(4) . .
C17 C16 C21 C20 2.6(7) . .
C8 C16 C21 C20 -175.3(4) . .
C17 C16 C21 S1 178.8(4) . .
C8 C16 C21 S1 0.9(7) . .
O2 S1 C21 C20 116.3(4) . .
O3 S1 C21 C20 -120.5(4) . .
O1 S1 C21 C20 -2.7(4) . .
O2 S1 C21 C16 -59.9(5) . .
O3 S1 C21 C16 63.2(5) . .
O1 S1 C21 C16 -178.9(4) . .
Yb1 O4 C22 O5 50.3(9) . .
Yb1 O4 C22 C23 -131.8(5) . .
Yb1 O5 C22 O4 33.4(12) 3_676 .
Yb1 O5 C22 C23 -144.5(7) 3_676 .
O4 C22 C23 C28 -27.4(6) . .
O5 C22 C23 C28 150.7(4) . .
O4 C22 C23 C24 153.3(4) . .
O5 C22 C23 C24 -28.6(6) . .
C28 C23 C24 C25 2.1(7) . .
C22 C23 C24 C25 -178.7(4) . .
C23 C24 C25 C26 -0.9(7) . .
C24 C25 C26 C27 -1.8(7) . .
C25 C26 C27 C28 3.4(7) . .
C25 C26 C27 C29 -176.9(4) . .
C26 C27 C28 C23 -2.3(7) . .
C29 C27 C28 C23 178.1(4) . .
C24 C23 C28 C27 -0.5(7) . .
C22 C23 C28 C27 -179.7(4) . .
Yb1 O7 C29 O6 -7.7(5) 2_646 .
Yb1 O7 C29 C27 169.1(4) 2_646 .
Yb1 O6 C29 O7 7.5(5) 2_646 .
Yb1 O6 C29 C27 -169.2(4) 2_646 .
C28 C27 C29 O7 152.9(4) . .
C26 C27 C29 O7 -26.7(6) . .
C28 C27 C29 O6 -30.3(7) . .
C26 C27 C29 O6 150.1(5) . .

_cod_database_fobs_code 2108485
