#------------------------------------------------------------------------------
#$Date: 2021-10-29 05:28:51 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/37/7243794.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_7243794
loop_
_publ_author_name
'Liu, Yuqian'
'Zhao, Peiran'
'Duan, Chunying'
'He, Cheng'
_publ_section_title
;
 A novel 3D terbium metal--organic framework as a heterogeneous Lewis acid
 catalyst for the cyanosilylation of aldehyde
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              34779
_journal_page_last               34787
_journal_paper_doi               10.1039/D1RA06533E
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C42 H24 N0 O21 S3 Tb2'
_chemical_formula_weight         1278.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   constr
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-31 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                118.1510(10)
_cell_angle_beta                 99.052(2)
_cell_angle_gamma                103.126(2)
_cell_formula_units_Z            2
_cell_length_a                   13.9073(10)
_cell_length_b                   14.2430(10)
_cell_length_c                   14.9940(11)
_cell_measurement_reflns_used    20993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.35
_cell_volume                     2426.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_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  0.0603
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52159
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.882
_exptl_absorpt_coefficient_mu    3.097
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       cube
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.811
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0337
_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)+(0.0512P)²+2.7423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7137
_reflns_number_total             8540
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra06533e2.cif
_cod_data_source_block           LYQ0012
_cod_database_code               7243794
_shelx_shelxl_version_number     2018/3
_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   0.524
_shelx_estimated_absorpt_t_max   0.576
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.17177(2) 0.59072(2) 0.57405(2) 0.01886(8) Uani 1 1 d . . . . .
Tb2 Tb 0.44595(2) 0.86622(2) 0.80636(2) 0.02448(9) Uani 1 1 d . . . . .
C1 C -0.0172(4) 0.6927(5) 0.5500(4) 0.0263(12) Uani 1 1 d . . . . .
C2 C -0.0524(4) 0.7888(4) 0.5595(4) 0.0270(12) Uani 1 1 d . . . . .
C3 C 0.0169(4) 0.8985(5) 0.6099(4) 0.0288(12) Uani 1 1 d . . . . .
H3A H 0.086638 0.913804 0.640059 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0155(4) 0.9859(5) 0.6165(4) 0.0312(13) Uani 1 1 d . . . . .
H4A H 0.032428 1.058736 0.649036 0.037 Uiso 1 1 calc R U . . .
C5 C -0.1199(4) 0.9642(5) 0.5742(4) 0.0288(12) Uani 1 1 d . . . . .
C6 C -0.1700(4) 1.0382(5) 0.5591(4) 0.0303(13) Uani 1 1 d . . . . .
C7 C -0.1268(4) 1.1507(5) 0.5913(5) 0.0339(13) Uani 1 1 d . . . . .
H7A H -0.060561 1.194151 0.639767 0.041 Uiso 1 1 calc R U . . .
C8 C -0.1832(4) 1.1987(5) 0.5506(4) 0.0325(13) Uani 1 1 d . . . . .
H8A H -0.155112 1.275042 0.573608 0.039 Uiso 1 1 calc R U . . .
C9 C -0.2815(4) 1.1335(5) 0.4756(4) 0.0289(12) Uani 1 1 d . . . . .
C10 C -0.3300(4) 1.0236(5) 0.4507(5) 0.0355(14) Uani 1 1 d . . . . .
H10A H -0.397578 0.981072 0.405391 0.043 Uiso 1 1 calc R U . . .
C11 C -0.2730(5) 0.9799(5) 0.4964(5) 0.0356(14) Uani 1 1 d . . . . .
C12 C -0.1884(4) 0.8525(5) 0.5264(5) 0.0331(13) Uani 1 1 d . . . . .
C13 C -0.1579(4) 0.7649(5) 0.5182(5) 0.0336(13) Uani 1 1 d . . . . .
H13A H -0.205683 0.692056 0.486331 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2601(4) 0.7910(4) 0.8490(4) 0.0261(12) Uani 1 1 d . . . . .
C16 C 0.1678(4) 0.7985(5) 0.8882(4) 0.0280(12) Uani 1 1 d . . . . .
C17 C 0.0841(4) 0.8055(5) 0.8289(4) 0.0314(13) Uani 1 1 d . . . . .
H17A H 0.084078 0.801558 0.765180 0.038 Uiso 1 1 calc R U . . .
C18 C 0.0022(4) 0.8185(5) 0.8682(4) 0.0313(13) Uani 1 1 d . . . . .
C19 C 0.0013(4) 0.8296(5) 0.9653(4) 0.0289(12) Uani 1 1 d . . . . .
C20 C 0.0833(4) 0.8209(5) 1.0223(5) 0.0378(15) Uani 1 1 d . . . . .
H20A H 0.083165 0.825382 1.086151 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1664(4) 0.8055(5) 0.9826(5) 0.0343(14) Uani 1 1 d . . . . .
H21A H 0.221926 0.799716 1.020764 0.041 Uiso 1 1 calc R U . . .
C22 C -0.3636(4) 0.9395(5) 1.0350(4) 0.0274(12) Uani 1 1 d . . . . .
C23 C -0.2712(4) 0.9035(4) 1.0195(4) 0.0245(12) Uani 1 1 d . . . . .
C24 C -0.2060(4) 0.9018(5) 1.0988(5) 0.0318(13) Uani 1 1 d . . . . .
H24A H -0.221915 0.919589 1.161537 0.038 Uiso 1 1 calc R U . . .
C25 C -0.1184(4) 0.8741(5) 1.0861(4) 0.0346(14) Uani 1 1 d . . . . .
H25A H -0.076595 0.871343 1.139037 0.041 Uiso 1 1 calc R U . . .
C26 C -0.0929(4) 0.8506(5) 0.9938(4) 0.0287(12) Uani 1 1 d . . . . .
C27 C -0.1599(4) 0.8528(5) 0.9158(4) 0.0296(13) Uani 1 1 d . . . . .
C28 C -0.2485(4) 0.8774(5) 0.9254(4) 0.0307(13) Uani 1 1 d . . . . .
H28A H -0.291885 0.876779 0.870998 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3691(4) 0.5973(5) 0.7377(4) 0.0289(12) Uani 1 1 d . . . . .
C14 C -0.3320(4) 1.1765(5) 0.4122(5) 0.0285(13) Uani 1 1 d . . . . .
O19 O 0.0675(3) 0.5666(4) 0.6709(3) 0.0423(11) Uani 1 1 d . . . . .
C36 C -0.0159(4) 0.5140(5) 0.6731(4) 0.0272(12) Uani 1 1 d . . . . .
C37 C -0.0113(5) 0.5101(5) 0.7720(5) 0.0466(18) Uani 1 1 d . . . . .
C30 C 0.4104(5) 0.5638(5) 0.8117(5) 0.0411(15) Uani 1 1 d . . . . .
C35 C 0.3483(7) 0.4775(6) 0.8150(6) 0.064(2) Uani 1 1 d . . . . .
H35A H 0.278347 0.435691 0.777605 0.077 Uiso 1 1 calc R U . A 1
O1 O -0.3787(3) 0.8374(4) 0.5394(4) 0.0606(14) Uani 1 1 d . . . . .
O2 O -0.3575(4) 0.7567(4) 0.3621(4) 0.0609(14) Uani 1 1 d . . . . .
O3 O -0.0863(3) 0.5995(3) 0.5109(3) 0.0384(10) Uani 1 1 d . . . . .
O4 O 0.0783(3) 0.7132(3) 0.5815(3) 0.0326(9) Uani 1 1 d . . . . .
O5 O -0.1010(3) 0.4662(3) 0.6041(3) 0.0378(10) Uani 1 1 d . . . . .
O6 O 0.2815(4) 0.4958(4) 0.4694(4) 0.0546(12) Uani 1 1 d . . . . .
H6B H 0.321880 0.542190 0.459599 0.082 Uiso 1 1 d R U . . .
H6C H 0.317290 0.475530 0.503869 0.082 Uiso 1 1 d R U . . .
O7 O 0.2779(3) 0.5443(4) 0.6790(3) 0.0444(11) Uani 1 1 d . . . . .
O8 O 0.4297(3) 0.6799(3) 0.7397(3) 0.0419(11) Uani 1 1 d . . . . .
O9 O -0.2921(3) 1.2775(3) 0.4392(3) 0.0369(10) Uani 1 1 d . . . . .
O10 O -0.4074(3) 1.1052(4) 0.3325(3) 0.0395(10) Uani 1 1 d . . . . .
O11 O 0.2534(3) 0.7637(3) 0.7539(3) 0.0278(8) Uani 1 1 d . . . . .
O12 O 0.3458(3) 0.8193(3) 0.9141(3) 0.0311(9) Uani 1 1 d . . . . .
O13 O 0.5716(3) 0.8144(4) 0.7077(3) 0.0477(11) Uani 1 1 d . . . . .
H13C H 0.597770 0.774005 0.723946 0.072 Uiso 1 1 d R U . . .
H13D H 0.540318 0.776793 0.641246 0.072 Uiso 1 1 d R U . . .
O14 O 0.5774(3) 1.0471(4) 0.8628(3) 0.0437(11) Uani 1 1 d . . . . .
H14B H 0.548429 1.086125 0.847050 0.066 Uiso 1 1 d R U . . .
H14C H 0.605869 1.083245 0.929690 0.066 Uiso 1 1 d R U . . .
O15 O -0.3658(3) 0.9969(3) 1.1272(3) 0.0350(9) Uani 1 1 d . . . . .
O16 O -0.4310(3) 0.9132(4) 0.9528(3) 0.0374(10) Uani 1 1 d . . . . .
O17 O -0.0936(3) 0.9206(4) 0.7924(3) 0.0463(11) Uani 1 1 d . . . . .
O18 O -0.1768(3) 0.7168(4) 0.7166(3) 0.0530(12) Uani 1 1 d . . . . .
O51 O 0.1576(11) 0.4070(13) 0.9719(10) 0.101(5) Uani 0.5 1 d . . P . .
O52 O 0.2288(7) 0.6144(11) 1.0770(8) 0.084(4) Uani 0.5 1 d . . P . .
O53 O 0.2864(6) 0.3855(10) 0.9715(9) 0.064(3) Uani 0.5 1 d . . P . .
O54 O 0.3535(8) 0.2511(8) 0.8481(7) 0.064(3) Uani 0.5 1 d . . P . .
S2 S -0.11270(11) 0.82621(13) 0.80715(11) 0.0331(3) Uani 1 1 d . . . . .
S1 S -0.31623(12) 0.84132(13) 0.47271(14) 0.0397(4) Uani 1 1 d . . . . .
S3 S 0.3705(2) 0.3651(3) 0.9313(3) 0.0403(8) Uani 0.5 1 d . . P . .
S4 S 0.1395(3) 0.5109(4) 1.0194(3) 0.0542(10) Uani 0.5 1 d . . P . .
C31 C 0.5243(10) 0.6254(11) 0.8647(10) 0.039(3) Uiso 0.5 1 d . . P B 1
H31A H 0.560259 0.674011 0.846587 0.046 Uiso 0.5 1 calc R U P B 1
C32 C 0.4226(9) 0.4643(10) 0.8975(10) 0.028(2) Uiso 0.5 1 d . . P B 1
C33 C 0.5228(9) 0.5307(11) 0.9561(9) 0.032(3) Uiso 0.5 1 d . . P B 1
C38 C -0.0972(10) 0.4964(10) 1.1862(10) 0.037(3) Uiso 0.5 1 d . . P C 1
H38A H -0.147217 0.494819 1.220569 0.045 Uiso 0.5 1 calc R U P C 1
C34 C 0.5761(10) 0.6106(10) 0.9400(10) 0.041(3) Uiso 0.5 1 d . . P B 1
H34A H 0.645534 0.653832 0.978726 0.049 Uiso 0.5 1 calc R U P B 1
C39 C -0.1158(10) 0.5046(11) 1.0974(10) 0.045(3) Uiso 0.5 1 d . . P C 1
H39A H -0.180971 0.507572 1.068529 0.054 Uiso 0.5 1 d R U P C 1
C40 C -0.0374(11) 0.5136(13) 1.0550(12) 0.042(4) Uiso 0.5 1 d . . P C 1
C41 C 0.0556(10) 0.5154(11) 1.0972(11) 0.034(3) Uiso 0.5 1 d . . P C 1
C42 C 0.0802(10) 0.5083(10) 1.1911(10) 0.033(3) Uiso 0.5 1 d . . P C 1
H42A H 0.147660 0.517656 1.222534 0.040 Uiso 0.5 1 calc R U P C 1
C31' C 0.5047(10) 0.3795(10) 1.1040(10) 0.036(3) Uiso 0.5 1 d . . P B 2
H31B H 0.456804 0.313698 1.091225 0.043 Uiso 0.5 1 calc R U P B 2
C32' C 0.6527(10) 0.5609(11) 1.1197(10) 0.042(3) Uiso 0.5 1 d . . P B 2
H32A H 0.709744 0.619224 1.126779 0.051 Uiso 0.5 1 d R U P B 2
C33' C 0.4866(8) 0.4183(10) 1.0336(9) 0.028(3) Uiso 0.5 1 d . . P B 2
C34' C 0.5597(9) 0.5055(10) 1.0408(10) 0.030(3) Uiso 0.5 1 d . . P B 2
C38' C 0.0617(10) 0.5260(10) 0.8420(10) 0.032(3) Uiso 0.5 1 d . . P C 2
H38B H 0.128171 0.542650 0.836158 0.039 Uiso 0.5 1 calc R U P C 2
C39' C 0.0477(10) 0.5199(11) 0.9331(11) 0.035(3) Uiso 0.5 1 d . . P C 2
C41' C -0.1263(10) 0.5149(11) 0.8900(11) 0.047(3) Uiso 0.5 1 d . . P C 2
H41A H -0.188728 0.516459 0.909391 0.057 Uiso 0.5 1 d R U P C 2
C40' C -0.0430(10) 0.5159(11) 0.9537(11) 0.035(3) Uiso 0.5 1 d . . P C 2
C42' C -0.1157(11) 0.5164(12) 0.8017(11) 0.044(3) Uiso 0.5 1 d . . P C 2
H42B H -0.168804 0.520945 0.759419 0.053 Uiso 0.5 1 calc R U P C 2
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'
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
_geom_angle_publ_flag
O3 Tb1 O19 73.82(15) 2_566 . ?
O3 Tb1 O9 141.10(15) 2_566 2_576 ?
O19 Tb1 O9 145.08(15) . 2_576 ?
O3 Tb1 O5 75.43(14) 2_566 2_566 ?
O19 Tb1 O5 121.11(15) . 2_566 ?
O9 Tb1 O5 78.87(14) 2_576 2_566 ?
O3 Tb1 O4 119.97(14) 2_566 . ?
O19 Tb1 O4 78.70(14) . . ?
O9 Tb1 O4 79.93(13) 2_576 . ?
O5 Tb1 O4 75.15(14) 2_566 . ?
O3 Tb1 O7 79.86(14) 2_566 . ?
O19 Tb1 O7 79.53(15) . . ?
O9 Tb1 O7 103.31(14) 2_576 . ?
O5 Tb1 O7 140.50(15) 2_566 . ?
O4 Tb1 O7 144.35(14) . . ?
O3 Tb1 O11 141.94(13) 2_566 . ?
O19 Tb1 O11 75.41(13) . . ?
O9 Tb1 O11 72.42(13) 2_576 . ?
O5 Tb1 O11 141.07(13) 2_566 . ?
O4 Tb1 O11 74.40(13) . . ?
O7 Tb1 O11 72.99(13) . . ?
O3 Tb1 O6 73.59(15) 2_566 . ?
O19 Tb1 O6 139.77(15) . . ?
O9 Tb1 O6 70.84(15) 2_576 . ?
O5 Tb1 O6 71.64(15) 2_566 . ?
O4 Tb1 O6 139.07(14) . . ?
O7 Tb1 O6 72.07(15) . . ?
O11 Tb1 O6 120.52(13) . . ?
O16 Tb2 O8 88.66(16) 1_655 . ?
O16 Tb2 O10 145.71(15) 1_655 2_576 ?
O8 Tb2 O10 109.36(15) . 2_576 ?
O16 Tb2 O15 103.27(14) 1_655 2_577 ?
O8 Tb2 O15 145.85(14) . 2_577 ?
O10 Tb2 O15 78.34(14) 2_576 2_577 ?
O16 Tb2 O14 72.84(15) 1_655 . ?
O8 Tb2 O14 139.51(14) . . ?
O10 Tb2 O14 74.77(14) 2_576 . ?
O15 Tb2 O14 74.49(14) 2_577 . ?
O16 Tb2 O13 86.99(14) 1_655 . ?
O8 Tb2 O13 68.56(14) . . ?
O10 Tb2 O13 73.81(14) 2_576 . ?
O15 Tb2 O13 142.73(14) 2_577 . ?
O14 Tb2 O13 74.65(14) . . ?
O16 Tb2 O12 75.54(13) 1_655 . ?
O8 Tb2 O12 78.50(13) . . ?
O10 Tb2 O12 135.38(13) 2_576 . ?
O15 Tb2 O12 73.89(13) 2_577 . ?
O14 Tb2 O12 127.93(13) . . ?
O13 Tb2 O12 142.98(14) . . ?
O16 Tb2 O11 126.66(13) 1_655 . ?
O8 Tb2 O11 75.43(13) . . ?
O10 Tb2 O11 86.83(13) 2_576 . ?
O15 Tb2 O11 71.79(13) 2_577 . ?
O14 Tb2 O11 144.17(13) . . ?
O13 Tb2 O11 129.66(13) . . ?
O12 Tb2 O11 51.65(11) . . ?
O16 Tb2 C15 101.59(15) 1_655 . ?
O8 Tb2 C15 80.40(14) . . ?
O10 Tb2 C15 109.87(15) 2_576 . ?
O15 Tb2 C15 65.98(14) 2_577 . ?
O14 Tb2 C15 137.71(14) . . ?
O13 Tb2 C15 147.64(15) . . ?
O12 Tb2 C15 26.09(13) . . ?
O11 Tb2 C15 26.42(13) . . ?
O3 C1 O4 125.7(5) . . ?
O3 C1 C2 116.5(5) . . ?
O4 C1 C2 117.8(5) . . ?
C3 C2 C13 120.4(5) . . ?
C3 C2 C1 121.5(5) . . ?
C13 C2 C1 118.1(5) . . ?
C2 C3 C4 121.3(5) . . ?
C3 C4 C5 119.7(5) . . ?
C4 C5 C12 117.4(5) . . ?
C4 C5 C6 129.2(5) . . ?
C12 C5 C6 112.8(5) . . ?
C7 C6 C11 118.5(5) . . ?
C7 C6 C5 129.0(5) . . ?
C11 C6 C5 112.3(5) . . ?
C6 C7 C8 119.4(5) . . ?
C7 C8 C9 120.8(5) . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 C14 119.0(5) . . ?
C8 C9 C14 120.7(5) . . ?
C9 C10 C11 117.2(5) . . ?
C6 C11 C10 122.9(5) . . ?
C6 C11 S1 111.4(4) . . ?
C10 C11 S1 125.3(5) . . ?
C13 C12 C5 123.8(5) . . ?
C13 C12 S1 125.6(4) . . ?
C5 C12 S1 110.4(4) . . ?
C12 C13 C2 117.4(5) . . ?
O12 C15 O11 120.7(4) . . ?
O12 C15 C16 118.5(5) . . ?
O11 C15 C16 120.7(5) . . ?
O12 C15 Tb2 61.5(3) . . ?
O11 C15 Tb2 62.4(3) . . ?
C16 C15 Tb2 157.9(4) . . ?
C21 C16 C17 120.1(5) . . ?
C21 C16 C15 121.8(5) . . ?
C17 C16 C15 118.0(5) . . ?
C18 C17 C16 117.7(5) . . ?
C17 C18 C19 122.8(5) . . ?
C17 C18 S2 126.2(5) . . ?
C19 C18 S2 111.0(4) . . ?
C20 C19 C18 119.0(5) . . ?
C20 C19 C26 128.4(5) . . ?
C18 C19 C26 112.6(5) . . ?
C19 C20 C21 119.0(5) . . ?
C16 C21 C20 121.3(5) . . ?
O15 C22 O16 125.0(5) . . ?
O15 C22 C23 118.2(5) . . ?
O16 C22 C23 116.8(5) . . ?
C28 C23 C24 120.2(5) . . ?
C28 C23 C22 118.2(5) . . ?
C24 C23 C22 121.6(5) . . ?
C25 C24 C23 121.3(5) . . ?
C24 C25 C26 119.5(5) . . ?
C25 C26 C27 117.9(5) . . ?
C25 C26 C19 129.9(5) . . ?
C27 C26 C19 112.1(5) . . ?
C28 C27 C26 123.8(5) . . ?
C28 C27 S2 124.7(4) . . ?
C26 C27 S2 111.4(4) . . ?
C27 C28 C23 117.4(5) . . ?
O7 C29 O8 124.0(5) . . ?
O7 C29 C30 118.6(5) . . ?
O8 C29 C30 117.3(5) . . ?
O10 C14 O9 124.7(5) . . ?
O10 C14 C9 116.4(5) . . ?
O9 C14 C9 118.8(5) . . ?
C36 O19 Tb1 149.0(4) . . ?
O5 C36 O19 127.3(5) . . ?
O5 C36 C37 117.1(5) . . ?
O19 C36 C37 115.6(5) . . ?
C42 C37 C36 130.2(8) 2_567 . ?
C38' C37 C36 132.1(8) . . ?
C42 C37 C38 119.2(9) 2_567 2_567 ?
C36 C37 C38 109.1(7) . 2_567 ?
C38' C37 C42' 115.8(9) . . ?
C36 C37 C42' 110.2(7) . . ?
C31' C30 C35 108.8(8) 2_667 . ?
C31' C30 C29 129.4(8) 2_667 . ?
C35 C30 C29 120.1(6) . . ?
C35 C30 C31 128.3(8) . . ?
C29 C30 C31 111.2(7) . . ?
C32' C35 C30 137.7(9) 2_667 . ?
C30 C35 C32 104.3(7) . . ?
C1 O3 Tb1 162.2(4) . 2_566 ?
C1 O4 Tb1 130.6(3) . . ?
C36 O5 Tb1 139.4(4) . 2_566 ?
C29 O7 Tb1 129.3(4) . . ?
C29 O8 Tb2 135.0(3) . . ?
C14 O9 Tb1 147.7(4) . 2_576 ?
C14 O10 Tb2 119.3(4) . 2_576 ?
C15 O11 Tb1 137.3(3) . . ?
C15 O11 Tb2 91.2(3) . . ?
Tb1 O11 Tb2 116.95(13) . . ?
C15 O12 Tb2 92.4(3) . . ?
C22 O15 Tb2 128.5(4) . 2_577 ?
C22 O16 Tb2 179.1(4) . 1_455 ?
O18 S2 O17 117.2(3) . . ?
O18 S2 C27 109.5(3) . . ?
O17 S2 C27 111.7(3) . . ?
O18 S2 C18 110.3(3) . . ?
O17 S2 C18 112.8(3) . . ?
C27 S2 C18 92.7(3) . . ?
O2 S1 O1 117.6(3) . . ?
O2 S1 C11 112.4(3) . . ?
O1 S1 C11 109.6(3) . . ?
O2 S1 C12 111.4(3) . . ?
O1 S1 C12 111.1(3) . . ?
C11 S1 C12 91.8(3) . . ?
O53 S3 O54 117.2(7) . . ?
O53 S3 C32' 84.6(6) . 2_667 ?
O54 S3 C32' 110.0(6) . 2_667 ?
O53 S3 C34' 102.5(6) . 2_667 ?
O54 S3 C34' 133.6(6) . 2_667 ?
O53 S3 C33' 112.2(6) . . ?
O54 S3 C33' 110.7(6) . . ?
C32' S3 C33' 120.3(6) 2_667 . ?
C34' S3 C33' 71.5(6) 2_667 . ?
O53 S3 C33 100.9(6) . 2_667 ?
O54 S3 C33 132.7(7) . 2_667 ?
O53 S3 C32 111.3(6) . . ?
O54 S3 C32 111.3(6) . . ?
C33 S3 C32 76.0(6) 2_667 . ?
O53 S3 C34 81.8(6) . 2_667 ?
O54 S3 C34 111.8(6) . 2_667 ?
C33 S3 C34 44.9(5) 2_667 2_667 ?
C32 S3 C34 120.8(6) . 2_667 ?
O51 S4 O52 117.7(8) . . ?
O51 S4 C40' 103.9(8) . 2_567 ?
O52 S4 C40' 128.9(8) . 2_567 ?
O51 S4 C40 103.9(9) . 2_567 ?
O52 S4 C40 127.7(8) . 2_567 ?
O51 S4 C41' 83.9(6) . 2_567 ?
O52 S4 C41' 101.7(6) . 2_567 ?
C40 S4 C41' 113.4(8) 2_567 2_567 ?
O51 S4 C39 86.8(7) . 2_567 ?
O52 S4 C39 99.3(6) . 2_567 ?
C40 S4 C39 51.0(7) 2_567 2_567 ?
O51 S4 C39' 113.5(7) . . ?
O52 S4 C39' 109.7(7) . . ?
C40' S4 C39' 76.0(7) 2_567 . ?
C41' S4 C39' 128.9(7) 2_567 . ?
O51 S4 C41 112.5(6) . . ?
O52 S4 C41 110.2(7) . . ?
C40 S4 C41 78.3(7) 2_567 . ?
C39 S4 C41 129.1(7) 2_567 . ?
C34 C31 C30 120.1(12) . . ?
C33 C32 C35 126.9(10) . . ?
C33 C32 S3 113.4(10) . . ?
C35 C32 S3 119.3(7) . . ?
C34 C33 C32 121.7(12) . . ?
C34 C33 S3 68.6(7) . 2_667 ?
C32 C33 S3 158.5(10) . 2_667 ?
C34 C33 C33 155.1(13) . 2_667 ?
C32 C33 C33 77.9(9) . 2_667 ?
S3 C33 C33 87.9(8) 2_667 2_667 ?
C39 C38 C37 118.2(11) . 2_567 ?
C33 C34 C31 117.8(12) . . ?
C33 C34 S3 66.5(7) . 2_667 ?
C31 C34 S3 158.3(11) . 2_667 ?
C40 C39 C38 117.9(13) . . ?
C40 C39 S4 60.2(8) . 2_567 ?
C38 C39 S4 169.1(11) . 2_567 ?
C41 C40 C39 121.9(15) . . ?
C41 C40 S4 165.0(14) . 2_567 ?
C39 C40 S4 68.8(9) . 2_567 ?
C41 C40 C40 73.5(10) . 2_567 ?
C39 C40 C40 159.8(15) . 2_567 ?
S4 C40 C40 93.8(10) 2_567 2_567 ?
C40 C41 C42 122.8(13) . . ?
C40 C41 S4 113.4(11) . . ?
C42 C41 S4 123.4(10) . . ?
C37 C42 C41 119.1(12) 2_567 . ?
C30 C31' C33' 120.8(11) 2_667 . ?
C35 C32' C34' 109.9(11) 2_667 . ?
C35 C32' S3 157.6(10) 2_667 2_667 ?
C34' C33' C31' 122.0(11) . . ?
C34' C33' S3 112.3(9) . . ?
C31' C33' S3 125.7(9) . . ?
S3 C33' C34' 52.5(5) . 2_667 ?
C33' C34' C32' 120.0(12) . . ?
S3 C34' C34' 95.5(9) 2_667 2_667 ?
S3 C34' C33' 55.9(5) 2_667 2_667 ?
C37 C38' C39' 122.4(11) . . ?
C40' C39' C38' 120.1(13) . . ?
C40' C39' S4 114.7(11) . . ?
C38' C39' S4 125.1(10) . . ?
C40' C39' C40' 69.3(10) . 2_567 ?
C38' C39' C40' 166.9(11) . 2_567 ?
S4 C39' C40' 46.1(5) . 2_567 ?
C42' C41' C40' 118.1(13) . . ?
C39' C40' C41' 122.6(14) . . ?
C39' C40' C40' 71.3(10) . 2_567 ?
C41' C40' C40' 162.7(14) . 2_567 ?
S4 C40' C40' 96.9(10) 2_567 2_567 ?
S4 C40' C39' 57.9(6) 2_567 2_567 ?
C41' C42' C37 119.1(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.276(4) 2_566 ?
Tb1 O19 2.289(4) . ?
Tb1 O9 2.323(4) 2_576 ?
Tb1 O5 2.351(4) 2_566 ?
Tb1 O4 2.374(4) . ?
Tb1 O7 2.405(4) . ?
Tb1 O11 2.475(4) . ?
Tb1 O6 2.513(4) . ?
Tb2 O16 2.260(4) 1_655 ?
Tb2 O8 2.291(4) . ?
Tb2 O10 2.309(4) 2_576 ?
Tb2 O15 2.354(4) 2_577 ?
Tb2 O14 2.452(4) . ?
Tb2 O13 2.481(4) . ?
Tb2 O12 2.511(4) . ?
Tb2 O11 2.529(3) . ?
Tb2 C15 2.854(5) . ?
C1 O3 1.241(6) . ?
C1 O4 1.252(6) . ?
C1 C2 1.509(7) . ?
C2 C3 1.383(7) . ?
C2 C13 1.393(7) . ?
C3 C4 1.384(7) . ?
C4 C5 1.388(7) . ?
C5 C12 1.404(8) . ?
C5 C6 1.468(7) . ?
C6 C7 1.380(8) . ?
C6 C11 1.388(8) . ?
C7 C8 1.394(8) . ?
C8 C9 1.396(8) . ?
C9 C10 1.390(8) . ?
C9 C14 1.519(7) . ?
C10 C11 1.393(8) . ?
C11 S1 1.765(6) . ?
C12 C13 1.366(7) . ?
C12 S1 1.771(6) . ?
C15 O12 1.256(6) . ?
C15 O11 1.270(6) . ?
C15 C16 1.498(7) . ?
C16 C21 1.376(8) . ?
C16 C17 1.402(8) . ?
C17 C18 1.372(7) . ?
C18 C19 1.391(8) . ?
C18 S2 1.766(5) . ?
C19 C20 1.378(8) . ?
C19 C26 1.491(7) . ?
C20 C21 1.395(7) . ?
C22 O15 1.239(6) . ?
C22 O16 1.257(6) . ?
C22 C23 1.501(7) . ?
C23 C28 1.389(7) . ?
C23 C24 1.390(7) . ?
C24 C25 1.377(7) . ?
C25 C26 1.386(7) . ?
C26 C27 1.394(8) . ?
C27 C28 1.366(7) . ?
C27 S2 1.759(5) . ?
C29 O7 1.241(6) . ?
C29 O8 1.265(7) . ?
C29 C30 1.487(8) . ?
C14 O10 1.239(7) . ?
C14 O9 1.247(7) . ?
O19 C36 1.245(6) . ?
C36 O5 1.233(6) . ?
C36 C37 1.501(7) . ?
C37 C42 1.219(13) 2_567 ?
C37 C38' 1.232(13) . ?
C37 C38 1.582(14) 2_567 ?
C37 C42' 1.594(15) . ?
C30 C31' 1.333(13) 2_667 ?
C30 C35 1.360(9) . ?
C30 C31 1.492(14) . ?
C35 C32' 1.329(14) 2_667 ?
C35 C32 1.594(14) . ?
O1 S1 1.436(5) . ?
O2 S1 1.426(5) . ?
O17 S2 1.436(5) . ?
O18 S2 1.434(4) . ?
O51 S4 1.411(12) . ?
O52 S4 1.446(11) . ?
O53 S3 1.423(9) . ?
O54 S3 1.440(10) . ?
S3 C32' 1.624(13) 2_667 ?
S3 C34' 1.686(12) 2_667 ?
S3 C33' 1.760(11) . ?
S3 C33 1.761(12) 2_667 ?
S3 C32 1.762(11) . ?
S3 C34 1.787(13) 2_667 ?
S4 C40' 1.481(13) 2_567 ?
S4 C40 1.514(15) 2_567 ?
S4 C41' 1.592(14) 2_567 ?
S4 C39 1.626(13) 2_567 ?
S4 C39' 1.742(14) . ?
S4 C41 1.767(13) . ?
C31 C34 1.370(18) . ?
C32 C33 1.357(16) . ?
C33 C34 1.354(16) . ?
C33 C33 2.00(2) 2_667 ?
C38 C39 1.381(18) . ?
C39 C40 1.356(19) . ?
C40 C41 1.336(19) . ?
C40 C40 2.02(3) 2_567 ?
C41 C42 1.451(18) . ?
C31' C33' 1.421(17) . ?
C32' C34' 1.368(17) . ?
C33' C34' 1.361(16) . ?
C33' C34' 2.016(17) 2_667 ?
C34' C34' 1.83(2) 2_667 ?
C38' C39' 1.449(18) . ?
C39' C40' 1.340(18) . ?
C39' C40' 1.996(19) 2_567 ?
C41' C42' 1.364(18) . ?
C41' C40' 1.372(18) . ?
C40' C40' 1.97(3) 2_567 ?
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 0.145 0.251 0.704 16 0 ' '
2 0.500 0.500 0.500 333 60 ' '
3 0.855 0.749 0.296 16 0 ' '
