#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:37:48 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179928 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022338.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_7022338
loop_
_publ_author_name
'Hou, Yin-Ling'
'Xiong, Gang'
'Shen, Bo'
'Zhao, Bin'
'Chen, Zhi'
'Cui, Jian-Zhong'
_publ_section_title
;
 Structures, luminescent and magnetic properties of six lanthanide-organic
 frameworks: observation of slow magnetic relaxation behavior in the DyIII
 compound.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3587
_journal_page_last               3596
_journal_paper_doi               10.1039/c2dt32390g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C45 H36 O27 S3 Tb2'
_chemical_formula_weight         1422.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.19(3)
_cell_angle_beta                 101.58(3)
_cell_angle_gamma                104.32(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2574(19)
_cell_length_b                   15.601(3)
_cell_length_c                   22.274(4)
_cell_measurement_reflns_used    6026
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2334
_cell_measurement_theta_min      2.3514
_cell_volume                     2936.0(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19413
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  0.6268
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.788
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         10278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0319P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                7845
_reflns_number_total             10278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32390g.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2936.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tb1 Tb 0.51526(3) 0.860583(19) 0.802175(13) 0.02307(9) Uani 1 1 d .
Tb2 Tb 0.03181(3) 0.911887(18) 0.855819(13) 0.02160(9) Uani 1 1 d .
C1 C 0.1739(7) 0.8770(4) 0.7232(3) 0.0251(13) Uani 1 1 d .
C2 C 0.0911(7) 0.8760(4) 0.6575(3) 0.0250(13) Uani 1 1 d .
C3 C -0.0698(7) 0.8504(4) 0.6387(3) 0.0368(16) Uani 1 1 d .
H3 H -0.1260 0.8330 0.6667 0.044 Uiso 1 1 calc R
C4 C -0.1455(7) 0.8505(5) 0.5796(3) 0.0406(17) Uani 1 1 d .
H4 H -0.2529 0.8341 0.5680 0.049 Uiso 1 1 calc R
C5 C -0.0648(8) 0.8746(4) 0.5362(3) 0.0365(16) Uani 1 1 d .
C6 C 0.0961(8) 0.8977(4) 0.5560(3) 0.0355(16) Uani 1 1 d .
C7 C 0.1734(7) 0.9000(4) 0.6158(3) 0.0301(15) Uani 1 1 d .
H7 H 0.2809 0.9177 0.6280 0.036 Uiso 1 1 calc R
C8 C -0.2899(9) 0.8470(6) 0.4526(4) 0.084(3) Uani 1 1 d .
H8A H -0.3281 0.7831 0.4507 0.126 Uiso 1 1 calc R
H8B H -0.3185 0.8548 0.4107 0.126 Uiso 1 1 calc R
H8C H -0.3338 0.8823 0.4804 0.126 Uiso 1 1 calc R
C9 C 0.2176(7) 0.8953(5) 0.4015(3) 0.0360(17) Uani 1 1 d .
C10 C 0.0743(8) 0.8816(5) 0.3617(3) 0.0456(19) Uani 1 1 d .
H10 H -0.0151 0.8493 0.3699 0.055 Uiso 1 1 calc R
C11 C 0.0653(7) 0.9171(4) 0.3086(3) 0.0415(18) Uani 1 1 d .
H11 H -0.0306 0.9082 0.2813 0.050 Uiso 1 1 calc R
C12 C 0.1973(7) 0.9646(4) 0.2970(3) 0.0256(14) Uani 1 1 d .
C13 C 0.3397(7) 0.9789(5) 0.3391(3) 0.0429(18) Uani 1 1 d .
H13 H 0.4296 1.0116 0.3315 0.051 Uiso 1 1 calc R
C14 C 0.3500(7) 0.9461(5) 0.3908(3) 0.0467(19) Uani 1 1 d .
H14 H 0.4459 0.9577 0.4190 0.056 Uiso 1 1 calc R
C15 C 0.1898(7) 1.0054(4) 0.2413(3) 0.0233(13) Uani 1 1 d .
C16 C 0.2123(7) 0.7454(4) 0.8554(3) 0.0286(15) Uani 1 1 d .
C17 C 0.1782(7) 0.6509(4) 0.8690(3) 0.0258(14) Uani 1 1 d .
C18 C 0.0609(7) 0.6246(4) 0.8963(3) 0.0369(17) Uani 1 1 d .
H18 H 0.0048 0.6646 0.9073 0.044 Uiso 1 1 calc R
C19 C 0.0253(7) 0.5401(4) 0.9077(3) 0.0380(17) Uani 1 1 d .
H19 H -0.0527 0.5229 0.9273 0.046 Uiso 1 1 calc R
C20 C 0.1064(7) 0.4808(4) 0.8896(3) 0.0340(16) Uani 1 1 d .
C21 C 0.2255(8) 0.5061(4) 0.8622(3) 0.0426(19) Uani 1 1 d .
H21 H 0.2809 0.4659 0.8510 0.051 Uiso 1 1 calc R
C22 C 0.2612(7) 0.5916(4) 0.8516(3) 0.0402(18) Uani 1 1 d .
H22 H 0.3406 0.6096 0.8328 0.048 Uiso 1 1 calc R
C23 C 0.2716(8) 0.3321(4) 0.9816(3) 0.0368(16) Uani 1 1 d .
C24 C 0.2179(7) 0.2706(4) 1.0136(3) 0.0314(15) Uani 1 1 d .
H24 H 0.1222 0.2651 1.0222 0.038 Uiso 1 1 calc R
C25 C 0.3055(6) 0.2165(4) 1.0334(3) 0.0259(14) Uani 1 1 d .
C26 C 0.4425(7) 0.2239(5) 1.0180(3) 0.0388(17) Uani 1 1 d .
H26 H 0.5013 0.1870 1.0303 0.047 Uiso 1 1 calc R
C27 C 0.4962(7) 0.2837(5) 0.9850(3) 0.0414(18) Uani 1 1 d .
H27 H 0.5891 0.2858 0.9746 0.050 Uiso 1 1 calc R
C28 C 0.4140(8) 0.3413(5) 0.9670(3) 0.0402(17) Uani 1 1 d .
C29 C 0.2477(7) 0.1536(4) 1.0711(3) 0.0295(15) Uani 1 1 d .
C30 C 0.6058(9) 0.4204(6) 0.9236(4) 0.090(3) Uani 1 1 d .
H30A H 0.6839 0.4554 0.9624 0.135 Uiso 1 1 calc R
H30B H 0.6110 0.4538 0.8921 0.135 Uiso 1 1 calc R
H30C H 0.6226 0.3623 0.9084 0.135 Uiso 1 1 calc R
C31 C 0.7060(7) 0.7270(4) 0.7872(3) 0.0295(14) Uani 1 1 d .
C32 C 0.7554(6) 0.6435(4) 0.7711(3) 0.0258(14) Uani 1 1 d .
C33 C 0.6754(7) 0.5633(4) 0.7824(3) 0.0304(15) Uani 1 1 d .
H33 H 0.5942 0.5630 0.8012 0.036 Uiso 1 1 calc R
C34 C 0.7155(7) 0.4855(4) 0.7660(3) 0.0293(14) Uani 1 1 d .
C35 C 0.8350(7) 0.4814(4) 0.7383(3) 0.0377(16) Uani 1 1 d .
C36 C 0.9135(7) 0.5617(4) 0.7261(3) 0.0371(16) Uani 1 1 d .
H36 H 0.9934 0.5611 0.7066 0.045 Uiso 1 1 calc R
C37 C 0.8759(7) 0.6412(4) 0.7420(3) 0.0334(15) Uani 1 1 d .
H37 H 0.9302 0.6939 0.7335 0.040 Uiso 1 1 calc R
C38 C 0.9834(10) 0.3910(5) 0.6947(4) 0.076(3) Uani 1 1 d .
H38A H 0.9500 0.3932 0.6515 0.114 Uiso 1 1 calc R
H38B H 1.0016 0.3330 0.6948 0.114 Uiso 1 1 calc R
H38C H 1.0773 0.4401 0.7164 0.114 Uiso 1 1 calc R
C39 C 0.4451(7) 0.2518(4) 0.7627(3) 0.0351(16) Uani 1 1 d .
C40 C 0.3276(7) 0.2363(4) 0.7922(3) 0.0360(16) Uani 1 1 d .
H40 H 0.2620 0.2728 0.7926 0.043 Uiso 1 1 calc R
C41 C 0.3089(6) 0.1663(4) 0.8208(3) 0.0318(15) Uani 1 1 d .
H41 H 0.2284 0.1544 0.8400 0.038 Uiso 1 1 calc R
C42 C 0.4085(6) 0.1130(4) 0.8215(3) 0.0249(13) Uani 1 1 d .
C43 C 0.5252(8) 0.1300(4) 0.7919(3) 0.047(2) Uani 1 1 d .
H43 H 0.5913 0.0938 0.7918 0.056 Uiso 1 1 calc R
C44 C 0.5459(8) 0.1998(5) 0.7624(4) 0.052(2) Uani 1 1 d .
H44 H 0.6256 0.2114 0.7428 0.063 Uiso 1 1 calc R
C45 C 0.3896(7) 0.0359(4) 0.8544(3) 0.0273(14) Uani 1 1 d .
O1 O 0.0938(5) 0.8631(3) 0.76197(19) 0.0395(12) Uani 1 1 d .
O2 O 0.3163(4) 0.8909(3) 0.7351(2) 0.0373(11) Uani 1 1 d .
O3 O -0.1259(6) 0.8777(4) 0.4762(2) 0.0570(14) Uani 1 1 d .
O4 O 0.1828(5) 0.9262(3) 0.5135(2) 0.0473(13) Uani 1 1 d .
O5 O 0.1100(6) 0.7638(3) 0.4523(2) 0.0595(15) Uani 1 1 d .
O6 O 0.3827(6) 0.8564(4) 0.4952(3) 0.078(2) Uani 1 1 d .
O7 O 0.0605(4) 1.0019(3) 0.21015(19) 0.0326(10) Uani 1 1 d .
O8 O 0.3152(5) 1.0380(3) 0.2286(2) 0.0365(11) Uani 1 1 d .
O9 O 0.1365(5) 0.7952(3) 0.87350(19) 0.0348(11) Uani 1 1 d .
O10 O 0.3126(5) 0.7637(3) 0.8251(2) 0.0401(12) Uani 1 1 d .
O11 O -0.0851(6) 0.3508(4) 0.9179(3) 0.0758(19) Uani 1 1 d .
O12 O 0.0889(5) 0.3056(3) 0.8579(2) 0.0494(13) Uani 1 1 d .
O13 O 0.1901(6) 0.3944(3) 0.9682(2) 0.0538(14) Uani 1 1 d .
O14 O 0.4960(4) -0.0004(3) 0.86226(19) 0.0299(10) Uani 1 1 d .
O15 O 0.2696(4) 0.0164(3) 0.8729(2) 0.0377(11) Uani 1 1 d .
O16 O 0.1138(5) 0.1467(3) 1.0779(2) 0.0449(13) Uani 1 1 d .
O17 O 0.3368(5) 0.1138(3) 1.09625(19) 0.0370(11) Uani 1 1 d .
O18 O 0.3639(6) 0.3915(4) 0.7371(3) 0.0775(19) Uani 1 1 d .
O19 O 0.6353(5) 0.4043(3) 0.7794(2) 0.0371(11) Uani 1 1 d .
O20 O 0.4496(6) 0.7636(4) 0.6923(2) 0.0766(18) Uani 1 1 d .
H20A H 0.3727 0.7123 0.6853 0.115 Uiso 1 1 d R
H20B H 0.4193 0.7934 0.6645 0.115 Uiso 1 1 d R
O21 O 0.0080(6) 1.0491(3) 0.9234(2) 0.0559(14) Uani 1 1 d .
H21A H -0.0867 1.0485 0.9148 0.084 Uiso 1 1 d R
H21B H 0.0381 1.0499 0.9625 0.084 Uiso 1 1 d R
O22 O 0.5779(5) 0.7196(3) 0.7998(2) 0.0418(12) Uani 1 1 d .
O23 O 0.1865(6) 0.9498(4) 0.9713(2) 0.0697(16) Uani 1 1 d .
H23A H 0.1547 0.9051 0.9863 0.105 Uiso 1 1 d R
H23B H 0.2816 0.9584 0.9728 0.105 Uiso 1 1 d R
O24 O 0.4547(6) 0.4049(3) 0.9356(2) 0.0613(15) Uani 1 1 d .
O25 O 0.7950(5) 0.8058(3) 0.7896(2) 0.0396(11) Uani 1 1 d .
O26 O 0.8663(5) 0.4008(3) 0.7264(3) 0.0562(14) Uani 1 1 d .
O27 O 0.5032(7) 0.3189(3) 0.6687(2) 0.0714(16) Uani 1 1 d .
S1 S 0.2266(2) 0.84955(14) 0.46758(8) 0.0476(5) Uani 1 1 d .
S2 S 0.0608(2) 0.37061(12) 0.90340(9) 0.0433(5) Uani 1 1 d .
S3 S 0.4759(2) 0.34457(12) 0.72949(10) 0.0461(5) 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'
O O 0.0106 0.0060 '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'
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
O8 Tb1 O17 97.59(15) 2_676 2_667
O8 Tb1 O10 171.28(13) 2_676 .
O17 Tb1 O10 89.25(15) 2_667 .
O8 Tb1 O2 87.79(14) 2_676 .
O17 Tb1 O2 147.89(14) 2_667 .
O10 Tb1 O2 83.55(14) . .
O8 Tb1 O14 80.49(14) 2_676 1_565
O17 Tb1 O14 73.95(14) 2_667 1_565
O10 Tb1 O14 96.33(14) . 1_565
O2 Tb1 O14 75.82(15) . 1_565
O8 Tb1 O22 112.89(13) 2_676 .
O17 Tb1 O22 76.49(15) 2_667 .
O10 Tb1 O22 73.90(13) . .
O2 Tb1 O22 130.26(16) . .
O14 Tb1 O22 148.96(14) 1_565 .
O8 Tb1 O20 85.40(19) 2_676 .
O17 Tb1 O20 143.47(15) 2_667 .
O10 Tb1 O20 92.32(19) . .
O2 Tb1 O20 68.30(16) . .
O14 Tb1 O20 141.82(15) 1_565 .
O22 Tb1 O20 68.99(17) . .
O15 Tb2 O1 78.33(16) 1_565 .
O15 Tb2 O9 93.45(14) 1_565 .
O1 Tb2 O9 77.28(13) . .
O15 Tb2 O7 84.96(14) 1_565 2_576
O1 Tb2 O7 75.40(14) . 2_576
O9 Tb2 O7 152.38(14) . 2_576
O15 Tb2 O16 134.96(16) 1_565 2_567
O1 Tb2 O16 140.29(17) . 2_567
O9 Tb2 O16 79.40(14) . 2_567
O7 Tb2 O16 120.50(13) 2_576 2_567
O15 Tb2 O25 152.98(15) 1_565 1_455
O1 Tb2 O25 77.38(16) . 1_455
O9 Tb2 O25 92.61(15) . 1_455
O7 Tb2 O25 77.63(14) 2_576 1_455
O16 Tb2 O25 72.05(15) 2_567 1_455
O15 Tb2 O21 77.98(16) 1_565 .
O1 Tb2 O21 140.67(15) . .
O9 Tb2 O21 135.03(16) . .
O7 Tb2 O21 71.64(16) 2_576 .
O16 Tb2 O21 76.68(16) 2_567 .
O25 Tb2 O21 114.89(16) 1_455 .
O15 Tb2 O23 69.81(17) 1_565 .
O1 Tb2 O23 130.94(16) . .
O9 Tb2 O23 68.72(16) . .
O7 Tb2 O23 134.81(16) 2_576 .
O16 Tb2 O23 66.17(17) 2_567 .
O25 Tb2 O23 136.48(16) 1_455 .
O21 Tb2 O23 66.89(17) . .
O2 C1 O1 124.9(5) . .
O2 C1 C2 117.4(5) . .
O1 C1 C2 117.7(5) . .
C7 C2 C3 119.5(5) . .
C7 C2 C1 120.3(5) . .
C3 C2 C1 120.2(5) . .
C4 C3 C2 120.5(5) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 121.2(6) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
O3 C5 C4 127.0(6) . .
O3 C5 C6 116.2(6) . .
C4 C5 C6 116.8(6) . .
C7 C6 C5 122.5(5) . .
C7 C6 O4 119.1(6) . .
C5 C6 O4 118.2(5) . .
C6 C7 C2 119.5(6) . .
C6 C7 H7 120.3 . .
C2 C7 H7 120.3 . .
O3 C8 H8A 109.5 . .
O3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C14 120.6(5) . .
C10 C9 S1 118.3(5) . .
C14 C9 S1 121.0(5) . .
C9 C10 C11 118.9(6) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
C12 C11 C10 120.2(6) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 119.1(5) . .
C11 C12 C15 120.9(5) . .
C13 C12 C15 119.9(5) . .
C14 C13 C12 121.4(6) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C13 C14 C9 119.7(6) . .
C13 C14 H14 120.1 . .
C9 C14 H14 120.1 . .
O7 C15 O8 124.8(5) . .
O7 C15 C12 117.7(5) . .
O8 C15 C12 117.5(5) . .
O9 C16 O10 126.1(5) . .
O9 C16 C17 116.8(5) . .
O10 C16 C17 117.1(5) . .
C18 C17 C22 120.4(5) . .
C18 C17 C16 119.1(5) . .
C22 C17 C16 120.4(5) . .
C17 C18 C19 120.6(5) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C18 C19 C20 119.0(5) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
C19 C20 C21 121.2(5) . .
C19 C20 S2 119.6(4) . .
C21 C20 S2 119.1(4) . .
C22 C21 C20 119.2(5) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
C21 C22 C17 119.6(5) . .
C21 C22 H22 120.2 . .
C17 C22 H22 120.2 . .
C24 C23 C28 121.6(5) . .
C24 C23 O13 119.7(5) . .
C28 C23 O13 118.5(5) . .
C23 C24 C25 120.2(5) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C26 C25 C24 118.2(5) . .
C26 C25 C29 122.8(5) . .
C24 C25 C29 119.0(5) . .
C25 C26 C27 122.2(5) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C26 C27 C28 120.8(5) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
O24 C28 C27 127.1(6) . .
O24 C28 C23 115.9(6) . .
C27 C28 C23 117.0(5) . .
O16 C29 O17 124.2(5) . .
O16 C29 C25 117.1(5) . .
O17 C29 C25 118.6(5) . .
O24 C30 H30A 109.5 . .
O24 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O24 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O22 C31 O25 120.8(5) . .
O22 C31 C32 119.1(5) . .
O25 C31 C32 120.1(5) . .
C33 C32 C37 118.5(5) . .
C33 C32 C31 119.1(5) . .
C37 C32 C31 122.3(5) . .
C34 C33 C32 119.9(5) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C33 C34 C35 123.0(5) . .
C33 C34 O19 119.4(5) . .
C35 C34 O19 117.6(5) . .
O26 C35 C34 117.0(5) . .
O26 C35 C36 126.1(5) . .
C34 C35 C36 116.9(5) . .
C37 C36 C35 121.5(5) . .
C37 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
C36 C37 C32 120.1(5) . .
C36 C37 H37 119.9 . .
C32 C37 H37 119.9 . .
O26 C38 H38A 109.5 . .
O26 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O26 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C44 121.8(5) . .
C40 C39 S3 119.2(5) . .
C44 C39 S3 118.9(5) . .
C41 C40 C39 119.0(5) . .
C41 C40 H40 120.5 . .
C39 C40 H40 120.5 . .
C40 C41 C42 120.7(5) . .
C40 C41 H41 119.6 . .
C42 C41 H41 119.6 . .
C43 C42 C41 119.2(5) . .
C43 C42 C45 119.9(5) . .
C41 C42 C45 120.9(5) . .
C42 C43 C44 121.2(5) . .
C42 C43 H43 119.4 . .
C44 C43 H43 119.4 . .
C39 C44 C43 118.2(5) . .
C39 C44 H44 120.9 . .
C43 C44 H44 120.9 . .
O15 C45 O14 125.6(5) . .
O15 C45 C42 116.3(5) . .
O14 C45 C42 118.0(5) . .
C1 O1 Tb2 150.8(4) . .
C1 O2 Tb1 140.4(3) . .
C5 O3 C8 117.5(6) . .
C6 O4 S1 117.6(4) . .
C15 O7 Tb2 134.7(3) . 2_576
C15 O8 Tb1 155.4(3) . 2_676
C16 O9 Tb2 145.8(3) . .
C16 O10 Tb1 153.9(4) . .
C23 O13 S2 121.7(4) . .
C45 O14 Tb1 129.9(4) . 1_545
C45 O15 Tb2 146.1(4) . 1_545
C29 O16 Tb2 136.1(4) . 2_567
C29 O17 Tb1 133.6(4) . 2_667
C34 O19 S3 116.2(4) . .
Tb1 O20 H20A 111.5 . .
Tb1 O20 H20B 110.8 . .
H20A O20 H20B 107.4 . .
Tb2 O21 H21A 109.6 . .
Tb2 O21 H21B 109.3 . .
H21A O21 H21B 109.2 . .
C31 O22 Tb1 109.3(3) . .
Tb2 O23 H23A 109.2 . .
Tb2 O23 H23B 109.1 . .
H23A O23 H23B 109.5 . .
C28 O24 C30 117.3(6) . .
C31 O25 Tb2 137.8(4) . 1_655
C35 O26 C38 119.5(5) . .
O5 S1 O6 119.5(3) . .
O5 S1 O4 109.6(3) . .
O6 S1 O4 107.3(3) . .
O5 S1 C9 110.8(3) . .
O6 S1 C9 109.2(3) . .
O4 S1 C9 98.4(3) . .
O12 S2 O11 119.4(3) . .
O12 S2 O13 108.3(3) . .
O11 S2 O13 107.2(3) . .
O12 S2 C20 112.0(3) . .
O11 S2 C20 109.4(3) . .
O13 S2 C20 98.1(3) . .
O27 S3 O18 119.6(4) . .
O27 S3 O19 108.5(3) . .
O18 S3 O19 108.4(3) . .
O27 S3 C39 111.2(3) . .
O18 S3 C39 110.2(3) . .
O19 S3 C39 96.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O8 2.259(4) 2_676
Tb1 O17 2.293(4) 2_667
Tb1 O10 2.318(4) .
Tb1 O2 2.339(4) .
Tb1 O14 2.364(4) 1_565
Tb1 O22 2.401(4) .
Tb1 O20 2.457(5) .
Tb2 O15 2.297(4) 1_565
Tb2 O1 2.303(4) .
Tb2 O9 2.331(4) .
Tb2 O7 2.365(4) 2_576
Tb2 O16 2.366(4) 2_567
Tb2 O25 2.366(5) 1_455
Tb2 O21 2.429(4) .
Tb2 O23 2.545(5) .
C1 O2 1.244(6) .
C1 O1 1.265(6) .
C1 C2 1.504(7) .
C2 C7 1.369(7) .
C2 C3 1.392(8) .
C3 C4 1.362(8) .
C3 H3 0.9300 .
C4 C5 1.392(8) .
C4 H4 0.9300 .
C5 O3 1.358(7) .
C5 C6 1.395(8) .
C6 C7 1.367(8) .
C6 O4 1.430(6) .
C7 H7 0.9300 .
C8 O3 1.423(8) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.377(9) .
C9 C14 1.380(8) .
C9 S1 1.763(6) .
C10 C11 1.405(7) .
C10 H10 0.9300 .
C11 C12 1.368(7) .
C11 H11 0.9300 .
C12 C13 1.392(8) .
C12 C15 1.507(7) .
C13 C14 1.350(8) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O7 1.239(6) .
C15 O8 1.258(6) .
C16 O9 1.228(6) .
C16 O10 1.265(6) .
C16 C17 1.538(7) .
C17 C18 1.367(7) .
C17 C22 1.383(7) .
C18 C19 1.368(8) .
C18 H18 0.9300 .
C19 C20 1.375(7) .
C19 H19 0.9300 .
C20 C21 1.378(7) .
C20 S2 1.773(6) .
C21 C22 1.376(8) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.370(7) .
C23 C28 1.400(8) .
C23 O13 1.412(7) .
C24 C25 1.385(7) .
C24 H24 0.9300 .
C25 C26 1.364(7) .
C25 C29 1.491(7) .
C26 C27 1.365(8) .
C26 H26 0.9300 .
C27 C28 1.384(8) .
C27 H27 0.9300 .
C28 O24 1.352(7) .
C29 O16 1.259(6) .
C29 O17 1.263(6) .
C30 O24 1.447(8) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 O22 1.255(6) .
C31 O25 1.283(7) .
C31 C32 1.484(7) .
C32 C33 1.387(7) .
C32 C37 1.402(7) .
C33 C34 1.355(7) .
C33 H33 0.9300 .
C34 C35 1.379(7) .
C34 O19 1.425(6) .
C35 O26 1.343(7) .
C35 C36 1.395(8) .
C36 C37 1.364(8) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 O26 1.429(7) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C40 1.377(7) .
C39 C44 1.379(8) .
C39 S3 1.749(6) .
C40 C41 1.369(7) .
C40 H40 0.9300 .
C41 C42 1.386(7) .
C41 H41 0.9300 .
C42 C43 1.375(7) .
C42 C45 1.527(7) .
C43 C44 1.381(8) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 O15 1.251(6) .
C45 O14 1.254(6) .
O4 S1 1.592(5) .
O5 S1 1.420(5) .
O6 S1 1.420(5) .
O7 Tb2 2.365(4) 2_576
O8 Tb1 2.259(4) 2_676
O11 S2 1.426(4) .
O12 S2 1.388(5) .
O13 S2 1.585(5) .
O14 Tb1 2.364(4) 1_545
O15 Tb2 2.297(4) 1_545
O16 Tb2 2.366(4) 2_567
O17 Tb1 2.293(4) 2_667
O18 S3 1.427(5) .
O19 S3 1.582(5) .
O20 H20A 0.8910 .
O20 H20B 0.8899 .
O21 H21A 0.8561 .
O21 H21B 0.8554 .
O23 H23A 0.8504 .
O23 H23B 0.8500 .
O25 Tb2 2.366(5) 1_655
O27 S3 1.419(5) .
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 C1 C2 C7 -7.2(8) . .
O1 C1 C2 C7 173.2(5) . .
O2 C1 C2 C3 172.5(5) . .
O1 C1 C2 C3 -7.0(8) . .
C7 C2 C3 C4 -1.1(9) . .
C1 C2 C3 C4 179.1(6) . .
C2 C3 C4 C5 1.0(10) . .
C3 C4 C5 O3 -179.9(6) . .
C3 C4 C5 C6 0.6(10) . .
O3 C5 C6 C7 178.2(6) . .
C4 C5 C6 C7 -2.2(10) . .
O3 C5 C6 O4 2.7(9) . .
C4 C5 C6 O4 -177.7(5) . .
C5 C6 C7 C2 2.2(10) . .
O4 C6 C7 C2 177.6(5) . .
C3 C2 C7 C6 -0.5(9) . .
C1 C2 C7 C6 179.2(5) . .
C14 C9 C10 C11 2.4(10) . .
S1 C9 C10 C11 -179.6(5) . .
C9 C10 C11 C12 -0.2(10) . .
C10 C11 C12 C13 -1.3(10) . .
C10 C11 C12 C15 -178.4(6) . .
C11 C12 C13 C14 0.6(10) . .
C15 C12 C13 C14 177.6(6) . .
C12 C13 C14 C9 1.7(11) . .
C10 C9 C14 C13 -3.2(11) . .
S1 C9 C14 C13 178.8(5) . .
C11 C12 C15 O7 6.7(8) . .
C13 C12 C15 O7 -170.3(6) . .
C11 C12 C15 O8 -171.2(6) . .
C13 C12 C15 O8 11.7(8) . .
O9 C16 C17 C18 4.2(9) . .
O10 C16 C17 C18 -174.0(6) . .
O9 C16 C17 C22 -178.4(6) . .
O10 C16 C17 C22 3.4(9) . .
C22 C17 C18 C19 0.9(10) . .
C16 C17 C18 C19 178.4(6) . .
C17 C18 C19 C20 -1.7(11) . .
C18 C19 C20 C21 2.0(11) . .
C18 C19 C20 S2 -179.5(5) . .
C19 C20 C21 C22 -1.4(11) . .
S2 C20 C21 C22 -179.9(6) . .
C20 C21 C22 C17 0.5(11) . .
C18 C17 C22 C21 -0.3(10) . .
C16 C17 C22 C21 -177.7(6) . .
C28 C23 C24 C25 1.0(10) . .
O13 C23 C24 C25 -172.7(6) . .
C23 C24 C25 C26 -2.4(10) . .
C23 C24 C25 C29 176.9(6) . .
C24 C25 C26 C27 1.3(10) . .
C29 C25 C26 C27 -178.0(6) . .
C25 C26 C27 C28 1.4(11) . .
C26 C27 C28 O24 178.5(7) . .
C26 C27 C28 C23 -2.8(11) . .
C24 C23 C28 O24 -179.5(6) . .
O13 C23 C28 O24 -5.8(9) . .
C24 C23 C28 C27 1.6(10) . .
O13 C23 C28 C27 175.3(6) . .
C26 C25 C29 O16 -174.1(6) . .
C24 C25 C29 O16 6.6(9) . .
C26 C25 C29 O17 8.6(9) . .
C24 C25 C29 O17 -170.6(6) . .
O22 C31 C32 C33 -12.6(8) . .
O25 C31 C32 C33 165.8(6) . .
O22 C31 C32 C37 164.2(6) . .
O25 C31 C32 C37 -17.3(9) . .
C37 C32 C33 C34 0.7(9) . .
C31 C32 C33 C34 177.7(6) . .
C32 C33 C34 C35 0.4(10) . .
C32 C33 C34 O19 178.3(5) . .
C33 C34 C35 O26 177.7(6) . .
O19 C34 C35 O26 -0.2(9) . .
C33 C34 C35 C36 -1.4(10) . .
O19 C34 C35 C36 -179.3(6) . .
O26 C35 C36 C37 -177.7(6) . .
C34 C35 C36 C37 1.3(10) . .
C35 C36 C37 C32 -0.2(10) . .
C33 C32 C37 C36 -0.8(9) . .
C31 C32 C37 C36 -177.7(6) . .
C44 C39 C40 C41 -1.2(11) . .
S3 C39 C40 C41 -176.8(5) . .
C39 C40 C41 C42 1.5(10) . .
C40 C41 C42 C43 -1.3(10) . .
C40 C41 C42 C45 179.0(6) . .
C41 C42 C43 C44 0.9(11) . .
C45 C42 C43 C44 -179.4(7) . .
C40 C39 C44 C43 0.8(12) . .
S3 C39 C44 C43 176.4(6) . .
C42 C43 C44 C39 -0.7(12) . .
C43 C42 C45 O15 -170.9(6) . .
C41 C42 C45 O15 8.8(9) . .
C43 C42 C45 O14 11.2(9) . .
C41 C42 C45 O14 -169.1(6) . .
O2 C1 O1 Tb2 63.2(10) . .
C2 C1 O1 Tb2 -117.3(7) . .
O15 Tb2 O1 C1 -16.4(7) 1_565 .
O9 Tb2 O1 C1 -112.7(8) . .
O7 Tb2 O1 C1 71.4(7) 2_576 .
O16 Tb2 O1 C1 -168.1(7) 2_567 .
O25 Tb2 O1 C1 151.7(8) 1_455 .
O21 Tb2 O1 C1 37.6(9) . .
O23 Tb2 O1 C1 -66.2(8) . .
O1 C1 O2 Tb1 25.1(10) . .
C2 C1 O2 Tb1 -154.4(4) . .
O8 Tb1 O2 C1 -168.3(6) 2_676 .
O17 Tb1 O2 C1 -67.5(7) 2_667 .
O10 Tb1 O2 C1 10.7(6) . .
O14 Tb1 O2 C1 -87.5(6) 1_565 .
O22 Tb1 O2 C1 73.2(6) . .
O20 Tb1 O2 C1 105.8(6) . .
C4 C5 O3 C8 -4.8(10) . .
C6 C5 O3 C8 174.7(6) . .
C7 C6 O4 S1 91.1(7) . .
C5 C6 O4 S1 -93.3(6) . .
O8 C15 O7 Tb2 -26.3(9) . 2_576
C12 C15 O7 Tb2 155.9(4) . 2_576
O7 C15 O8 Tb1 40.2(14) . 2_676
C12 C15 O8 Tb1 -142.0(8) . 2_676
O10 C16 O9 Tb2 26.5(12) . .
C17 C16 O9 Tb2 -151.5(5) . .
O15 Tb2 O9 C16 -62.4(8) 1_565 .
O1 Tb2 O9 C16 14.8(8) . .
O7 Tb2 O9 C16 23.3(9) 2_576 .
O16 Tb2 O9 C16 162.4(8) 2_567 .
O25 Tb2 O9 C16 91.2(8) 1_455 .
O21 Tb2 O9 C16 -138.9(7) . .
O23 Tb2 O9 C16 -129.2(8) . .
O9 C16 O10 Tb1 38.7(13) . .
C17 C16 O10 Tb1 -143.3(7) . .
O8 Tb1 O10 C16 -80.5(14) 2_676 .
O17 Tb1 O10 C16 61.4(9) 2_667 .
O2 Tb1 O10 C16 -87.2(9) . .
O14 Tb1 O10 C16 -12.4(9) 1_565 .
O22 Tb1 O10 C16 137.6(9) . .
O20 Tb1 O10 C16 -155.1(9) . .
C24 C23 O13 S2 -91.9(7) . .
C28 C23 O13 S2 94.3(7) . .
O15 C45 O14 Tb1 83.1(7) . 1_545
C42 C45 O14 Tb1 -99.2(6) . 1_545
O14 C45 O15 Tb2 -75.1(10) . 1_545
C42 C45 O15 Tb2 107.1(7) . 1_545
O17 C29 O16 Tb2 11.6(10) . 2_567
C25 C29 O16 Tb2 -165.4(4) . 2_567
O16 C29 O17 Tb1 -75.3(8) . 2_667
C25 C29 O17 Tb1 101.7(6) . 2_667
C33 C34 O19 S3 82.7(6) . .
C35 C34 O19 S3 -99.3(6) . .
O25 C31 O22 Tb1 13.0(7) . .
C32 C31 O22 Tb1 -168.5(4) . .
O8 Tb1 O22 C31 6.3(4) 2_676 .
O17 Tb1 O22 C31 -86.4(4) 2_667 .
O10 Tb1 O22 C31 -179.6(4) . .
O2 Tb1 O22 C31 113.9(4) . .
O14 Tb1 O22 C31 -104.5(4) 1_565 .
O20 Tb1 O22 C31 81.5(4) . .
C27 C28 O24 C30 -5.3(11) . .
C23 C28 O24 C30 176.0(6) . .
O22 C31 O25 Tb2 108.2(6) . 1_655
C32 C31 O25 Tb2 -70.2(8) . 1_655
C34 C35 O26 C38 176.7(7) . .
C36 C35 O26 C38 -4.3(11) . .
C6 O4 S1 O5 30.9(5) . .
C6 O4 S1 O6 -100.2(5) . .
C6 O4 S1 C9 146.5(5) . .
C10 C9 S1 O5 35.8(6) . .
C14 C9 S1 O5 -146.2(6) . .
C10 C9 S1 O6 169.4(6) . .
C14 C9 S1 O6 -12.5(7) . .
C10 C9 S1 O4 -78.9(6) . .
C14 C9 S1 O4 99.1(6) . .
C23 O13 S2 O12 -23.9(5) . .
C23 O13 S2 O11 106.3(5) . .
C23 O13 S2 C20 -140.4(4) . .
C19 C20 S2 O12 149.6(6) . .
C21 C20 S2 O12 -31.9(7) . .
C19 C20 S2 O11 14.7(7) . .
C21 C20 S2 O11 -166.7(6) . .
C19 C20 S2 O13 -96.8(6) . .
C21 C20 S2 O13 81.7(6) . .
C34 O19 S3 O27 57.8(5) . .
C34 O19 S3 O18 -73.4(4) . .
C34 O19 S3 C39 172.8(4) . .
C40 C39 S3 O27 -136.6(6) . .
C44 C39 S3 O27 47.6(7) . .
C40 C39 S3 O18 -1.7(7) . .
C44 C39 S3 O18 -177.5(6) . .
C40 C39 S3 O19 110.6(6) . .
C44 C39 S3 O19 -65.1(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 0.081 0.500 0.500 481 104 ' '
2 0.251 0.823 0.069 16 8 ' '
3 0.749 0.176 0.931 16 8 ' '
