#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:11:55 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/54/7225480.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_7225480
loop_
_publ_author_name
'Wang, Haijun'
'Cheng, Fujun'
'Zou, Changchang'
'Li, Qianqian'
'Hua, Yinying'
'Duan, Jingui'
'Jin, Wanqin'
_publ_section_title
;
 Design and synthesis of luminescent porous coordination polymers for
 chromaticity modulation, sensing of nitrobenzene and iodine encapsulation
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5639
_journal_paper_doi               10.1039/C6CE00960C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C21 H15 O8 Tb'
_chemical_formula_weight         554.25
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-18 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.324(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.13(2)
_cell_length_b                   13.572(8)
_cell_length_c                   14.049(9)
_cell_measurement_temperature    296(2)
_cell_volume                     6194(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21591
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         1.253
_exptl_absorpt_coefficient_mu    2.313
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
;
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5473
_refine_ls_number_restraints     437
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0270P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4065
_reflns_number_total             5473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00960c2.cif
_cod_data_source_block           a-sr
_cod_depositor_comments
'Adding full bibliography for 7225479--7225485.cif.'
_cod_original_cell_volume        6195(6)
_cod_database_code               7225480
_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   0.855
_shelx_estimated_absorpt_t_max   0.913
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.24734(15) -0.0758(4) 0.9260(3) 0.0367(13) Uani 1 1 d . U
C2 C 0.22109(13) -0.0025(4) 0.8636(3) 0.0321(12) Uani 1 1 d . U
C3 C 0.23778(14) 0.0538(4) 0.7989(4) 0.0380(13) Uani 1 1 d . U
H3 H 0.2652 0.0462 0.7944 0.046 Uiso 1 1 calc R U
C4 C 0.21328(13) 0.1216(4) 0.7409(3) 0.0308(11) Uani 1 1 d . U
C5 C 0.17282(13) 0.1362(4) 0.7518(3) 0.0360(12) Uani 1 1 d . U
H5 H 0.1567 0.1830 0.7134 0.043 Uiso 1 1 calc R U
C6 C 0.15605(14) 0.0831(4) 0.8180(4) 0.0364(13) Uani 1 1 d . U
C7 C 0.18012(14) 0.0116(4) 0.8722(4) 0.0387(13) Uani 1 1 d . U
H7 H 0.1689 -0.0275 0.9148 0.046 Uiso 1 1 calc R U
C8 C 0.22974(14) 0.1781(4) 0.6643(4) 0.0333(12) Uani 1 1 d . U
C9 C 0.11361(13) 0.1029(5) 0.8332(3) 0.0388(14) Uani 1 1 d . U
C10 C 0.09764(16) 0.1987(5) 0.8216(5) 0.0521(16) Uani 1 1 d . U
H10 H 0.1131 0.2486 0.8009 0.063 Uiso 1 1 calc R U
C11 C 0.05892(16) 0.2199(5) 0.8407(5) 0.0548(17) Uani 1 1 d . U
H11 H 0.0489 0.2839 0.8321 0.066 Uiso 1 1 calc R U
C12 C 0.03549(14) 0.1499(5) 0.8714(4) 0.0425(14) Uani 1 1 d . U
C13 C 0.05062(15) 0.0527(5) 0.8817(4) 0.0532(16) Uani 1 1 d . U
H13 H 0.0349 0.0030 0.9020 0.064 Uiso 1 1 calc R U
C14 C 0.08964(14) 0.0309(5) 0.8613(4) 0.0498(15) Uani 1 1 d . U
H14 H 0.0992 -0.0336 0.8671 0.060 Uiso 1 1 calc R U
C15 C -0.00460(15) 0.1735(5) 0.9004(4) 0.0480(16) Uani 1 1 d . U
C16 C -0.0132(2) 0.2667(6) 0.9238(7) 0.090(3) Uani 1 1 d . U
H16 H 0.0062 0.3160 0.9224 0.108 Uiso 1 1 calc R U
C17 C -0.0503(2) 0.2907(6) 0.9499(7) 0.094(3) Uani 1 1 d . U
H17 H -0.0560 0.3561 0.9622 0.113 Uiso 1 1 calc R U
C18 C -0.07872(15) 0.2190(5) 0.9576(4) 0.0472(16) Uani 1 1 d . U
C19 C -0.07085(16) 0.1261(5) 0.9315(5) 0.0567(17) Uani 1 1 d . U
H19 H -0.0904 0.0773 0.9330 0.068 Uiso 1 1 calc R U
C20 C -0.03417(16) 0.1011(5) 0.9024(4) 0.0565(17) Uani 1 1 d . U
H20 H -0.0296 0.0367 0.8845 0.068 Uiso 1 1 calc R U
C21 C -0.11746(15) 0.2445(6) 0.9919(4) 0.0440(14) Uani 1 1 d . U
O1 O 0.34007(13) -0.0651(4) 1.1356(3) 0.0763(14) Uani 1 1 d . U
H1A H 0.3647 -0.0849 1.1482 0.115 Uiso 1 1 d R U
H1B H 0.3243 -0.0144 1.1302 0.115 Uiso 1 1 d R U
O2 O 0.34208(14) -0.2706(4) 1.2006(3) 0.0819(17) Uani 1 1 d . U
H2A H 0.3593 -0.3143 1.1913 0.123 Uiso 1 1 d R U
H2B H 0.3361 -0.2359 1.2460 0.123 Uiso 1 1 d R U
O3 O 0.28530(9) -0.0615(3) 0.9487(3) 0.0443(10) Uani 1 1 d . U
O4 O 0.23082(10) -0.1519(3) 0.9556(2) 0.0369(8) Uani 1 1 d . U
O5 O -0.13791(11) 0.1753(3) 1.0183(3) 0.0539(11) Uani 1 1 d . U
O6 O -0.12862(11) 0.3313(3) 0.9934(3) 0.0565(12) Uani 1 1 d . U
O7 O 0.20697(10) 0.2419(3) 0.6177(2) 0.0396(9) Uani 1 1 d . U
O8 O 0.26590(9) 0.1581(3) 0.6553(2) 0.0436(10) Uani 1 1 d . U
Tb1 Tb 0.30779(2) -0.20609(2) 1.04524(2) 0.02925(9) Uani 1 1 d . U
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
O3 C1 O4 121.2(5) . .
O3 C1 C2 119.2(5) . .
O4 C1 C2 119.6(4) . .
O3 C1 Tb1 53.8(3) . .
O4 C1 Tb1 67.4(3) . .
C2 C1 Tb1 173.0(4) . .
C3 C2 C7 120.0(5) . .
C3 C2 C1 119.6(4) . .
C7 C2 C1 120.4(5) . .
C4 C3 C2 119.4(4) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 119.8(5) . .
C3 C4 C8 120.4(4) . .
C5 C4 C8 119.8(4) . .
C6 C5 C4 121.6(5) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C5 C6 C7 118.2(4) . .
C5 C6 C9 121.4(5) . .
C7 C6 C9 120.4(5) . .
C6 C7 C2 120.8(5) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
O7 C8 O8 125.9(5) . .
O7 C8 C4 117.5(4) . .
O8 C8 C4 116.5(5) . .
C14 C9 C10 118.0(5) . .
C14 C9 C6 122.2(5) . .
C10 C9 C6 119.7(5) . .
C11 C10 C9 120.7(6) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 121.8(6) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 118.4(5) . .
C11 C12 C15 122.2(6) . .
C13 C12 C15 119.3(5) . .
C12 C13 C14 119.8(6) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C9 C14 C13 121.2(6) . .
C9 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C16 C15 C20 118.3(5) . .
C16 C15 C12 120.4(6) . .
C20 C15 C12 121.3(6) . .
C15 C16 C17 121.5(7) . .
C15 C16 H16 119.2 . .
C17 C16 H16 119.2 . .
C18 C17 C16 120.7(7) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C19 C18 C17 117.9(6) . .
C19 C18 C21 121.7(6) . .
C17 C18 C21 120.4(6) . .
C18 C19 C20 122.0(6) . .
C18 C19 H19 119.0 . .
C20 C19 H19 119.0 . .
C15 C20 C19 119.4(6) . .
C15 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
O6 C21 O5 121.8(5) . .
O6 C21 C18 120.2(6) . .
O5 C21 C18 118.0(6) . .
O6 C21 Tb1 59.0(3) . 3_455
O5 C21 Tb1 62.9(3) . 3_455
C18 C21 Tb1 176.8(4) . 3_455
Tb1 O1 H1A 99.7 . .
Tb1 O1 H1B 112.8 . .
H1A O1 H1B 145.1 . .
Tb1 O2 H2A 108.9 . .
Tb1 O2 H2B 109.9 . .
H2A O2 H2B 140.0 . .
C1 O3 Tb1 101.5(3) . .
C1 O4 Tb1 161.0(3) . 7_547
C1 O4 Tb1 86.9(3) . .
Tb1 O4 Tb1 104.17(13) 7_547 .
C21 O5 Tb1 90.6(3) . 3_455
C21 O6 Tb1 94.9(3) . 3_455
C8 O7 Tb1 135.0(3) . 4_556
C8 O8 Tb1 134.4(3) . 6
O4 Tb1 O7 74.70(13) 7_547 4_546
O4 Tb1 O8 80.65(13) 7_547 6_556
O7 Tb1 O8 133.04(11) 4_546 6_556
O4 Tb1 O6 133.50(14) 7_547 3_545
O7 Tb1 O6 78.26(13) 4_546 3_545
O8 Tb1 O6 143.03(14) 6_556 3_545
O4 Tb1 O2 82.18(15) 7_547 .
O7 Tb1 O2 137.77(16) 4_546 .
O8 Tb1 O2 75.02(15) 6_556 .
O6 Tb1 O2 93.74(17) 3_545 .
O4 Tb1 O3 124.37(11) 7_547 .
O7 Tb1 O3 73.46(14) 4_546 .
O8 Tb1 O3 89.29(13) 6_556 .
O6 Tb1 O3 81.43(14) 3_545 .
O2 Tb1 O3 146.98(15) . .
O4 Tb1 O1 147.89(14) 7_547 .
O7 Tb1 O1 137.01(15) 4_546 .
O8 Tb1 O1 72.28(14) 6_556 .
O6 Tb1 O1 70.77(15) 3_545 .
O2 Tb1 O1 74.50(17) . .
O3 Tb1 O1 73.07(16) . .
O4 Tb1 O5 82.89(14) 7_547 3_545
O7 Tb1 O5 71.19(13) 4_546 3_545
O8 Tb1 O5 144.09(13) 6_556 3_545
O6 Tb1 O5 52.60(14) 3_545 3_545
O2 Tb1 O5 71.25(15) . 3_545
O3 Tb1 O5 126.13(13) . 3_545
O1 Tb1 O5 109.33(15) . 3_545
O4 Tb1 O4 75.83(13) 7_547 .
O7 Tb1 O4 68.47(11) 4_546 .
O8 Tb1 O4 67.04(12) 6_556 .
O6 Tb1 O4 126.79(14) 3_545 .
O2 Tb1 O4 138.50(14) . .
O3 Tb1 O4 50.36(11) . .
O1 Tb1 O4 107.85(14) . .
O5 Tb1 O4 138.02(13) 3_545 .
O4 Tb1 C21 108.40(17) 7_547 3_545
O7 Tb1 C21 72.20(14) 4_546 3_545
O8 Tb1 C21 154.59(14) 6_556 3_545
O6 Tb1 C21 26.05(16) 3_545 3_545
O2 Tb1 C21 82.61(17) . 3_545
O3 Tb1 C21 103.60(17) . 3_545
O1 Tb1 C21 90.38(18) . 3_545
O5 Tb1 C21 26.57(16) 3_545 3_545
O4 Tb1 C21 137.64(14) . 3_545
O4 Tb1 C1 100.62(14) 7_547 .
O7 Tb1 C1 68.73(14) 4_546 .
O8 Tb1 C1 77.59(13) 6_556 .
O6 Tb1 C1 103.82(15) 3_545 .
O2 Tb1 C1 151.62(15) . .
O3 Tb1 C1 24.66(13) . .
O1 Tb1 C1 90.28(16) . .
O5 Tb1 C1 137.07(14) 3_545 .
O4 Tb1 C1 25.71(12) . .
C21 Tb1 C1 122.03(17) 3_545 .
O4 Tb1 Tb1 41.49(8) 7_547 7_547
O7 Tb1 Tb1 66.16(8) 4_546 7_547
O8 Tb1 Tb1 68.83(9) 6_556 7_547
O6 Tb1 Tb1 144.07(11) 3_545 7_547
O2 Tb1 Tb1 115.63(13) . 7_547
O3 Tb1 Tb1 83.83(8) . 7_547
O1 Tb1 Tb1 134.61(11) . 7_547
O5 Tb1 Tb1 115.84(11) 3_545 7_547
O4 Tb1 Tb1 34.35(8) . 7_547
C21 Tb1 Tb1 133.52(13) 3_545 7_547
C1 Tb1 Tb1 59.45(11) . 7_547
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.251(6) .
C1 O4 1.276(6) .
C1 C2 1.488(7) .
C1 Tb1 2.937(5) .
C2 C3 1.384(7) .
C2 C7 1.399(6) .
C3 C4 1.382(7) .
C3 H3 0.9300 .
C4 C5 1.393(6) .
C4 C8 1.508(7) .
C5 C6 1.377(7) .
C5 H5 0.9300 .
C6 C7 1.385(7) .
C6 C9 1.488(6) .
C7 H7 0.9300 .
C8 O7 1.246(6) .
C8 O8 1.259(5) .
C9 C14 1.365(7) .
C9 C10 1.401(8) .
C10 C11 1.391(7) .
C10 H10 0.9300 .
C11 C12 1.350(8) .
C11 H11 0.9300 .
C12 C13 1.409(8) .
C12 C15 1.498(7) .
C13 C14 1.409(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.351(9) .
C15 C20 1.392(8) .
C16 C17 1.391(9) .
C16 H16 0.9300 .
C17 C18 1.373(9) .
C17 H17 0.9300 .
C18 C19 1.354(8) .
C18 C21 1.497(7) .
C19 C20 1.398(7) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O6 1.237(7) .
C21 O5 1.255(7) .
C21 Tb1 2.806(5) 3_455
O1 Tb1 2.425(4) .
O1 H1A 0.8436 .
O1 H1B 0.8585 .
O2 Tb1 2.418(4) .
O2 H2A 0.8502 .
O2 H2B 0.8477 .
O3 Tb1 2.419(4) .
O4 Tb1 2.312(4) 7_547
O4 Tb1 2.715(3) .
O5 Tb1 2.497(4) 3_455
O6 Tb1 2.415(4) 3_455
O7 Tb1 2.354(4) 4_556
O8 Tb1 2.363(3) 6
Tb1 O4 2.312(4) 7_547
Tb1 O7 2.354(4) 4_546
Tb1 O8 2.363(3) 6_556
Tb1 O6 2.415(4) 3_545
Tb1 O5 2.497(4) 3_545
Tb1 C21 2.806(5) 3_545
Tb1 Tb1 3.974(2) 7_547
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_4
O3 C1 C2 C3 27.8(7) .
O4 C1 C2 C3 -152.4(5) .
O3 C1 C2 C7 -150.3(5) .
O4 C1 C2 C7 29.5(8) .
C7 C2 C3 C4 -2.0(8) .
C1 C2 C3 C4 179.8(5) .
C2 C3 C4 C5 3.4(8) .
C2 C3 C4 C8 -175.1(5) .
C3 C4 C5 C6 -1.3(8) .
C8 C4 C5 C6 177.2(5) .
C4 C5 C6 C7 -2.1(8) .
C4 C5 C6 C9 176.5(5) .
C5 C6 C7 C2 3.4(8) .
C9 C6 C7 C2 -175.2(5) .
C3 C2 C7 C6 -1.4(8) .
C1 C2 C7 C6 176.7(5) .
C3 C4 C8 O7 -176.3(5) .
C5 C4 C8 O7 5.2(7) .
C3 C4 C8 O8 1.7(7) .
C5 C4 C8 O8 -176.8(5) .
C5 C6 C9 C14 150.2(6) .
C7 C6 C9 C14 -31.2(8) .
C5 C6 C9 C10 -31.8(8) .
C7 C6 C9 C10 146.8(6) .
C14 C9 C10 C11 1.6(9) .
C6 C9 C10 C11 -176.4(5) .
C9 C10 C11 C12 0.4(10) .
C10 C11 C12 C13 -1.6(9) .
C10 C11 C12 C15 174.6(6) .
C11 C12 C13 C14 0.8(9) .
C15 C12 C13 C14 -175.5(5) .
C10 C9 C14 C13 -2.4(8) .
C6 C9 C14 C13 175.6(5) .
C12 C13 C14 C9 1.2(9) .
C11 C12 C15 C16 -19.3(9) .
C13 C12 C15 C16 156.9(7) .
C11 C12 C15 C20 159.6(6) .
C13 C12 C15 C20 -24.3(8) .
C20 C15 C16 C17 0.4(13) .
C12 C15 C16 C17 179.3(8) .
C15 C16 C17 C18 3.5(15) .
C16 C17 C18 C19 -5.3(13) .
C16 C17 C18 C21 176.1(8) .
C17 C18 C19 C20 3.4(10) .
C21 C18 C19 C20 -177.9(6) .
C16 C15 C20 C19 -2.2(10) .
C12 C15 C20 C19 178.9(5) .
C18 C19 C20 C15 0.3(9) .
C19 C18 C21 O6 -162.9(6) .
C17 C18 C21 O6 15.7(10) .
C19 C18 C21 O5 16.9(9) .
C17 C18 C21 O5 -164.5(7) .
O4 C1 O3 Tb1 1.0(6) .
C2 C1 O3 Tb1 -179.2(4) .
O3 C1 O4 Tb1 -127.4(8) 7_547
C2 C1 O4 Tb1 52.8(12) 7_547
Tb1 C1 O4 Tb1 -126.5(10) 7_547
O3 C1 O4 Tb1 -0.9(5) .
C2 C1 O4 Tb1 179.4(4) .
O6 C21 O5 Tb1 3.2(6) 3_455
C18 C21 O5 Tb1 -176.5(4) 3_455
O5 C21 O6 Tb1 -3.4(6) 3_455
C18 C21 O6 Tb1 176.4(5) 3_455
O8 C8 O7 Tb1 41.5(8) 4_556
C4 C8 O7 Tb1 -140.7(4) 4_556
O7 C8 O8 Tb1 -8.3(8) 6
C4 C8 O8 Tb1 173.9(3) 6
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.197 0.272 0.120 3168 987 ' '
