#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:11:55 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/54/7225483.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_7225483
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            'C27 H19 O8 Tb'
_chemical_formula_weight         630.34
_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                 101.683(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.145(7)
_cell_length_b                   14.296(3)
_cell_length_c                   13.771(2)
_cell_measurement_temperature    296(2)
_cell_volume                     8125(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28726
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         0.987
_exptl_absorpt_coefficient_mu    1.770
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.174
_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     313
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     532
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0461
_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)+(0.0590P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5047
_reflns_number_total             7200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00960c2.cif
_cod_data_source_block           as
_cod_depositor_comments
'Adding full bibliography for 7225479--7225485.cif.'
_cod_database_code               7225483
_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   0.843
_shelx_estimated_absorpt_t_max   0.901
_platon_squeeze_void_probe_radius 1.20
_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 0.25235(15) 1.0857(4) 0.0799(5) 0.0286(13) Uani 1 1 d . U
C2 C 0.27319(14) 1.0122(4) 0.1414(5) 0.0287(13) Uani 1 1 d . U
C3 C 0.30510(14) 1.0010(4) 0.1326(5) 0.0327(14) Uani 1 1 d . U
H3 H 0.3136 1.0393 0.0896 0.039 Uiso 1 1 calc R U
C4 C 0.32470(15) 0.9330(5) 0.1876(5) 0.0338(14) Uani 1 1 d . U
C5 C 0.31082(15) 0.8788(5) 0.2525(5) 0.0342(14) Uani 1 1 d . U
H5 H 0.3234 0.8334 0.2905 0.041 Uiso 1 1 calc R U
C6 C 0.27907(14) 0.8900(4) 0.2624(5) 0.0295(13) Uani 1 1 d . U
C7 C 0.25996(14) 0.9551(4) 0.2040(5) 0.0294(14) Uani 1 1 d . U
H7 H 0.2382 0.9606 0.2067 0.035 Uiso 1 1 calc R U
C8 C 0.26584(15) 0.8299(5) 0.3366(5) 0.0317(14) Uani 1 1 d . U
C9 C 0.35836(15) 0.9171(5) 0.1760(5) 0.0371(15) Uani 1 1 d . U
C10 C 0.37833(15) 0.9875(5) 0.1537(5) 0.0447(17) Uani 1 1 d . U
H10 H 0.3703 1.0483 0.1469 0.054 Uiso 1 1 calc R U
C11 C 0.40938(16) 0.9715(6) 0.1413(6) 0.0474(17) Uani 1 1 d . U
H11 H 0.4220 1.0216 0.1288 0.057 Uiso 1 1 calc R U
C12 C 0.42207(16) 0.8824(5) 0.1469(5) 0.0440(16) Uani 1 1 d . U
C13 C 0.40292(18) 0.8098(6) 0.1696(6) 0.0533(19) Uani 1 1 d . U
H13 H 0.4109 0.7490 0.1744 0.064 Uiso 1 1 calc R U
C14 C 0.37195(18) 0.8272(6) 0.1850(6) 0.0522(18) Uani 1 1 d . U
H14 H 0.3598 0.7777 0.2018 0.063 Uiso 1 1 calc R U
C15 C 0.45611(10) 0.8616(4) 0.1326(5) 0.0586(19) Uani 1 1 d G U
C16 C 0.47662(14) 0.9356(3) 0.1227(5) 0.096(3) Uani 1 1 d G U
H16 H 0.4697 0.9969 0.1274 0.116 Uiso 1 1 calc R U
C17 C 0.50747(13) 0.9180(4) 0.1056(5) 0.095(3) Uani 1 1 d G U
H17 H 0.5212 0.9675 0.0990 0.114 Uiso 1 1 calc R U
C18 C 0.51781(10) 0.8264(5) 0.0986(5) 0.065(2) Uani 1 1 d G U
C19 C 0.49730(15) 0.7524(3) 0.1085(6) 0.105(3) Uani 1 1 d G U
H19 H 0.5042 0.6911 0.1038 0.126 Uiso 1 1 calc R U
C20 C 0.46645(13) 0.7700(4) 0.1255(6) 0.103(3) Uani 1 1 d G U
H20 H 0.4527 0.7205 0.1322 0.124 Uiso 1 1 calc R U
C21 C 0.55155(17) 0.8093(6) 0.0778(6) 0.0538(18) Uani 1 1 d . U
C22 C 0.57349(17) 0.8805(6) 0.0732(6) 0.0531(18) Uani 1 1 d . U
H22 H 0.5682 0.9416 0.0867 0.064 Uiso 1 1 calc R U
C23 C 0.60308(17) 0.8622(6) 0.0489(6) 0.0505(18) Uani 1 1 d . U
H23 H 0.6170 0.9116 0.0436 0.061 Uiso 1 1 calc R U
C24 C 0.61225(17) 0.7726(5) 0.0324(6) 0.0455(16) Uani 1 1 d . U
C25 C 0.59122(18) 0.7003(6) 0.0439(7) 0.061(2) Uani 1 1 d . U
H25 H 0.5977 0.6387 0.0383 0.073 Uiso 1 1 calc R U
C26 C 0.56088(19) 0.7179(6) 0.0635(7) 0.066(2) Uani 1 1 d . U
H26 H 0.5467 0.6687 0.0672 0.080 Uiso 1 1 calc R U
C27 C 0.64392(17) 0.7536(6) 0.0032(6) 0.0430(16) Uani 1 1 d . U
O1 O 0.17801(14) 1.0743(5) -0.1377(4) 0.083(2) Uani 1 1 d . U
H1A H 0.1621 1.0934 -0.1815 0.124 Uiso 1 1 d R U
H1B H 0.1815 1.0161 -0.1257 0.124 Uiso 1 1 d R U
O2 O 0.17875(16) 1.2693(5) -0.2102(5) 0.087(2) Uani 1 1 d . U
H2A H 0.1641 1.3084 -0.2044 0.131 Uiso 1 1 d R U
H2B H 0.1905 1.2601 -0.2524 0.131 Uiso 1 1 d R U
O3 O 0.22238(10) 1.0737(3) 0.0563(4) 0.0389(11) Uani 1 1 d . U
O4 O 0.26545(10) 1.1567(3) 0.0517(3) 0.0327(10) Uani 1 1 d . U
O5 O 0.23724(10) 0.8451(3) 0.3457(3) 0.0394(12) Uani 1 1 d . U
O6 O 0.28434(10) 0.7694(3) 0.3832(3) 0.0324(11) Uani 1 1 d . U
O7 O 0.65464(11) 0.6712(4) 0.0102(4) 0.0509(13) Uani 1 1 d . U
O8 O 0.65931(11) 0.8174(3) -0.0269(4) 0.0493(13) Uani 1 1 d . U
Tb1 Tb 0.20398(2) 1.20869(2) -0.04544(2) 0.02498(12) 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 121.0(6) . .
O3 C1 C2 119.4(5) . .
O4 C1 C2 119.6(5) . .
O3 C1 Tb1 52.5(3) . .
O4 C1 Tb1 68.5(3) . .
C2 C1 Tb1 171.6(4) . .
C7 C2 C3 120.5(6) . .
C7 C2 C1 119.8(5) . .
C3 C2 C1 119.7(5) . .
C2 C3 C4 120.8(6) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C3 C4 C5 117.0(6) . .
C3 C4 C9 121.7(6) . .
C5 C4 C9 121.3(6) . .
C6 C5 C4 122.6(6) . .
C6 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
C7 C6 C5 119.0(6) . .
C7 C6 C8 121.4(5) . .
C5 C6 C8 119.6(6) . .
C6 C7 C2 120.0(5) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
O6 C8 O5 125.4(6) . .
O6 C8 C6 117.3(5) . .
O5 C8 C6 117.3(6) . .
C10 C9 C14 115.4(6) . .
C10 C9 C4 123.5(6) . .
C14 C9 C4 121.1(6) . .
C11 C10 C9 123.0(7) . .
C11 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
C10 C11 C12 121.1(7) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C11 C12 C13 117.9(6) . .
C11 C12 C15 122.7(6) . .
C13 C12 C15 119.4(6) . .
C14 C13 C12 120.5(7) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C9 122.1(7) . .
C13 C14 H14 118.9 . .
C9 C14 H14 118.9 . .
C16 C15 C20 120.0 . .
C16 C15 C12 119.2(5) . .
C20 C15 C12 120.8(5) . .
C17 C16 C15 120.0 . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 C21 121.2(5) . .
C17 C18 C21 118.7(5) . .
C20 C19 C18 120.0 . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C15 120.0 . .
C19 C20 H20 120.0 . .
C15 C20 H20 120.0 . .
C22 C21 C26 118.3(7) . .
C22 C21 C18 123.2(7) . .
C26 C21 C18 118.5(7) . .
C23 C22 C21 121.1(8) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C24 C23 C22 121.1(7) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C25 117.9(7) . .
C23 C24 C27 120.8(7) . .
C25 C24 C27 121.3(7) . .
C26 C25 C24 121.5(8) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C25 C26 C21 119.9(8) . .
C25 C26 H26 120.1 . .
C21 C26 H26 120.1 . .
O8 C27 O7 120.7(6) . .
O8 C27 C24 120.9(7) . .
O7 C27 C24 118.4(7) . .
O8 C27 Tb1 62.1(4) . 3_545
O7 C27 Tb1 58.6(3) . 3_545
C24 C27 Tb1 176.8(6) . 3_545
Tb1 O1 H1A 108.9 . .
Tb1 O1 H1B 128.7 . .
H1A O1 H1B 121.9 . .
Tb1 O2 H2A 109.4 . .
Tb1 O2 H2B 112.0 . .
H2A O2 H2B 134.8 . .
C1 O3 Tb1 103.3(4) . .
C1 O4 Tb1 164.2(4) . 7_575
C1 O4 Tb1 86.5(4) . .
Tb1 O4 Tb1 103.36(14) 7_575 .
C8 O5 Tb1 135.0(4) . 6_576
C8 O6 Tb1 136.9(4) . 4_545
C27 O7 Tb1 95.0(4) . 3_545
C27 O8 Tb1 91.9(4) . 3_545
O4 Tb1 O6 73.69(15) 7_575 4
O4 Tb1 O5 80.95(15) 7_575 6_575
O6 Tb1 O5 132.91(15) 4 6_575
O4 Tb1 O7 135.49(16) 7_575 3_455
O6 Tb1 O7 78.97(16) 4 3_455
O5 Tb1 O7 141.54(17) 6_575 3_455
O4 Tb1 O3 124.48(15) 7_575 .
O6 Tb1 O3 76.30(16) 4 .
O5 Tb1 O3 86.95(16) 6_575 .
O7 Tb1 O3 80.50(16) 3_455 .
O4 Tb1 O1 145.70(17) 7_575 .
O6 Tb1 O1 140.45(18) 4 .
O5 Tb1 O1 71.10(17) 6_575 .
O7 Tb1 O1 70.52(18) 3_455 .
O3 Tb1 O1 74.4(2) . .
O4 Tb1 O2 79.3(2) 7_575 .
O6 Tb1 O2 135.56(18) 4 .
O5 Tb1 O2 74.46(19) 6_575 .
O7 Tb1 O2 97.6(2) 3_455 .
O3 Tb1 O2 147.50(19) . .
O1 Tb1 O2 74.4(2) . .
O4 Tb1 O8 85.60(15) 7_575 3_455
O6 Tb1 O8 71.97(17) 4 3_455
O5 Tb1 O8 145.02(17) 6_575 3_455
O7 Tb1 O8 52.42(16) 3_455 3_455
O3 Tb1 O8 126.74(15) . 3_455
O1 Tb1 O8 106.0(2) . 3_455
O2 Tb1 O8 71.37(19) . 3_455
O4 Tb1 O4 76.64(15) 7_575 .
O6 Tb1 O4 69.20(14) 4 .
O5 Tb1 O4 66.67(14) 6_575 .
O7 Tb1 O4 124.66(16) 3_455 .
O3 Tb1 O4 49.17(13) . .
O1 Tb1 O4 108.54(18) . .
O2 Tb1 O4 136.73(18) . .
O8 Tb1 O4 140.43(16) 3_455 .
O4 Tb1 C27 110.5(2) 7_575 3_455
O6 Tb1 C27 73.50(19) 4 3_455
O5 Tb1 C27 153.53(19) 6_575 3_455
O7 Tb1 C27 26.4(2) 3_455 3_455
O3 Tb1 C27 104.01(19) . 3_455
O1 Tb1 C27 88.5(2) . 3_455
O2 Tb1 C27 84.1(2) . 3_455
O8 Tb1 C27 26.03(19) 3_455 3_455
O4 Tb1 C27 138.10(18) . 3_455
O4 Tb1 C1 101.02(16) 7_575 .
O6 Tb1 C1 71.29(16) 4 .
O5 Tb1 C1 75.64(16) 6_575 .
O7 Tb1 C1 102.59(17) 3_455 .
O3 Tb1 C1 24.22(15) . .
O1 Tb1 C1 91.1(2) . .
O2 Tb1 C1 149.65(18) . .
O8 Tb1 C1 138.94(16) 3_455 .
O4 Tb1 C1 24.95(14) . .
C27 Tb1 C1 122.7(2) 3_455 .
O4 Tb1 Tb1 42.21(10) 7_575 7_575
O6 Tb1 Tb1 65.89(10) 4 7_575
O5 Tb1 Tb1 68.60(11) 6_575 7_575
O7 Tb1 Tb1 143.81(13) 3_455 7_575
O3 Tb1 Tb1 82.97(10) . 7_575
O1 Tb1 Tb1 134.39(15) . 7_575
O2 Tb1 Tb1 113.25(17) . 7_575
O8 Tb1 Tb1 119.19(13) 3_455 7_575
O4 Tb1 Tb1 34.43(9) . 7_575
C27 Tb1 Tb1 135.86(17) 3_455 7_575
C1 Tb1 Tb1 59.00(12) . 7_575
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(7) .
C1 O4 1.254(7) .
C1 C2 1.514(9) .
C1 Tb1 2.967(6) .
C2 C7 1.385(8) .
C2 C3 1.383(8) .
C3 C4 1.396(8) .
C3 H3 0.9300 .
C4 C5 1.398(8) .
C4 C9 1.477(8) .
C5 C6 1.381(8) .
C5 H5 0.9300 .
C6 C7 1.378(8) .
C6 C8 1.524(8) .
C7 H7 0.9300 .
C8 O6 1.252(7) .
C8 O5 1.256(7) .
C9 C10 1.386(9) .
C9 C14 1.402(10) .
C10 C11 1.373(9) .
C10 H10 0.9300 .
C11 C12 1.377(10) .
C11 H11 0.9300 .
C12 C13 1.389(10) .
C12 C15 1.517(7) .
C13 C14 1.387(10) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.3900 .
C15 C20 1.3900 .
C16 C17 1.3900 .
C16 H16 0.9300 .
C17 C18 1.3900 .
C17 H17 0.9300 .
C18 C19 1.3900 .
C18 C21 1.526(7) .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.385(10) .
C21 C26 1.390(10) .
C22 C23 1.380(9) .
C22 H22 0.9300 .
C23 C24 1.371(10) .
C23 H23 0.9300 .
C24 C25 1.392(10) .
C24 C27 1.495(9) .
C25 C26 1.383(10) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 O8 1.238(9) .
C27 O7 1.258(9) .
C27 Tb1 2.820(7) 3_545
O1 Tb1 2.437(6) .
O1 H1A 0.8500 .
O1 H1B 0.8559 .
O2 Tb1 2.460(6) .
O2 H2A 0.8501 .
O2 H2B 0.8482 .
O3 Tb1 2.418(4) .
O4 Tb1 2.328(4) 7_575
O4 Tb1 2.766(4) .
O5 Tb1 2.378(4) 6_576
O6 Tb1 2.354(4) 4_545
O7 Tb1 2.417(4) 3_545
O8 Tb1 2.493(4) 3_545
Tb1 O4 2.328(4) 7_575
Tb1 O6 2.354(4) 4
Tb1 O5 2.378(4) 6_575
Tb1 O7 2.417(4) 3_455
Tb1 O8 2.493(4) 3_455
Tb1 C27 2.820(7) 3_455
Tb1 Tb1 4.0054(8) 7_575
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 C7 -26.6(9) .
O4 C1 C2 C7 154.9(6) .
O3 C1 C2 C3 151.8(6) .
O4 C1 C2 C3 -26.7(9) .
C7 C2 C3 C4 -0.8(10) .
C1 C2 C3 C4 -179.2(6) .
C2 C3 C4 C5 -1.3(10) .
C2 C3 C4 C9 177.2(7) .
C3 C4 C5 C6 0.7(10) .
C9 C4 C5 C6 -177.8(7) .
C4 C5 C6 C7 2.0(11) .
C4 C5 C6 C8 -178.5(6) .
C5 C6 C7 C2 -4.1(10) .
C8 C6 C7 C2 176.4(6) .
C3 C2 C7 C6 3.6(10) .
C1 C2 C7 C6 -178.0(6) .
C7 C6 C8 O6 176.6(6) .
C5 C6 C8 O6 -2.8(10) .
C7 C6 C8 O5 -3.2(10) .
C5 C6 C8 O5 177.3(6) .
C3 C4 C9 C10 32.8(11) .
C5 C4 C9 C10 -148.8(7) .
C3 C4 C9 C14 -145.6(7) .
C5 C4 C9 C14 32.8(11) .
C14 C9 C10 C11 -0.2(11) .
C4 C9 C10 C11 -178.7(7) .
C9 C10 C11 C12 2.4(12) .
C10 C11 C12 C13 -2.6(12) .
C10 C11 C12 C15 179.4(7) .
C11 C12 C13 C14 0.6(12) .
C15 C12 C13 C14 178.7(7) .
C12 C13 C14 C9 1.7(13) .
C10 C9 C14 C13 -1.9(12) .
C4 C9 C14 C13 176.7(7) .
C11 C12 C15 C16 6.2(10) .
C13 C12 C15 C16 -171.8(6) .
C11 C12 C15 C20 -171.2(6) .
C13 C12 C15 C20 10.8(9) .
C20 C15 C16 C17 0.0 .
C12 C15 C16 C17 -177.5(6) .
C15 C16 C17 C18 0.0 .
C16 C17 C18 C19 0.0 .
C16 C17 C18 C21 178.8(7) .
C17 C18 C19 C20 0.0 .
C21 C18 C19 C20 -178.8(7) .
C18 C19 C20 C15 0.0 .
C16 C15 C20 C19 0.0 .
C12 C15 C20 C19 177.4(6) .
C19 C18 C21 C22 -176.0(7) .
C17 C18 C21 C22 5.2(11) .
C19 C18 C21 C26 3.4(11) .
C17 C18 C21 C26 -175.3(7) .
C26 C21 C22 C23 4.1(13) .
C18 C21 C22 C23 -176.5(8) .
C21 C22 C23 C24 -2.6(13) .
C22 C23 C24 C25 -2.0(12) .
C22 C23 C24 C27 178.2(7) .
C23 C24 C25 C26 5.1(13) .
C27 C24 C25 C26 -175.0(8) .
C24 C25 C26 C21 -3.7(15) .
C22 C21 C26 C25 -0.9(14) .
C18 C21 C26 C25 179.6(8) .
C23 C24 C27 O8 -15.4(12) .
C25 C24 C27 O8 164.8(8) .
C23 C24 C27 O7 164.4(8) .
C25 C24 C27 O7 -15.4(12) .
O4 C1 O3 Tb1 1.1(7) .
C2 C1 O3 Tb1 -177.4(4) .
O3 C1 O4 Tb1 128.6(13) 7_575
C2 C1 O4 Tb1 -52.9(16) 7_575
Tb1 C1 O4 Tb1 129.6(14) 7_575
O3 C1 O4 Tb1 -1.0(6) .
C2 C1 O4 Tb1 177.5(5) .
O6 C8 O5 Tb1 7.7(11) 6_576
C6 C8 O5 Tb1 -172.5(4) 6_576
O5 C8 O6 Tb1 -38.8(11) 4_545
C6 C8 O6 Tb1 141.4(5) 4_545
O8 C27 O7 Tb1 1.1(8) 3_545
C24 C27 O7 Tb1 -178.7(6) 3_545
O7 C27 O8 Tb1 -1.1(8) 3_545
C24 C27 O8 Tb1 178.7(7) 3_545
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 -0.004 -0.011 -0.017 4448 1107 ' '
