# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_534-MOF-Tb
_database_code_depnum_ccdc_archive 'CCDC 1509860'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H29 O10 Tb'
_chemical_formula_weight         744.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   30.773(2)
_cell_length_b                   9.3088(4)
_cell_length_c                   30.411(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.272(8)
_cell_angle_gamma                90.00
_cell_volume                     8118.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    5902
_cell_measurement_theta_min      5.0060
_cell_measurement_theta_max      73.0640

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976
_exptl_absorpt_coefficient_mu    8.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2228
_exptl_absorpt_correction_T_max  0.2960
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14798
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         67.07
_reflns_number_total             7242
_reflns_number_gt                5954
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1662P)²+124.2916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7242
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0935
_refine_ls_wR_factor_ref         0.2403
_refine_ls_wR_factor_gt          0.2304
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_restrained_S_all      0.841
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.244872(16) -0.04529(5) 0.477798(17) 0.0497(2) Uani 1 1 d . . .
C1 C 0.3181(3) 0.2436(10) 0.5202(4) 0.061(2) Uani 1 1 d . . .
C2 C 0.3653(3) 0.2699(9) 0.5175(4) 0.062(2) Uani 1 1 d . . .
C3 C 0.3813(4) 0.1795(11) 0.4898(4) 0.068(3) Uani 1 1 d . . .
H3 H 0.3636 0.1006 0.4748 0.082 Uiso 1 1 calc R . .
C4 C 0.4230(4) 0.2074(11) 0.4849(4) 0.072(3) Uani 1 1 d . . .
H4 H 0.4322 0.1524 0.4642 0.087 Uiso 1 1 calc R . .
C5 C 0.4523(3) 0.3189(12) 0.5109(4) 0.067(3) Uani 1 1 d . . .
H5 H 0.4814 0.3356 0.5090 0.081 Uiso 1 1 calc R . .
C6 C 0.4360(3) 0.4022(10) 0.5394(3) 0.058(2) Uani 1 1 d . . .
C7 C 0.3930(3) 0.3835(9) 0.5417(3) 0.056(2) Uani 1 1 d . . .
H7 H 0.3823 0.4461 0.5594 0.068 Uiso 1 1 calc R . .
C8 C 0.6763(3) 0.7517(11) 0.9221(3) 0.060(2) Uani 1 1 d . . .
C9 C 0.6364(3) 0.8406(10) 0.8905(3) 0.0512(19) Uani 1 1 d . . .
C10 C 0.6144(3) 0.7943(11) 0.8436(3) 0.058(2) Uani 1 1 d . . .
H10 H 0.6244 0.7116 0.8330 0.069 Uiso 1 1 calc R . .
C11 C 0.5771(3) 0.8746(13) 0.8133(3) 0.066(3) Uani 1 1 d . . .
C12 C 0.5624(4) 0.9971(16) 0.8301(4) 0.080(3) Uani 1 1 d . . .
H12 H 0.5384 1.0522 0.8095 0.096 Uiso 1 1 calc R . .
C13 C 0.5821(4) 1.0380(12) 0.8756(4) 0.076(3) Uani 1 1 d . . .
H13 H 0.5704 1.1160 0.8869 0.091 Uiso 1 1 calc R . .
C14 C 0.6205(4) 0.9606(12) 0.9056(4) 0.070(3) Uani 1 1 d . . .
H14 H 0.6356 0.9917 0.9365 0.084 Uiso 1 1 calc R . .
C15 C 0.6903(3) 1.3043(9) 0.5449(3) 0.0532(19) Uani 1 1 d . . .
C16 C 0.6504(3) 1.3208(9) 0.5624(3) 0.054(2) Uani 1 1 d . . .
C17 C 0.6333(4) 1.4544(10) 0.5685(4) 0.073(3) Uani 1 1 d . . .
H17 H 0.6468 1.5374 0.5620 0.087 Uiso 1 1 calc R . .
C18 C 0.5974(5) 1.4641(11) 0.5836(5) 0.083(3) Uani 1 1 d . . .
H18 H 0.5870 1.5547 0.5882 0.099 Uiso 1 1 calc R . .
C19 C 0.5750(3) 1.3412(11) 0.5928(4) 0.065(2) Uani 1 1 d . . .
H19 H 0.5498 1.3488 0.6027 0.078 Uiso 1 1 calc R . .
C20 C 0.5927(3) 1.2067(10) 0.5862(3) 0.056(2) Uani 1 1 d . . .
C21 C 0.6297(3) 1.1980(10) 0.5718(3) 0.053(2) Uani 1 1 d . . .
H21 H 0.6412 1.1082 0.5682 0.064 Uiso 1 1 calc R . .
C22 C 0.4495(3) 0.6120(11) 0.5883(3) 0.058(2) Uani 1 1 d . . .
H22A H 0.4362 0.5632 0.6086 0.070 Uiso 1 1 calc R . .
H22B H 0.4253 0.6689 0.5656 0.070 Uiso 1 1 calc R . .
C23 C 0.5744(4) 0.7426(14) 0.7443(3) 0.078(3) Uani 1 1 d . . .
H23A H 0.5701 0.6439 0.7522 0.093 Uiso 1 1 calc R . .
H23B H 0.6075 0.7613 0.7531 0.093 Uiso 1 1 calc R . .
C24 C 0.5352(4) 1.0808(12) 0.6084(4) 0.071(3) Uani 1 1 d . . .
H24A H 0.5073 1.1066 0.5819 0.085 Uiso 1 1 calc R . .
H24B H 0.5397 1.1511 0.6332 0.085 Uiso 1 1 calc R . .
C25 C 0.4891(3) 0.7079(10) 0.6173(3) 0.0522(19) Uani 1 1 d . . .
C26 C 0.5151(3) 0.6720(11) 0.6636(3) 0.058(2) Uani 1 1 d . . .
C27 C 0.5480(3) 0.7720(11) 0.6916(3) 0.057(2) Uani 1 1 d . . .
C28 C 0.5554(3) 0.9000(12) 0.6731(3) 0.061(2) Uani 1 1 d . . .
C29 C 0.5297(3) 0.9348(11) 0.6258(3) 0.058(2) Uani 1 1 d . . .
C30 C 0.4968(3) 0.8370(11) 0.5974(3) 0.055(2) Uani 1 1 d . . .
C31 C 0.5068(5) 0.5306(14) 0.6837(5) 0.089(4) Uani 1 1 d . . .
H31A H 0.4880 0.5464 0.7025 0.133 Uiso 1 1 calc R . .
H31B H 0.5362 0.4898 0.7031 0.133 Uiso 1 1 calc R . .
H31C H 0.4910 0.4657 0.6585 0.133 Uiso 1 1 calc R . .
C32 C 0.5919(4) 1.0057(16) 0.7035(4) 0.090(4) Uani 1 1 d . . .
H32A H 0.6011 1.0690 0.6835 0.135 Uiso 1 1 calc R . .
H32B H 0.6186 0.9537 0.7237 0.135 Uiso 1 1 calc R . .
H32C H 0.5789 1.0610 0.7224 0.135 Uiso 1 1 calc R . .
C33 C 0.4697(4) 0.8712(14) 0.5460(3) 0.074(3) Uani 1 1 d . . .
H33A H 0.4863 0.9421 0.5353 0.111 Uiso 1 1 calc R . .
H33B H 0.4395 0.9077 0.5427 0.111 Uiso 1 1 calc R . .
H33C H 0.4662 0.7855 0.5275 0.111 Uiso 1 1 calc R . .
O1 O 0.3015(2) 0.1217(6) 0.5095(3) 0.085(3) Uani 1 1 d . . .
O2 O 0.3009(2) 0.3437(6) 0.5344(2) 0.0606(16) Uani 1 1 d . . .
O3 O 0.6791(3) 0.6263(7) 0.9131(2) 0.0720(19) Uani 1 1 d . . .
O4 O 0.7063(2) 0.8110(7) 0.9590(2) 0.0610(16) Uani 1 1 d . . .
O5 O 0.7010(2) 1.4132(7) 0.5259(2) 0.0605(15) Uani 1 1 d . . .
O6 O 0.7089(3) 1.1865(7) 0.5508(3) 0.0707(18) Uani 1 1 d . . .
O7 O 0.4674(2) 0.5101(8) 0.5646(2) 0.0639(16) Uani 1 1 d . . .
O8 O 0.5535(2) 0.8415(11) 0.7675(2) 0.089(3) Uani 1 1 d . . .
O9 O 0.5749(3) 1.0795(8) 0.5941(3) 0.074(2) Uani 1 1 d . . .
O10 O 0.2513(4) 0.0784(10) 0.4092(4) 0.111(3) Uani 1 1 d . . .
H10B H 0.2309 0.0420 0.3847 0.166 Uiso 1 1 d R . .
H10A H 0.2458 0.1676 0.4104 0.166 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O1 2.272(6) . ?
Tb1 O2 2.294(6) 7_556 ?
Tb1 O6 2.323(7) 5_666 ?
Tb1 O5 2.354(6) 3_435 ?
Tb1 O4 2.376(6) 2_646 ?
Tb1 O3 2.377(6) 8_455 ?
Tb1 O10 2.452(8) . ?
Tb1 O4 2.713(7) 8_455 ?
Tb1 C8 2.901(10) 8_455 ?
Tb1 Tb1 4.0174(9) 7_546 ?
C1 O2 1.227(12) . ?
C1 O1 1.238(11) . ?
C1 C2 1.504(14) . ?
C2 C7 1.390(12) . ?
C2 C3 1.399(14) . ?
C3 C4 1.371(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.363(13) . ?
C6 O7 1.411(11) . ?
C7 H7 0.9300 . ?
C8 O3 1.208(12) . ?
C8 O4 1.289(11) . ?
C8 C9 1.504(12) . ?
C8 Tb1 2.901(10) 8_556 ?
C9 C10 1.405(12) . ?
C9 C14 1.364(13) . ?
C10 C11 1.399(13) . ?
C10 H10 0.9300 . ?
C11 O8 1.351(11) . ?
C11 C12 1.391(17) . ?
C12 C13 1.349(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.403(14) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O6 1.220(11) . ?
C15 O5 1.268(10) . ?
C15 C16 1.514(13) . ?
C16 C17 1.388(14) . ?
C16 C21 1.388(12) . ?
C17 C18 1.347(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.416(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.408(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(13) . ?
C20 O9 1.362(11) . ?
C21 H21 0.9300 . ?
C22 O7 1.419(11) . ?
C22 C25 1.510(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O8 1.444(14) . ?
C23 C27 1.537(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O9 1.440(13) . ?
C24 C29 1.491(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.384(12) . ?
C25 C30 1.404(13) . ?
C26 C27 1.413(13) . ?
C26 C31 1.512(14) . ?
C27 C28 1.371(14) . ?
C28 C29 1.404(13) . ?
C28 C32 1.527(13) . ?
C29 C30 1.401(12) . ?
C30 C33 1.513(12) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O2 Tb1 2.294(6) 7_556 ?
O3 Tb1 2.377(6) 8_556 ?
O4 Tb1 2.376(6) 2_666 ?
O4 Tb1 2.713(7) 8_556 ?
O5 Tb1 2.354(6) 3_565 ?
O6 Tb1 2.323(7) 5_666 ?
O10 H10B 0.8510 . ?
O10 H10A 0.8507 . ?

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
O1 Tb1 O2 80.8(2) . 7_556 ?
O1 Tb1 O6 93.8(3) . 5_666 ?
O2 Tb1 O6 145.6(2) 7_556 5_666 ?
O1 Tb1 O5 111.9(3) . 3_435 ?
O2 Tb1 O5 77.2(2) 7_556 3_435 ?
O6 Tb1 O5 134.9(2) 5_666 3_435 ?
O1 Tb1 O4 83.1(3) . 2_646 ?
O2 Tb1 O4 139.7(2) 7_556 2_646 ?
O6 Tb1 O4 72.0(2) 5_666 2_646 ?
O5 Tb1 O4 75.0(2) 3_435 2_646 ?
O1 Tb1 O3 149.4(3) . 8_455 ?
O2 Tb1 O3 80.6(2) 7_556 8_455 ?
O6 Tb1 O3 88.0(3) 5_666 8_455 ?
O5 Tb1 O3 87.3(3) 3_435 8_455 ?
O4 Tb1 O3 126.1(2) 2_646 8_455 ?
O1 Tb1 O10 75.8(4) . . ?
O2 Tb1 O10 73.3(3) 7_556 . ?
O6 Tb1 O10 72.5(3) 5_666 . ?
O5 Tb1 O10 147.8(3) 3_435 . ?
O4 Tb1 O10 136.9(3) 2_646 . ?
O3 Tb1 O10 75.7(3) 8_455 . ?
O1 Tb1 O4 157.3(2) . 8_455 ?
O2 Tb1 O4 121.05(19) 7_556 8_455 ?
O6 Tb1 O4 71.7(2) 5_666 8_455 ?
O5 Tb1 O4 71.1(2) 3_435 8_455 ?
O4 Tb1 O4 75.9(2) 2_646 8_455 ?
O3 Tb1 O4 50.2(2) 8_455 8_455 ?
O10 Tb1 O4 114.4(3) . 8_455 ?
O1 Tb1 C8 169.8(3) . 8_455 ?
O2 Tb1 C8 100.0(2) 7_556 8_455 ?
O6 Tb1 C8 79.7(3) 5_666 8_455 ?
O5 Tb1 C8 78.1(3) 3_435 8_455 ?
O4 Tb1 C8 102.2(2) 2_646 8_455 ?
O3 Tb1 C8 23.9(2) 8_455 8_455 ?
O10 Tb1 C8 94.6(3) . 8_455 ?
O4 Tb1 C8 26.3(2) 8_455 8_455 ?
O1 Tb1 Tb1 123.5(2) . 7_546 ?
O2 Tb1 Tb1 143.05(15) 7_556 7_546 ?
O6 Tb1 Tb1 66.73(16) 5_666 7_546 ?
O5 Tb1 Tb1 68.17(16) 3_435 7_546 ?
O4 Tb1 Tb1 40.93(15) 2_646 7_546 ?
O3 Tb1 Tb1 85.21(17) 8_455 7_546 ?
O10 Tb1 Tb1 135.3(2) . 7_546 ?
O4 Tb1 Tb1 35.02(12) 8_455 7_546 ?
C8 Tb1 Tb1 61.29(19) 8_455 7_546 ?
O2 C1 O1 126.8(10) . . ?
O2 C1 C2 116.4(8) . . ?
O1 C1 C2 116.7(9) . . ?
C7 C2 C3 119.6(9) . . ?
C7 C2 C1 120.9(9) . . ?
C3 C2 C1 119.5(9) . . ?
C4 C3 C2 120.0(9) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.6(10) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 117.4(10) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
C7 C6 C5 122.7(9) . . ?
C7 C6 O7 123.4(8) . . ?
C5 C6 O7 114.0(8) . . ?
C6 C7 C2 119.4(9) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
O3 C8 O4 121.6(9) . . ?
O3 C8 C9 119.6(8) . . ?
O4 C8 C9 118.8(9) . . ?
O3 C8 Tb1 52.9(5) . 8_556 ?
O4 C8 Tb1 68.7(5) . 8_556 ?
C9 C8 Tb1 171.9(7) . 8_556 ?
C10 C9 C14 119.5(8) . . ?
C10 C9 C8 117.5(8) . . ?
C14 C9 C8 123.0(8) . . ?
C9 C10 C11 119.0(9) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
O8 C11 C10 124.3(10) . . ?
O8 C11 C12 116.2(9) . . ?
C10 C11 C12 119.5(9) . . ?
C13 C12 C11 121.6(10) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 118.7(10) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C9 C14 C13 121.6(9) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
O6 C15 O5 126.8(8) . . ?
O6 C15 C16 115.9(8) . . ?
O5 C15 C16 117.2(8) . . ?
C17 C16 C21 119.1(9) . . ?
C17 C16 C15 122.1(8) . . ?
C21 C16 C15 118.7(8) . . ?
C16 C17 C18 120.2(9) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 122.2(10) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 116.7(9) . . ?
C18 C19 H19 121.7 . . ?
C20 C19 H19 121.7 . . ?
C21 C20 O9 116.1(8) . . ?
C21 C20 C19 120.7(8) . . ?
O9 C20 C19 123.2(8) . . ?
C20 C21 C16 121.1(9) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
O7 C22 C25 108.2(7) . . ?
O7 C22 H22A 110.1 . . ?
C25 C22 H22A 110.1 . . ?
O7 C22 H22B 110.1 . . ?
C25 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
O8 C23 C27 103.6(9) . . ?
O8 C23 H23A 111.0 . . ?
C27 C23 H23A 111.0 . . ?
O8 C23 H23B 111.0 . . ?
C27 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
O9 C24 C29 108.5(9) . . ?
O9 C24 H24A 110.0 . . ?
C29 C24 H24A 110.0 . . ?
O9 C24 H24B 110.0 . . ?
C29 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C26 C25 C30 121.3(8) . . ?
C26 C25 C22 119.8(8) . . ?
C30 C25 C22 118.8(8) . . ?
C25 C26 C27 118.5(9) . . ?
C25 C26 C31 120.2(9) . . ?
C27 C26 C31 121.2(9) . . ?
C28 C27 C26 120.9(8) . . ?
C28 C27 C23 118.7(9) . . ?
C26 C27 C23 120.2(9) . . ?
C27 C28 C29 120.4(8) . . ?
C27 C28 C32 120.4(9) . . ?
C29 C28 C32 119.3(10) . . ?
C28 C29 C30 119.6(8) . . ?
C28 C29 C24 118.7(9) . . ?
C30 C29 C24 121.5(9) . . ?
C29 C30 C25 119.1(8) . . ?
C29 C30 C33 120.3(9) . . ?
C25 C30 C33 120.6(8) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 O1 Tb1 156.7(7) . . ?
C1 O2 Tb1 152.0(7) . 7_556 ?
C8 O3 Tb1 103.1(6) . 8_556 ?
C8 O4 Tb1 170.9(6) . 2_666 ?
C8 O4 Tb1 85.0(6) . 8_556 ?
Tb1 O4 Tb1 104.1(2) 2_666 8_556 ?
C15 O5 Tb1 135.8(6) . 3_565 ?
C15 O6 Tb1 140.5(6) . 5_666 ?
C6 O7 C22 115.8(7) . . ?
C11 O8 C23 118.7(8) . . ?
C20 O9 C24 119.0(8) . . ?
Tb1 O10 H10B 107.3 . . ?
Tb1 O10 H10A 110.1 . . ?
H10B O10 H10A 109.4 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C7 17.3(14) . . . . ?
O1 C1 C2 C7 -160.1(10) . . . . ?
O2 C1 C2 C3 -162.0(9) . . . . ?
O1 C1 C2 C3 20.6(14) . . . . ?
C7 C2 C3 C4 -3.2(16) . . . . ?
C1 C2 C3 C4 176.2(10) . . . . ?
C2 C3 C4 C5 5.9(17) . . . . ?
C3 C4 C5 C6 -3.2(17) . . . . ?
C4 C5 C6 C7 -2.3(16) . . . . ?
C4 C5 C6 O7 179.4(9) . . . . ?
C5 C6 C7 C2 5.0(15) . . . . ?
O7 C6 C7 C2 -176.9(9) . . . . ?
C3 C2 C7 C6 -2.2(14) . . . . ?
C1 C2 C7 C6 178.5(9) . . . . ?
O3 C8 C9 C10 -23.5(14) . . . . ?
O4 C8 C9 C10 157.9(9) . . . . ?
Tb1 C8 C9 C10 -45(5) 8_556 . . . ?
O3 C8 C9 C14 154.9(11) . . . . ?
O4 C8 C9 C14 -23.6(14) . . . . ?
Tb1 C8 C9 C14 133(4) 8_556 . . . ?
C14 C9 C10 C11 1.4(15) . . . . ?
C8 C9 C10 C11 179.9(9) . . . . ?
C9 C10 C11 O8 179.3(10) . . . . ?
C9 C10 C11 C12 -0.7(16) . . . . ?
O8 C11 C12 C13 177.5(12) . . . . ?
C10 C11 C12 C13 -2.5(19) . . . . ?
C11 C12 C13 C14 5(2) . . . . ?
C10 C9 C14 C13 1.0(17) . . . . ?
C8 C9 C14 C13 -177.5(10) . . . . ?
C12 C13 C14 C9 -4.1(19) . . . . ?
O6 C15 C16 C17 164.4(10) . . . . ?
O5 C15 C16 C17 -15.3(14) . . . . ?
O6 C15 C16 C21 -17.0(13) . . . . ?
O5 C15 C16 C21 163.3(8) . . . . ?
C21 C16 C17 C18 0.5(17) . . . . ?
C15 C16 C17 C18 179.2(11) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C17 C18 C19 C20 1.2(19) . . . . ?
C18 C19 C20 C21 0.2(15) . . . . ?
C18 C19 C20 O9 179.4(11) . . . . ?
O9 C20 C21 C16 179.6(8) . . . . ?
C19 C20 C21 C16 -1.2(14) . . . . ?
C17 C16 C21 C20 0.8(14) . . . . ?
C15 C16 C21 C20 -177.8(8) . . . . ?
O7 C22 C25 C26 -91.0(10) . . . . ?
O7 C22 C25 C30 93.1(10) . . . . ?
C30 C25 C26 C27 3.4(14) . . . . ?
C22 C25 C26 C27 -172.3(9) . . . . ?
C30 C25 C26 C31 -178.5(10) . . . . ?
C22 C25 C26 C31 5.7(14) . . . . ?
C25 C26 C27 C28 -2.0(15) . . . . ?
C31 C26 C27 C28 180.0(10) . . . . ?
C25 C26 C27 C23 174.4(9) . . . . ?
C31 C26 C27 C23 -3.6(15) . . . . ?
O8 C23 C27 C28 69.4(12) . . . . ?
O8 C23 C27 C26 -107.1(11) . . . . ?
C26 C27 C28 C29 0.7(15) . . . . ?
C23 C27 C28 C29 -175.9(9) . . . . ?
C26 C27 C28 C32 -178.7(10) . . . . ?
C23 C27 C28 C32 4.8(15) . . . . ?
C27 C28 C29 C30 -0.7(15) . . . . ?
C32 C28 C29 C30 178.7(10) . . . . ?
C27 C28 C29 C24 173.9(10) . . . . ?
C32 C28 C29 C24 -6.8(15) . . . . ?
O9 C24 C29 C28 85.3(11) . . . . ?
O9 C24 C29 C30 -100.3(11) . . . . ?
C28 C29 C30 C25 2.1(14) . . . . ?
C24 C29 C30 C25 -172.3(9) . . . . ?
C28 C29 C30 C33 -178.5(9) . . . . ?
C24 C29 C30 C33 7.1(15) . . . . ?
C26 C25 C30 C29 -3.5(14) . . . . ?
C22 C25 C30 C29 172.3(9) . . . . ?
C26 C25 C30 C33 177.1(9) . . . . ?
C22 C25 C30 C33 -7.1(13) . . . . ?
O2 C1 O1 Tb1 40(3) . . . . ?
C2 C1 O1 Tb1 -142.8(18) . . . . ?
O2 Tb1 O1 C1 -5(2) 7_556 . . . ?
O6 Tb1 O1 C1 140(2) 5_666 . . . ?
O5 Tb1 O1 C1 -78(2) 3_435 . . . ?
O4 Tb1 O1 C1 -148(2) 2_646 . . . ?
O3 Tb1 O1 C1 48(3) 8_455 . . . ?
O10 Tb1 O1 C1 70(2) . . . . ?
O4 Tb1 O1 C1 -170.7(18) 8_455 . . . ?
C8 Tb1 O1 C1 90(3) 8_455 . . . ?
Tb1 Tb1 O1 C1 -155(2) 7_546 . . . ?
O1 C1 O2 Tb1 -91.0(16) . . . 7_556 ?
C2 C1 O2 Tb1 91.8(14) . . . 7_556 ?
O4 C8 O3 Tb1 2.3(11) . . . 8_556 ?
C9 C8 O3 Tb1 -176.2(7) . . . 8_556 ?
O3 C8 O4 Tb1 176(3) . . . 2_666 ?
C9 C8 O4 Tb1 -6(5) . . . 2_666 ?
Tb1 C8 O4 Tb1 178(100) 8_556 . . 2_666 ?
O3 C8 O4 Tb1 -1.9(10) . . . 8_556 ?
C9 C8 O4 Tb1 176.6(8) . . . 8_556 ?
O6 C15 O5 Tb1 16.5(16) . . . 3_565 ?
C16 C15 O5 Tb1 -163.8(6) . . . 3_565 ?
O5 C15 O6 Tb1 -20.6(18) . . . 5_666 ?
C16 C15 O6 Tb1 159.7(7) . . . 5_666 ?
C7 C6 O7 C22 -7.8(14) . . . . ?
C5 C6 O7 C22 170.5(9) . . . . ?
C25 C22 O7 C6 173.9(8) . . . . ?
C10 C11 O8 C23 -17.2(17) . . . . ?
C12 C11 O8 C23 162.8(11) . . . . ?
C27 C23 O8 C11 -160.6(10) . . . . ?
C21 C20 O9 C24 -178.7(9) . . . . ?
C19 C20 O9 C24 2.2(14) . . . . ?
C29 C24 O9 C20 -166.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.07
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         4.875
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.195


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 0.392 0.859 0.250 1413 308 ' '
2 0.392 0.137 0.750 1413 308 ' '
_platon_squeeze_details          
;
;
