# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_lixl
_database_code_depnum_ccdc_archive 'CCDC 2226312'
loop_
_audit_author_name
_audit_author_address
'Wuping Liao'
;Changchun institute of applied chemistry, CAS
China
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C114 H120 O23 S8 Tb4, C H4 O'
_chemical_formula_sum            'C115 H124 O24 S8 Tb4'
_chemical_formula_weight         2782.29
_chemical_melting_point          ?
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'
S S 0.3331 0.5567 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   12.7641(4)
_cell_length_b                   57.5684(16)
_cell_length_c                   36.0789(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.7850(10)
_cell_angle_gamma                90
_cell_volume                     26418.7(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9006
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      54.996
_cell_measurement_theta_min      2.458
_shelx_estimated_absorpt_T_max   0.380
_shelx_estimated_absorpt_T_min   0.266
_exptl_absorpt_coefficient_mu    12.000
_exptl_absorpt_correction_T_max  0.301
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            58631
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        55.084
_diffrn_reflns_theta_max         55.084
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12690
_reflns_number_total             16159
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1404
_refine_ls_number_reflns         16159
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+237.3101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1254
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O26-C042
 1.4 with sigma of 0.02
 O15-H15
 0.87 with sigma of 0.01
 O6-H6
 0.87 with sigma of 0.01
 O16-H16
 0.87 with sigma of 0.01
 O9-H9
 0.87 with sigma of 0.01
 Tb2-H9
 2.921867 with sigma of 0.02
 C03W-H16
 1.878351 with sigma of 0.02
 Tb4-H15
 2.940298 with sigma of 0.02
 Tb4-H16
 2.867778 with sigma of 0.02
 C5-H9
 1.923761 with sigma of 0.02
 C02U-H6
 1.918698 with sigma of 0.02
 Tb1-H6
 2.896786 with sigma of 0.02
 C02R-H15
 1.877469 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C023 \\sim C02Y \\sim C048 \\sim C04A \\sim C13: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 3.8A
O26 \\sim C042: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
O9 \\sim C5: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
4.a Riding coordinates:
 C5(H5A,H5B,H5C)
4.b Aromatic/amide H refined with riding coordinates:
 C01A(H01A), C01C(H01C), C01K(H01K), C01L(H01L), C01M(H01M), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01S(H01S), C01U(H01U), C01V(H01V), C01Y(H01Y),
 C027(H027), C028(H028), C02B(H02B), C02C(H02C), C02F(H02F), C02Q(H02Q),
 C02T(H02T), C02V(H02V), C032(H032), C033(H033), C034(H034), C038(H038),
 C03C(H03V), C03D(H03W), C03F(H03X), C03G(H03Y), C03J(H03), C03Q(H4), C03R(H5),
 C043(H043)
4.c Idealised Me refined as rotating group:
 C02J(H02A,H02D,H02E), C02R(H02G,H02H,H02I), C02U(H02J,H02K,H02L), C02X(H02M,
 H02N,H02O), C02Z(H02P,H02R,H02S), C031(H03A,H03B,H03C), C035(H03D,H03E,H03F),
 C036(H03G,H03H,H03I), C037(H03J,H03K,H03L), C039(H03M,H03N,H03O), C03A(H03P,
 H03Q,H03R), C03B(H03S,H03T,H03U), C03H(H03Z,H,HA), C03L(H1,HB,HC), C03N(H2,HD,
 HE), C03P(H3,HF,HG), C03U(H7,HH,HI), C03V(H8,HJ,HK), C03W(H10,HL,HM), C03Y(H11,
 HN,HO), C03Z(H12,HP,HQ), C041(H04A,H04B,H04C), C042(H04M,H04N,H04O), C046(H04D,
 H04E,H04F), C1(H1A,H1B,H1C), C048(H04G,H04H,H04I), C04A(H04J,H04K,H04L),
 C13(H13A,H13B,H13C)
4.d Idealised tetrahedral OH refined as rotating group:
 O26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Tb5 Tb 1.000000 0.55825(2) 0.750000 0.03477(16) Uani 1 2 d S T P . .
Tb1 Tb 0.42260(3) 0.25646(2) 0.47056(2) 0.04033(13) Uani 1 1 d D . . . .
Tb4 Tb 0.81290(4) 0.51195(2) 0.73136(2) 0.03885(13) Uani 1 1 d D . . . .
Tb3 Tb 1.000000 0.46584(2) 0.750000 0.04184(17) Uani 1 2 d S T P . .
Tb2 Tb 0.34243(3) 0.25660(2) 0.56440(2) 0.04327(14) Uani 1 1 d D . . . .
S6 S 1.03860(14) 0.58053(3) 0.67924(5) 0.0376(4) Uani 1 1 d . . . . .
S7 S 1.33349(15) 0.51203(3) 0.71136(5) 0.0424(5) Uani 1 1 d . . . . .
S3 S 0.55349(14) 0.21530(3) 0.46097(5) 0.0436(5) Uani 1 1 d . . . . .
S5 S 0.73908(15) 0.51198(3) 0.65283(5) 0.0416(4) Uani 1 1 d . . . . .
S1 S 0.02405(14) 0.19536(3) 0.54884(5) 0.0445(5) Uani 1 1 d . . . . .
S4 S 0.42809(15) 0.21612(3) 0.60387(5) 0.0464(5) Uani 1 1 d . . . . .
S8 S 1.03756(17) 0.44347(3) 0.67902(6) 0.0526(5) Uani 1 1 d . . . . .
S2 S 0.14934(15) 0.19634(3) 0.40562(6) 0.0486(5) Uani 1 1 d . . . . .
O10 O 0.9004(3) 0.54065(7) 0.69904(12) 0.0335(11) Uani 1 1 d . . . . .
O11 O 1.1438(4) 0.54075(7) 0.72319(12) 0.0359(11) Uani 1 1 d . . . . .
O12 O 0.9000(4) 0.48320(7) 0.69929(12) 0.0393(12) Uani 1 1 d . . . . .
O13 O 1.1446(4) 0.48289(8) 0.72354(13) 0.0408(12) Uani 1 1 d . . . . .
O17 O 1.000000 0.51191(11) 0.750000 0.0432(17) Uani 1 2 d S T P . .
O5 O 0.4446(4) 0.23441(8) 0.52594(13) 0.0403(12) Uani 1 1 d . . . . .
O4 O 0.3236(4) 0.22491(8) 0.44346(14) 0.0433(12) Uani 1 1 d . . . . .
O3 O 0.1051(4) 0.21693(8) 0.48047(13) 0.0445(12) Uani 1 1 d . . . . .
O6 O 0.5982(4) 0.26460(9) 0.49667(14) 0.0480(13) Uani 1 1 d D . . . .
H6 H 0.608(3) 0.2622(13) 0.5207(5) 0.072 Uiso 1 1 d D U . . .
O1 O 0.2195(4) 0.22505(8) 0.56276(14) 0.0442(12) Uani 1 1 d . . . . .
O15 O 0.6833(4) 0.48142(9) 0.71881(15) 0.0529(14) Uani 1 1 d D . . . .
H15 H 0.707(2) 0.4671(2) 0.719(2) 0.079 Uiso 1 1 d D U . . .
O23 O 0.8706(4) 0.41329(8) 0.23843(13) 0.0451(13) Uani 1 1 d . . . . .
O7 O 0.5077(5) 0.26627(10) 0.59471(16) 0.0617(15) Uani 1 1 d . . . . .
O2 O 0.250000 0.250000 0.500000 0.0485(18) Uani 1 2 d S . P . .
O16 O 0.6819(4) 0.54243(9) 0.71970(15) 0.0534(14) Uani 1 1 d D . . . .
H16 H 0.704(3) 0.5557(4) 0.730(2) 0.080 Uiso 1 1 d D U . . .
O8 O 0.4882(4) 0.25738(8) 0.41208(15) 0.0526(14) Uani 1 1 d . . . . .
O9 O 0.2843(4) 0.25636(9) 0.62607(15) 0.0570(14) Uani 1 1 d D U . . .
H9 H 0.223(3) 0.2514(15) 0.6303(7) 0.086 Uiso 1 1 d D U . . .
O14 O 0.8766(5) 0.43654(9) 0.73854(15) 0.0642(16) Uani 1 1 d . . . . .
O24 O 0.6987(5) 0.41567(10) 0.24548(18) 0.0724(17) Uani 1 1 d . . . . .
C00X C 0.8867(6) 0.54696(11) 0.66365(19) 0.0355(17) Uani 1 1 d . . . . .
C00Y C 0.0790(5) 0.19462(12) 0.4763(2) 0.0422(19) Uani 1 1 d . . . . .
O20 O 0.6519(5) 0.26187(14) 0.56756(18) 0.090(2) Uani 1 1 d . . . . .
C010 C 0.5544(5) 0.20331(11) 0.5065(2) 0.0367(17) Uani 1 1 d . . . . .
C011 C 0.8822(6) 0.47639(12) 0.6639(2) 0.0430(19) Uani 1 1 d . . . . .
C012 C 0.0407(6) 0.18175(12) 0.5052(2) 0.0428(19) Uani 1 1 d . . . . .
O21 O 0.3937(5) 0.26220(12) 0.35731(19) 0.0793(19) Uani 1 1 d . . . . .
C014 C 1.2856(6) 0.53659(12) 0.68501(19) 0.0399(18) Uani 1 1 d . . . . .
C015 C 0.8090(6) 0.48733(11) 0.6383(2) 0.0408(18) Uani 1 1 d . . . . .
C016 C 0.8147(6) 0.53575(11) 0.6377(2) 0.0392(18) Uani 1 1 d . . . . .
C017 C 0.4969(5) 0.21482(11) 0.5329(2) 0.0375(18) Uani 1 1 d . . . . .
C018 C 1.1905(6) 0.47713(12) 0.6937(2) 0.0425(19) Uani 1 1 d . . . . .
C019 C 0.9457(6) 0.56514(11) 0.64935(18) 0.0361(17) Uani 1 1 d . . . . .
C01A C 1.3405(6) 0.54419(13) 0.6556(2) 0.0446(19) Uani 1 1 d . . . . .
H01A H 1.402747 0.536198 0.650370 0.053 Uiso 1 1 calc R U . . .
C01B C 1.1934(5) 0.54741(11) 0.69452(18) 0.0331(17) Uani 1 1 d . . . . .
C01C C 0.8032(6) 0.54251(13) 0.6009(2) 0.046(2) Uani 1 1 d . . . . .
H01C H 0.753202 0.534593 0.584441 0.055 Uiso 1 1 calc R U . . .
C01D C 0.9396(6) 0.45774(12) 0.6493(2) 0.0425(19) Uani 1 1 d . . . . .
C01E C 1.2824(6) 0.48835(12) 0.6837(2) 0.0430(19) Uani 1 1 d . . . . .
C01F C 0.0910(5) 0.18262(12) 0.4427(2) 0.0420(19) Uani 1 1 d . . . . .
C01G C 0.4990(5) 0.20378(12) 0.5681(2) 0.0407(18) Uani 1 1 d . . . . .
C01H C 0.6037(6) 0.17159(13) 0.5484(2) 0.048(2) Uani 1 1 d . . . . .
C01I C 1.3077(6) 0.56305(14) 0.6336(2) 0.050(2) Uani 1 1 d . . . . .
O18 O 0.7176(7) 0.43796(11) 0.7072(2) 0.104(3) Uani 1 1 d . . . . .
C01K C 0.1495(6) 0.16768(12) 0.5962(2) 0.048(2) Uani 1 1 d . . . . .
H01K H 0.090499 0.157565 0.594247 0.057 Uiso 1 1 calc R U . . .
C01L C 0.5509(6) 0.18269(13) 0.5751(2) 0.051(2) Uani 1 1 d . . . . .
H01L H 0.549862 0.175792 0.598980 0.061 Uiso 1 1 calc R U . . .
C01M C 1.2148(6) 0.57359(13) 0.6421(2) 0.0455(19) Uani 1 1 d . . . . .
H01M H 1.188940 0.586426 0.627478 0.055 Uiso 1 1 calc R U . . .
C01N C 1.1580(5) 0.56598(11) 0.67131(18) 0.0348(17) Uani 1 1 d . . . . .
C01O C 0.8604(7) 0.56012(13) 0.5869(2) 0.047(2) Uani 1 1 d . . . . .
C01P C 0.9330(6) 0.57116(12) 0.6121(2) 0.0432(19) Uani 1 1 d . . . . .
H01P H 0.975313 0.583240 0.603327 0.052 Uiso 1 1 calc R U . . .
C01Q C 0.6065(6) 0.18259(12) 0.5143(2) 0.0443(19) Uani 1 1 d . . . . .
H01Q H 0.645264 0.175716 0.495749 0.053 Uiso 1 1 calc R U . . .
C01R C 0.3215(7) 0.17653(14) 0.6206(2) 0.052(2) Uani 1 1 d . . . . .
H01R H 0.383623 0.172761 0.635703 0.062 Uiso 1 1 calc R U . . .
C01S C 0.0080(6) 0.15876(13) 0.4995(2) 0.052(2) Uani 1 1 d . . . . .
H01S H -0.020172 0.150699 0.519360 0.063 Uiso 1 1 calc R U . . .
C01T C 0.3153(6) 0.19766(12) 0.6015(2) 0.0428(19) Uani 1 1 d . . . . .
C01U C 0.7913(6) 0.47935(13) 0.6019(2) 0.0443(19) Uani 1 1 d . . . . .
H01U H 0.739485 0.487001 0.585887 0.053 Uiso 1 1 calc R U . . .
C01V C 0.9176(6) 0.45044(13) 0.6124(2) 0.049(2) Uani 1 1 d . . . . .
H01V H 0.955370 0.437523 0.603896 0.059 Uiso 1 1 calc R U . . .
C01W C 0.1421(6) 0.18840(12) 0.5771(2) 0.0436(19) Uani 1 1 d . . . . .
C01X C 1.1523(6) 0.45909(13) 0.6695(2) 0.050(2) Uani 1 1 d . . . . .
C01Y C 0.0578(6) 0.15964(13) 0.4385(2) 0.050(2) Uani 1 1 d . . . . .
H01Y H 0.064914 0.152140 0.415420 0.060 Uiso 1 1 calc R U . . .
O22 O 0.9029(6) 0.30567(14) 0.3211(3) 0.122(3) Uani 1 1 d . . . . .
C020 C 0.3550(6) 0.20441(13) 0.4312(2) 0.0411(18) Uani 1 1 d . . . . .
C021 C 0.8447(6) 0.46094(13) 0.5879(2) 0.046(2) Uani 1 1 d . . . . .
C022 C 0.2245(6) 0.20466(12) 0.5800(2) 0.0391(18) Uani 1 1 d . . . . .
C023 C 0.0150(7) 0.14728(13) 0.4663(3) 0.066(2) Uani 1 1 d . U . . .
C024 C 0.6021(7) 0.27040(14) 0.5916(2) 0.052(2) Uani 1 1 d . . . . .
C025 C 0.7929(7) 0.38219(14) 0.2682(2) 0.057(2) Uani 1 1 d . . . . .
C026 C 0.2377(6) 0.16087(14) 0.6178(2) 0.051(2) Uani 1 1 d . . . . .
C027 C 0.3182(7) 0.16702(13) 0.4003(2) 0.057(2) Uani 1 1 d . . . . .
H027 H 0.268219 0.156913 0.387705 0.068 Uiso 1 1 calc R U . . .
C028 C 0.4921(7) 0.17570(14) 0.4232(2) 0.053(2) Uani 1 1 d . . . . .
H028 H 0.564418 0.171695 0.426818 0.064 Uiso 1 1 calc R U . . .
C029 C 0.4588(6) 0.19714(12) 0.4360(2) 0.0431(19) Uani 1 1 d . . . . .
C02A C 0.8219(7) 0.45324(14) 0.5474(2) 0.056(2) Uani 1 1 d . . . . .
C02B C 1.2033(7) 0.45345(16) 0.6378(2) 0.062(2) Uani 1 1 d . . . . .
H02B H 1.175466 0.441239 0.622249 0.075 Uiso 1 1 calc R U . . .
C02C C 1.3290(7) 0.48259(15) 0.6518(2) 0.057(2) Uani 1 1 d . . . . .
H02C H 1.388917 0.491085 0.645642 0.069 Uiso 1 1 calc R U . . .
C02D C 0.4222(7) 0.16010(14) 0.4052(2) 0.057(2) Uani 1 1 d . . . . .
C02E C 0.2844(6) 0.18842(13) 0.4132(2) 0.0452(19) Uani 1 1 d . . . . .
C02F C 0.8672(7) 0.36655(14) 0.2603(2) 0.061(2) Uani 1 1 d . . . . .
H02F H 0.915917 0.370548 0.242787 0.073 Uiso 1 1 calc R U . . .
C02G C 0.6583(7) 0.28584(14) 0.6191(2) 0.056(2) Uani 1 1 d . . . . .
C02H C 0.5632(7) 0.27864(14) 0.3648(2) 0.058(2) Uani 1 1 d . . . . .
C02I C 1.3693(7) 0.57195(16) 0.6013(3) 0.067(3) Uani 1 1 d . . . . .
C02J C 0.9191(8) 0.58570(17) 0.5350(2) 0.078(3) Uani 1 1 d . . . . .
H02A H 0.908837 0.588734 0.508255 0.117 Uiso 1 1 calc R U . . .
H02D H 0.992732 0.581536 0.541728 0.117 Uiso 1 1 calc R U . . .
H02E H 0.901431 0.599672 0.548732 0.117 Uiso 1 1 calc R U . . .
C02K C 0.7873(8) 0.40583(15) 0.2492(2) 0.058(2) Uani 1 1 d . . . . .
C02L C 1.2910(7) 0.46466(17) 0.6283(2) 0.065(2) Uani 1 1 d . . . . .
C02M C 0.8021(8) 0.40145(15) 0.7158(3) 0.071(3) Uani 1 1 d . . . . .
C02N C 0.8488(8) 0.56590(15) 0.5449(2) 0.061(2) Uani 1 1 d . . . . .
C02O C 0.7979(9) 0.42754(17) 0.7210(3) 0.074(3) Uani 1 1 d . . . . .
C02P C 0.6623(8) 0.14847(14) 0.5563(3) 0.065(3) Uani 1 1 d . . . . .
C02Q C 0.7248(8) 0.37665(16) 0.2951(3) 0.075(3) Uani 1 1 d . . . . .
H02Q H 0.673644 0.387603 0.301448 0.090 Uiso 1 1 calc R U . . .
C02R C 0.5777(8) 0.48083(18) 0.7052(3) 0.082(3) Uani 1 1 d D . . . .
H02G H 0.570842 0.472558 0.681363 0.123 Uiso 1 1 calc R U . . .
H02H H 0.551430 0.496736 0.701583 0.123 Uiso 1 1 calc R U . . .
H02I H 0.536642 0.472780 0.723038 0.123 Uiso 1 1 calc R U . . .
C02S C 0.4750(8) 0.26469(14) 0.3794(3) 0.061(2) Uani 1 1 d . . . . .
C02T C 0.8739(8) 0.34497(17) 0.2770(3) 0.075(3) Uani 1 1 d . . . . .
H02T H 0.926049 0.334249 0.270544 0.090 Uiso 1 1 calc R U . . .
C02U C 0.6883(7) 0.27593(16) 0.4845(3) 0.075(3) Uani 1 1 d D . . . .
H02J H 0.710489 0.267995 0.462427 0.113 Uiso 1 1 calc R U . . .
H02K H 0.745439 0.275467 0.504367 0.113 Uiso 1 1 calc R U . . .
H02L H 0.670886 0.292125 0.478289 0.113 Uiso 1 1 calc R U . . .
C02V C 0.6671(7) 0.27534(14) 0.3792(3) 0.062(2) Uani 1 1 d . . . . .
H02V H 0.682321 0.264632 0.398976 0.074 Uiso 1 1 calc R U . . .
C02W C 0.8049(7) 0.33886(15) 0.3031(3) 0.065(2) Uani 1 1 d . . . . .
C02X C 0.6202(8) 0.13604(15) 0.5893(3) 0.078(3) Uani 1 1 d . . . . .
H02M H 0.657272 0.121255 0.593531 0.117 Uiso 1 1 calc R U . . .
H02N H 0.544805 0.133083 0.583955 0.117 Uiso 1 1 calc R U . . .
H02O H 0.631385 0.145796 0.611496 0.117 Uiso 1 1 calc R U . . .
C02Y C -0.0261(9) 0.12266(15) 0.4603(3) 0.079(3) Uani 1 1 d . U . . .
C02Z C 0.8812(9) 0.43106(17) 0.5392(3) 0.096(4) Uani 1 1 d . . . . .
H02P H 0.956953 0.433728 0.544003 0.144 Uiso 1 1 calc R U . . .
H02R H 0.865124 0.426696 0.513124 0.144 Uiso 1 1 calc R U . . .
H02S H 0.859624 0.418519 0.555312 0.144 Uiso 1 1 calc R U . . .
C030 C 0.4556(8) 0.13581(15) 0.3911(3) 0.073(3) Uani 1 1 d . . . . .
C031 C 1.4105(8) 0.59665(19) 0.6131(3) 0.087(3) Uani 1 1 d . . . . .
H03A H 1.446813 0.603516 0.592901 0.131 Uiso 1 1 calc R U . . .
H03B H 1.459459 0.595391 0.635459 0.131 Uiso 1 1 calc R U . . .
H03C H 1.351073 0.606541 0.618447 0.131 Uiso 1 1 calc R U . . .
C032 C 0.7316(8) 0.35513(16) 0.3126(3) 0.076(3) Uani 1 1 d . . . . .
H032 H 0.685797 0.351552 0.331270 0.091 Uiso 1 1 calc R U . . .
C033 C 0.5429(8) 0.29496(16) 0.3364(3) 0.077(3) Uani 1 1 d . . . . .
H033 H 0.472673 0.297544 0.326404 0.093 Uiso 1 1 calc R U . . .
C034 C 0.8602(9) 0.38804(16) 0.7411(3) 0.083(3) Uani 1 1 d . . . . .
H034 H 0.897775 0.395268 0.761803 0.100 Uiso 1 1 calc R U . . .
C035 C 1.2947(8) 0.57432(18) 0.5664(2) 0.079(3) Uani 1 1 d . . . . .
H03D H 1.236131 0.584521 0.571478 0.118 Uiso 1 1 calc R U . . .
H03E H 1.267420 0.558973 0.558835 0.118 Uiso 1 1 calc R U . . .
H03F H 1.332527 0.580988 0.546380 0.118 Uiso 1 1 calc R U . . .
C036 C 0.7343(8) 0.57206(17) 0.5336(2) 0.076(3) Uani 1 1 d . . . . .
H03G H 0.727473 0.577233 0.507626 0.114 Uiso 1 1 calc R U . . .
H03H H 0.711834 0.584555 0.549598 0.114 Uiso 1 1 calc R U . . .
H03I H 0.690025 0.558354 0.536282 0.114 Uiso 1 1 calc R U . . .
C037 C 0.8803(9) 0.54430(17) 0.5233(2) 0.082(3) Uani 1 1 d . . . . .
H03J H 0.831427 0.531588 0.527289 0.123 Uiso 1 1 calc R U . . .
H03K H 0.951831 0.539607 0.532222 0.123 Uiso 1 1 calc R U . . .
H03L H 0.877768 0.547960 0.496749 0.123 Uiso 1 1 calc R U . . .
C038 C 0.7471(9) 0.39112(17) 0.6854(3) 0.091(3) Uani 1 1 d . . . . .
H038 H 0.705075 0.400289 0.668029 0.109 Uiso 1 1 calc R U . . .
C039 C 0.5700(8) 0.13148(17) 0.4003(3) 0.092(3) Uani 1 1 d . . . . .
H03M H 0.589063 0.116405 0.390225 0.138 Uiso 1 1 calc R U . . .
H03N H 0.585374 0.131425 0.427419 0.138 Uiso 1 1 calc R U . . .
H03O H 0.610860 0.143769 0.389456 0.138 Uiso 1 1 calc R U . . .
C03A C 0.7044(8) 0.4488(2) 0.5399(3) 0.092(3) Uani 1 1 d . . . . .
H03P H 0.682135 0.437144 0.557466 0.137 Uiso 1 1 calc R U . . .
H03Q H 0.689686 0.442991 0.514407 0.137 Uiso 1 1 calc R U . . .
H03R H 0.665682 0.463247 0.542873 0.137 Uiso 1 1 calc R U . . .
C03B C 0.1602(9) 0.13708(19) 0.6665(3) 0.101(4) Uani 1 1 d . . . . .
H03S H 0.175047 0.149558 0.684679 0.151 Uiso 1 1 calc R U . . .
H03T H 0.162369 0.122073 0.679393 0.151 Uiso 1 1 calc R U . . .
H03U H 0.090217 0.139409 0.653700 0.151 Uiso 1 1 calc R U . . .
C03C C 0.6247(9) 0.30750(17) 0.3226(3) 0.085(3) Uani 1 1 d . . . . .
H03V H 0.609876 0.318733 0.303636 0.101 Uiso 1 1 calc R U . . .
C03D C 0.7469(8) 0.28736(16) 0.3652(3) 0.072(3) Uani 1 1 d . . . . .
H03W H 0.817167 0.284624 0.374992 0.086 Uiso 1 1 calc R U . . .
C03E C 0.8176(9) 0.31570(17) 0.3206(3) 0.081(3) Uani 1 1 d . . . . .
C03F C 0.6116(8) 0.2980(2) 0.6444(4) 0.111(4) Uani 1 1 d . . . . .
H03X H 0.538314 0.296076 0.646260 0.133 Uiso 1 1 calc R U . . .
C03G C 0.7538(10) 0.36709(17) 0.6805(3) 0.105(4) Uani 1 1 d . . . . .
H03Y H 0.717725 0.359861 0.659477 0.126 Uiso 1 1 calc R U . . .
C03H C 0.7788(8) 0.15336(18) 0.5637(4) 0.097(4) Uani 1 1 d . . . . .
H03Z H 0.790997 0.162419 0.586654 0.146 Uiso 1 1 calc R U . . .
H H 0.803394 0.162184 0.542881 0.146 Uiso 1 1 calc R U . . .
HA H 0.817258 0.138647 0.566380 0.146 Uiso 1 1 calc R U . . .
C03I C 0.7276(8) 0.30360(16) 0.3367(3) 0.073(3) Uani 1 1 d . . . . .
C03J C 0.6700(10) 0.3145(2) 0.6695(4) 0.122(5) Uani 1 1 d . . . . .
H03 H 0.635145 0.324098 0.685932 0.147 Uiso 1 1 calc R U . . .
O19 O 0.9230(9) 0.31986(17) 0.7135(4) 0.196(6) Uani 1 1 d . . . . .
C03L C 0.3504(8) 0.13218(17) 0.6577(3) 0.089(3) Uani 1 1 d . . . . .
H1 H 0.402319 0.131658 0.639211 0.133 Uiso 1 1 calc R U . . .
HB H 0.348815 0.117150 0.670433 0.133 Uiso 1 1 calc R U . . .
HC H 0.369693 0.144390 0.675964 0.133 Uiso 1 1 calc R U . . .
C03M C 0.2419(8) 0.13738(16) 0.6384(3) 0.071(3) Uani 1 1 d . . . . .
C03N C 0.8560(10) 0.47217(19) 0.5221(3) 0.099(4) Uani 1 1 d . . . . .
H2 H 0.815876 0.486348 0.525966 0.149 Uiso 1 1 calc R U . . .
HD H 0.843032 0.467176 0.496108 0.149 Uiso 1 1 calc R U . . .
HE H 0.931139 0.475256 0.527628 0.149 Uiso 1 1 calc R U . . .
C03O C 1.3472(9) 0.4592(2) 0.5927(3) 0.096(4) Uani 1 1 d . . . . .
C03P C 0.2156(9) 0.11775(17) 0.6093(3) 0.096(4) Uani 1 1 d . . . . .
H3 H 0.145186 0.120322 0.596940 0.144 Uiso 1 1 calc R U . . .
HF H 0.217720 0.102653 0.621856 0.144 Uiso 1 1 calc R U . . .
HG H 0.267363 0.117935 0.590663 0.144 Uiso 1 1 calc R U . . .
C03Q C 0.8656(10) 0.36398(17) 0.7371(3) 0.102(4) Uani 1 1 d . . . . .
H4 H 0.904730 0.354816 0.755324 0.122 Uiso 1 1 calc R U . . .
C03R C 0.7682(9) 0.2876(2) 0.6197(3) 0.098(4) Uani 1 1 d . . . . .
H5 H 0.803183 0.278737 0.602173 0.118 Uiso 1 1 calc R U . . .
C03S C 0.7728(10) 0.31523(17) 0.6682(4) 0.103(4) Uani 1 1 d . . . . .
C03T C 0.8137(10) 0.35381(17) 0.7067(4) 0.105(4) Uani 1 1 d . . . . .
C03U C 0.6370(10) 0.13208(16) 0.5226(3) 0.101(4) Uani 1 1 d . . . . .
H7 H 0.664481 0.116524 0.528650 0.151 Uiso 1 1 calc R U . . .
HH H 0.669832 0.138119 0.500940 0.151 Uiso 1 1 calc R U . . .
HI H 0.560667 0.131243 0.516847 0.151 Uiso 1 1 calc R U . . .
C03V C 1.4594(11) 0.5566(2) 0.5944(4) 0.145(7) Uani 1 1 d . . . . .
H8 H 1.492753 0.562248 0.572566 0.218 Uiso 1 1 calc R U . . .
HJ H 1.434019 0.540720 0.589776 0.218 Uiso 1 1 calc R U . . .
HK H 1.510731 0.556774 0.616121 0.218 Uiso 1 1 calc R U . . .
C03W C 0.5826(9) 0.5458(2) 0.7024(3) 0.101(4) Uani 1 1 d D . . . .
H10 H 0.584548 0.543810 0.675463 0.152 Uiso 1 1 calc R U . . .
HL H 0.558598 0.561557 0.707589 0.152 Uiso 1 1 calc R U . . .
HM H 0.533996 0.534468 0.711755 0.152 Uiso 1 1 calc R U . . .
C03Y C 0.4325(10) 0.1353(2) 0.3490(3) 0.125(5) Uani 1 1 d . . . . .
H11 H 0.471094 0.147905 0.337866 0.187 Uiso 1 1 calc R U . . .
HN H 0.356903 0.137430 0.342708 0.187 Uiso 1 1 calc R U . . .
HO H 0.454642 0.120372 0.339324 0.187 Uiso 1 1 calc R U . . .
C03Z C 0.3935(9) 0.11702(16) 0.4090(4) 0.117(5) Uani 1 1 d . . . . .
H12 H 0.414414 0.101766 0.400029 0.175 Uiso 1 1 calc R U . . .
HP H 0.318204 0.119390 0.402306 0.175 Uiso 1 1 calc R U . . .
HQ H 0.407606 0.117745 0.436044 0.175 Uiso 1 1 calc R U . . .
O26 O 0.8689(11) 0.4747(3) 0.4126(5) 0.211(5) Uani 1 1 d D U . . .
H26 H 0.903671 0.462611 0.418019 0.316 Uiso 1 1 calc R U . . .
C041 C 1.2971(10) 0.4377(3) 0.5736(3) 0.132(5) Uani 1 1 d . . . . .
H04A H 1.298358 0.424846 0.591418 0.199 Uiso 1 1 calc R U . . .
H04B H 1.336711 0.433331 0.552533 0.199 Uiso 1 1 calc R U . . .
H04C H 1.224218 0.441180 0.564633 0.199 Uiso 1 1 calc R U . . .
C042 C 0.9315(12) 0.4906(3) 0.3968(5) 0.159(6) Uani 1 1 d D U . . .
H04M H 0.894633 0.496656 0.373936 0.239 Uiso 1 1 calc R U . . .
H04N H 0.996928 0.483024 0.390876 0.239 Uiso 1 1 calc R U . . .
H04O H 0.947898 0.503361 0.414243 0.239 Uiso 1 1 calc R U . . .
C043 C 0.8283(11) 0.3015(2) 0.6447(4) 0.106(4) Uani 1 1 d . . . . .
H043 H 0.902889 0.301738 0.645653 0.127 Uiso 1 1 calc R U . . .
C044 C 0.8357(15) 0.3289(2) 0.6988(5) 0.181(9) Uani 1 1 d . . . . .
C046 C 1.3295(19) 0.4787(3) 0.5669(4) 0.221(12) Uani 1 1 d . . . . .
H04D H 1.255423 0.483341 0.565750 0.331 Uiso 1 1 calc R U . . .
H04E H 1.347525 0.474063 0.542124 0.331 Uiso 1 1 calc R U . . .
H04F H 1.373784 0.491855 0.575699 0.331 Uiso 1 1 calc R U . . .
C1 C 1.4595(10) 0.4540(3) 0.6025(4) 0.161(7) Uani 1 1 d . . . . .
H1A H 1.495188 0.468014 0.612440 0.242 Uiso 1 1 calc R U . . .
H1B H 1.491986 0.448859 0.580219 0.242 Uiso 1 1 calc R U . . .
H1C H 1.465644 0.441687 0.621278 0.242 Uiso 1 1 calc R U . . .
C048 C -0.0084(12) 0.10793(19) 0.4925(4) 0.137(4) Uani 1 1 d . U . . .
H04G H -0.036661 0.115433 0.513891 0.205 Uiso 1 1 calc R U . . .
H04H H 0.067205 0.105345 0.497785 0.205 Uiso 1 1 calc R U . . .
H04I H -0.043813 0.093002 0.487599 0.205 Uiso 1 1 calc R U . . .
C04A C -0.1452(12) 0.1243(2) 0.4528(5) 0.152(4) Uani 1 1 d . U . . .
H04J H -0.172547 0.109633 0.442145 0.229 Uiso 1 1 calc R U . . .
H04K H -0.162814 0.136975 0.435203 0.229 Uiso 1 1 calc R U . . .
H04L H -0.176764 0.127379 0.476129 0.229 Uiso 1 1 calc R U . . .
C13 C -0.0106(13) 0.1131(2) 0.4242(4) 0.151(4) Uani 1 1 d . U . . .
H13A H 0.064482 0.110162 0.422397 0.227 Uiso 1 1 calc R U . . .
H13B H -0.036117 0.124119 0.404811 0.227 Uiso 1 1 calc R U . . .
H13C H -0.049531 0.098459 0.420808 0.227 Uiso 1 1 calc R U . . .
C5 C 0.3399(15) 0.2603(4) 0.6655(5) 0.213(7) Uani 1 1 d D U . . .
H5A H 0.416124 0.260389 0.663900 0.319 Uiso 1 1 d R U . . .
H5B H 0.317854 0.275159 0.675560 0.319 Uiso 1 1 d R U . . .
H5C H 0.321204 0.247659 0.681950 0.319 Uiso 1 1 d R U . . .


_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
Tb5 Tb4 3.6046(6) 2_756 ?
Tb5 Tb4 3.6045(6) . ?
Tb5 S6 2.9353(17) . ?
Tb5 S6 2.9355(17) 2_756 ?
Tb5 O10 2.373(4) 2_756 ?
Tb5 O10 2.374(4) . ?
Tb5 O11 2.370(4) 2_756 ?
Tb5 O11 2.370(4) . ?
Tb5 O17 2.667(6) . ?
Tb5 O23 2.340(5) 6_566 ?
Tb5 O23 2.340(5) 5_766 ?
Tb1 Tb2 3.6176(7) . ?
Tb1 Tb2 3.5900(6) 7_556 ?
Tb1 S3 2.9363(19) . ?
Tb1 S1 2.9544(18) 7_556 ?
Tb1 O5 2.364(5) . ?
Tb1 O4 2.376(5) . ?
Tb1 O3 2.387(5) 7_556 ?
Tb1 O6 2.403(5) . ?
Tb1 O1 2.346(5) 7_556 ?
Tb1 O2 2.5515(4) . ?
Tb1 O8 2.335(5) . ?
Tb4 Tb3 3.5965(6) . ?
Tb4 S7 2.8994(19) 2_756 ?
Tb4 S5 2.9101(19) . ?
Tb4 O10 2.357(4) . ?
Tb4 O11 2.365(4) 2_756 ?
Tb4 O12 2.351(4) . ?
Tb4 O13 2.365(5) 2_756 ?
Tb4 O17 2.4265(5) . ?
Tb4 O15 2.430(5) . ?
Tb4 O16 2.435(5) . ?
Tb3 S8 2.941(2) . ?
Tb3 S8 2.941(2) 2_756 ?
Tb3 O12 2.364(4) . ?
Tb3 O12 2.364(5) 2_756 ?
Tb3 O13 2.361(5) 2_756 ?
Tb3 O13 2.362(5) . ?
Tb3 O17 2.653(6) . ?
Tb3 O14 2.321(6) . ?
Tb3 O14 2.321(6) 2_756 ?
Tb2 S4 2.897(2) . ?
Tb2 S2 2.9161(19) 7_556 ?
Tb2 O5 2.358(5) . ?
Tb2 O4 2.368(5) 7_556 ?
Tb2 O3 2.361(5) 7_556 ?
Tb2 O1 2.397(5) . ?
Tb2 O7 2.360(6) . ?
Tb2 O2 2.5450(5) . ?
Tb2 O9 2.404(5) . ?
S6 C019 1.772(7) . ?
S6 C01N 1.783(7) . ?
S7 C014 1.783(7) . ?
S7 C01E 1.781(7) . ?
S3 C010 1.781(7) . ?
S3 C029 1.784(7) . ?
S5 C015 1.779(7) . ?
S5 C016 1.787(7) . ?
S1 C012 1.789(8) . ?
S1 C01W 1.792(7) . ?
S4 C01G 1.785(7) . ?
S4 C01T 1.785(7) . ?
S8 C01D 1.779(8) . ?
S8 C01X 1.776(9) . ?
S2 C01F 1.770(7) . ?
S2 C02E 1.782(8) . ?
O10 C00X 1.325(8) . ?
O11 C01B 1.314(8) . ?
O12 C011 1.338(8) . ?
O13 C018 1.310(8) . ?
O5 C017 1.324(8) . ?
O4 C020 1.333(8) . ?
O3 C00Y 1.332(8) . ?
O6 H6 0.877(9) . ?
O6 C02U 1.423(9) . ?
O1 C022 1.327(8) . ?
O15 H15 0.878(10) . ?
O15 C02R 1.396(10) . ?
O23 C02K 1.239(10) . ?
O7 C024 1.242(9) . ?
O16 H16 0.877(10) . ?
O16 C03W 1.380(11) . ?
O8 C02S 1.249(10) . ?
O9 H9 0.862(10) . ?
O9 C5 1.553(18) . ?
O14 C02O 1.254(11) . ?
O24 C02K 1.262(10) . ?
C00X C016 1.413(10) . ?
C00X C019 1.412(10) . ?
C00Y C012 1.400(10) . ?
C00Y C01F 1.414(10) . ?
O20 C024 1.221(10) . ?
C010 C017 1.413(10) . ?
C010 C01Q 1.383(10) . ?
C011 C015 1.407(10) . ?
C011 C01D 1.425(10) . ?
C012 C01S 1.398(10) . ?
O21 C02S 1.263(11) . ?
C014 C01A 1.391(10) . ?
C014 C01B 1.400(10) . ?
C015 C01U 1.389(10) . ?
C016 C01C 1.380(10) . ?
C017 C01G 1.420(10) . ?
C018 C01E 1.413(11) . ?
C018 C01X 1.417(10) . ?
C019 C01P 1.385(10) . ?
C01A H01A 0.9500 . ?
C01A C01I 1.389(10) . ?
C01B C01N 1.409(9) . ?
C01C H01C 0.9500 . ?
C01C C01O 1.370(11) . ?
C01D C01V 1.402(10) . ?
C01E C02C 1.378(11) . ?
C01F C01Y 1.393(10) . ?
C01G C01L 1.396(10) . ?
C01H C01L 1.378(11) . ?
C01H C01Q 1.387(10) . ?
C01H C02P 1.541(11) . ?
C01I C01M 1.388(10) . ?
C01I C02I 1.545(11) . ?
O18 C02O 1.255(12) . ?
C01K H01K 0.9500 . ?
C01K C01W 1.376(10) . ?
C01K C026 1.372(11) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01N 1.401(9) . ?
C01O C01P 1.396(11) . ?
C01O C02N 1.545(11) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C01T 1.397(10) . ?
C01R C026 1.396(11) . ?
C01S H01S 0.9500 . ?
C01S C023 1.378(11) . ?
C01T C022 1.399(10) . ?
C01U H01U 0.9500 . ?
C01U C021 1.380(10) . ?
C01V H01V 0.9500 . ?
C01V C021 1.369(11) . ?
C01W C022 1.406(10) . ?
C01X C02B 1.401(11) . ?
C01Y H01Y 0.9500 . ?
C01Y C023 1.377(11) . ?
O22 C03E 1.231(11) . ?
C020 C029 1.387(10) . ?
C020 C02E 1.409(10) . ?
C021 C02A 1.530(10) . ?
C023 C02Y 1.521(11) . ?
C024 C02G 1.473(11) . ?
C025 C02F 1.356(12) . ?
C025 C02K 1.522(12) . ?
C025 C02Q 1.392(12) . ?
C026 C03M 1.542(11) . ?
C027 H027 0.9500 . ?
C027 C02D 1.383(11) . ?
C027 C02E 1.399(11) . ?
C028 H028 0.9500 . ?
C028 C029 1.397(10) . ?
C028 C02D 1.388(11) . ?
C02A C02Z 1.526(12) . ?
C02A C03A 1.524(13) . ?
C02A C03N 1.510(12) . ?
C02B H02B 0.9500 . ?
C02B C02L 1.361(12) . ?
C02C H02C 0.9500 . ?
C02C C02L 1.397(12) . ?
C02D C030 1.558(12) . ?
C02F H02F 0.9500 . ?
C02F C02T 1.380(12) . ?
C02G C03F 1.331(13) . ?
C02G C03R 1.405(13) . ?
C02H C02S 1.515(12) . ?
C02H C02V 1.397(12) . ?
C02H C033 1.397(12) . ?
C02I C031 1.563(14) . ?
C02I C035 1.521(13) . ?
C02I C03V 1.488(13) . ?
C02J H02A 0.9800 . ?
C02J H02D 0.9800 . ?
C02J H02E 0.9800 . ?
C02J C02N 1.512(12) . ?
C02L C03O 1.555(13) . ?
C02M C02O 1.515(13) . ?
C02M C034 1.366(13) . ?
C02M C038 1.386(13) . ?
C02N C036 1.526(12) . ?
C02N C037 1.538(12) . ?
C02P C02X 1.525(12) . ?
C02P C03H 1.515(13) . ?
C02P C03U 1.551(13) . ?
C02Q H02Q 0.9500 . ?
C02Q C032 1.391(12) . ?
C02R H02G 0.9800 . ?
C02R H02H 0.9800 . ?
C02R H02I 0.9800 . ?
C02T H02T 0.9500 . ?
C02T C02W 1.388(12) . ?
C02U H02J 0.9800 . ?
C02U H02K 0.9800 . ?
C02U H02L 0.9800 . ?
C02V H02V 0.9500 . ?
C02V C03D 1.363(11) . ?
C02W C032 1.388(13) . ?
C02W C03E 1.478(12) . ?
C02X H02M 0.9800 . ?
C02X H02N 0.9800 . ?
C02X H02O 0.9800 . ?
C02Y C048 1.439(15) . ?
C02Y C04A 1.524(17) . ?
C02Y C13 1.444(16) . ?
C02Z H02P 0.9800 . ?
C02Z H02R 0.9800 . ?
C02Z H02S 0.9800 . ?
C030 C039 1.492(13) . ?
C030 C03Y 1.524(15) . ?
C030 C03Z 1.516(14) . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C033 C03C 1.394(13) . ?
C034 H034 0.9500 . ?
C034 C03Q 1.395(13) . ?
C035 H03D 0.9800 . ?
C035 H03E 0.9800 . ?
C035 H03F 0.9800 . ?
C036 H03G 0.9800 . ?
C036 H03H 0.9800 . ?
C036 H03I 0.9800 . ?
C037 H03J 0.9800 . ?
C037 H03K 0.9800 . ?
C037 H03L 0.9800 . ?
C038 H038 0.9500 . ?
C038 C03G 1.398(13) . ?
C039 H03M 0.9800 . ?
C039 H03N 0.9800 . ?
C039 H03O 0.9800 . ?
C03A H03P 0.9800 . ?
C03A H03Q 0.9800 . ?
C03A H03R 0.9800 . ?
C03B H03S 0.9800 . ?
C03B H03T 0.9800 . ?
C03B H03U 0.9800 . ?
C03B C03M 1.515(13) . ?
C03C H03V 0.9500 . ?
C03C C03I 1.386(13) . ?
C03D H03W 0.9500 . ?
C03D C03I 1.396(12) . ?
C03E C03I 1.502(13) . ?
C03F H03X 0.9500 . ?
C03F C03J 1.468(15) . ?
C03G H03Y 0.9500 . ?
C03G C03T 1.392(14) . ?
C03H H03Z 0.9800 . ?
C03H H 0.9800 . ?
C03H HA 0.9800 . ?
C03J H03 0.9500 . ?
C03J C03S 1.318(15) . ?
O19 C044 1.302(16) . ?
C03L H1 0.9800 . ?
C03L HB 0.9800 . ?
C03L HC 0.9800 . ?
C03L C03M 1.527(13) . ?
C03M C03P 1.561(14) . ?
C03N H2 0.9800 . ?
C03N HD 0.9800 . ?
C03N HE 0.9800 . ?
C03O C041 1.530(16) . ?
C03O C046 1.463(19) . ?
C03O C1 1.477(17) . ?
C03P H3 0.9800 . ?
C03P HF 0.9800 . ?
C03P HG 0.9800 . ?
C03Q H4 0.9500 . ?
C03Q C03T 1.368(14) . ?
C03R H5 0.9500 . ?
C03R C043 1.390(14) . ?
C03S C043 1.395(16) . ?
C03S C044 1.529(16) . ?
C03T C044 1.491(16) . ?
C03U H7 0.9800 . ?
C03U HH 0.9800 . ?
C03U HI 0.9800 . ?
C03V H8 0.9800 . ?
C03V HJ 0.9800 . ?
C03V HK 0.9800 . ?
C03W H10 0.9800 . ?
C03W HL 0.9800 . ?
C03W HM 0.9800 . ?
C03Y H11 0.9800 . ?
C03Y HN 0.9800 . ?
C03Y HO 0.9800 . ?
C03Z H12 0.9800 . ?
C03Z HP 0.9800 . ?
C03Z HQ 0.9800 . ?
O26 H26 0.8400 . ?
O26 C042 1.369(13) . ?
C041 H04A 0.9800 . ?
C041 H04B 0.9800 . ?
C041 H04C 0.9800 . ?
C042 H04M 0.9800 . ?
C042 H04N 0.9800 . ?
C042 H04O 0.9800 . ?
C043 H043 0.9500 . ?
C046 H04D 0.9800 . ?
C046 H04E 0.9800 . ?
C046 H04F 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C048 H04G 0.9800 . ?
C048 H04H 0.9800 . ?
C048 H04I 0.9800 . ?
C04A H04J 0.9800 . ?
C04A H04K 0.9800 . ?
C04A H04L 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 H5A 0.9801 . ?
C5 H5B 0.9797 . ?
C5 H5C 0.9799 . ?

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
Tb4 Tb5 Tb4 84.627(18) . 2_756 ?
S6 Tb5 Tb4 108.52(4) 2_756 2_756 ?
S6 Tb5 Tb4 109.20(3) 2_756 . ?
S6 Tb5 Tb4 109.20(3) . 2_756 ?
S6 Tb5 Tb4 108.52(4) . . ?
S6 Tb5 S6 128.17(7) . 2_756 ?
O10 Tb5 Tb4 40.18(10) . . ?
O10 Tb5 Tb4 40.18(10) 2_756 2_756 ?
O10 Tb5 Tb4 97.62(10) 2_756 . ?
O10 Tb5 Tb4 97.62(10) . 2_756 ?
O10 Tb5 S6 68.34(11) 2_756 2_756 ?
O10 Tb5 S6 68.33(11) . . ?
O10 Tb5 S6 137.93(11) 2_756 . ?
O10 Tb5 S6 137.94(11) . 2_756 ?
O10 Tb5 O10 129.5(2) 2_756 . ?
O10 Tb5 O17 64.73(10) . . ?
O10 Tb5 O17 64.72(10) 2_756 . ?
O11 Tb5 Tb4 97.65(11) 2_756 2_756 ?
O11 Tb5 Tb4 97.65(11) . . ?
O11 Tb5 Tb4 40.36(10) . 2_756 ?
O11 Tb5 Tb4 40.36(10) 2_756 . ?
O11 Tb5 S6 68.84(11) . . ?
O11 Tb5 S6 137.12(11) 2_756 . ?
O11 Tb5 S6 137.12(11) . 2_756 ?
O11 Tb5 S6 68.84(11) 2_756 2_756 ?
O11 Tb5 O10 83.42(15) . . ?
O11 Tb5 O10 75.61(15) . 2_756 ?
O11 Tb5 O10 83.42(15) 2_756 2_756 ?
O11 Tb5 O10 75.61(15) 2_756 . ?
O11 Tb5 O11 129.7(2) . 2_756 ?
O11 Tb5 O17 64.84(11) . . ?
O11 Tb5 O17 64.83(10) 2_756 . ?
O17 Tb5 Tb4 42.313(9) . 2_756 ?
O17 Tb5 Tb4 42.314(9) . . ?
O17 Tb5 S6 115.92(3) . 2_756 ?
O17 Tb5 S6 115.92(3) . . ?
O23 Tb5 Tb4 92.15(12) 5_766 2_756 ?
O23 Tb5 Tb4 176.58(13) 5_766 . ?
O23 Tb5 Tb4 92.15(13) 6_566 . ?
O23 Tb5 Tb4 176.58(13) 6_566 2_756 ?
O23 Tb5 S6 71.45(12) 5_766 . ?
O23 Tb5 S6 71.45(12) 6_566 2_756 ?
O23 Tb5 S6 72.90(12) 5_766 2_756 ?
O23 Tb5 S6 72.90(12) 6_566 . ?
O23 Tb5 O10 80.57(16) 5_766 2_756 ?
O23 Tb5 O10 139.63(15) 5_766 . ?
O23 Tb5 O10 80.57(16) 6_566 . ?
O23 Tb5 O10 139.63(15) 6_566 2_756 ?
O23 Tb5 O11 79.12(16) 5_766 . ?
O23 Tb5 O11 79.12(16) 6_566 2_756 ?
O23 Tb5 O11 141.67(15) 6_566 . ?
O23 Tb5 O11 141.67(15) 5_766 2_756 ?
O23 Tb5 O17 134.46(12) 5_766 . ?
O23 Tb5 O17 134.46(13) 6_566 . ?
O23 Tb5 O23 91.1(2) 5_766 6_566 ?
Tb2 Tb1 Tb2 89.854(14) 7_556 . ?
S3 Tb1 Tb2 108.56(4) . 7_556 ?
S3 Tb1 Tb2 108.68(4) . . ?
S3 Tb1 S1 125.81(5) . 7_556 ?
S1 Tb1 Tb2 110.02(4) 7_556 7_556 ?
S1 Tb1 Tb2 107.97(4) 7_556 . ?
O5 Tb1 Tb2 103.10(11) . 7_556 ?
O5 Tb1 Tb2 39.93(11) . . ?
O5 Tb1 S3 68.76(12) . . ?
O5 Tb1 S1 133.71(12) . 7_556 ?
O5 Tb1 O4 87.65(16) . . ?
O5 Tb1 O3 74.55(16) . 7_556 ?
O5 Tb1 O6 74.47(16) . . ?
O5 Tb1 O2 67.41(11) . . ?
O4 Tb1 Tb2 101.81(12) . . ?
O4 Tb1 Tb2 40.73(11) . 7_556 ?
O4 Tb1 S3 67.84(12) . . ?
O4 Tb1 S1 138.19(12) . 7_556 ?
O4 Tb1 O3 133.53(16) . 7_556 ?
O4 Tb1 O6 139.18(17) . . ?
O4 Tb1 O2 67.16(11) . . ?
O3 Tb1 Tb2 40.10(11) 7_556 . ?
O3 Tb1 Tb2 101.59(11) 7_556 7_556 ?
O3 Tb1 S3 136.56(12) 7_556 . ?
O3 Tb1 S1 67.92(11) 7_556 7_556 ?
O3 Tb1 O6 77.05(17) 7_556 . ?
O3 Tb1 O2 66.37(11) 7_556 . ?
O6 Tb1 Tb2 177.43(12) . 7_556 ?
O6 Tb1 Tb2 87.72(12) . . ?
O6 Tb1 S3 71.48(13) . . ?
O6 Tb1 S1 71.58(12) . 7_556 ?
O6 Tb1 O2 132.42(12) . . ?
O1 Tb1 Tb2 41.35(11) 7_556 7_556 ?
O1 Tb1 Tb2 102.22(12) 7_556 . ?
O1 Tb1 S3 136.78(12) 7_556 . ?
O1 Tb1 S1 68.67(12) 7_556 7_556 ?
O1 Tb1 O5 135.15(16) 7_556 . ?
O1 Tb1 O4 76.93(16) 7_556 . ?
O1 Tb1 O3 86.11(16) 7_556 7_556 ?
O1 Tb1 O6 140.19(16) 7_556 . ?
O1 Tb1 O2 67.79(12) 7_556 . ?
O2 Tb1 Tb2 44.709(10) . . ?
O2 Tb1 Tb2 45.146(10) . 7_556 ?
O2 Tb1 S3 116.81(4) . . ?
O2 Tb1 S1 117.36(4) . 7_556 ?
O8 Tb1 Tb2 175.21(14) . . ?
O8 Tb1 Tb2 94.91(14) . 7_556 ?
O8 Tb1 S3 70.20(13) . . ?
O8 Tb1 S1 69.97(13) . 7_556 ?
O8 Tb1 O5 138.57(17) . . ?
O8 Tb1 O4 82.17(17) . . ?
O8 Tb1 O3 137.80(16) . 7_556 ?
O8 Tb1 O6 87.52(18) . . ?
O8 Tb1 O1 81.18(18) . 7_556 ?
O8 Tb1 O2 140.06(14) . . ?
Tb3 Tb4 Tb5 95.256(14) . . ?
S7 Tb4 Tb5 108.79(4) 2_756 . ?
S7 Tb4 Tb3 108.98(4) 2_756 . ?
S7 Tb4 S5 121.22(6) 2_756 . ?
S5 Tb4 Tb5 109.69(4) . . ?
S5 Tb4 Tb3 109.78(4) . . ?
O10 Tb4 Tb5 40.53(10) . . ?
O10 Tb4 Tb3 105.98(11) . . ?
O10 Tb4 S7 135.38(11) . 2_756 ?
O10 Tb4 S5 69.28(11) . . ?
O10 Tb4 O11 76.03(15) . 2_756 ?
O10 Tb4 O13 138.19(16) . 2_756 ?
O10 Tb4 O17 69.00(15) . . ?
O10 Tb4 O15 139.30(17) . . ?
O10 Tb4 O16 75.89(17) . . ?
O11 Tb4 Tb5 40.47(11) 2_756 . ?
O11 Tb4 Tb3 105.94(11) 2_756 . ?
O11 Tb4 S7 68.40(11) 2_756 2_756 ?
O11 Tb4 S5 135.46(11) 2_756 . ?
O11 Tb4 O13 89.53(16) 2_756 2_756 ?
O11 Tb4 O17 68.94(16) 2_756 . ?
O11 Tb4 O15 138.79(17) 2_756 . ?
O11 Tb4 O16 74.46(16) 2_756 . ?
O12 Tb4 Tb5 106.22(12) . . ?
O12 Tb4 Tb3 40.41(11) . . ?
O12 Tb4 S7 135.32(12) . 2_756 ?
O12 Tb4 S5 69.47(11) . . ?
O12 Tb4 O10 89.26(16) . . ?
O12 Tb4 O11 137.91(16) . 2_756 ?
O12 Tb4 O13 75.52(16) . 2_756 ?
O12 Tb4 O17 68.97(16) . . ?
O12 Tb4 O15 75.02(17) . . ?
O12 Tb4 O16 140.17(16) . . ?
O13 Tb4 Tb5 106.52(11) 2_756 . ?
O13 Tb4 Tb3 40.42(12) 2_756 . ?
O13 Tb4 S7 68.60(12) 2_756 2_756 ?
O13 Tb4 S5 135.01(12) 2_756 . ?
O13 Tb4 O17 69.20(16) 2_756 . ?
O13 Tb4 O15 74.34(17) 2_756 . ?
O13 Tb4 O16 137.99(18) 2_756 . ?
O17 Tb4 Tb5 47.73(15) . . ?
O17 Tb4 Tb3 47.52(15) . . ?
O17 Tb4 S7 118.70(4) . 2_756 ?
O17 Tb4 S5 120.07(4) . . ?
O17 Tb4 O15 133.6(2) . . ?
O17 Tb4 O16 133.9(2) . . ?
O15 Tb4 Tb5 178.60(13) . . ?
O15 Tb4 Tb3 86.11(13) . . ?
O15 Tb4 S7 70.42(13) . 2_756 ?
O15 Tb4 S5 70.06(13) . . ?
O15 Tb4 O16 92.41(19) . . ?
O16 Tb4 Tb5 86.22(13) . . ?
O16 Tb4 Tb3 178.13(14) . . ?
O16 Tb4 S7 69.40(14) . 2_756 ?
O16 Tb4 S5 70.71(13) . . ?
Tb4 Tb3 Tb4 84.861(19) 2_756 . ?
S8 Tb3 Tb4 109.40(4) . 2_756 ?
S8 Tb3 Tb4 109.40(4) 2_756 . ?
S8 Tb3 Tb4 108.32(4) 2_756 2_756 ?
S8 Tb3 Tb4 108.32(4) . . ?
S8 Tb3 S8 128.06(8) . 2_756 ?
O12 Tb3 Tb4 98.05(11) 2_756 . ?
O12 Tb3 Tb4 40.16(11) . . ?
O12 Tb3 Tb4 98.06(11) . 2_756 ?
O12 Tb3 Tb4 40.16(11) 2_756 2_756 ?
O12 Tb3 S8 68.16(11) . . ?
O12 Tb3 S8 137.93(13) 2_756 . ?
O12 Tb3 S8 68.16(11) 2_756 2_756 ?
O12 Tb3 S8 137.93(13) . 2_756 ?
O12 Tb3 O12 130.0(2) . 2_756 ?
O12 Tb3 O17 64.99(10) . . ?
O12 Tb3 O17 64.99(10) 2_756 . ?
O13 Tb3 Tb4 40.49(11) . 2_756 ?
O13 Tb3 Tb4 98.44(11) . . ?
O13 Tb3 Tb4 40.49(11) 2_756 . ?
O13 Tb3 Tb4 98.45(11) 2_756 2_756 ?
O13 Tb3 S8 68.93(12) . . ?
O13 Tb3 S8 68.93(12) 2_756 2_756 ?
O13 Tb3 S8 136.36(12) 2_756 . ?
O13 Tb3 S8 136.36(12) . 2_756 ?
O13 Tb3 O12 84.34(16) . . ?
O13 Tb3 O12 75.35(16) 2_756 . ?
O13 Tb3 O12 84.34(16) 2_756 2_756 ?
O13 Tb3 O12 75.35(16) . 2_756 ?
O13 Tb3 O13 130.9(2) 2_756 . ?
O13 Tb3 O17 65.44(11) 2_756 . ?
O13 Tb3 O17 65.43(11) . . ?
O17 Tb3 Tb4 42.431(9) . 2_756 ?
O17 Tb3 Tb4 42.430(9) . . ?
O17 Tb3 S8 115.97(4) . 2_756 ?
O17 Tb3 S8 115.97(4) . . ?
O14 Tb3 Tb4 94.19(15) 2_756 2_756 ?
O14 Tb3 Tb4 178.81(16) 2_756 . ?
O14 Tb3 Tb4 94.19(15) . . ?
O14 Tb3 Tb4 178.81(16) . 2_756 ?
O14 Tb3 S8 71.30(14) . 2_756 ?
O14 Tb3 S8 71.58(15) . . ?
O14 Tb3 S8 71.58(15) 2_756 2_756 ?
O14 Tb3 S8 71.30(14) 2_756 . ?
O14 Tb3 O12 81.65(18) 2_756 2_756 ?
O14 Tb3 O12 139.44(17) . 2_756 ?
O14 Tb3 O12 81.65(18) . . ?
O14 Tb3 O12 139.44(17) 2_756 . ?
O14 Tb3 O13 80.36(19) . 2_756 ?
O14 Tb3 O13 140.51(18) . . ?
O14 Tb3 O13 80.36(19) 2_756 . ?
O14 Tb3 O13 140.51(18) 2_756 2_756 ?
O14 Tb3 O17 136.62(15) 2_756 . ?
O14 Tb3 O17 136.62(15) . . ?
O14 Tb3 O14 86.8(3) . 2_756 ?
Tb1 Tb2 Tb1 90.143(14) 7_556 . ?
S4 Tb2 Tb1 109.49(4) . . ?
S4 Tb2 Tb1 108.08(4) . 7_556 ?
S4 Tb2 S2 124.37(6) . 7_556 ?
S2 Tb2 Tb1 109.19(4) 7_556 7_556 ?
S2 Tb2 Tb1 110.18(4) 7_556 . ?
O5 Tb2 Tb1 40.05(11) . . ?
O5 Tb2 Tb1 103.36(11) . 7_556 ?
O5 Tb2 S4 69.45(12) . . ?
O5 Tb2 S2 135.80(11) . 7_556 ?
O5 Tb2 O4 134.97(17) . 7_556 ?
O5 Tb2 O3 75.15(16) . 7_556 ?
O5 Tb2 O1 88.18(16) . . ?
O5 Tb2 O7 83.31(18) . . ?
O5 Tb2 O2 67.60(12) . . ?
O5 Tb2 O9 140.40(18) . . ?
O4 Tb2 Tb1 102.08(12) 7_556 . ?
O4 Tb2 Tb1 40.92(11) 7_556 7_556 ?
O4 Tb2 S4 135.89(12) 7_556 . ?
O4 Tb2 S2 68.33(12) 7_556 7_556 ?
O4 Tb2 O1 76.13(15) 7_556 . ?
O4 Tb2 O2 67.40(12) 7_556 . ?
O4 Tb2 O9 76.75(19) 7_556 . ?
O3 Tb2 Tb1 101.95(12) 7_556 7_556 ?
O3 Tb2 Tb1 40.64(11) 7_556 . ?
O3 Tb2 S4 137.68(12) 7_556 . ?
O3 Tb2 S2 69.57(12) 7_556 7_556 ?
O3 Tb2 O4 85.97(16) 7_556 7_556 ?
O3 Tb2 O1 134.00(17) 7_556 . ?
O3 Tb2 O2 66.84(12) 7_556 . ?
O3 Tb2 O9 139.95(17) 7_556 . ?
O1 Tb2 Tb1 102.18(12) . . ?
O1 Tb2 Tb1 40.28(11) . 7_556 ?
O1 Tb2 S4 67.81(12) . . ?
O1 Tb2 S2 135.74(12) . 7_556 ?
O1 Tb2 O2 67.16(12) . . ?
O1 Tb2 O9 76.50(17) . . ?
O7 Tb2 Tb1 172.64(14) . 7_556 ?
O7 Tb2 Tb1 97.03(14) . . ?
O7 Tb2 S4 71.08(14) . . ?
O7 Tb2 S2 66.79(15) . 7_556 ?
O7 Tb2 O4 134.90(18) . 7_556 ?
O7 Tb2 O3 82.63(18) . 7_556 ?
O7 Tb2 O1 138.41(18) . . ?
O7 Tb2 O2 141.85(14) . . ?
O7 Tb2 O9 84.59(19) . . ?
O2 Tb2 Tb1 44.853(10) . . ?
O2 Tb2 Tb1 45.291(10) . 7_556 ?
O2 Tb2 S4 117.13(4) . . ?
O2 Tb2 S2 118.49(4) . 7_556 ?
O9 Tb2 Tb1 178.38(13) . . ?
O9 Tb2 Tb1 88.24(13) . 7_556 ?
O9 Tb2 S4 70.95(15) . . ?
O9 Tb2 S2 70.50(13) . 7_556 ?
O9 Tb2 O2 133.54(13) . . ?
C019 S6 Tb5 99.1(2) . . ?
C019 S6 C01N 101.8(3) . . ?
C01N S6 Tb5 98.1(2) . . ?
C014 S7 Tb4 99.7(2) . 2_756 ?
C01E S7 Tb4 99.8(3) . 2_756 ?
C01E S7 C014 102.4(3) . . ?
C010 S3 Tb1 99.4(2) . . ?
C010 S3 C029 101.0(3) . . ?
C029 S3 Tb1 99.5(3) . . ?
C015 S5 Tb4 99.1(3) . . ?
C015 S5 C016 102.9(3) . . ?
C016 S5 Tb4 99.2(2) . . ?
C012 S1 Tb1 99.0(2) . 7_556 ?
C012 S1 C01W 104.3(3) . . ?
C01W S1 Tb1 98.4(2) . 7_556 ?
C01G S4 Tb2 99.1(2) . . ?
C01G S4 C01T 100.5(3) . . ?
C01T S4 Tb2 100.7(3) . . ?
C01D S8 Tb3 99.5(2) . . ?
C01X S8 Tb3 98.3(2) . . ?
C01X S8 C01D 101.5(4) . . ?
C01F S2 Tb2 98.0(3) . 7_556 ?
C01F S2 C02E 103.4(3) . . ?
C02E S2 Tb2 100.2(3) . 7_556 ?
Tb4 O10 Tb5 99.29(16) . . ?
C00X O10 Tb5 130.4(4) . . ?
C00X O10 Tb4 129.7(4) . . ?
Tb4 O11 Tb5 99.17(16) 2_756 . ?
C01B O11 Tb5 129.6(4) . . ?
C01B O11 Tb4 130.6(4) . 2_756 ?
Tb4 O12 Tb3 99.42(16) . . ?
C011 O12 Tb4 128.8(4) . . ?
C011 O12 Tb3 130.8(4) . . ?
Tb3 O13 Tb4 99.09(17) . 2_756 ?
C018 O13 Tb4 130.7(5) . 2_756 ?
C018 O13 Tb3 130.1(5) . . ?
Tb4 O17 Tb5 89.95(15) 2_756 . ?
Tb4 O17 Tb5 89.95(15) . . ?
Tb4 O17 Tb4 179.9(3) . 2_756 ?
Tb4 O17 Tb3 90.05(15) . . ?
Tb4 O17 Tb3 90.05(15) 2_756 . ?
Tb3 O17 Tb5 180.0 . . ?
Tb2 O5 Tb1 100.02(17) . . ?
C017 O5 Tb1 129.8(4) . . ?
C017 O5 Tb2 130.2(4) . . ?
Tb2 O4 Tb1 98.36(17) 7_556 . ?
C020 O4 Tb1 130.4(4) . . ?
C020 O4 Tb2 130.5(4) . 7_556 ?
Tb2 O3 Tb1 99.27(17) 7_556 7_556 ?
C00Y O3 Tb1 130.7(4) . 7_556 ?
C00Y O3 Tb2 128.8(5) . 7_556 ?
Tb1 O6 H6 114.4(15) . . ?
C02U O6 Tb1 136.0(5) . . ?
C02U O6 H6 108.7(15) . . ?
Tb1 O1 Tb2 98.37(17) 7_556 . ?
C022 O1 Tb1 130.2(4) . 7_556 ?
C022 O1 Tb2 130.7(4) . . ?
Tb4 O15 H15 116.8(15) . . ?
C02R O15 Tb4 134.9(5) . . ?
C02R O15 H15 107.6(15) . . ?
C02K O23 Tb5 143.0(5) . 5_766 ?
C024 O7 Tb2 147.1(6) . . ?
Tb1 O2 Tb1 180.0 7_556 . ?
Tb2 O2 Tb1 89.562(15) 7_556 . ?
Tb2 O2 Tb1 90.438(15) . . ?
Tb2 O2 Tb1 90.435(15) 7_556 7_556 ?
Tb2 O2 Tb1 89.564(15) . 7_556 ?
Tb2 O2 Tb2 180.00(2) 7_556 . ?
Tb4 O16 H16 111.3(14) . . ?
C03W O16 Tb4 140.5(6) . . ?
C03W O16 H16 108.2(14) . . ?
C02S O8 Tb1 146.1(6) . . ?
Tb2 O9 H9 121.6(16) . . ?
C5 O9 Tb2 134.0(8) . . ?
C5 O9 H9 103.8(17) . . ?
C02O O14 Tb3 153.3(6) . . ?
O10 C00X C016 122.7(6) . . ?
O10 C00X C019 121.6(6) . . ?
C019 C00X C016 115.7(6) . . ?
O3 C00Y C012 121.7(7) . . ?
O3 C00Y C01F 121.6(7) . . ?
C012 C00Y C01F 116.7(6) . . ?
C017 C010 S3 118.4(5) . . ?
C01Q C010 S3 119.1(6) . . ?
C01Q C010 C017 122.4(7) . . ?
O12 C011 C015 123.1(6) . . ?
O12 C011 C01D 121.5(7) . . ?
C015 C011 C01D 115.3(7) . . ?
C00Y C012 S1 119.9(5) . . ?
C01S C012 S1 119.2(6) . . ?
C01S C012 C00Y 120.7(7) . . ?
C01A C014 S7 118.9(6) . . ?
C01A C014 C01B 122.3(6) . . ?
C01B C014 S7 118.7(5) . . ?
C011 C015 S5 119.0(6) . . ?
C01U C015 S5 119.8(6) . . ?
C01U C015 C011 121.2(7) . . ?
C00X C016 S5 119.0(5) . . ?
C01C C016 S5 119.6(6) . . ?
C01C C016 C00X 121.4(7) . . ?
O5 C017 C010 123.7(6) . . ?
O5 C017 C01G 121.5(7) . . ?
C010 C017 C01G 114.9(6) . . ?
O13 C018 C01E 122.1(7) . . ?
O13 C018 C01X 122.5(7) . . ?
C01E C018 C01X 115.3(7) . . ?
C00X C019 S6 119.9(5) . . ?
C01P C019 S6 118.9(6) . . ?
C01P C019 C00X 121.2(7) . . ?
C014 C01A H01A 118.8 . . ?
C01I C01A C014 122.3(7) . . ?
C01I C01A H01A 118.8 . . ?
O11 C01B C014 122.2(6) . . ?
O11 C01B C01N 122.5(6) . . ?
C014 C01B C01N 115.3(6) . . ?
C016 C01C H01C 118.5 . . ?
C01O C01C C016 123.0(7) . . ?
C01O C01C H01C 118.5 . . ?
C011 C01D S8 118.8(6) . . ?
C01V C01D S8 120.6(6) . . ?
C01V C01D C011 120.6(7) . . ?
C018 C01E S7 118.7(6) . . ?
C02C C01E S7 119.3(7) . . ?
C02C C01E C018 121.9(7) . . ?
C00Y C01F S2 120.8(5) . . ?
C01Y C01F S2 119.0(6) . . ?
C01Y C01F C00Y 120.2(7) . . ?
C017 C01G S4 119.8(6) . . ?
C01L C01G S4 118.5(6) . . ?
C01L C01G C017 121.6(7) . . ?
C01L C01H C01Q 117.3(7) . . ?
C01L C01H C02P 122.0(7) . . ?
C01Q C01H C02P 120.7(7) . . ?
C01A C01I C02I 122.8(7) . . ?
C01M C01I C01A 116.1(7) . . ?
C01M C01I C02I 121.2(7) . . ?
C01W C01K H01K 118.3 . . ?
C026 C01K H01K 118.3 . . ?
C026 C01K C01W 123.4(7) . . ?
C01G C01L H01L 119.0 . . ?
C01H C01L C01G 121.9(7) . . ?
C01H C01L H01L 119.0 . . ?
C01I C01M H01M 118.9 . . ?
C01I C01M C01N 122.3(7) . . ?
C01N C01M H01M 118.9 . . ?
C01B C01N S6 119.8(5) . . ?
C01M C01N S6 118.5(5) . . ?
C01M C01N C01B 121.7(6) . . ?
C01C C01O C01P 116.3(7) . . ?
C01C C01O C02N 120.6(7) . . ?
C01P C01O C02N 122.9(7) . . ?
C019 C01P C01O 122.3(7) . . ?
C019 C01P H01P 118.8 . . ?
C01O C01P H01P 118.8 . . ?
C010 C01Q C01H 121.7(7) . . ?
C010 C01Q H01Q 119.1 . . ?
C01H C01Q H01Q 119.1 . . ?
C01T C01R H01R 119.5 . . ?
C026 C01R H01R 119.5 . . ?
C026 C01R C01T 121.0(8) . . ?
C012 C01S H01S 118.6 . . ?
C023 C01S C012 122.8(8) . . ?
C023 C01S H01S 118.6 . . ?
C01R C01T S4 118.9(6) . . ?
C01R C01T C022 122.3(7) . . ?
C022 C01T S4 118.9(5) . . ?
C015 C01U H01U 118.2 . . ?
C021 C01U C015 123.7(7) . . ?
C021 C01U H01U 118.2 . . ?
C01D C01V H01V 118.3 . . ?
C021 C01V C01D 123.5(7) . . ?
C021 C01V H01V 118.3 . . ?
C01K C01W S1 119.9(6) . . ?
C01K C01W C022 121.4(7) . . ?
C022 C01W S1 118.8(5) . . ?
C018 C01X S8 119.9(6) . . ?
C02B C01X S8 119.2(6) . . ?
C02B C01X C018 120.9(8) . . ?
C01F C01Y H01Y 118.4 . . ?
C023 C01Y C01F 123.2(8) . . ?
C023 C01Y H01Y 118.4 . . ?
O4 C020 C029 122.4(6) . . ?
O4 C020 C02E 122.2(7) . . ?
C029 C020 C02E 115.4(7) . . ?
C01U C021 C02A 120.8(7) . . ?
C01V C021 C01U 115.6(7) . . ?
C01V C021 C02A 123.6(7) . . ?
O1 C022 C01T 121.3(6) . . ?
O1 C022 C01W 123.2(6) . . ?
C01T C022 C01W 115.4(6) . . ?
C01S C023 C02Y 121.5(8) . . ?
C01Y C023 C01S 116.3(7) . . ?
C01Y C023 C02Y 122.1(8) . . ?
O7 C024 C02G 118.5(8) . . ?
O20 C024 O7 123.6(8) . . ?
O20 C024 C02G 117.9(8) . . ?
C02F C025 C02K 120.4(8) . . ?
C02F C025 C02Q 118.9(8) . . ?
C02Q C025 C02K 120.6(8) . . ?
C01K C026 C01R 116.3(7) . . ?
C01K C026 C03M 121.3(7) . . ?
C01R C026 C03M 122.4(8) . . ?
C02D C027 H027 119.0 . . ?
C02D C027 C02E 122.1(8) . . ?
C02E C027 H027 119.0 . . ?
C029 C028 H028 119.2 . . ?
C02D C028 H028 119.2 . . ?
C02D C028 C029 121.7(8) . . ?
C020 C029 S3 119.1(5) . . ?
C020 C029 C028 122.6(7) . . ?
C028 C029 S3 118.3(6) . . ?
C02Z C02A C021 111.7(7) . . ?
C03A C02A C021 109.1(7) . . ?
C03A C02A C02Z 108.7(8) . . ?
C03N C02A C021 109.1(7) . . ?
C03N C02A C02Z 108.3(8) . . ?
C03N C02A C03A 110.1(9) . . ?
C01X C02B H02B 118.5 . . ?
C02L C02B C01X 123.0(8) . . ?
C02L C02B H02B 118.5 . . ?
C01E C02C H02C 118.9 . . ?
C01E C02C C02L 122.2(8) . . ?
C02L C02C H02C 118.9 . . ?
C027 C02D C028 116.5(8) . . ?
C027 C02D C030 120.1(8) . . ?
C028 C02D C030 123.4(8) . . ?
C020 C02E S2 118.5(6) . . ?
C027 C02E S2 119.7(6) . . ?
C027 C02E C020 121.7(7) . . ?
C025 C02F H02F 119.2 . . ?
C025 C02F C02T 121.7(8) . . ?
C02T C02F H02F 119.2 . . ?
C03F C02G C024 124.0(9) . . ?
C03F C02G C03R 117.2(9) . . ?
C03R C02G C024 118.8(9) . . ?
C02V C02H C02S 120.5(8) . . ?
C033 C02H C02S 121.0(9) . . ?
C033 C02H C02V 118.5(8) . . ?
C01I C02I C031 106.1(7) . . ?
C035 C02I C01I 109.4(8) . . ?
C035 C02I C031 108.5(8) . . ?
C03V C02I C01I 112.3(7) . . ?
C03V C02I C031 109.8(10) . . ?
C03V C02I C035 110.6(9) . . ?
H02A C02J H02D 109.5 . . ?
H02A C02J H02E 109.5 . . ?
H02D C02J H02E 109.5 . . ?
C02N C02J H02A 109.5 . . ?
C02N C02J H02D 109.5 . . ?
C02N C02J H02E 109.5 . . ?
O23 C02K O24 126.5(8) . . ?
O23 C02K C025 116.2(9) . . ?
O24 C02K C025 117.2(8) . . ?
C02B C02L C02C 116.6(8) . . ?
C02B C02L C03O 124.0(9) . . ?
C02C C02L C03O 119.4(9) . . ?
C034 C02M C02O 120.0(9) . . ?
C034 C02M C038 119.8(9) . . ?
C038 C02M C02O 120.2(10) . . ?
C02J C02N C01O 112.5(7) . . ?
C02J C02N C036 109.6(8) . . ?
C02J C02N C037 107.7(8) . . ?
C036 C02N C01O 108.9(7) . . ?
C036 C02N C037 109.7(8) . . ?
C037 C02N C01O 108.3(7) . . ?
O14 C02O O18 126.6(9) . . ?
O14 C02O C02M 115.9(10) . . ?
O18 C02O C02M 117.4(9) . . ?
C01H C02P C03U 108.3(8) . . ?
C02X C02P C01H 110.6(7) . . ?
C02X C02P C03U 105.2(8) . . ?
C03H C02P C01H 109.0(7) . . ?
C03H C02P C02X 110.7(8) . . ?
C03H C02P C03U 112.9(9) . . ?
C025 C02Q H02Q 119.9 . . ?
C032 C02Q C025 120.2(9) . . ?
C032 C02Q H02Q 119.9 . . ?
O15 C02R H02G 109.5 . . ?
O15 C02R H02H 109.5 . . ?
O15 C02R H02I 109.5 . . ?
H02G C02R H02H 109.5 . . ?
H02G C02R H02I 109.5 . . ?
H02H C02R H02I 109.5 . . ?
O8 C02S O21 126.7(8) . . ?
O8 C02S C02H 117.6(9) . . ?
O21 C02S C02H 115.8(8) . . ?
C02F C02T H02T 119.8 . . ?
C02F C02T C02W 120.3(9) . . ?
C02W C02T H02T 119.8 . . ?
O6 C02U H02J 109.5 . . ?
O6 C02U H02K 109.5 . . ?
O6 C02U H02L 109.5 . . ?
H02J C02U H02K 109.5 . . ?
H02J C02U H02L 109.5 . . ?
H02K C02U H02L 109.5 . . ?
C02H C02V H02V 119.8 . . ?
C03D C02V C02H 120.5(8) . . ?
C03D C02V H02V 119.8 . . ?
C02T C02W C03E 117.7(9) . . ?
C032 C02W C02T 118.5(8) . . ?
C032 C02W C03E 123.7(9) . . ?
C02P C02X H02M 109.5 . . ?
C02P C02X H02N 109.5 . . ?
C02P C02X H02O 109.5 . . ?
H02M C02X H02N 109.5 . . ?
H02M C02X H02O 109.5 . . ?
H02N C02X H02O 109.5 . . ?
C023 C02Y C04A 107.1(9) . . ?
C048 C02Y C023 113.9(10) . . ?
C048 C02Y C04A 105.5(10) . . ?
C048 C02Y C13 118.6(10) . . ?
C13 C02Y C023 114.3(9) . . ?
C13 C02Y C04A 94.2(11) . . ?
C02A C02Z H02P 109.5 . . ?
C02A C02Z H02R 109.5 . . ?
C02A C02Z H02S 109.5 . . ?
H02P C02Z H02R 109.5 . . ?
H02P C02Z H02S 109.5 . . ?
H02R C02Z H02S 109.5 . . ?
C039 C030 C02D 111.5(8) . . ?
C039 C030 C03Y 108.9(9) . . ?
C039 C030 C03Z 108.8(9) . . ?
C03Y C030 C02D 107.7(8) . . ?
C03Z C030 C02D 109.6(8) . . ?
C03Z C030 C03Y 110.2(10) . . ?
C02I C031 H03A 109.5 . . ?
C02I C031 H03B 109.5 . . ?
C02I C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C02Q C032 H032 119.8 . . ?
C02W C032 C02Q 120.4(9) . . ?
C02W C032 H032 119.8 . . ?
C02H C033 H033 119.7 . . ?
C03C C033 C02H 120.7(9) . . ?
C03C C033 H033 119.7 . . ?
C02M C034 H034 119.3 . . ?
C02M C034 C03Q 121.5(9) . . ?
C03Q C034 H034 119.3 . . ?
C02I C035 H03D 109.5 . . ?
C02I C035 H03E 109.5 . . ?
C02I C035 H03F 109.5 . . ?
H03D C035 H03E 109.5 . . ?
H03D C035 H03F 109.5 . . ?
H03E C035 H03F 109.5 . . ?
C02N C036 H03G 109.5 . . ?
C02N C036 H03H 109.5 . . ?
C02N C036 H03I 109.5 . . ?
H03G C036 H03H 109.5 . . ?
H03G C036 H03I 109.5 . . ?
H03H C036 H03I 109.5 . . ?
C02N C037 H03J 109.5 . . ?
C02N C037 H03K 109.5 . . ?
C02N C037 H03L 109.5 . . ?
H03J C037 H03K 109.5 . . ?
H03J C037 H03L 109.5 . . ?
H03K C037 H03L 109.5 . . ?
C02M C038 H038 120.3 . . ?
C02M C038 C03G 119.5(10) . . ?
C03G C038 H038 120.3 . . ?
C030 C039 H03M 109.5 . . ?
C030 C039 H03N 109.5 . . ?
C030 C039 H03O 109.5 . . ?
H03M C039 H03N 109.5 . . ?
H03M C039 H03O 109.5 . . ?
H03N C039 H03O 109.5 . . ?
C02A C03A H03P 109.5 . . ?
C02A C03A H03Q 109.5 . . ?
C02A C03A H03R 109.5 . . ?
H03P C03A H03Q 109.5 . . ?
H03P C03A H03R 109.5 . . ?
H03Q C03A H03R 109.5 . . ?
H03S C03B H03T 109.5 . . ?
H03S C03B H03U 109.5 . . ?
H03T C03B H03U 109.5 . . ?
C03M C03B H03S 109.5 . . ?
C03M C03B H03T 109.5 . . ?
C03M C03B H03U 109.5 . . ?
C033 C03C H03V 120.0 . . ?
C03I C03C C033 120.0(9) . . ?
C03I C03C H03V 120.0 . . ?
C02V C03D H03W 119.2 . . ?
C02V C03D C03I 121.5(9) . . ?
C03I C03D H03W 119.2 . . ?
O22 C03E C02W 119.7(9) . . ?
O22 C03E C03I 118.7(9) . . ?
C02W C03E C03I 121.6(9) . . ?
C02G C03F H03X 119.0 . . ?
C02G C03F C03J 121.9(10) . . ?
C03J C03F H03X 119.0 . . ?
C038 C03G H03Y 120.2 . . ?
C03T C03G C038 119.6(10) . . ?
C03T C03G H03Y 120.2 . . ?
C02P C03H H03Z 109.5 . . ?
C02P C03H H 109.5 . . ?
C02P C03H HA 109.5 . . ?
H03Z C03H H 109.5 . . ?
H03Z C03H HA 109.5 . . ?
H C03H HA 109.5 . . ?
C03C C03I C03D 118.8(8) . . ?
C03C C03I C03E 121.0(9) . . ?
C03D C03I C03E 120.1(9) . . ?
C03F C03J H03 121.4 . . ?
C03S C03J C03F 117.2(11) . . ?
C03S C03J H03 121.4 . . ?
H1 C03L HB 109.5 . . ?
H1 C03L HC 109.5 . . ?
HB C03L HC 109.5 . . ?
C03M C03L H1 109.5 . . ?
C03M C03L HB 109.5 . . ?
C03M C03L HC 109.5 . . ?
C026 C03M C03P 108.3(7) . . ?
C03B C03M C026 109.5(8) . . ?
C03B C03M C03L 109.9(9) . . ?
C03B C03M C03P 108.7(9) . . ?
C03L C03M C026 112.7(7) . . ?
C03L C03M C03P 107.6(9) . . ?
C02A C03N H2 109.5 . . ?
C02A C03N HD 109.5 . . ?
C02A C03N HE 109.5 . . ?
H2 C03N HD 109.5 . . ?
H2 C03N HE 109.5 . . ?
HD C03N HE 109.5 . . ?
C041 C03O C02L 109.3(10) . . ?
C046 C03O C02L 108.2(10) . . ?
C046 C03O C041 107.4(13) . . ?
C046 C03O C1 113.8(14) . . ?
C1 C03O C02L 110.3(10) . . ?
C1 C03O C041 107.7(11) . . ?
C03M C03P H3 109.5 . . ?
C03M C03P HF 109.5 . . ?
C03M C03P HG 109.5 . . ?
H3 C03P HF 109.5 . . ?
H3 C03P HG 109.5 . . ?
HF C03P HG 109.5 . . ?
C034 C03Q H4 120.6 . . ?
C03T C03Q C034 118.8(10) . . ?
C03T C03Q H4 120.6 . . ?
C02G C03R H5 118.4 . . ?
C043 C03R C02G 123.1(11) . . ?
C043 C03R H5 118.5 . . ?
C03J C03S C043 124.0(11) . . ?
C03J C03S C044 117.2(14) . . ?
C043 C03S C044 118.0(13) . . ?
C03G C03T C044 120.0(11) . . ?
C03Q C03T C03G 120.8(9) . . ?
C03Q C03T C044 118.5(11) . . ?
C02P C03U H7 109.5 . . ?
C02P C03U HH 109.5 . . ?
C02P C03U HI 109.5 . . ?
H7 C03U HH 109.5 . . ?
H7 C03U HI 109.5 . . ?
HH C03U HI 109.5 . . ?
C02I C03V H8 109.5 . . ?
C02I C03V HJ 109.5 . . ?
C02I C03V HK 109.5 . . ?
H8 C03V HJ 109.5 . . ?
H8 C03V HK 109.5 . . ?
HJ C03V HK 109.5 . . ?
O16 C03W H10 109.5 . . ?
O16 C03W HL 109.5 . . ?
O16 C03W HM 109.5 . . ?
H10 C03W HL 109.5 . . ?
H10 C03W HM 109.5 . . ?
HL C03W HM 109.5 . . ?
C030 C03Y H11 109.5 . . ?
C030 C03Y HN 109.5 . . ?
C030 C03Y HO 109.5 . . ?
H11 C03Y HN 109.5 . . ?
H11 C03Y HO 109.5 . . ?
HN C03Y HO 109.5 . . ?
C030 C03Z H12 109.5 . . ?
C030 C03Z HP 109.5 . . ?
C030 C03Z HQ 109.5 . . ?
H12 C03Z HP 109.5 . . ?
H12 C03Z HQ 109.5 . . ?
HP C03Z HQ 109.5 . . ?
C042 O26 H26 109.5 . . ?
C03O C041 H04A 109.5 . . ?
C03O C041 H04B 109.5 . . ?
C03O C041 H04C 109.5 . . ?
H04A C041 H04B 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
O26 C042 H04M 109.5 . . ?
O26 C042 H04N 109.5 . . ?
O26 C042 H04O 109.5 . . ?
H04M C042 H04N 109.5 . . ?
H04M C042 H04O 109.5 . . ?
H04N C042 H04O 109.5 . . ?
C03R C043 C03S 116.2(12) . . ?
C03R C043 H043 121.9 . . ?
C03S C043 H043 121.9 . . ?
O19 C044 C03S 117.8(12) . . ?
O19 C044 C03T 118.5(11) . . ?
C03T C044 C03S 122.5(12) . . ?
C03O C046 H04D 109.5 . . ?
C03O C046 H04E 109.5 . . ?
C03O C046 H04F 109.5 . . ?
H04D C046 H04E 109.5 . . ?
H04D C046 H04F 109.5 . . ?
H04E C046 H04F 109.5 . . ?
C03O C1 H1A 109.5 . . ?
C03O C1 H1B 109.5 . . ?
C03O C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C02Y C048 H04G 109.5 . . ?
C02Y C048 H04H 109.5 . . ?
C02Y C048 H04I 109.5 . . ?
H04G C048 H04H 109.5 . . ?
H04G C048 H04I 109.5 . . ?
H04H C048 H04I 109.5 . . ?
C02Y C04A H04J 109.5 . . ?
C02Y C04A H04K 109.5 . . ?
C02Y C04A H04L 109.5 . . ?
H04J C04A H04K 109.5 . . ?
H04J C04A H04L 109.5 . . ?
H04K C04A H04L 109.5 . . ?
C02Y C13 H13A 109.5 . . ?
C02Y C13 H13B 109.5 . . ?
C02Y C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O9 C5 H5A 109.1 . . ?
O9 C5 H5B 110.1 . . ?
O9 C5 H5C 109.3 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb5 S6 C019 C00X -3.8(6) . . . . ?
Tb5 S6 C019 C01P 176.7(5) . . . . ?
Tb5 S6 C01N C01B 8.1(6) . . . . ?
Tb5 S6 C01N C01M -171.3(5) . . . . ?
Tb5 O10 C00X C016 -172.7(5) . . . . ?
Tb5 O10 C00X C019 8.8(9) . . . . ?
Tb5 O11 C01B C014 171.9(5) . . . . ?
Tb5 O11 C01B C01N -7.8(9) . . . . ?
Tb5 O23 C02K O24 71.0(13) 5_766 . . . ?
Tb5 O23 C02K C025 -110.3(9) 5_766 . . . ?
Tb1 S3 C010 C017 1.2(6) . . . . ?
Tb1 S3 C010 C01Q 178.0(5) . . . . ?
Tb1 S3 C029 C020 -6.8(6) . . . . ?
Tb1 S3 C029 C028 175.3(6) . . . . ?
Tb1 S1 C012 C00Y 5.0(6) 7_556 . . . ?
Tb1 S1 C012 C01S -170.5(6) 7_556 . . . ?
Tb1 S1 C01W C01K 173.3(6) 7_556 . . . ?
Tb1 S1 C01W C022 -5.2(6) 7_556 . . . ?
Tb1 O5 C017 C010 1.5(9) . . . . ?
Tb1 O5 C017 C01G -178.5(4) . . . . ?
Tb1 O4 C020 C029 6.4(10) . . . . ?
Tb1 O4 C020 C02E -175.0(5) . . . . ?
Tb1 O3 C00Y C012 -9.8(10) 7_556 . . . ?
Tb1 O3 C00Y C01F 171.9(5) 7_556 . . . ?
Tb1 O1 C022 C01T -173.9(5) 7_556 . . . ?
Tb1 O1 C022 C01W 8.3(10) 7_556 . . . ?
Tb1 O8 C02S O21 -53.9(15) . . . . ?
Tb1 O8 C02S C02H 124.1(9) . . . . ?
Tb4 S7 C014 C01A 174.7(6) 2_756 . . . ?
Tb4 S7 C014 C01B -5.8(6) 2_756 . . . ?
Tb4 S7 C01E C018 2.9(6) 2_756 . . . ?
Tb4 S7 C01E C02C 178.3(6) 2_756 . . . ?
Tb4 S5 C015 C011 -5.6(6) . . . . ?
Tb4 S5 C015 C01U 174.9(6) . . . . ?
Tb4 S5 C016 C00X 2.3(6) . . . . ?
Tb4 S5 C016 C01C -178.9(5) . . . . ?
Tb4 O10 C00X C016 -3.1(9) . . . . ?
Tb4 O10 C00X C019 178.4(4) . . . . ?
Tb4 O11 C01B C014 3.2(9) 2_756 . . . ?
Tb4 O11 C01B C01N -176.5(5) 2_756 . . . ?
Tb4 O12 C011 C015 5.0(10) . . . . ?
Tb4 O12 C011 C01D -176.9(5) . . . . ?
Tb4 O13 C018 C01E 1.4(9) 2_756 . . . ?
Tb4 O13 C018 C01X -179.4(5) 2_756 . . . ?
Tb3 S8 C01D C011 7.1(6) . . . . ?
Tb3 S8 C01D C01V -171.6(6) . . . . ?
Tb3 S8 C01X C018 -3.3(6) . . . . ?
Tb3 S8 C01X C02B 177.3(6) . . . . ?
Tb3 O12 C011 C015 171.3(5) . . . . ?
Tb3 O12 C011 C01D -10.6(10) . . . . ?
Tb3 O13 C018 C01E -174.7(5) . . . . ?
Tb3 O13 C018 C01X 4.5(10) . . . . ?
Tb3 O14 C02O O18 -36(2) . . . . ?
Tb3 O14 C02O C02M 142.7(11) . . . . ?
Tb2 S4 C01G C017 -0.7(6) . . . . ?
Tb2 S4 C01G C01L -177.5(6) . . . . ?
Tb2 S4 C01T C01R -174.5(6) . . . . ?
Tb2 S4 C01T C022 6.7(6) . . . . ?
Tb2 S2 C01F C00Y -9.2(6) 7_556 . . . ?
Tb2 S2 C01F C01Y 171.3(6) 7_556 . . . ?
Tb2 S2 C02E C020 2.4(6) 7_556 . . . ?
Tb2 S2 C02E C027 -175.6(6) 7_556 . . . ?
Tb2 O5 C017 C010 179.3(5) . . . . ?
Tb2 O5 C017 C01G -0.8(9) . . . . ?
Tb2 O4 C020 C029 174.6(5) 7_556 . . . ?
Tb2 O4 C020 C02E -6.9(10) 7_556 . . . ?
Tb2 O3 C00Y C012 -174.4(5) 7_556 . . . ?
Tb2 O3 C00Y C01F 7.2(10) 7_556 . . . ?
Tb2 O1 C022 C01T -5.1(10) . . . . ?
Tb2 O1 C022 C01W 177.0(5) . . . . ?
Tb2 O7 C024 O20 -30.3(16) . . . . ?
Tb2 O7 C024 C02G 151.6(7) . . . . ?
S6 C019 C01P C01O -179.0(6) . . . . ?
S7 C014 C01A C01I 179.4(6) . . . . ?
S7 C014 C01B O11 3.2(9) . . . . ?
S7 C014 C01B C01N -177.1(5) . . . . ?
S7 C01E C02C C02L -178.1(7) . . . . ?
S3 C010 C017 O5 -1.9(9) . . . . ?
S3 C010 C017 C01G 178.1(5) . . . . ?
S3 C010 C01Q C01H -175.4(6) . . . . ?
S5 C015 C01U C021 177.5(6) . . . . ?
S5 C016 C01C C01O -178.1(6) . . . . ?
S1 C012 C01S C023 177.9(7) . . . . ?
S1 C01W C022 O1 0.1(10) . . . . ?
S1 C01W C022 C01T -177.9(5) . . . . ?
S4 C01G C01L C01H 177.3(6) . . . . ?
S4 C01T C022 O1 -2.8(10) . . . . ?
S4 C01T C022 C01W 175.2(5) . . . . ?
S8 C01D C01V C021 -178.7(6) . . . . ?
S8 C01X C02B C02L 179.4(7) . . . . ?
S2 C01F C01Y C023 177.6(7) . . . . ?
O10 C00X C016 S5 -0.3(9) . . . . ?
O10 C00X C016 C01C -179.1(6) . . . . ?
O10 C00X C019 S6 -1.4(9) . . . . ?
O10 C00X C019 C01P 178.1(6) . . . . ?
O11 C01B C01N S6 -2.7(9) . . . . ?
O11 C01B C01N C01M 176.6(6) . . . . ?
O12 C011 C015 S5 2.1(10) . . . . ?
O12 C011 C015 C01U -178.5(7) . . . . ?
O12 C011 C01D S8 -0.5(10) . . . . ?
O12 C011 C01D C01V 178.1(7) . . . . ?
O13 C018 C01E S7 -3.2(9) . . . . ?
O13 C018 C01E C02C -178.5(7) . . . . ?
O13 C018 C01X S8 0.4(10) . . . . ?
O13 C018 C01X C02B 179.9(7) . . . . ?
O5 C017 C01G S4 1.0(9) . . . . ?
O5 C017 C01G C01L 177.7(6) . . . . ?
O4 C020 C029 S3 2.4(10) . . . . ?
O4 C020 C029 C028 -179.9(7) . . . . ?
O4 C020 C02E S2 1.6(10) . . . . ?
O4 C020 C02E C027 179.6(7) . . . . ?
O3 C00Y C012 S1 0.9(10) . . . . ?
O3 C00Y C012 C01S 176.3(7) . . . . ?
O3 C00Y C01F S2 4.0(10) . . . . ?
O3 C00Y C01F C01Y -176.6(7) . . . . ?
O7 C024 C02G C03F -8.8(14) . . . . ?
O7 C024 C02G C03R 169.5(9) . . . . ?
C00X C016 C01C C01O 0.7(11) . . . . ?
C00X C019 C01P C01O 1.5(11) . . . . ?
C00Y C012 C01S C023 2.5(12) . . . . ?
C00Y C01F C01Y C023 -1.8(12) . . . . ?
O20 C024 C02G C03F 173.0(11) . . . . ?
O20 C024 C02G C03R -8.7(13) . . . . ?
C010 S3 C029 C020 94.8(6) . . . . ?
C010 S3 C029 C028 -83.0(6) . . . . ?
C010 C017 C01G S4 -179.0(5) . . . . ?
C010 C017 C01G C01L -2.3(10) . . . . ?
C011 C015 C01U C021 -1.9(12) . . . . ?
C011 C01D C01V C021 2.6(12) . . . . ?
C012 S1 C01W C01K -85.2(7) . . . . ?
C012 S1 C01W C022 96.4(6) . . . . ?
C012 C00Y C01F S2 -174.5(5) . . . . ?
C012 C00Y C01F C01Y 4.9(11) . . . . ?
C012 C01S C023 C01Y 0.8(13) . . . . ?
C012 C01S C023 C02Y -176.9(9) . . . . ?
C014 S7 C01E C018 -99.4(6) . . . . ?
C014 S7 C01E C02C 76.0(7) . . . . ?
C014 C01A C01I C01M -1.6(12) . . . . ?
C014 C01A C01I C02I 178.8(8) . . . . ?
C014 C01B C01N S6 177.5(5) . . . . ?
C014 C01B C01N C01M -3.1(10) . . . . ?
C015 S5 C016 C00X -99.3(6) . . . . ?
C015 S5 C016 C01C 79.5(6) . . . . ?
C015 C011 C01D S8 177.7(5) . . . . ?
C015 C011 C01D C01V -3.6(10) . . . . ?
C015 C01U C021 C01V 0.6(11) . . . . ?
C015 C01U C021 C02A -179.4(7) . . . . ?
C016 S5 C015 C011 96.0(6) . . . . ?
C016 S5 C015 C01U -83.4(6) . . . . ?
C016 C00X C019 S6 180.0(5) . . . . ?
C016 C00X C019 C01P -0.5(10) . . . . ?
C016 C01C C01O C01P 0.2(11) . . . . ?
C016 C01C C01O C02N 176.2(7) . . . . ?
C017 C010 C01Q C01H 1.3(11) . . . . ?
C017 C01G C01L C01H 0.6(12) . . . . ?
C018 C01E C02C C02L -2.8(12) . . . . ?
C018 C01X C02B C02L -0.1(13) . . . . ?
C019 S6 C01N C01B -93.1(6) . . . . ?
C019 S6 C01N C01M 87.5(6) . . . . ?
C019 C00X C016 S5 178.3(5) . . . . ?
C019 C00X C016 C01C -0.5(10) . . . . ?
C01A C014 C01B O11 -177.4(7) . . . . ?
C01A C014 C01B C01N 2.4(10) . . . . ?
C01A C01I C01M C01N 0.9(12) . . . . ?
C01A C01I C02I C031 -113.9(9) . . . . ?
C01A C01I C02I C035 129.3(9) . . . . ?
C01A C01I C02I C03V 6.1(14) . . . . ?
C01B C014 C01A C01I 0.0(12) . . . . ?
C01C C01O C01P C019 -1.3(11) . . . . ?
C01C C01O C02N C02J -179.5(8) . . . . ?
C01C C01O C02N C036 58.7(10) . . . . ?
C01C C01O C02N C037 -60.6(11) . . . . ?
C01D S8 C01X C018 98.3(6) . . . . ?
C01D S8 C01X C02B -81.2(7) . . . . ?
C01D C011 C015 S5 -176.1(5) . . . . ?
C01D C011 C015 C01U 3.3(10) . . . . ?
C01D C01V C021 C01U -1.0(11) . . . . ?
C01D C01V C021 C02A 179.0(7) . . . . ?
C01E S7 C014 C01A -82.8(7) . . . . ?
C01E S7 C014 C01B 96.7(6) . . . . ?
C01E C018 C01X S8 179.7(5) . . . . ?
C01E C018 C01X C02B -0.8(11) . . . . ?
C01E C02C C02L C02B 1.8(13) . . . . ?
C01E C02C C02L C03O 179.7(9) . . . . ?
C01F S2 C02E C020 -98.4(6) . . . . ?
C01F S2 C02E C027 83.6(7) . . . . ?
C01F C00Y C012 S1 179.4(5) . . . . ?
C01F C00Y C012 C01S -5.3(11) . . . . ?
C01F C01Y C023 C01S -1.2(13) . . . . ?
C01F C01Y C023 C02Y 176.6(9) . . . . ?
C01G S4 C01T C01R 84.1(6) . . . . ?
C01G S4 C01T C022 -94.8(6) . . . . ?
C01I C01M C01N S6 -179.1(6) . . . . ?
C01I C01M C01N C01B 1.5(11) . . . . ?
C01K C01W C022 O1 -178.3(7) . . . . ?
C01K C01W C022 C01T 3.7(11) . . . . ?
C01K C026 C03M C03B -62.9(11) . . . . ?
C01K C026 C03M C03L 174.4(8) . . . . ?
C01K C026 C03M C03P 55.6(11) . . . . ?
C01L C01H C01Q C010 -3.1(11) . . . . ?
C01L C01H C02P C02X 21.4(12) . . . . ?
C01L C01H C02P C03H -100.6(10) . . . . ?
C01L C01H C02P C03U 136.2(9) . . . . ?
C01M C01I C02I C031 66.5(10) . . . . ?
C01M C01I C02I C035 -50.3(11) . . . . ?
C01M C01I C02I C03V -173.5(10) . . . . ?
C01N S6 C019 C00X 96.5(6) . . . . ?
C01N S6 C019 C01P -82.9(6) . . . . ?
C01P C01O C02N C02J -3.8(12) . . . . ?
C01P C01O C02N C036 -125.5(8) . . . . ?
C01P C01O C02N C037 115.2(9) . . . . ?
C01Q C010 C017 O5 -178.6(6) . . . . ?
C01Q C010 C017 C01G 1.4(10) . . . . ?
C01Q C01H C01L C01G 2.1(12) . . . . ?
C01Q C01H C02P C02X -161.7(8) . . . . ?
C01Q C01H C02P C03H 76.4(10) . . . . ?
C01Q C01H C02P C03U -46.8(11) . . . . ?
C01R C01T C022 O1 178.3(7) . . . . ?
C01R C01T C022 C01W -3.6(11) . . . . ?
C01R C026 C03M C03B 115.8(10) . . . . ?
C01R C026 C03M C03L -6.9(13) . . . . ?
C01R C026 C03M C03P -125.8(9) . . . . ?
C01S C023 C02Y C048 -38.0(15) . . . . ?
C01S C023 C02Y C04A 78.3(13) . . . . ?
C01S C023 C02Y C13 -178.8(11) . . . . ?
C01T S4 C01G C017 102.0(6) . . . . ?
C01T S4 C01G C01L -74.7(6) . . . . ?
C01T C01R C026 C01K -1.5(12) . . . . ?
C01T C01R C026 C03M 179.8(8) . . . . ?
C01U C021 C02A C02Z -173.8(8) . . . . ?
C01U C021 C02A C03A -53.7(10) . . . . ?
C01U C021 C02A C03N 66.6(11) . . . . ?
C01V C021 C02A C02Z 6.1(12) . . . . ?
C01V C021 C02A C03A 126.3(9) . . . . ?
C01V C021 C02A C03N -113.5(10) . . . . ?
C01W S1 C012 C00Y -96.1(6) . . . . ?
C01W S1 C012 C01S 88.5(7) . . . . ?
C01W C01K C026 C01R 1.6(12) . . . . ?
C01W C01K C026 C03M -179.7(8) . . . . ?
C01X S8 C01D C011 -93.4(6) . . . . ?
C01X S8 C01D C01V 87.9(6) . . . . ?
C01X C018 C01E S7 177.5(5) . . . . ?
C01X C018 C01E C02C 2.2(10) . . . . ?
C01X C02B C02L C02C -0.4(14) . . . . ?
C01X C02B C02L C03O -178.1(9) . . . . ?
C01Y C023 C02Y C048 144.4(11) . . . . ?
C01Y C023 C02Y C04A -99.3(12) . . . . ?
C01Y C023 C02Y C13 3.6(16) . . . . ?
O22 C03E C03I C03C -149.0(12) . . . . ?
O22 C03E C03I C03D 28.1(17) . . . . ?
C024 C02G C03F C03J -175.7(11) . . . . ?
C024 C02G C03R C043 -179.6(10) . . . . ?
C025 C02F C02T C02W -1.2(15) . . . . ?
C025 C02Q C032 C02W -1.1(15) . . . . ?
C026 C01K C01W S1 178.7(6) . . . . ?
C026 C01K C01W C022 -2.8(12) . . . . ?
C026 C01R C01T S4 -176.2(6) . . . . ?
C026 C01R C01T C022 2.7(12) . . . . ?
C027 C02D C030 C039 -178.0(9) . . . . ?
C027 C02D C030 C03Y 62.6(11) . . . . ?
C027 C02D C030 C03Z -57.4(12) . . . . ?
C028 C02D C030 C039 1.4(13) . . . . ?
C028 C02D C030 C03Y -118.0(10) . . . . ?
C028 C02D C030 C03Z 122.0(10) . . . . ?
C029 S3 C010 C017 -100.4(6) . . . . ?
C029 S3 C010 C01Q 76.4(6) . . . . ?
C029 C020 C02E S2 -179.7(5) . . . . ?
C029 C020 C02E C027 -1.7(11) . . . . ?
C029 C028 C02D C027 0.7(12) . . . . ?
C029 C028 C02D C030 -178.7(8) . . . . ?
C02B C02L C03O C041 -7.1(16) . . . . ?
C02B C02L C03O C046 109.5(15) . . . . ?
C02B C02L C03O C1 -125.4(13) . . . . ?
C02C C02L C03O C041 175.1(10) . . . . ?
C02C C02L C03O C046 -68.2(16) . . . . ?
C02C C02L C03O C1 56.9(15) . . . . ?
C02D C027 C02E S2 179.5(6) . . . . ?
C02D C027 C02E C020 1.6(12) . . . . ?
C02D C028 C029 S3 176.7(6) . . . . ?
C02D C028 C029 C020 -1.1(12) . . . . ?
C02E S2 C01F C00Y 93.3(6) . . . . ?
C02E S2 C01F C01Y -86.2(7) . . . . ?
C02E C020 C029 S3 -176.3(5) . . . . ?
C02E C020 C029 C028 1.5(11) . . . . ?
C02E C027 C02D C028 -1.0(12) . . . . ?
C02E C027 C02D C030 178.4(8) . . . . ?
C02F C025 C02K O23 -26.2(12) . . . . ?
C02F C025 C02K O24 152.6(9) . . . . ?
C02F C025 C02Q C032 -1.8(14) . . . . ?
C02F C02T C02W C032 -1.8(15) . . . . ?
C02F C02T C02W C03E -178.7(9) . . . . ?
C02G C03F C03J C03S -6(2) . . . . ?
C02G C03R C043 C03S -3.9(18) . . . . ?
C02H C02V C03D C03I 1.4(15) . . . . ?
C02H C033 C03C C03I 1.0(16) . . . . ?
C02I C01I C01M C01N -179.5(8) . . . . ?
C02K C025 C02F C02T -179.8(8) . . . . ?
C02K C025 C02Q C032 -179.0(9) . . . . ?
C02M C034 C03Q C03T 2(2) . . . . ?
C02M C038 C03G C03T 1(2) . . . . ?
C02N C01O C01P C019 -177.2(7) . . . . ?
C02O C02M C034 C03Q 179.8(11) . . . . ?
C02O C02M C038 C03G 178.5(11) . . . . ?
C02P C01H C01L C01G 179.2(7) . . . . ?
C02P C01H C01Q C010 179.8(7) . . . . ?
C02Q C025 C02F C02T 2.9(14) . . . . ?
C02Q C025 C02K O23 151.0(8) . . . . ?
C02Q C025 C02K O24 -30.2(12) . . . . ?
C02S C02H C02V C03D 177.9(9) . . . . ?
C02S C02H C033 C03C -179.1(9) . . . . ?
C02T C02W C032 C02Q 2.8(15) . . . . ?
C02T C02W C03E O22 22.4(16) . . . . ?
C02T C02W C03E C03I -155.5(10) . . . . ?
C02V C02H C02S O8 26.7(12) . . . . ?
C02V C02H C02S O21 -155.1(9) . . . . ?
C02V C02H C033 C03C 0.6(15) . . . . ?
C02V C03D C03I C03C 0.2(16) . . . . ?
C02V C03D C03I C03E -177.0(10) . . . . ?
C02W C03E C03I C03C 29.0(16) . . . . ?
C02W C03E C03I C03D -153.9(10) . . . . ?
C032 C02W C03E O22 -154.3(11) . . . . ?
C032 C02W C03E C03I 27.7(16) . . . . ?
C033 C02H C02S O8 -153.6(9) . . . . ?
C033 C02H C02S O21 24.5(13) . . . . ?
C033 C02H C02V C03D -1.8(14) . . . . ?
C033 C03C C03I C03D -1.4(16) . . . . ?
C033 C03C C03I C03E 175.8(10) . . . . ?
C034 C02M C02O O14 27.8(15) . . . . ?
C034 C02M C02O O18 -153.2(11) . . . . ?
C034 C02M C038 C03G -1.6(18) . . . . ?
C034 C03Q C03T C03G -2(2) . . . . ?
C034 C03Q C03T C044 168.6(15) . . . . ?
C038 C02M C02O O14 -152.3(10) . . . . ?
C038 C02M C02O O18 26.7(15) . . . . ?
C038 C02M C034 C03Q -0.1(18) . . . . ?
C038 C03G C03T C03Q 0(2) . . . . ?
C038 C03G C03T C044 -170.1(15) . . . . ?
C03E C02W C032 C02Q 179.6(10) . . . . ?
C03F C02G C03R C043 -1.2(17) . . . . ?
C03F C03J C03S C043 0(2) . . . . ?
C03F C03J C03S C044 -169.4(13) . . . . ?
C03G C03T C044 O19 150.2(18) . . . . ?
C03G C03T C044 C03S -17(3) . . . . ?
C03J C03S C043 C03R 4(2) . . . . ?
C03J C03S C044 O19 137.4(19) . . . . ?
C03J C03S C044 C03T -56(2) . . . . ?
C03Q C03T C044 O19 -20(3) . . . . ?
C03Q C03T C044 C03S 172.7(16) . . . . ?
C03R C02G C03F C03J 6.1(18) . . . . ?
C043 C03S C044 O19 -33(3) . . . . ?
C043 C03S C044 C03T 134.3(17) . . . . ?
C044 C03S C043 C03R 173.8(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1248 electrons were 
found in a volume of 5788Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
13[H2O], 2.25[H2O] per Asymmetric Unit 
which account for 1220 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 158.4 0.0 ?
2 0.000 0.000 0.500 158.4 0.0 ?
3 -0.414 0.203 0.250 1069.0 267.7 '26 H2O'
4 -0.739 0.297 0.750 1069.0 259.8 '26 H2O'
5 -0.199 0.354 0.005 88.1 22.2 '2.25 H2O'
6 0.199 0.354 0.495 88.1 22.2 '2.25 H2O'
7 0.199 0.646 -0.005 88.1 22.2 '2.25 H2O'
8 -0.199 0.646 0.505 88.1 22.2 '2.25 H2O'
9 -0.930 0.797 0.750 1069.0 259.8 '26 H2O'
10 -0.727 0.703 0.250 1069.0 267.7 '26 H2O'
11 0.206 0.180 0.051 22.4 0.0 ?
12 0.206 0.820 0.551 22.4 0.0 ?
13 0.301 0.146 0.505 88.1 22.2 '2.25 H2O'
14 0.301 0.854 0.005 88.1 22.2 '2.25 H2O'
15 0.294 0.320 0.949 22.4 0.0 ?
16 0.294 0.680 0.449 22.4 0.0 ?
17 0.500 0.500 0.000 158.4 0.0 ?
18 0.500 0.500 0.500 158.4 0.0 ?
19 0.699 0.146 -0.005 88.1 22.2 '2.25 H2O'
20 0.699 0.854 0.495 88.1 22.2 '2.25 H2O'
21 0.706 0.320 0.551 22.4 0.0 ?
22 0.706 0.680 0.051 22.4 0.0 ?
23 0.794 0.180 0.449 22.4 0.0 ?
24 0.794 0.820 0.949 22.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_lixl                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted poorly at higher resolution. Even a large 
crystal did not diffract well.
;
_vrf_PLAT220_lixl                
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.7 Ratio 
RESPONSE: It is due to the disorder.
;
_vrf_PLAT242_lixl                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         O9 Check 
RESPONSE: It is due to the disorder.
;
_vrf_PLAT420_lixl                
;
PROBLEM: D-H Bond Without Acceptor  O26      --H26      .     Please Check 
RESPONSE: It is due to the disorder.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_lixl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2226313'
loop_
_audit_author_name
_audit_author_address
'Wuping Liao'
;Changchun institute of applied chemistry, CAS
China
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C59 H63 N O11.5 S4 Tb2), C3 H7 N O'
_chemical_formula_sum            'C121 H133 N3 O24 S8 Tb4'
_chemical_formula_weight         2905.46
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.1485(7)
_cell_length_b                   19.6598(6)
_cell_length_c                   21.4502(7)
_cell_angle_alpha                90.609(2)
_cell_angle_beta                 111.829(2)
_cell_angle_gamma                90.189(2)
_cell_volume                     7495.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9684
_cell_measurement_temperature    179.0
_cell_measurement_theta_max      54.776
_cell_measurement_theta_min      2.248
_shelx_estimated_absorpt_T_max   0.417
_shelx_estimated_absorpt_T_min   0.318
_exptl_absorpt_coefficient_mu    10.602
_exptl_absorpt_correction_T_max  0.346
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            145719
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        55.090
_diffrn_reflns_theta_max         55.090
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      179.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13587
_reflns_number_total             18629
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.109
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1481
_refine_ls_number_reflns         18629
_refine_ls_number_restraints     666
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+51.8190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1552
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C115-O25
 1.22 with sigma of 0.02
 C115-N1
 1.36 with sigma of 0.02
 N1-C117
 1.46 with sigma of 0.02
 N1-C29
 1.45 with sigma of 0.02
 C119-C111
 1.53 with sigma of 0.02
 C111-C59
 1.53 with sigma of 0.02
 C111-C15
 1.53 with sigma of 0.02
 O7-H7
 0.87 with sigma of 0.01
 O15-H15
 0.87 with sigma of 0.01
 C115-C29
 2.46 with sigma of 0.04
 C115-C117
 2.45 with sigma of 0.04
 C47-H15
 1.918902 with sigma of 0.02
 Tb4-H15
 2.909672 with sigma of 0.02
 C41-H7
 1.915512 with sigma of 0.02
 Tb2-H7
 2.935463 with sigma of 0.02
 N1-C29 \\sim N1-C117
 with sigma of 0.02
 C111-C119 \\sim C111-C15 \\sim C111-C59
 with sigma of 0.02
 C119-C15 \\sim C119-C59 \\sim C15-C59
 with sigma of 0.02
3. Restrained planarity
 C115, O25, N1, C29, C117
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C8 \\sim C63 \\sim C21 \\sim C99 \\sim C89 \\sim C2 \\sim C111: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
C5 \\sim C97 \\sim C55 \\sim C57 \\sim C107: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3.8A
C61 \\sim C83 \\sim C13 \\sim C45 \\sim C53: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3.8A
C42 \\sim C82 \\sim C81 \\sim C11 \\sim C39 \\sim C27 \\sim C105 \\sim C113
\\sim C109: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
C1 \\sim C64 \\sim C75 \\sim C5 \\sim C9 \\sim C94 \\sim C97 \\sim C55 \\sim
C57 \\sim C107: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
C115 \\sim O25 \\sim N1 \\sim C29 \\sim C117: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C99 \\sim C111 \\sim C59 \\sim C15 \\sim C119: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 3.8A
5. Rigid body (RIGU) restrains
 C115, O25, N1, C29, C117
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6.a Riding coordinates:
 C15(H3A,H3B,H3C)
6.b Aromatic/amide H refined with riding coordinates:
 C10(H015), C24(H01D), C26(H01E), C30(H01G), C34(H01J), C36(H01K), C40(H01M),
 C54(H01T), C56(H01U), C62(H01X), C66(H01Z), C72(H022), C80(H026), C88(H02A),
 C90(H02B), C92(H02C), C96(H02E), C102(H02H), C104(H02I), C110(H02L),
 C116(H02O), C120(H02Q), C121(H02R), C31(H02T), C65(H02W), C33(H02X), C67(H02Y),
  C69(H030), C9(H033), C75(H036), C39(H039), C81(H3), C21(H4), C89(H6),
 C115(H5A)
6.c Idealised Me refined as rotating group:
 C71(H03,H,HA), C73(H03A,H03B,H03C), C19(H1,HB,HC), C77(H03D,H03E,H03F),
 C79(H2,HD,HE), C41(H03G,H03H,H03I), C87(H5,HF,HG), C45(H03J,H03K,H03L),
 C91(H03M,H03N,H03O), C23(H03P,H03Q,H03R), C93(H03S,H03T,H03U), C47(H8,HH,HI),
 C95(H9,HJ,HK), C3(H03V,H03W,H03X), C49(H03Y,HL,HM), C25(H10,HN,HO), C101(H11,
 HP,HQ), C51(H03Z,HR,HS), C13(H04A,H04B,H04C), C105(H04M,H04N,H04O), C53(H04D,
 H04E,H04F), C107(H04G,H04H,H04I), C109(H04P,H04Q,H04R), C55(H04J,H04K,H04L),
 C7(H04S,H04T,H04U), C113(H9A,H9B,H9C), C57(H29A,H29B,H29C), C29(H7A,H7B,H7C),
 C117(H6A,H6B,H6C), C59(H4A,H4B,H4C), C119(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Tb2 Tb 1.62478(3) 0.99149(2) 0.59068(3) 0.03803(16) Uani 1 1 d D . . . .
Tb4 Tb 0.87457(3) 0.49123(2) 0.91029(3) 0.03732(16) Uani 1 1 d D . . . .
Tb3 Tb 0.97597(3) 0.62982(2) 1.01996(3) 0.03903(16) Uani 1 1 d . . . . .
Tb1 Tb 1.47479(3) 0.87033(2) 0.51449(3) 0.04024(16) Uani 1 1 d . . . . .
S005 S 1.63790(13) 1.01846(11) 0.73001(12) 0.0432(6) Uani 1 1 d . . . . .
S006 S 0.85998(13) 0.52056(11) 0.77142(11) 0.0419(6) Uani 1 1 d . . . . .
S007 S 1.09508(13) 0.34227(11) 0.88297(12) 0.0448(6) Uani 1 1 d . . . . .
S008 S 1.40157(13) 0.83940(11) 0.60864(12) 0.0460(6) Uani 1 1 d . . . . .
S009 S 1.24480(13) 1.04580(11) 0.44444(12) 0.0464(6) Uani 1 1 d . . . . .
S00A S 1.48010(14) 1.22536(11) 0.56925(13) 0.0492(6) Uani 1 1 d . . . . .
S00B S 1.01966(15) 0.72678(11) 0.93813(13) 0.0530(7) Uani 1 1 d . . . . .
S00C S 1.25381(14) 0.54842(12) 1.05294(12) 0.0498(6) Uani 1 1 d . . . . .
O4 O 1.3703(3) 0.9449(3) 0.5000(3) 0.0409(15) Uani 1 1 d . . . . .
O9 O 1.1290(3) 0.4451(3) 0.9962(3) 0.0414(15) Uani 1 1 d . . . . .
O13 O 1.1001(3) 0.6084(3) 1.0242(3) 0.0409(15) Uani 1 1 d . . . . .
O20 O 0.9582(3) 1.2787(3) 0.9131(3) 0.0485(16) Uani 1 1 d . . . . .
O2 O 1.4007(3) 1.1064(3) 0.4798(3) 0.0403(15) Uani 1 1 d . . . . .
O12 O 0.9347(3) 0.5943(3) 0.9032(3) 0.0432(15) Uani 1 1 d . . . . .
O11 O 0.9618(3) 0.4294(3) 0.8783(3) 0.0392(14) Uani 1 1 d . . . . .
O14 O 0.7933(3) 0.4131(3) 0.8310(3) 0.0465(16) Uani 1 1 d . . . . .
O5 O 1.5353(3) 0.9283(3) 0.6183(3) 0.0439(15) Uani 1 1 d . . . . .
O1 O 1.5630(3) 1.0927(3) 0.6007(3) 0.0440(15) Uani 1 1 d . . . . .
O10 O 1.000000 0.500000 1.000000 0.048(2) Uani 1 2 d S . P . .
O7 O 1.7266(4) 1.0698(3) 0.6431(3) 0.0503(16) Uani 1 1 d D . . . .
H7 H 1.724(3) 1.1112(17) 0.628(3) 0.075 Uiso 1 1 d D U . . .
O8 O 1.7040(3) 0.9124(3) 0.6672(3) 0.0464(16) Uani 1 1 d . . . . .
O23 O 1.4611(4) 0.2215(3) 0.4210(3) 0.0526(17) Uani 1 1 d . . . . .
O3 O 1.500000 1.000000 0.500000 0.044(2) Uani 1 2 d S . P . .
O15 O 0.7718(4) 0.5674(3) 0.8604(3) 0.0482(16) Uani 1 1 d D . . . .
H15 H 0.770(3) 0.603(3) 0.884(2) 0.072 Uiso 1 1 d D U . . .
O16 O 0.8810(4) 0.7060(3) 0.9740(3) 0.0521(17) Uani 1 1 d . . . . .
O6 O 1.3788(4) 0.7957(3) 0.4637(3) 0.0561(18) Uani 1 1 d . . . . .
O21 O 1.2585(4) 0.8109(3) 0.4028(4) 0.0591(18) Uani 1 1 d . . . . .
O17 O 0.7623(4) 0.6884(3) 0.9047(4) 0.0617(19) Uani 1 1 d . . . . .
O22 O 1.1995(4) 0.4637(3) 0.4229(4) 0.0635(19) Uani 1 1 d . . . . .
O18 O 0.6993(4) 1.0345(3) 0.9248(4) 0.067(2) Uani 1 1 d . . . . .
N00Z N 1.7452(4) 0.8205(3) 0.7332(4) 0.047(2) Uani 1 1 d . . . . .
N010 N 0.7481(4) 0.3198(4) 0.7655(4) 0.052(2) Uani 1 1 d . . . . .
C011 C 1.3164(6) 0.9391(5) 0.5249(5) 0.052(2) Uani 1 1 d . U . . .
C012 C 0.9784(5) 0.4308(4) 0.8233(4) 0.035(2) Uani 1 1 d . . . . .
C013 C 1.4596(5) 0.8893(4) 0.6782(4) 0.040(2) Uani 1 1 d . . . . .
C014 C 1.1817(6) 0.4406(6) 0.9705(6) 0.071(2) Uani 1 1 d . U . . .
C015 C 0.8557(5) 1.1821(4) 0.9247(5) 0.043(2) Uani 1 1 d . . . . .
H015 H 0.851250 1.227937 0.937187 0.052 Uiso 1 1 calc R U . . .
C016 C 1.5969(5) 1.1019(4) 0.7192(5) 0.043(2) Uani 1 1 d . . . . .
C017 C 0.7774(6) 0.9417(5) 0.9276(5) 0.054(3) Uani 1 1 d . . . . .
C018 C 1.5638(5) 1.1267(4) 0.6554(5) 0.042(2) Uani 1 1 d . . . . .
O24 O 1.5098(6) 0.2951(4) 0.3701(5) 0.109(4) Uani 1 1 d . . . . .
C01A C 1.4134(6) 0.3333(4) 0.4047(5) 0.046(2) Uani 1 1 d . . . . .
C01B C 1.3588(5) 1.1390(4) 0.5090(5) 0.042(2) Uani 1 1 d . . . . .
C01C C 0.9340(5) 0.6300(4) 0.8502(5) 0.044(2) Uani 1 1 d . . . . .
C01D C 1.3485(6) 0.5848(4) 0.4573(6) 0.060(3) Uani 1 1 d . . . . .
H01D H 1.389813 0.555124 0.476845 0.071 Uiso 1 1 calc R U . . .
C01E C 0.8973(5) 0.6422(5) 0.7294(4) 0.043(2) Uani 1 1 d . . . . .
H01E H 0.870690 0.623971 0.685698 0.052 Uiso 1 1 calc R U . . .
C01F C 1.5615(5) 0.9674(4) 0.7314(4) 0.037(2) Uani 1 1 d . . . . .
C01G C 1.3590(6) 0.3183(4) 0.4296(5) 0.049(3) Uani 1 1 d . . . . .
H01G H 1.354151 0.272994 0.442557 0.059 Uiso 1 1 calc R U . . .
C01H C 1.0386(5) 0.3938(4) 0.8175(4) 0.043(2) Uani 1 1 d . . . . .
O19 O 1.0050(6) 1.2036(4) 0.8621(5) 0.108(4) Uani 1 1 d . . . . .
C01J C 0.9570(6) 0.4768(5) 0.7120(5) 0.054(3) Uani 1 1 d . . . . .
H01J H 0.928526 0.505842 0.676634 0.064 Uiso 1 1 calc R U . . .
C01K C 1.4443(6) 0.8896(5) 0.7366(5) 0.055(3) Uani 1 1 d . . . . .
H01K H 1.404314 0.861957 0.738411 0.066 Uiso 1 1 calc R U . . .
C01L C 0.9381(5) 0.4719(4) 0.7687(5) 0.043(2) Uani 1 1 d . . . . .
C01M C 0.7309(6) 0.8261(5) 0.9045(5) 0.057(3) Uani 1 1 d . . . . .
H01M H 0.690338 0.795120 0.884666 0.068 Uiso 1 1 calc R U . . .
C01N C 1.1390(6) 0.6395(6) 0.9928(5) 0.062(2) Uani 1 1 d . U . . .
C01O C 0.9002(5) 0.6043(4) 0.7845(5) 0.042(2) Uani 1 1 d . . . . .
C01P C 1.2854(5) 1.1186(4) 0.4980(5) 0.042(2) Uani 1 1 d . . . . .
C01Q C 1.5278(5) 1.1906(4) 0.6498(5) 0.045(2) Uani 1 1 d . . . . .
C01R C 1.5207(5) 0.9281(4) 0.6745(5) 0.047(2) Uani 1 1 d . . . . .
C01S C 0.9102(6) 1.1659(4) 0.8993(4) 0.047(2) Uani 1 1 d . . . . .
C01T C 1.5432(5) 0.9680(5) 0.7881(5) 0.047(2) Uani 1 1 d . . . . .
H01T H 1.571630 0.996250 0.825156 0.057 Uiso 1 1 calc R U . . .
C01U C 1.2422(6) 1.1532(5) 0.5261(5) 0.051(3) Uani 1 1 d . . . . .
H01U H 1.192428 1.137378 0.517215 0.061 Uiso 1 1 calc R U . . .
C01V C 0.9314(5) 0.7055(5) 0.7351(5) 0.049(3) Uani 1 1 d . . . . .
C01W C 0.9686(5) 0.6945(4) 0.8561(5) 0.046(2) Uani 1 1 d . . . . .
C01X C 0.7978(6) 0.3515(5) 0.8158(5) 0.046(2) Uani 1 1 d . . . . .
H01X H 0.840546 0.326693 0.843124 0.056 Uiso 1 1 calc R U . . .
C01Y C 1.3208(6) 0.8926(5) 0.5758(5) 0.053(2) Uani 1 1 d . U . . .
C01Z C 1.5996(5) 1.1378(5) 0.7766(5) 0.052(3) Uani 1 1 d . . . . .
H01Z H 1.624975 1.118839 0.819658 0.062 Uiso 1 1 calc R U . . .
C020 C 1.2754(6) 0.5584(5) 0.4238(5) 0.054(3) Uani 1 1 d . . . . .
C021 C 0.8145(6) 1.0666(4) 0.9148(5) 0.050(3) Uani 1 1 d . . . . .
C022 C 0.8482(6) 0.9158(4) 0.9604(5) 0.056(3) Uani 1 1 d . . . . .
H022 H 0.889311 0.946406 0.979961 0.067 Uiso 1 1 calc R U . . .
C023 C 0.7594(6) 1.0153(5) 0.9221(5) 0.052(3) Uani 1 1 d . . . . .
C024 C 1.2996(6) 0.6984(5) 0.4324(5) 0.052(3) Uani 1 1 d . . . . .
C025 C 1.3860(6) 1.1948(5) 0.5519(5) 0.054(3) Uani 1 1 d . . . . .
C026 C 1.3112(6) 0.3674(5) 0.4361(5) 0.051(3) Uani 1 1 d . . . . .
H026 H 1.274948 0.356100 0.454932 0.061 Uiso 1 1 calc R U . . .
C027 C 1.2125(6) 0.6188(6) 1.0001(5) 0.065(2) Uani 1 1 d . U . . .
C028 C 0.8028(6) 0.8015(4) 0.9367(5) 0.050(3) Uani 1 1 d . . . . .
C029 C 1.3154(6) 0.4335(4) 0.4155(5) 0.055(3) Uani 1 1 d . . . . .
C02A C 0.8079(6) 1.1335(4) 0.9324(5) 0.048(3) Uani 1 1 d . . . . .
H02A H 0.770593 1.145757 0.949608 0.058 Uiso 1 1 calc R U . . .
C02B C 1.6966(6) 0.8521(5) 0.6825(5) 0.050(3) Uani 1 1 d . . . . .
H02B H 1.652693 0.827856 0.655321 0.060 Uiso 1 1 calc R U . . .
C02C C 1.5309(6) 1.2258(5) 0.7077(6) 0.056(3) Uani 1 1 d . . . . .
H02C H 1.507753 1.269122 0.702785 0.067 Uiso 1 1 calc R U . . .
C02D C 1.2532(6) 0.9810(5) 0.5035(5) 0.052(2) Uani 1 1 d . U . . .
C02E C 0.9663(5) 0.7302(5) 0.8005(5) 0.053(3) Uani 1 1 d . . . . .
H02E H 0.989549 0.773862 0.807068 0.063 Uiso 1 1 calc R U . . .
C02F C 1.2675(6) 1.2090(5) 0.5661(5) 0.054(3) Uani 1 1 d . . . . .
C02G C 1.3132(6) 0.7741(5) 0.4334(5) 0.049(2) Uani 1 1 d . . . . .
C02H C 0.7173(6) 0.8953(5) 0.9006(5) 0.058(3) Uani 1 1 d . . . . .
H02H H 0.667340 0.911400 0.879720 0.070 Uiso 1 1 calc R U . . .
C02I C 1.0548(6) 0.3995(5) 0.7597(6) 0.060(3) Uani 1 1 d . . . . .
H02I H 1.095318 0.373645 0.756736 0.071 Uiso 1 1 calc R U . . .
C02J C 1.1112(6) 0.6953(5) 0.9518(5) 0.055(3) Uani 1 1 d . . . . .
C02K C 0.9629(6) 1.2199(5) 0.8914(5) 0.057(3) Uani 1 1 d . . . . .
C02L C 1.2290(6) 0.6720(4) 0.4010(5) 0.057(3) Uani 1 1 d . . . . .
H02L H 1.187946 0.701890 0.381170 0.068 Uiso 1 1 calc R U . . .
C02M C 1.4659(7) 0.2806(5) 0.3979(5) 0.059(3) Uani 1 1 d . . . . .
C02N C 1.4857(6) 0.9293(6) 0.7930(5) 0.059(3) Uani 1 1 d . . . . .
C02O C 1.3594(6) 0.6550(5) 0.4612(5) 0.060(3) Uani 1 1 d . . . . .
H02O H 1.408443 0.673368 0.483854 0.072 Uiso 1 1 calc R U . . .
C02P C 1.2596(7) 0.4843(5) 0.4204(5) 0.058(3) Uani 1 1 d . . . . .
C02Q C 1.3692(6) 0.4487(5) 0.3887(5) 0.058(3) Uani 1 1 d . . . . .
H02Q H 1.373409 0.493786 0.374907 0.070 Uiso 1 1 calc R U . . .
C02R C 1.3402(7) 1.2291(5) 0.5789(5) 0.058(3) Uani 1 1 d . . . . .
H02R H 1.359889 1.267610 0.607135 0.070 Uiso 1 1 calc R U . . .
C02S C 1.5654(6) 1.2011(6) 0.7713(6) 0.065(3) Uani 1 1 d . U . . .
C02T C 1.4165(6) 0.3992(5) 0.3818(5) 0.057(3) Uani 1 1 d . . . . .
H02T H 1.451453 0.409871 0.361473 0.068 Uiso 1 1 calc R U . . .
C02U C 1.1767(7) 0.3940(6) 0.9186(6) 0.079(2) Uani 1 1 d . U . . .
C02V C 1.2457(7) 0.4836(6) 0.9938(6) 0.081(2) Uani 1 1 d . U . . .
C02W C 0.8611(6) 0.8469(5) 0.9655(5) 0.059(3) Uani 1 1 d . . . . .
H02W H 0.910559 0.830636 0.988941 0.071 Uiso 1 1 calc R U . . .
C02X C 0.9159(6) 1.0987(5) 0.8810(5) 0.060(3) Uani 1 1 d . . . . .
H02X H 0.952699 1.086483 0.863090 0.071 Uiso 1 1 calc R U . . .
C02Y C 1.2160(6) 0.6023(5) 0.3975(6) 0.058(3) Uani 1 1 d . . . . .
H02Y H 1.166203 0.584934 0.376916 0.070 Uiso 1 1 calc R U . . .
C02Z C 1.0151(6) 0.4410(6) 0.7057(5) 0.064(3) Uani 1 1 d . . . . .
C030 C 0.8678(6) 1.0496(5) 0.8891(6) 0.061(3) Uani 1 1 d . . . . .
H030 H 0.871913 1.003724 0.876635 0.073 Uiso 1 1 calc R U . . .
C031 C 0.8167(7) 0.7263(5) 0.9384(5) 0.053(3) Uani 1 1 d . . . . .
C032 C 0.7562(7) 0.2483(5) 0.7528(5) 0.069(3) Uani 1 1 d . . . . .
H03 H 0.804803 0.232272 0.784225 0.103 Uiso 1 1 calc R U . . .
H H 0.753729 0.242014 0.706627 0.103 Uiso 1 1 calc R U . . .
HA H 0.715523 0.222313 0.758920 0.103 Uiso 1 1 calc R U . . .
C033 C 1.1948(6) 0.9715(6) 0.5268(6) 0.067(2) Uani 1 1 d . U . . .
H033 H 1.151234 0.998938 0.508969 0.080 Uiso 1 1 calc R U . . .
C034 C 1.7345(6) 0.7489(5) 0.7461(6) 0.068(3) Uani 1 1 d . . . . .
H03A H 1.688078 0.731520 0.711499 0.102 Uiso 1 1 calc R U . . .
H03B H 1.730944 0.744969 0.790351 0.102 Uiso 1 1 calc R U . . .
H03C H 1.777333 0.722440 0.745117 0.102 Uiso 1 1 calc R U . . .
C035 C 0.9294(6) 0.7453(5) 0.6739(5) 0.056(3) Uani 1 1 d . . . . .
C036 C 1.2627(6) 0.8844(6) 0.5994(6) 0.067(2) Uani 1 1 d . U . . .
H036 H 1.267320 0.851335 0.632624 0.080 Uiso 1 1 calc R U . . .
C037 C 0.8478(6) 0.7631(6) 0.6309(5) 0.071(3) Uani 1 1 d . . . . .
H1 H 0.816514 0.721893 0.621798 0.106 Uiso 1 1 calc R U . . .
HB H 0.845798 0.782541 0.588416 0.106 Uiso 1 1 calc R U . . .
HC H 0.828911 0.796390 0.655102 0.106 Uiso 1 1 calc R U . . .
C038 C 1.8124(6) 0.8561(5) 0.7768(5) 0.062(3) Uani 1 1 d . . . . .
H03D H 1.825588 0.891829 0.751435 0.092 Uiso 1 1 calc R U . . .
H03E H 1.854031 0.823903 0.793566 0.092 Uiso 1 1 calc R U . . .
H03F H 1.803116 0.876705 0.814760 0.092 Uiso 1 1 calc R U . . .
C039 C 1.1521(7) 0.7276(7) 0.9190(6) 0.087(2) Uani 1 1 d . U . . .
H039 H 1.129671 0.764248 0.890064 0.105 Uiso 1 1 calc R U . . .
C03A C 0.6807(6) 0.3559(5) 0.7238(5) 0.066(3) Uani 1 1 d . . . . .
H2 H 0.674833 0.396961 0.747729 0.099 Uiso 1 1 calc R U . . .
HD H 0.636565 0.326342 0.714243 0.099 Uiso 1 1 calc R U . . .
HE H 0.685470 0.368815 0.681563 0.099 Uiso 1 1 calc R U . . .
C03B C 1.1977(6) 0.9237(6) 0.5752(6) 0.069(2) Uani 1 1 d . U . . .
C03C C 1.2529(7) 0.6516(7) 0.9670(6) 0.087(2) Uani 1 1 d . U . . .
H3 H 1.301204 0.635441 0.971410 0.104 Uiso 1 1 calc R U . . .
C03D C 1.7946(7) 1.0635(6) 0.7007(6) 0.086(4) Uani 1 1 d D . . . .
H03G H 1.837188 1.058447 0.686251 0.129 Uiso 1 1 calc R U . . .
H03H H 1.791062 1.023358 0.726188 0.129 Uiso 1 1 calc R U . . .
H03I H 1.802007 1.104224 0.729214 0.129 Uiso 1 1 calc R U . . .
C03E C 1.5694(7) 1.2414(6) 0.8348(6) 0.074(3) Uani 1 1 d . U . . .
C03F C 1.2331(7) 0.3898(7) 0.8930(7) 0.090(2) Uani 1 1 d . U . . .
H4 H 1.227047 0.358554 0.857214 0.108 Uiso 1 1 calc R U . . .
C03G C 1.4672(6) 0.9275(7) 0.8565(6) 0.074(3) Uani 1 1 d . . . . .
C03H C 1.2187(7) 1.2541(7) 0.5943(6) 0.078(4) Uani 1 1 d . . . . .
C03I C 0.9729(7) 0.8114(6) 0.6922(6) 0.095(5) Uani 1 1 d . . . . .
H5 H 0.952216 0.839921 0.718834 0.142 Uiso 1 1 calc R U . . .
HF H 0.968914 0.835212 0.651152 0.142 Uiso 1 1 calc R U . . .
HG H 1.025911 0.801960 0.718574 0.142 Uiso 1 1 calc R U . . .
C03J C 1.2226(7) 0.7088(7) 0.9269(6) 0.088(2) Uani 1 1 d . U . . .
C03K C 1.3032(7) 0.4768(7) 0.9692(7) 0.090(2) Uani 1 1 d . U . . .
H6 H 1.346906 0.504618 0.987652 0.108 Uiso 1 1 calc R U . . .
C03L C 1.6505(8) 1.2681(7) 0.8706(6) 0.094(4) Uani 1 1 d . U . . .
H03J H 1.685632 1.230066 0.879369 0.140 Uiso 1 1 calc R U . . .
H03K H 1.655116 1.290046 0.913220 0.140 Uiso 1 1 calc R U . . .
H03L H 1.662182 1.301215 0.842000 0.140 Uiso 1 1 calc R U . . .
C03M C 1.3831(8) 0.9367(8) 0.8380(7) 0.110(5) Uani 1 1 d . . . . .
H03M H 1.365893 0.975372 0.807844 0.165 Uiso 1 1 calc R U . . .
H03N H 1.372760 0.945209 0.878874 0.165 Uiso 1 1 calc R U . . .
H03O H 1.356434 0.895339 0.815490 0.165 Uiso 1 1 calc R U . . .
C03N C 1.5089(9) 0.9839(8) 0.9081(6) 0.112(6) Uani 1 1 d . . . . .
H03P H 1.563319 0.979085 0.920354 0.169 Uiso 1 1 calc R U . . .
H03Q H 1.496646 0.979688 0.948357 0.169 Uiso 1 1 calc R U . . .
H03R H 1.493237 1.028657 0.888187 0.169 Uiso 1 1 calc R U . . .
C03O C 1.1419(8) 1.2209(7) 0.5785(7) 0.103(5) Uani 1 1 d . . . . .
H03S H 1.117500 1.213337 0.529939 0.154 Uiso 1 1 calc R U . . .
H03T H 1.110611 1.250809 0.593980 0.154 Uiso 1 1 calc R U . . .
H03U H 1.148154 1.177227 0.601508 0.154 Uiso 1 1 calc R U . . .
C03P C 0.7036(7) 0.5624(6) 0.8024(6) 0.090(4) Uani 1 1 d D . . . .
H8 H 0.707079 0.592025 0.767238 0.135 Uiso 1 1 calc R U . . .
HH H 0.661194 0.576439 0.814504 0.135 Uiso 1 1 calc R U . . .
HI H 0.695930 0.515205 0.785903 0.135 Uiso 1 1 calc R U . . .
C03Q C 0.9617(9) 0.7014(7) 0.6333(7) 0.106(5) Uani 1 1 d . . . . .
H9 H 1.012536 0.687135 0.661739 0.160 Uiso 1 1 calc R U . . .
HJ H 0.964020 0.727358 0.595354 0.160 Uiso 1 1 calc R U . . .
HK H 0.929711 0.661063 0.616386 0.160 Uiso 1 1 calc R U . . .
C03R C 1.2071(8) 1.3254(6) 0.5617(8) 0.106(5) Uani 1 1 d . . . . .
H03V H 1.255581 1.349253 0.575300 0.160 Uiso 1 1 calc R U . . .
H03W H 1.172612 1.351714 0.576618 0.160 Uiso 1 1 calc R U . . .
H03X H 1.185665 1.320287 0.512713 0.160 Uiso 1 1 calc R U . . .
C03S C 1.1321(7) 0.9130(7) 0.6012(7) 0.085(3) Uani 1 1 d . U . . .
C03T C 1.4903(8) 0.8573(7) 0.8910(7) 0.103(5) Uani 1 1 d . . . . .
H03Y H 1.460587 0.821159 0.860893 0.155 Uiso 1 1 calc R U . . .
HL H 1.480995 0.856936 0.932929 0.155 Uiso 1 1 calc R U . . .
HM H 1.543890 0.849719 0.900816 0.155 Uiso 1 1 calc R U . . .
C03U C 1.2984(7) 0.4293(7) 0.9174(7) 0.096(2) Uani 1 1 d . U . . .
C03W C 0.9944(10) 0.5015(9) 0.5974(7) 0.141(8) Uani 1 1 d . . . . .
H10 H 0.941223 0.488375 0.576637 0.212 Uiso 1 1 calc R U . . .
HN H 1.014718 0.509163 0.562350 0.212 Uiso 1 1 calc R U . . .
HO H 0.999096 0.543462 0.623863 0.212 Uiso 1 1 calc R U . . .
C03X C 1.1202(10) 0.4545(11) 0.6623(9) 0.166(9) Uani 1 1 d . . . . .
H11 H 1.136866 0.495090 0.691099 0.249 Uiso 1 1 calc R U . . .
HP H 1.131813 0.459996 0.621876 0.249 Uiso 1 1 calc R U . . .
HQ H 1.146196 0.414505 0.686854 0.249 Uiso 1 1 calc R U . . .
C03Y C 1.2563(9) 1.2619(8) 0.6697(7) 0.115(5) Uani 1 1 d . . . . .
H03Z H 1.258463 1.217510 0.690706 0.173 Uiso 1 1 calc R U . . .
HR H 1.227427 1.293508 0.686189 0.173 Uiso 1 1 calc R U . . .
HS H 1.307519 1.279742 0.681197 0.173 Uiso 1 1 calc R U . . .
C03Z C 1.0378(10) 0.4454(8) 0.6429(7) 0.106(5) Uani 1 1 d . . . . .
C042 C 1.5511(9) 1.1948(7) 0.8822(7) 0.105(4) Uani 1 1 d . U . . .
H04A H 1.498861 1.178849 0.861154 0.158 Uiso 1 1 calc R U . . .
H04B H 1.557606 1.219533 0.923880 0.158 Uiso 1 1 calc R U . . .
H04C H 1.584882 1.155621 0.892266 0.158 Uiso 1 1 calc R U . . .
C044 C 1.3440(8) 0.7201(8) 0.9067(8) 0.116(4) Uani 1 1 d . U . . .
H04M H 1.370389 0.712671 0.954842 0.174 Uiso 1 1 calc R U . . .
H04N H 1.374123 0.750534 0.890464 0.174 Uiso 1 1 calc R U . . .
H04O H 1.336550 0.676507 0.882463 0.174 Uiso 1 1 calc R U . . .
C045 C 1.5199(9) 1.3015(7) 0.8184(7) 0.116(4) Uani 1 1 d . U . . .
H04D H 1.531463 1.329640 0.786023 0.174 Uiso 1 1 calc R U . . .
H04E H 1.528185 1.328154 0.859466 0.174 Uiso 1 1 calc R U . . .
H04F H 1.467204 1.286544 0.798965 0.174 Uiso 1 1 calc R U . . .
C047 C 1.1583(8) 0.8911(8) 0.6700(7) 0.110(4) Uani 1 1 d . U . . .
H04G H 1.181150 0.846062 0.673435 0.165 Uiso 1 1 calc R U . . .
H04H H 1.115793 0.888699 0.684910 0.165 Uiso 1 1 calc R U . . .
H04I H 1.195829 0.923619 0.698543 0.165 Uiso 1 1 calc R U . . .
C048 C 1.2684(9) 0.7522(9) 0.8946(8) 0.112(3) Uani 1 1 d . U . . .
C04A C 1.2274(9) 0.7623(9) 0.8239(8) 0.129(4) Uani 1 1 d . U . . .
H04P H 1.205168 0.719002 0.802550 0.194 Uiso 1 1 calc R U . . .
H04Q H 1.261755 0.779344 0.803229 0.194 Uiso 1 1 calc R U . . .
H04R H 1.187389 0.795482 0.817886 0.194 Uiso 1 1 calc R U . . .
C04C C 1.0670(8) 0.9456(9) 0.5676(8) 0.127(4) Uani 1 1 d . U . . .
H04J H 1.073200 0.994256 0.578900 0.191 Uiso 1 1 calc R U . . .
H04K H 1.026777 0.926846 0.580346 0.191 Uiso 1 1 calc R U . . .
H04L H 1.053759 0.939321 0.519142 0.191 Uiso 1 1 calc R U . . .
C1 C 1.3639(8) 0.4145(7) 0.8974(7) 0.112(3) Uani 1 1 d D U . . .
C04F C 1.0146(12) 0.3760(10) 0.6050(8) 0.155(8) Uani 1 1 d . . . . .
H04S H 1.039935 0.338979 0.635059 0.232 Uiso 1 1 calc R U . . .
H04T H 1.029148 0.375429 0.565760 0.232 Uiso 1 1 calc R U . . .
H04U H 0.959947 0.369803 0.590228 0.232 Uiso 1 1 calc R U . . .
C9 C 1.2880(10) 0.8253(9) 0.9336(8) 0.138(4) Uani 1 1 d . U . . .
H9A H 1.243649 0.854583 0.917154 0.207 Uiso 1 1 calc R U . . .
H9B H 1.329716 0.846988 0.925080 0.207 Uiso 1 1 calc R U . . .
H9C H 1.302368 0.818528 0.981917 0.207 Uiso 1 1 calc R U . . .
C29 C 1.0986(9) 0.8383(9) 0.5673(9) 0.136(4) Uani 1 1 d . U . . .
H29A H 1.073810 0.842776 0.518556 0.204 Uiso 1 1 calc R U . . .
H29B H 1.062087 0.821854 0.585925 0.204 Uiso 1 1 calc R U . . .
H29C H 1.139943 0.805803 0.577371 0.204 Uiso 1 1 calc R U . . .
C5 C 1.2617(11) 1.0739(10) 0.6912(11) 0.198(8) Uani 1 1 d D U . . .
H5A H 1.239575 1.047067 0.651520 0.237 Uiso 1 1 calc R U . . .
O25 O 1.2165(14) 1.0959(12) 0.7191(14) 0.342(13) Uani 1 1 d D U . . .
N1 N 1.3393(10) 1.0850(7) 0.7126(8) 0.160(6) Uani 1 1 d D U . . .
C7 C 1.3788(9) 1.0623(8) 0.6702(9) 0.140(5) Uani 1 1 d D U . . .
H7A H 1.395014 1.101919 0.651599 0.209 Uiso 1 1 calc R U . . .
H7B H 1.345108 1.033818 0.633523 0.209 Uiso 1 1 calc R U . . .
H7C H 1.422838 1.035904 0.696966 0.209 Uiso 1 1 calc R U . . .
C6 C 1.3758(13) 1.1239(11) 0.7748(10) 0.212(9) Uani 1 1 d D U . . .
H6A H 1.406102 1.093288 0.810210 0.318 Uiso 1 1 calc R U . . .
H6B H 1.337354 1.145366 0.788250 0.318 Uiso 1 1 calc R U . . .
H6C H 1.408286 1.159028 0.767591 0.318 Uiso 1 1 calc R U . . .
C4 C 1.3399(8) 0.3901(8) 0.8262(7) 0.140(4) Uani 1 1 d D U . . .
H4A H 1.318536 0.344206 0.822176 0.209 Uiso 1 1 calc R U . . .
H4B H 1.383549 0.389328 0.812759 0.209 Uiso 1 1 calc R U . . .
H4C H 1.301915 0.420922 0.796961 0.209 Uiso 1 1 calc R U . . .
C2 C 1.4194(9) 0.4690(9) 0.9094(9) 0.165(5) Uani 1 1 d D U . . .
H2A H 1.393575 0.512049 0.893452 0.248 Uiso 1 1 calc R U . . .
H2B H 1.452626 0.458777 0.885138 0.248 Uiso 1 1 calc R U . . .
H2C H 1.449259 0.472832 0.957587 0.248 Uiso 1 1 calc R U . . .
C3 C 1.4092(11) 0.3554(9) 0.9388(9) 0.192(6) Uani 1 1 d D U . . .
H3A H 1.459938 0.371370 0.966478 0.288 Uiso 1 1 d R U . . .
H3B H 1.384148 0.338110 0.967868 0.288 Uiso 1 1 d R U . . .
H3C H 1.412488 0.318910 0.908528 0.288 Uiso 1 1 d R U . . .


_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
Tb2 Tb1 3.6020(7) . ?
Tb2 Tb1 3.6152(7) 2_876 ?
Tb2 S005 2.947(2) . ?
Tb2 S009 2.957(2) 2_876 ?
Tb2 O4 2.355(6) 2_876 ?
Tb2 O2 2.369(6) 2_876 ?
Tb2 O5 2.364(6) . ?
Tb2 O1 2.368(6) . ?
Tb2 O7 2.398(6) . ?
Tb2 O8 2.373(6) . ?
Tb2 O3 2.4645(6) . ?
Tb4 Tb3 3.6277(7) . ?
Tb4 Tb3 3.6096(8) 2_767 ?
Tb4 S006 2.950(2) . ?
Tb4 S00C 2.952(2) 2_767 ?
Tb4 O9 2.375(6) 2_767 ?
Tb4 O13 2.368(6) 2_767 ?
Tb4 O12 2.362(6) . ?
Tb4 O11 2.364(6) . ?
Tb4 O14 2.374(6) . ?
Tb4 O10 2.4606(5) . ?
Tb4 O15 2.397(6) . ?
Tb3 S007 2.928(2) 2_767 ?
Tb3 S00B 2.927(2) . ?
Tb3 O9 2.404(6) 2_767 ?
Tb3 O13 2.383(5) . ?
Tb3 O20 2.338(6) 2_777 ?
Tb3 O12 2.422(6) . ?
Tb3 O11 2.380(6) 2_767 ?
Tb3 O10 2.6533(5) . ?
Tb3 O16 2.289(7) . ?
Tb1 S008 2.922(2) . ?
Tb1 S00A 2.933(2) 2_876 ?
Tb1 O4 2.412(6) . ?
Tb1 O2 2.384(6) 2_876 ?
Tb1 O5 2.370(6) . ?
Tb1 O1 2.422(6) 2_876 ?
Tb1 O23 2.343(6) 2_866 ?
Tb1 O3 2.6360(5) . ?
Tb1 O6 2.275(6) . ?
S005 C016 1.801(9) . ?
S005 C01F 1.780(8) . ?
S006 C01L 1.797(9) . ?
S006 C01O 1.790(9) . ?
S007 C01H 1.754(9) . ?
S007 C02U 1.773(11) . ?
S008 C013 1.775(9) . ?
S008 C01Y 1.788(10) . ?
S009 C01P 1.807(9) . ?
S009 C02D 1.771(9) . ?
S00A C01Q 1.773(10) . ?
S00A C025 1.799(11) . ?
S00B C01W 1.775(10) . ?
S00B C02J 1.780(11) . ?
S00C C027 1.788(12) . ?
S00C C02V 1.753(11) . ?
O4 C011 1.331(11) . ?
O9 C014 1.321(11) . ?
O13 C01N 1.327(10) . ?
O20 C02K 1.260(12) . ?
O2 C01B 1.347(10) . ?
O12 C01C 1.337(10) . ?
O11 C012 1.333(10) . ?
O14 C01X 1.263(10) . ?
O5 C01R 1.334(11) . ?
O1 C018 1.338(10) . ?
O7 H7 0.874(9) . ?
O7 C03D 1.429(12) . ?
O8 C02B 1.255(11) . ?
O23 C02M 1.284(11) . ?
O15 H15 0.874(10) . ?
O15 C03P 1.432(13) . ?
O16 C031 1.253(12) . ?
O6 C02G 1.251(11) . ?
O21 C02G 1.248(11) . ?
O17 C031 1.259(12) . ?
O22 C02P 1.237(12) . ?
O18 C023 1.234(12) . ?
N00Z C02B 1.303(12) . ?
N00Z C034 1.465(11) . ?
N00Z C038 1.452(12) . ?
N010 C01X 1.295(12) . ?
N010 C032 1.448(11) . ?
N010 C03A 1.460(12) . ?
C011 C01Y 1.411(13) . ?
C011 C02D 1.398(13) . ?
C012 C01H 1.408(12) . ?
C012 C01L 1.405(12) . ?
C013 C01K 1.389(13) . ?
C013 C01R 1.423(12) . ?
C014 C02U 1.410(14) . ?
C014 C02V 1.414(15) . ?
C015 H015 0.9500 . ?
C015 C01S 1.380(13) . ?
C015 C02A 1.374(12) . ?
C016 C018 1.372(12) . ?
C016 C01Z 1.397(12) . ?
C017 C022 1.377(14) . ?
C017 C023 1.485(13) . ?
C017 C02H 1.407(13) . ?
C018 C01Q 1.420(12) . ?
O24 C02M 1.231(13) . ?
C01A C01G 1.369(13) . ?
C01A C02M 1.490(14) . ?
C01A C02T 1.399(13) . ?
C01B C01P 1.393(13) . ?
C01B C025 1.393(13) . ?
C01C C01O 1.402(13) . ?
C01C C01W 1.411(12) . ?
C01D H01D 0.9500 . ?
C01D C020 1.409(14) . ?
C01D C02O 1.393(13) . ?
C01E H01E 0.9500 . ?
C01E C01O 1.389(12) . ?
C01E C01V 1.387(12) . ?
C01F C01R 1.402(13) . ?
C01F C01T 1.387(12) . ?
C01G H01G 0.9500 . ?
C01G C026 1.375(13) . ?
C01H C02I 1.390(13) . ?
O19 C02K 1.231(13) . ?
C01J H01J 0.9500 . ?
C01J C01L 1.396(13) . ?
C01J C02Z 1.366(14) . ?
C01K H01K 0.9500 . ?
C01K C02N 1.401(14) . ?
C01M H01M 0.9500 . ?
C01M C028 1.383(13) . ?
C01M C02H 1.382(13) . ?
C01N C027 1.418(15) . ?
C01N C02J 1.392(14) . ?
C01P C01U 1.369(13) . ?
C01Q C02C 1.397(13) . ?
C01S C02K 1.516(13) . ?
C01S C02X 1.390(13) . ?
C01T H01T 0.9500 . ?
C01T C02N 1.373(13) . ?
C01U H01U 0.9500 . ?
C01U C02F 1.358(13) . ?
C01V C02E 1.390(13) . ?
C01V C035 1.522(13) . ?
C01W C02E 1.378(13) . ?
C01X H01X 0.9500 . ?
C01Y C036 1.392(14) . ?
C01Z H01Z 0.9500 . ?
C01Z C02S 1.395(14) . ?
C020 C02P 1.483(13) . ?
C020 C02Y 1.378(13) . ?
C021 C023 1.506(14) . ?
C021 C02A 1.383(12) . ?
C021 C030 1.370(14) . ?
C022 H022 0.9500 . ?
C022 C02W 1.376(13) . ?
C024 C02G 1.510(13) . ?
C024 C02L 1.365(13) . ?
C024 C02O 1.382(14) . ?
C025 C02R 1.390(14) . ?
C026 H026 0.9500 . ?
C026 C029 1.388(12) . ?
C027 C03C 1.391(14) . ?
C028 C02W 1.376(13) . ?
C028 C031 1.502(13) . ?
C029 C02P 1.496(14) . ?
C029 C02Q 1.387(14) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C02S 1.369(14) . ?
C02D C033 1.397(14) . ?
C02E H02E 0.9500 . ?
C02F C02R 1.370(14) . ?
C02F C03H 1.561(15) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02Z 1.398(14) . ?
C02J C039 1.388(14) . ?
C02L H02L 0.9500 . ?
C02L C02Y 1.388(13) . ?
C02N C03G 1.530(15) . ?
C02O H02O 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02Q C02T 1.374(14) . ?
C02R H02R 0.9500 . ?
C02S C03E 1.545(14) . ?
C02T H02T 0.9500 . ?
C02U C03F 1.385(15) . ?
C02V C03K 1.393(15) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C030 1.389(14) . ?
C02Y H02Y 0.9500 . ?
C02Z C03Z 1.564(16) . ?
C030 H030 0.9500 . ?
C032 H03 0.9800 . ?
C032 H 0.9800 . ?
C032 HA 0.9800 . ?
C033 H033 0.9500 . ?
C033 C03B 1.394(14) . ?
C034 H03A 0.9800 . ?
C034 H03B 0.9800 . ?
C034 H03C 0.9800 . ?
C035 C037 1.534(14) . ?
C035 C03I 1.509(15) . ?
C035 C03Q 1.510(16) . ?
C036 H036 0.9500 . ?
C036 C03B 1.395(15) . ?
C037 H1 0.9800 . ?
C037 HB 0.9800 . ?
C037 HC 0.9800 . ?
C038 H03D 0.9800 . ?
C038 H03E 0.9800 . ?
C038 H03F 0.9800 . ?
C039 H039 0.9500 . ?
C039 C03J 1.350(18) . ?
C03A H2 0.9800 . ?
C03A HD 0.9800 . ?
C03A HE 0.9800 . ?
C03B C03S 1.566(16) . ?
C03C H3 0.9500 . ?
C03C C03J 1.414(18) . ?
C03D H03G 0.9800 . ?
C03D H03H 0.9800 . ?
C03D H03I 0.9800 . ?
C03E C03L 1.542(17) . ?
C03E C042 1.510(18) . ?
C03E C045 1.479(16) . ?
C03F H4 0.9500 . ?
C03F C03U 1.392(16) . ?
C03G C03M 1.519(17) . ?
C03G C03N 1.550(17) . ?
C03G C03T 1.559(17) . ?
C03H C03O 1.524(18) . ?
C03H C03R 1.553(17) . ?
C03H C03Y 1.513(17) . ?
C03I H5 0.9800 . ?
C03I HF 0.9800 . ?
C03I HG 0.9800 . ?
C03J C048 1.560(17) . ?
C03K H6 0.9500 . ?
C03K C03U 1.420(16) . ?
C03L H03J 0.9800 . ?
C03L H03K 0.9800 . ?
C03L H03L 0.9800 . ?
C03M H03M 0.9800 . ?
C03M H03N 0.9800 . ?
C03M H03O 0.9800 . ?
C03N H03P 0.9800 . ?
C03N H03Q 0.9800 . ?
C03N H03R 0.9800 . ?
C03O H03S 0.9800 . ?
C03O H03T 0.9800 . ?
C03O H03U 0.9800 . ?
C03P H8 0.9800 . ?
C03P HH 0.9800 . ?
C03P HI 0.9800 . ?
C03Q H9 0.9800 . ?
C03Q HJ 0.9800 . ?
C03Q HK 0.9800 . ?
C03R H03V 0.9800 . ?
C03R H03W 0.9800 . ?
C03R H03X 0.9800 . ?
C03S C047 1.443(17) . ?
C03S C04C 1.354(17) . ?
C03S C29 1.65(2) . ?
C03T H03Y 0.9800 . ?
C03T HL 0.9800 . ?
C03T HM 0.9800 . ?
C03U C1 1.497(17) . ?
C03W H10 0.9800 . ?
C03W HN 0.9800 . ?
C03W HO 0.9800 . ?
C03W C03Z 1.512(18) . ?
C03X H11 0.9800 . ?
C03X HP 0.9800 . ?
C03X HQ 0.9800 . ?
C03X C03Z 1.48(2) . ?
C03Y H03Z 0.9800 . ?
C03Y HR 0.9800 . ?
C03Y HS 0.9800 . ?
C03Z C04F 1.56(2) . ?
C042 H04A 0.9800 . ?
C042 H04B 0.9800 . ?
C042 H04C 0.9800 . ?
C044 H04M 0.9800 . ?
C044 H04N 0.9800 . ?
C044 H04O 0.9800 . ?
C044 C048 1.51(2) . ?
C045 H04D 0.9800 . ?
C045 H04E 0.9800 . ?
C045 H04F 0.9800 . ?
C047 H04G 0.9800 . ?
C047 H04H 0.9800 . ?
C047 H04I 0.9800 . ?
C048 C04A 1.442(19) . ?
C048 C9 1.63(2) . ?
C04A H04P 0.9800 . ?
C04A H04Q 0.9800 . ?
C04A H04R 0.9800 . ?
C04C H04J 0.9800 . ?
C04C H04K 0.9800 . ?
C04C H04L 0.9800 . ?
C1 C4 1.495(11) . ?
C1 C2 1.458(12) . ?
C1 C3 1.532(12) . ?
C04F H04S 0.9800 . ?
C04F H04T 0.9800 . ?
C04F H04U 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C5 H5A 0.9500 . ?
C5 O25 1.294(16) . ?
C5 N1 1.397(16) . ?
N1 C7 1.449(13) . ?
N1 C6 1.461(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9801 . ?
C3 H3C 0.9800 . ?

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
Tb1 Tb2 Tb1 93.852(17) . 2_876 ?
S005 Tb2 Tb1 109.32(5) . 2_876 ?
S005 Tb2 Tb1 108.87(5) . . ?
S005 Tb2 S009 122.60(7) . 2_876 ?
S009 Tb2 Tb1 109.20(5) 2_876 2_876 ?
S009 Tb2 Tb1 109.20(5) 2_876 . ?
O4 Tb2 Tb1 104.39(14) 2_876 . ?
O4 Tb2 Tb1 41.27(14) 2_876 2_876 ?
O4 Tb2 S005 137.06(14) 2_876 . ?
O4 Tb2 S009 68.05(15) 2_876 2_876 ?
O4 Tb2 O2 88.23(19) 2_876 2_876 ?
O4 Tb2 O5 138.3(2) 2_876 . ?
O4 Tb2 O1 78.2(2) 2_876 . ?
O4 Tb2 O7 76.7(2) 2_876 . ?
O4 Tb2 O8 135.9(2) 2_876 . ?
O4 Tb2 O3 68.30(14) 2_876 . ?
O2 Tb2 Tb1 106.11(13) 2_876 2_876 ?
O2 Tb2 Tb1 40.88(14) 2_876 . ?
O2 Tb2 S005 134.67(14) 2_876 . ?
O2 Tb2 S009 68.33(14) 2_876 2_876 ?
O2 Tb2 O7 138.5(2) 2_876 . ?
O2 Tb2 O8 80.42(19) 2_876 . ?
O2 Tb2 O3 69.57(14) 2_876 . ?
O5 Tb2 Tb1 107.03(14) . 2_876 ?
O5 Tb2 Tb1 40.53(15) . . ?
O5 Tb2 S005 68.34(15) . . ?
O5 Tb2 S009 133.88(15) . 2_876 ?
O5 Tb2 O2 74.9(2) . 2_876 ?
O5 Tb2 O1 89.2(2) . . ?
O5 Tb2 O7 139.0(2) . . ?
O5 Tb2 O8 79.2(2) . . ?
O5 Tb2 O3 70.08(14) . . ?
O1 Tb2 Tb1 104.48(14) . . ?
O1 Tb2 Tb1 41.57(14) . 2_876 ?
O1 Tb2 S005 67.84(15) . . ?
O1 Tb2 S009 136.89(15) . 2_876 ?
O1 Tb2 O2 138.1(2) . 2_876 ?
O1 Tb2 O7 76.8(2) . . ?
O1 Tb2 O8 135.2(2) . . ?
O1 Tb2 O3 68.53(14) . . ?
O7 Tb2 Tb1 178.49(15) . . ?
O7 Tb2 Tb1 87.65(14) . 2_876 ?
O7 Tb2 S005 70.71(16) . . ?
O7 Tb2 S009 70.12(17) . 2_876 ?
O7 Tb2 O3 134.47(15) . . ?
O8 Tb2 Tb1 171.79(15) . 2_876 ?
O8 Tb2 Tb1 94.35(15) . . ?
O8 Tb2 S005 67.62(15) . . ?
O8 Tb2 S009 68.17(15) . 2_876 ?
O8 Tb2 O7 84.1(2) . . ?
O8 Tb2 O3 141.39(15) . . ?
O3 Tb2 Tb1 47.038(13) . . ?
O3 Tb2 Tb1 46.813(12) . 2_876 ?
O3 Tb2 S005 118.62(5) . . ?
O3 Tb2 S009 118.78(5) . 2_876 ?
Tb3 Tb4 Tb3 94.318(17) 2_767 . ?
S006 Tb4 Tb3 108.59(5) . 2_767 ?
S006 Tb4 Tb3 109.16(5) . . ?
S006 Tb4 S00C 123.28(7) . 2_767 ?
S00C Tb4 Tb3 108.90(5) 2_767 2_767 ?
S00C Tb4 Tb3 108.72(5) 2_767 . ?
O9 Tb4 Tb3 40.93(14) 2_767 . ?
O9 Tb4 Tb3 105.20(14) 2_767 2_767 ?
O9 Tb4 S006 136.39(14) 2_767 . ?
O9 Tb4 S00C 67.86(14) 2_767 2_767 ?
O9 Tb4 O10 68.61(14) 2_767 . ?
O9 Tb4 O15 76.9(2) 2_767 . ?
O13 Tb4 Tb3 40.72(13) 2_767 2_767 ?
O13 Tb4 Tb3 107.02(14) 2_767 . ?
O13 Tb4 S006 133.87(14) 2_767 . ?
O13 Tb4 S00C 68.18(14) 2_767 2_767 ?
O13 Tb4 O9 89.70(19) 2_767 2_767 ?
O13 Tb4 O14 80.1(2) 2_767 . ?
O13 Tb4 O10 70.11(14) 2_767 . ?
O13 Tb4 O15 138.2(2) 2_767 . ?
O12 Tb4 Tb3 41.32(14) . . ?
O12 Tb4 Tb3 105.50(14) . 2_767 ?
O12 Tb4 S006 67.89(14) . . ?
O12 Tb4 S00C 135.89(15) . 2_767 ?
O12 Tb4 O9 77.18(19) . 2_767 ?
O12 Tb4 O13 139.1(2) . 2_767 ?
O12 Tb4 O11 90.42(19) . . ?
O12 Tb4 O14 134.9(2) . . ?
O12 Tb4 O10 69.05(14) . . ?
O12 Tb4 O15 76.6(2) . . ?
O11 Tb4 Tb3 107.67(14) . . ?
O11 Tb4 Tb3 40.62(14) . 2_767 ?
O11 Tb4 S006 67.98(14) . . ?
O11 Tb4 S00C 133.68(14) . 2_767 ?
O11 Tb4 O9 139.1(2) . 2_767 ?
O11 Tb4 O13 74.49(18) . 2_767 ?
O11 Tb4 O14 79.1(2) . . ?
O11 Tb4 O10 70.55(14) . . ?
O11 Tb4 O15 138.3(2) . . ?
O14 Tb4 Tb3 94.57(15) . 2_767 ?
O14 Tb4 Tb3 171.11(15) . . ?
O14 Tb4 S006 67.52(15) . . ?
O14 Tb4 S00C 68.52(15) . 2_767 ?
O14 Tb4 O9 135.9(2) . 2_767 ?
O14 Tb4 O10 141.88(15) . . ?
O14 Tb4 O15 82.7(2) . . ?
O10 Tb4 Tb3 47.314(12) . 2_767 ?
O10 Tb4 Tb3 47.005(12) . . ?
O10 Tb4 S006 118.41(5) . . ?
O10 Tb4 S00C 118.31(5) . 2_767 ?
O15 Tb4 Tb3 88.45(14) . . ?
O15 Tb4 Tb3 177.24(14) . 2_767 ?
O15 Tb4 S006 70.39(16) . . ?
O15 Tb4 S00C 70.11(17) . 2_767 ?
O15 Tb4 O10 135.45(14) . . ?
Tb4 Tb3 Tb4 85.682(17) 2_767 . ?
S007 Tb3 Tb4 109.42(5) 2_767 2_767 ?
S007 Tb3 Tb4 108.51(5) 2_767 . ?
S00B Tb3 Tb4 107.58(5) . . ?
S00B Tb3 Tb4 109.07(6) . 2_767 ?
S00B Tb3 S007 128.27(7) . 2_767 ?
O9 Tb3 Tb4 40.33(13) 2_767 . ?
O9 Tb3 Tb4 98.36(13) 2_767 2_767 ?
O9 Tb3 S007 68.18(14) 2_767 2_767 ?
O9 Tb3 S00B 136.32(15) 2_767 . ?
O9 Tb3 O12 75.50(19) 2_767 . ?
O9 Tb3 O10 65.02(13) 2_767 . ?
O13 Tb3 Tb4 40.40(14) . 2_767 ?
O13 Tb3 Tb4 100.18(13) . . ?
O13 Tb3 S007 136.55(15) . 2_767 ?
O13 Tb3 S00B 68.77(15) . . ?
O13 Tb3 O9 131.60(19) . 2_767 ?
O13 Tb3 O12 85.8(2) . . ?
O13 Tb3 O10 66.60(13) . . ?
O20 Tb3 Tb4 177.70(16) 2_777 . ?
O20 Tb3 Tb4 95.09(15) 2_777 2_767 ?
O20 Tb3 S007 73.29(16) 2_777 2_767 ?
O20 Tb3 S00B 70.11(16) 2_777 . ?
O20 Tb3 O9 141.5(2) 2_777 2_767 ?
O20 Tb3 O13 79.1(2) 2_777 . ?
O20 Tb3 O12 137.6(2) 2_777 . ?
O20 Tb3 O11 81.1(2) 2_777 2_767 ?
O20 Tb3 O10 138.02(15) 2_777 . ?
O12 Tb3 Tb4 40.08(13) . . ?
O12 Tb3 Tb4 98.50(14) . 2_767 ?
O12 Tb3 S007 136.54(15) . 2_767 ?
O12 Tb3 S00B 67.51(14) . . ?
O12 Tb3 O10 65.01(13) . . ?
O11 Tb3 Tb4 40.29(13) 2_767 2_767 ?
O11 Tb3 Tb4 100.80(13) 2_767 . ?
O11 Tb3 S007 69.24(14) 2_767 2_767 ?
O11 Tb3 S00B 136.16(15) 2_767 . ?
O11 Tb3 O9 86.20(19) 2_767 2_767 ?
O11 Tb3 O13 73.91(19) 2_767 . ?
O11 Tb3 O12 131.97(18) 2_767 . ?
O11 Tb3 O10 66.99(13) 2_767 . ?
O10 Tb3 Tb4 42.974(11) . 2_767 ?
O10 Tb3 Tb4 42.708(11) . . ?
O10 Tb3 S007 116.31(5) . 2_767 ?
O10 Tb3 S00B 115.39(5) . . ?
O16 Tb3 Tb4 93.64(15) . . ?
O16 Tb3 Tb4 179.04(16) . 2_767 ?
O16 Tb3 S007 71.42(17) . 2_767 ?
O16 Tb3 S00B 70.49(18) . . ?
O16 Tb3 O9 81.5(2) . 2_767 ?
O16 Tb3 O13 139.2(2) . . ?
O16 Tb3 O20 85.6(2) . 2_777 ?
O16 Tb3 O12 80.5(2) . . ?
O16 Tb3 O11 140.6(2) . 2_767 ?
O16 Tb3 O10 136.34(15) . . ?
Tb2 Tb1 Tb2 86.148(17) . 2_876 ?
S008 Tb1 Tb2 109.44(5) . . ?
S008 Tb1 Tb2 108.45(5) . 2_876 ?
S008 Tb1 S00A 127.83(7) . 2_876 ?
S00A Tb1 Tb2 107.94(5) 2_876 2_876 ?
S00A Tb1 Tb2 109.07(5) 2_876 . ?
O4 Tb1 Tb2 40.10(13) . 2_876 ?
O4 Tb1 Tb2 98.17(13) . . ?
O4 Tb1 S008 68.36(14) . . ?
O4 Tb1 S00A 136.83(15) . 2_876 ?
O4 Tb1 O1 76.1(2) . 2_876 ?
O4 Tb1 O3 64.69(13) . . ?
O2 Tb1 Tb2 100.03(13) 2_876 2_876 ?
O2 Tb1 Tb2 40.57(14) 2_876 . ?
O2 Tb1 S008 137.11(15) 2_876 . ?
O2 Tb1 S00A 68.54(15) 2_876 2_876 ?
O2 Tb1 O4 131.13(18) 2_876 . ?
O2 Tb1 O1 84.6(2) 2_876 2_876 ?
O2 Tb1 O3 66.45(13) 2_876 . ?
O5 Tb1 Tb2 100.95(14) . 2_876 ?
O5 Tb1 Tb2 40.40(14) . . ?
O5 Tb1 S008 69.12(15) . . ?
O5 Tb1 S00A 136.15(15) . 2_876 ?
O5 Tb1 O4 85.8(2) . . ?
O5 Tb1 O2 74.6(2) . 2_876 ?
O5 Tb1 O1 131.94(19) . 2_876 ?
O5 Tb1 O3 67.04(13) . . ?
O1 Tb1 Tb2 40.43(13) 2_876 2_876 ?
O1 Tb1 Tb2 98.29(13) 2_876 . ?
O1 Tb1 S008 137.19(15) 2_876 . ?
O1 Tb1 S00A 67.52(14) 2_876 2_876 ?
O1 Tb1 O3 64.95(13) 2_876 . ?
O23 Tb1 Tb2 94.98(15) 2_866 . ?
O23 Tb1 Tb2 177.85(16) 2_866 2_876 ?
O23 Tb1 S008 72.91(17) 2_866 . ?
O23 Tb1 S00A 69.96(17) 2_866 2_876 ?
O23 Tb1 O4 141.3(2) 2_866 . ?
O23 Tb1 O2 79.7(2) 2_866 2_876 ?
O23 Tb1 O5 81.1(2) 2_866 . ?
O23 Tb1 O1 137.5(2) 2_866 2_876 ?
O23 Tb1 O3 138.12(15) 2_866 . ?
O3 Tb1 Tb2 42.977(11) . 2_876 ?
O3 Tb1 Tb2 43.172(11) . . ?
O3 Tb1 S008 116.39(5) . . ?
O3 Tb1 S00A 115.75(5) . 2_876 ?
O6 Tb1 Tb2 92.32(16) . 2_876 ?
O6 Tb1 Tb2 178.35(17) . . ?
O6 Tb1 S008 71.63(18) . . ?
O6 Tb1 S00A 70.81(18) . 2_876 ?
O6 Tb1 O4 81.0(2) . . ?
O6 Tb1 O2 139.4(2) . 2_876 ?
O6 Tb1 O5 140.7(2) . . ?
O6 Tb1 O1 80.1(2) . 2_876 ?
O6 Tb1 O23 86.5(2) . 2_866 ?
O6 Tb1 O3 135.29(16) . . ?
C016 S005 Tb2 98.9(3) . . ?
C01F S005 Tb2 99.3(3) . . ?
C01F S005 C016 101.2(4) . . ?
C01L S006 Tb4 98.9(3) . . ?
C01O S006 Tb4 99.0(3) . . ?
C01O S006 C01L 100.4(4) . . ?
C01H S007 Tb3 98.7(3) . 2_767 ?
C01H S007 C02U 101.2(6) . . ?
C02U S007 Tb3 99.1(3) . 2_767 ?
C013 S008 Tb1 98.9(3) . . ?
C013 S008 C01Y 100.9(4) . . ?
C01Y S008 Tb1 99.7(3) . . ?
C01P S009 Tb2 98.7(3) . 2_876 ?
C02D S009 Tb2 98.1(3) . 2_876 ?
C02D S009 C01P 102.3(4) . . ?
C01Q S00A Tb1 100.5(3) . 2_876 ?
C01Q S00A C025 100.7(4) . . ?
C025 S00A Tb1 99.5(3) . 2_876 ?
C01W S00B Tb3 101.1(3) . . ?
C01W S00B C02J 100.8(5) . . ?
C02J S00B Tb3 98.8(3) . . ?
C027 S00C Tb4 99.2(3) . 2_767 ?
C02V S00C Tb4 98.4(4) . 2_767 ?
C02V S00C C027 101.8(6) . . ?
Tb2 O4 Tb1 98.6(2) 2_876 . ?
C011 O4 Tb2 130.8(5) . 2_876 ?
C011 O4 Tb1 128.7(5) . . ?
Tb4 O9 Tb3 98.7(2) 2_767 2_767 ?
C014 O9 Tb4 130.7(6) . 2_767 ?
C014 O9 Tb3 128.9(6) . 2_767 ?
Tb4 O13 Tb3 98.9(2) 2_767 . ?
C01N O13 Tb4 131.2(6) . 2_767 ?
C01N O13 Tb3 129.6(6) . . ?
C02K O20 Tb3 145.7(7) . 2_777 ?
Tb2 O2 Tb1 98.6(2) 2_876 2_876 ?
C01B O2 Tb2 131.3(5) . 2_876 ?
C01B O2 Tb1 130.1(5) . 2_876 ?
Tb4 O12 Tb3 98.6(2) . . ?
C01C O12 Tb4 131.3(6) . . ?
C01C O12 Tb3 128.9(5) . . ?
Tb4 O11 Tb3 99.1(2) . 2_767 ?
C012 O11 Tb4 132.0(5) . . ?
C012 O11 Tb3 128.6(5) . 2_767 ?
C01X O14 Tb4 134.9(6) . . ?
Tb2 O5 Tb1 99.1(2) . . ?
C01R O5 Tb2 130.3(6) . . ?
C01R O5 Tb1 130.5(5) . . ?
Tb2 O1 Tb1 98.0(2) . 2_876 ?
C018 O1 Tb2 130.4(5) . . ?
C018 O1 Tb1 130.0(5) . 2_876 ?
Tb4 O10 Tb4 180.0 2_767 . ?
Tb4 O10 Tb3 90.289(17) 2_767 2_767 ?
Tb4 O10 Tb3 89.711(17) 2_767 . ?
Tb4 O10 Tb3 90.287(17) . . ?
Tb4 O10 Tb3 89.712(17) . 2_767 ?
Tb3 O10 Tb3 180.0 . 2_767 ?
Tb2 O7 H7 119.5(15) . . ?
C03D O7 Tb2 131.5(6) . . ?
C03D O7 H7 108.9(16) . . ?
C02B O8 Tb2 134.9(6) . . ?
C02M O23 Tb1 146.9(7) . 2_866 ?
Tb2 O3 Tb2 180.0 . 2_876 ?
Tb2 O3 Tb1 90.209(17) 2_876 . ?
Tb2 O3 Tb1 89.790(17) 2_876 2_876 ?
Tb2 O3 Tb1 89.790(17) . . ?
Tb2 O3 Tb1 90.211(17) . 2_876 ?
Tb1 O3 Tb1 180.0 2_876 . ?
Tb4 O15 H15 117.1(16) . . ?
C03P O15 Tb4 133.2(6) . . ?
C03P O15 H15 108.8(16) . . ?
C031 O16 Tb3 157.5(6) . . ?
C02G O6 Tb1 159.4(6) . . ?
C02B N00Z C034 121.4(9) . . ?
C02B N00Z C038 119.5(8) . . ?
C038 N00Z C034 119.1(8) . . ?
C01X N010 C032 121.0(9) . . ?
C01X N010 C03A 119.0(8) . . ?
C032 N010 C03A 119.9(8) . . ?
O4 C011 C01Y 122.4(9) . . ?
O4 C011 C02D 121.5(8) . . ?
C02D C011 C01Y 116.1(9) . . ?
O11 C012 C01H 122.4(8) . . ?
O11 C012 C01L 121.1(8) . . ?
C01L C012 C01H 116.4(8) . . ?
C01K C013 S008 118.7(7) . . ?
C01K C013 C01R 120.4(9) . . ?
C01R C013 S008 120.9(7) . . ?
O9 C014 C02U 122.2(9) . . ?
O9 C014 C02V 120.7(9) . . ?
C02U C014 C02V 117.0(9) . . ?
C01S C015 H015 119.3 . . ?
C02A C015 H015 119.3 . . ?
C02A C015 C01S 121.5(8) . . ?
C018 C016 S005 118.8(7) . . ?
C018 C016 C01Z 123.3(9) . . ?
C01Z C016 S005 117.8(7) . . ?
C022 C017 C023 124.4(9) . . ?
C022 C017 C02H 117.9(9) . . ?
C02H C017 C023 117.6(9) . . ?
O1 C018 C016 123.0(8) . . ?
O1 C018 C01Q 120.9(8) . . ?
C016 C018 C01Q 116.0(8) . . ?
C01G C01A C02M 121.7(9) . . ?
C01G C01A C02T 118.4(9) . . ?
C02T C01A C02M 119.8(10) . . ?
O2 C01B C01P 121.7(8) . . ?
O2 C01B C025 122.3(8) . . ?
C025 C01B C01P 116.0(9) . . ?
O12 C01C C01O 121.6(8) . . ?
O12 C01C C01W 123.1(9) . . ?
C01O C01C C01W 115.3(8) . . ?
C020 C01D H01D 120.5 . . ?
C02O C01D H01D 120.5 . . ?
C02O C01D C020 119.0(9) . . ?
C01O C01E H01E 118.5 . . ?
C01V C01E H01E 118.5 . . ?
C01V C01E C01O 123.0(9) . . ?
C01R C01F S005 119.0(7) . . ?
C01T C01F S005 119.5(7) . . ?
C01T C01F C01R 121.5(8) . . ?
C01A C01G H01G 119.4 . . ?
C01A C01G C026 121.3(8) . . ?
C026 C01G H01G 119.4 . . ?
C012 C01H S007 121.0(7) . . ?
C02I C01H S007 119.4(8) . . ?
C02I C01H C012 119.6(9) . . ?
C01L C01J H01J 118.9 . . ?
C02Z C01J H01J 118.9 . . ?
C02Z C01J C01L 122.1(9) . . ?
C013 C01K H01K 118.8 . . ?
C013 C01K C02N 122.4(9) . . ?
C02N C01K H01K 118.8 . . ?
C012 C01L S006 119.5(7) . . ?
C01J C01L S006 118.5(7) . . ?
C01J C01L C012 122.0(8) . . ?
C028 C01M H01M 119.5 . . ?
C02H C01M H01M 119.5 . . ?
C02H C01M C028 120.9(9) . . ?
O13 C01N C027 122.0(10) . . ?
O13 C01N C02J 122.3(10) . . ?
C02J C01N C027 115.6(9) . . ?
C01C C01O S006 119.2(7) . . ?
C01E C01O S006 119.2(7) . . ?
C01E C01O C01C 121.6(8) . . ?
C01B C01P S009 119.9(7) . . ?
C01U C01P S009 118.6(8) . . ?
C01U C01P C01B 121.5(9) . . ?
C018 C01Q S00A 119.5(7) . . ?
C02C C01Q S00A 120.7(7) . . ?
C02C C01Q C018 119.9(9) . . ?
O5 C01R C013 120.6(9) . . ?
O5 C01R C01F 122.9(8) . . ?
C01F C01R C013 116.4(9) . . ?
C015 C01S C02K 121.1(9) . . ?
C015 C01S C02X 118.6(9) . . ?
C02X C01S C02K 120.2(10) . . ?
C01F C01T H01T 118.7 . . ?
C02N C01T C01F 122.7(9) . . ?
C02N C01T H01T 118.7 . . ?
C01P C01U H01U 118.6 . . ?
C02F C01U C01P 122.8(10) . . ?
C02F C01U H01U 118.6 . . ?
C01E C01V C02E 115.1(8) . . ?
C01E C01V C035 122.0(9) . . ?
C02E C01V C035 122.8(9) . . ?
C01C C01W S00B 117.7(7) . . ?
C02E C01W S00B 120.5(7) . . ?
C02E C01W C01C 121.7(9) . . ?
O14 C01X N010 124.4(10) . . ?
O14 C01X H01X 117.8 . . ?
N010 C01X H01X 117.8 . . ?
C011 C01Y S008 119.2(7) . . ?
C036 C01Y S008 118.6(8) . . ?
C036 C01Y C011 122.1(9) . . ?
C016 C01Z H01Z 119.7 . . ?
C02S C01Z C016 120.6(10) . . ?
C02S C01Z H01Z 119.7 . . ?
C01D C020 C02P 121.6(9) . . ?
C02Y C020 C01D 119.6(9) . . ?
C02Y C020 C02P 118.7(9) . . ?
C02A C021 C023 117.9(9) . . ?
C030 C021 C023 122.4(9) . . ?
C030 C021 C02A 119.7(9) . . ?
C017 C022 H022 119.1 . . ?
C02W C022 C017 121.8(9) . . ?
C02W C022 H022 119.1 . . ?
O18 C023 C017 119.3(9) . . ?
O18 C023 C021 120.0(8) . . ?
C017 C023 C021 120.7(10) . . ?
C02L C024 C02G 120.5(9) . . ?
C02L C024 C02O 119.6(9) . . ?
C02O C024 C02G 119.9(9) . . ?
C01B C025 S00A 119.5(8) . . ?
C02R C025 S00A 119.7(8) . . ?
C02R C025 C01B 120.8(10) . . ?
C01G C026 H026 119.7 . . ?
C01G C026 C029 120.6(10) . . ?
C029 C026 H026 119.7 . . ?
C01N C027 S00C 119.0(7) . . ?
C03C C027 S00C 119.3(10) . . ?
C03C C027 C01N 121.7(11) . . ?
C01M C028 C031 120.0(9) . . ?
C02W C028 C01M 119.0(8) . . ?
C02W C028 C031 121.0(10) . . ?
C026 C029 C02P 118.5(10) . . ?
C02Q C029 C026 118.4(10) . . ?
C02Q C029 C02P 123.0(8) . . ?
C015 C02A C021 119.7(9) . . ?
C015 C02A H02A 120.2 . . ?
C021 C02A H02A 120.2 . . ?
O8 C02B N00Z 124.5(10) . . ?
O8 C02B H02B 117.8 . . ?
N00Z C02B H02B 117.8 . . ?
C01Q C02C H02C 118.3 . . ?
C02S C02C C01Q 123.5(9) . . ?
C02S C02C H02C 118.3 . . ?
C011 C02D S009 120.3(7) . . ?
C033 C02D S009 118.8(8) . . ?
C033 C02D C011 120.9(9) . . ?
C01V C02E H02E 118.4 . . ?
C01W C02E C01V 123.1(9) . . ?
C01W C02E H02E 118.4 . . ?
C01U C02F C02R 116.7(9) . . ?
C01U C02F C03H 125.0(10) . . ?
C02R C02F C03H 118.2(10) . . ?
O6 C02G C024 118.0(9) . . ?
O21 C02G O6 124.3(9) . . ?
O21 C02G C024 117.7(9) . . ?
C017 C02H H02H 120.0 . . ?
C01M C02H C017 120.0(9) . . ?
C01M C02H H02H 120.0 . . ?
C01H C02I H02I 118.0 . . ?
C01H C02I C02Z 124.0(9) . . ?
C02Z C02I H02I 118.0 . . ?
C01N C02J S00B 120.5(7) . . ?
C039 C02J S00B 117.4(9) . . ?
C039 C02J C01N 122.1(11) . . ?
O20 C02K C01S 117.0(10) . . ?
O19 C02K O20 125.1(9) . . ?
O19 C02K C01S 117.8(9) . . ?
C024 C02L H02L 119.4 . . ?
C024 C02L C02Y 121.1(9) . . ?
C02Y C02L H02L 119.4 . . ?
O23 C02M C01A 116.5(10) . . ?
O24 C02M O23 124.1(10) . . ?
O24 C02M C01A 119.4(9) . . ?
C01K C02N C03G 120.5(10) . . ?
C01T C02N C01K 116.6(9) . . ?
C01T C02N C03G 122.9(10) . . ?
C01D C02O H02O 119.7 . . ?
C024 C02O C01D 120.7(10) . . ?
C024 C02O H02O 119.7 . . ?
O22 C02P C020 119.5(9) . . ?
O22 C02P C029 119.1(8) . . ?
C020 C02P C029 121.4(10) . . ?
C029 C02Q H02Q 119.7 . . ?
C02T C02Q C029 120.7(9) . . ?
C02T C02Q H02Q 119.7 . . ?
C025 C02R H02R 118.9 . . ?
C02F C02R C025 122.2(10) . . ?
C02F C02R H02R 118.9 . . ?
C01Z C02S C03E 120.7(10) . . ?
C02C C02S C01Z 116.6(9) . . ?
C02C C02S C03E 122.7(10) . . ?
C01A C02T H02T 119.8 . . ?
C02Q C02T C01A 120.5(10) . . ?
C02Q C02T H02T 119.8 . . ?
C014 C02U S007 119.6(8) . . ?
C03F C02U S007 119.3(8) . . ?
C03F C02U C014 121.1(10) . . ?
C014 C02V S00C 120.8(8) . . ?
C03K C02V S00C 118.3(9) . . ?
C03K C02V C014 120.9(10) . . ?
C022 C02W H02W 119.8 . . ?
C028 C02W C022 120.3(10) . . ?
C028 C02W H02W 119.8 . . ?
C01S C02X H02X 120.1 . . ?
C030 C02X C01S 119.8(10) . . ?
C030 C02X H02X 120.1 . . ?
C020 C02Y C02L 119.9(9) . . ?
C020 C02Y H02Y 120.0 . . ?
C02L C02Y H02Y 120.0 . . ?
C01J C02Z C02I 115.9(9) . . ?
C01J C02Z C03Z 123.4(10) . . ?
C02I C02Z C03Z 120.7(10) . . ?
C021 C030 C02X 120.7(9) . . ?
C021 C030 H030 119.6 . . ?
C02X C030 H030 119.6 . . ?
O16 C031 O17 125.0(9) . . ?
O16 C031 C028 117.6(10) . . ?
O17 C031 C028 117.4(10) . . ?
N010 C032 H03 109.5 . . ?
N010 C032 H 109.5 . . ?
N010 C032 HA 109.5 . . ?
H03 C032 H 109.5 . . ?
H03 C032 HA 109.5 . . ?
H C032 HA 109.5 . . ?
C02D C033 H033 118.6 . . ?
C03B C033 C02D 122.9(10) . . ?
C03B C033 H033 118.6 . . ?
N00Z C034 H03A 109.5 . . ?
N00Z C034 H03B 109.5 . . ?
N00Z C034 H03C 109.5 . . ?
H03A C034 H03B 109.5 . . ?
H03A C034 H03C 109.5 . . ?
H03B C034 H03C 109.5 . . ?
C01V C035 C037 109.7(8) . . ?
C03I C035 C01V 112.9(9) . . ?
C03I C035 C037 107.0(9) . . ?
C03I C035 C03Q 109.2(10) . . ?
C03Q C035 C01V 108.5(9) . . ?
C03Q C035 C037 109.5(10) . . ?
C01Y C036 H036 119.3 . . ?
C01Y C036 C03B 121.5(10) . . ?
C03B C036 H036 119.3 . . ?
C035 C037 H1 109.5 . . ?
C035 C037 HB 109.5 . . ?
C035 C037 HC 109.5 . . ?
H1 C037 HB 109.5 . . ?
H1 C037 HC 109.5 . . ?
HB C037 HC 109.5 . . ?
N00Z C038 H03D 109.5 . . ?
N00Z C038 H03E 109.5 . . ?
N00Z C038 H03F 109.5 . . ?
H03D C038 H03E 109.5 . . ?
H03D C038 H03F 109.5 . . ?
H03E C038 H03F 109.5 . . ?
C02J C039 H039 118.8 . . ?
C03J C039 C02J 122.4(13) . . ?
C03J C039 H039 118.8 . . ?
N010 C03A H2 109.5 . . ?
N010 C03A HD 109.5 . . ?
N010 C03A HE 109.5 . . ?
H2 C03A HD 109.5 . . ?
H2 C03A HE 109.5 . . ?
HD C03A HE 109.5 . . ?
C033 C03B C036 116.3(10) . . ?
C033 C03B C03S 122.8(10) . . ?
C036 C03B C03S 120.9(10) . . ?
C027 C03C H3 119.8 . . ?
C027 C03C C03J 120.4(13) . . ?
C03J C03C H3 119.8 . . ?
O7 C03D H03G 109.5 . . ?
O7 C03D H03H 109.5 . . ?
O7 C03D H03I 109.5 . . ?
H03G C03D H03H 109.5 . . ?
H03G C03D H03I 109.5 . . ?
H03H C03D H03I 109.5 . . ?
C03L C03E C02S 108.5(10) . . ?
C042 C03E C02S 109.8(10) . . ?
C042 C03E C03L 108.1(11) . . ?
C045 C03E C02S 112.2(11) . . ?
C045 C03E C03L 106.8(11) . . ?
C045 C03E C042 111.3(12) . . ?
C02U C03F H4 118.5 . . ?
C02U C03F C03U 122.9(11) . . ?
C03U C03F H4 118.5 . . ?
C02N C03G C03N 112.6(10) . . ?
C02N C03G C03T 109.3(10) . . ?
C03M C03G C02N 109.7(10) . . ?
C03M C03G C03N 108.3(11) . . ?
C03M C03G C03T 108.8(11) . . ?
C03N C03G C03T 108.1(11) . . ?
C03O C03H C02F 110.0(10) . . ?
C03O C03H C03R 108.6(11) . . ?
C03R C03H C02F 110.2(10) . . ?
C03Y C03H C02F 110.4(10) . . ?
C03Y C03H C03O 108.1(11) . . ?
C03Y C03H C03R 109.4(12) . . ?
C035 C03I H5 109.5 . . ?
C035 C03I HF 109.5 . . ?
C035 C03I HG 109.5 . . ?
H5 C03I HF 109.5 . . ?
H5 C03I HG 109.5 . . ?
HF C03I HG 109.5 . . ?
C039 C03J C03C 117.7(11) . . ?
C039 C03J C048 119.6(13) . . ?
C03C C03J C048 122.7(13) . . ?
C02V C03K H6 119.0 . . ?
C02V C03K C03U 121.9(11) . . ?
C03U C03K H6 119.0 . . ?
C03E C03L H03J 109.5 . . ?
C03E C03L H03K 109.5 . . ?
C03E C03L H03L 109.5 . . ?
H03J C03L H03K 109.5 . . ?
H03J C03L H03L 109.5 . . ?
H03K C03L H03L 109.5 . . ?
C03G C03M H03M 109.5 . . ?
C03G C03M H03N 109.5 . . ?
C03G C03M H03O 109.5 . . ?
H03M C03M H03N 109.5 . . ?
H03M C03M H03O 109.5 . . ?
H03N C03M H03O 109.5 . . ?
C03G C03N H03P 109.5 . . ?
C03G C03N H03Q 109.5 . . ?
C03G C03N H03R 109.5 . . ?
H03P C03N H03Q 109.5 . . ?
H03P C03N H03R 109.5 . . ?
H03Q C03N H03R 109.5 . . ?
C03H C03O H03S 109.5 . . ?
C03H C03O H03T 109.5 . . ?
C03H C03O H03U 109.5 . . ?
H03S C03O H03T 109.5 . . ?
H03S C03O H03U 109.5 . . ?
H03T C03O H03U 109.5 . . ?
O15 C03P H8 109.5 . . ?
O15 C03P HH 109.5 . . ?
O15 C03P HI 109.5 . . ?
H8 C03P HH 109.5 . . ?
H8 C03P HI 109.5 . . ?
HH C03P HI 109.5 . . ?
C035 C03Q H9 109.5 . . ?
C035 C03Q HJ 109.5 . . ?
C035 C03Q HK 109.5 . . ?
H9 C03Q HJ 109.5 . . ?
H9 C03Q HK 109.5 . . ?
HJ C03Q HK 109.5 . . ?
C03H C03R H03V 109.5 . . ?
C03H C03R H03W 109.5 . . ?
C03H C03R H03X 109.5 . . ?
H03V C03R H03W 109.5 . . ?
H03V C03R H03X 109.5 . . ?
H03W C03R H03X 109.5 . . ?
C03B C03S C29 101.2(11) . . ?
C047 C03S C03B 112.8(11) . . ?
C047 C03S C29 96.1(11) . . ?
C04C C03S C03B 116.6(11) . . ?
C04C C03S C047 126.6(13) . . ?
C04C C03S C29 93.5(12) . . ?
C03G C03T H03Y 109.5 . . ?
C03G C03T HL 109.5 . . ?
C03G C03T HM 109.5 . . ?
H03Y C03T HL 109.5 . . ?
H03Y C03T HM 109.5 . . ?
HL C03T HM 109.5 . . ?
C03F C03U C03K 116.1(11) . . ?
C03F C03U C1 121.1(11) . . ?
C03K C03U C1 122.2(11) . . ?
H10 C03W HN 109.5 . . ?
H10 C03W HO 109.5 . . ?
HN C03W HO 109.5 . . ?
C03Z C03W H10 109.5 . . ?
C03Z C03W HN 109.5 . . ?
C03Z C03W HO 109.5 . . ?
H11 C03X HP 109.5 . . ?
H11 C03X HQ 109.5 . . ?
HP C03X HQ 109.5 . . ?
C03Z C03X H11 109.5 . . ?
C03Z C03X HP 109.5 . . ?
C03Z C03X HQ 109.5 . . ?
C03H C03Y H03Z 109.5 . . ?
C03H C03Y HR 109.5 . . ?
C03H C03Y HS 109.5 . . ?
H03Z C03Y HR 109.5 . . ?
H03Z C03Y HS 109.5 . . ?
HR C03Y HS 109.5 . . ?
C03W C03Z C02Z 109.9(10) . . ?
C03W C03Z C04F 108.9(15) . . ?
C03X C03Z C02Z 111.9(13) . . ?
C03X C03Z C03W 111.6(15) . . ?
C03X C03Z C04F 108.3(14) . . ?
C04F C03Z C02Z 106.1(13) . . ?
C03E C042 H04A 109.5 . . ?
C03E C042 H04B 109.5 . . ?
C03E C042 H04C 109.5 . . ?
H04A C042 H04B 109.5 . . ?
H04A C042 H04C 109.5 . . ?
H04B C042 H04C 109.5 . . ?
H04M C044 H04N 109.5 . . ?
H04M C044 H04O 109.5 . . ?
H04N C044 H04O 109.5 . . ?
C048 C044 H04M 109.5 . . ?
C048 C044 H04N 109.5 . . ?
C048 C044 H04O 109.5 . . ?
C03E C045 H04D 109.5 . . ?
C03E C045 H04E 109.5 . . ?
C03E C045 H04F 109.5 . . ?
H04D C045 H04E 109.5 . . ?
H04D C045 H04F 109.5 . . ?
H04E C045 H04F 109.5 . . ?
C03S C047 H04G 109.5 . . ?
C03S C047 H04H 109.5 . . ?
C03S C047 H04I 109.5 . . ?
H04G C047 H04H 109.5 . . ?
H04G C047 H04I 109.5 . . ?
H04H C047 H04I 109.5 . . ?
C03J C048 C9 108.3(13) . . ?
C044 C048 C03J 110.7(13) . . ?
C044 C048 C9 105.0(13) . . ?
C04A C048 C03J 111.9(13) . . ?
C04A C048 C044 110.8(15) . . ?
C04A C048 C9 109.8(14) . . ?
C048 C04A H04P 109.5 . . ?
C048 C04A H04Q 109.5 . . ?
C048 C04A H04R 109.5 . . ?
H04P C04A H04Q 109.5 . . ?
H04P C04A H04R 109.5 . . ?
H04Q C04A H04R 109.5 . . ?
C03S C04C H04J 109.5 . . ?
C03S C04C H04K 109.5 . . ?
C03S C04C H04L 109.5 . . ?
H04J C04C H04K 109.5 . . ?
H04J C04C H04L 109.5 . . ?
H04K C04C H04L 109.5 . . ?
C03U C1 C3 109.6(14) . . ?
C4 C1 C03U 112.4(12) . . ?
C4 C1 C3 104.4(10) . . ?
C2 C1 C03U 116.2(12) . . ?
C2 C1 C4 109.4(11) . . ?
C2 C1 C3 103.9(11) . . ?
C03Z C04F H04S 109.5 . . ?
C03Z C04F H04T 109.5 . . ?
C03Z C04F H04U 109.5 . . ?
H04S C04F H04T 109.5 . . ?
H04S C04F H04U 109.5 . . ?
H04T C04F H04U 109.5 . . ?
C048 C9 H9A 109.5 . . ?
C048 C9 H9B 109.5 . . ?
C048 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C03S C29 H29A 109.5 . . ?
C03S C29 H29B 109.5 . . ?
C03S C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O25 C5 H5A 116.2 . . ?
O25 C5 N1 128(2) . . ?
N1 C5 H5A 116.2 . . ?
C5 N1 C7 119.2(16) . . ?
C5 N1 C6 117.7(18) . . ?
C7 N1 C6 122.9(19) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.4 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb2 S005 C016 C018 7.9(8) . . . . ?
Tb2 S005 C016 C01Z -173.0(7) . . . . ?
Tb2 S005 C01F C01R 3.3(7) . . . . ?
Tb2 S005 C01F C01T -176.0(7) . . . . ?
Tb2 S009 C01P C01B 0.6(8) 2_876 . . . ?
Tb2 S009 C01P C01U 179.7(7) 2_876 . . . ?
Tb2 S009 C02D C011 8.4(9) 2_876 . . . ?
Tb2 S009 C02D C033 -170.0(8) 2_876 . . . ?
Tb2 O4 C011 C01Y 173.3(7) 2_876 . . . ?
Tb2 O4 C011 C02D -9.1(14) 2_876 . . . ?
Tb2 O2 C01B C01P -2.9(12) 2_876 . . . ?
Tb2 O2 C01B C025 176.9(6) 2_876 . . . ?
Tb2 O5 C01R C013 175.1(6) . . . . ?
Tb2 O5 C01R C01F -2.2(12) . . . . ?
Tb2 O1 C018 C016 -8.1(12) . . . . ?
Tb2 O1 C018 C01Q 173.9(6) . . . . ?
Tb2 O8 C02B N00Z -170.4(6) . . . . ?
Tb4 S006 C01L C012 5.8(7) . . . . ?
Tb4 S006 C01L C01J -173.9(7) . . . . ?
Tb4 S006 C01O C01C 7.4(8) . . . . ?
Tb4 S006 C01O C01E -172.7(7) . . . . ?
Tb4 S00C C027 C01N 3.9(9) 2_767 . . . ?
Tb4 S00C C027 C03C -175.9(9) 2_767 . . . ?
Tb4 S00C C02V C014 10.4(12) 2_767 . . . ?
Tb4 S00C C02V C03K -171.1(11) 2_767 . . . ?
Tb4 O9 C014 C02U 173.0(9) 2_767 . . . ?
Tb4 O9 C014 C02V -8.0(17) 2_767 . . . ?
Tb4 O13 C01N C027 -6.9(14) 2_767 . . . ?
Tb4 O13 C01N C02J 174.6(7) 2_767 . . . ?
Tb4 O12 C01C C01O -7.9(12) . . . . ?
Tb4 O12 C01C C01W 174.1(6) . . . . ?
Tb4 O11 C012 C01H 173.3(6) . . . . ?
Tb4 O11 C012 C01L -3.9(11) . . . . ?
Tb4 O14 C01X N010 -173.3(6) . . . . ?
Tb3 S007 C01H C012 -1.8(7) 2_767 . . . ?
Tb3 S007 C01H C02I 176.7(7) 2_767 . . . ?
Tb3 S007 C02U C014 -10.8(12) 2_767 . . . ?
Tb3 S007 C02U C03F 171.7(11) 2_767 . . . ?
Tb3 S00B C01W C01C -10.4(8) . . . . ?
Tb3 S00B C01W C02E 172.5(8) . . . . ?
Tb3 S00B C02J C01N -0.2(9) . . . . ?
Tb3 S00B C02J C039 178.4(9) . . . . ?
Tb3 O9 C014 C02U 10.9(17) 2_767 . . . ?
Tb3 O9 C014 C02V -170.1(9) 2_767 . . . ?
Tb3 O13 C01N C027 -178.5(7) . . . . ?
Tb3 O13 C01N C02J 3.1(14) . . . . ?
Tb3 O20 C02K O19 -53.8(18) 2_777 . . . ?
Tb3 O20 C02K C01S 129.1(10) 2_777 . . . ?
Tb3 O12 C01C C01O -172.5(6) . . . . ?
Tb3 O12 C01C C01W 9.5(12) . . . . ?
Tb3 O11 C012 C01H 1.0(11) 2_767 . . . ?
Tb3 O11 C012 C01L -176.2(6) 2_767 . . . ?
Tb3 O16 C031 O17 5(2) . . . . ?
Tb3 O16 C031 C028 -176.4(12) . . . . ?
Tb1 S008 C013 C01K -180.0(7) . . . . ?
Tb1 S008 C013 C01R -0.1(7) . . . . ?
Tb1 S008 C01Y C011 -8.3(9) . . . . ?
Tb1 S008 C01Y C036 168.8(8) . . . . ?
Tb1 S00A C01Q C018 -8.3(8) 2_876 . . . ?
Tb1 S00A C01Q C02C 171.1(7) 2_876 . . . ?
Tb1 S00A C025 C01B 0.9(8) 2_876 . . . ?
Tb1 S00A C025 C02R -176.1(8) 2_876 . . . ?
Tb1 O4 C011 C01Y 12.4(13) . . . . ?
Tb1 O4 C011 C02D -170.0(7) . . . . ?
Tb1 O2 C01B C01P 178.1(6) 2_876 . . . ?
Tb1 O2 C01B C025 -2.1(12) 2_876 . . . ?
Tb1 O5 C01R C013 -0.9(12) . . . . ?
Tb1 O5 C01R C01F -178.2(6) . . . . ?
Tb1 O1 C018 C016 -170.4(6) 2_876 . . . ?
Tb1 O1 C018 C01Q 11.6(12) 2_876 . . . ?
Tb1 O23 C02M O24 47.8(19) 2_866 . . . ?
Tb1 O23 C02M C01A -133.4(10) 2_866 . . . ?
Tb1 O6 C02G O21 16(3) . . . . ?
Tb1 O6 C02G C024 -165.4(14) . . . . ?
S005 C016 C018 O1 -2.5(12) . . . . ?
S005 C016 C018 C01Q 175.6(7) . . . . ?
S005 C016 C01Z C02S -176.6(8) . . . . ?
S005 C01F C01R O5 -1.6(12) . . . . ?
S005 C01F C01R C013 -179.0(6) . . . . ?
S005 C01F C01T C02N -179.2(8) . . . . ?
S007 C01H C02I C02Z -177.7(9) . . . . ?
S007 C02U C03F C03U 179.0(12) . . . . ?
S008 C013 C01K C02N -177.8(8) . . . . ?
S008 C013 C01R O5 0.6(12) . . . . ?
S008 C013 C01R C01F 178.0(6) . . . . ?
S008 C01Y C036 C03B -179.2(9) . . . . ?
S009 C01P C01U C02F -179.0(8) . . . . ?
S009 C02D C033 C03B -177.4(9) . . . . ?
S00A C01Q C02C C02S 178.6(9) . . . . ?
S00A C025 C02R C02F 178.5(8) . . . . ?
S00B C01W C02E C01V 175.7(8) . . . . ?
S00B C02J C039 C03J 178.7(11) . . . . ?
S00C C027 C03C C03J -177.7(10) . . . . ?
S00C C02V C03K C03U -174.9(12) . . . . ?
O4 C011 C01Y S008 0.2(14) . . . . ?
O4 C011 C01Y C036 -176.8(10) . . . . ?
O4 C011 C02D S009 -2.5(14) . . . . ?
O4 C011 C02D C033 175.9(9) . . . . ?
O9 C014 C02U S007 3.2(19) . . . . ?
O9 C014 C02U C03F -179.4(12) . . . . ?
O9 C014 C02V S00C -4.7(19) . . . . ?
O9 C014 C02V C03K 176.9(12) . . . . ?
O13 C01N C027 S00C 0.3(14) . . . . ?
O13 C01N C027 C03C -180.0(10) . . . . ?
O13 C01N C02J S00B -1.5(14) . . . . ?
O13 C01N C02J C039 -180.0(10) . . . . ?
O2 C01B C01P S009 1.0(12) . . . . ?
O2 C01B C01P C01U -178.0(8) . . . . ?
O2 C01B C025 S00A 0.3(12) . . . . ?
O2 C01B C025 C02R 177.3(8) . . . . ?
O12 C01C C01O S006 -2.2(12) . . . . ?
O12 C01C C01O C01E 177.9(8) . . . . ?
O12 C01C C01W S00B 3.5(13) . . . . ?
O12 C01C C01W C02E -179.4(9) . . . . ?
O11 C012 C01H S007 1.0(11) . . . . ?
O11 C012 C01H C02I -177.5(8) . . . . ?
O11 C012 C01L S006 -3.0(11) . . . . ?
O11 C012 C01L C01J 176.7(8) . . . . ?
O1 C018 C01Q S00A 0.8(12) . . . . ?
O1 C018 C01Q C02C -178.7(8) . . . . ?
C011 C01Y C036 C03B -2.1(18) . . . . ?
C011 C02D C033 C03B 4.1(18) . . . . ?
C012 C01H C02I C02Z 0.8(16) . . . . ?
C013 S008 C01Y C011 92.7(9) . . . . ?
C013 S008 C01Y C036 -90.1(9) . . . . ?
C013 C01K C02N C01T -0.5(15) . . . . ?
C013 C01K C02N C03G -179.4(10) . . . . ?
C014 C02U C03F C03U 2(2) . . . . ?
C014 C02V C03K C03U 4(2) . . . . ?
C015 C01S C02K O20 4.6(14) . . . . ?
C015 C01S C02K O19 -172.7(11) . . . . ?
C015 C01S C02X C030 -0.5(15) . . . . ?
C016 S005 C01F C01R 104.3(7) . . . . ?
C016 S005 C01F C01T -75.0(8) . . . . ?
C016 C018 C01Q S00A -177.4(7) . . . . ?
C016 C018 C01Q C02C 3.2(13) . . . . ?
C016 C01Z C02S C02C -1.0(15) . . . . ?
C016 C01Z C02S C03E -179.1(10) . . . . ?
C017 C022 C02W C028 0.9(17) . . . . ?
C018 C016 C01Z C02S 2.4(15) . . . . ?
C018 C01Q C02C C02S -2.0(15) . . . . ?
C01A C01G C026 C029 2.1(15) . . . . ?
C01B C01P C01U C02F 0.1(15) . . . . ?
C01B C025 C02R C02F 1.5(15) . . . . ?
C01C C01W C02E C01V -1.3(16) . . . . ?
C01D C020 C02P O22 144.1(11) . . . . ?
C01D C020 C02P C029 -34.7(15) . . . . ?
C01D C020 C02Y C02L 3.2(16) . . . . ?
C01E C01V C02E C01W 1.3(15) . . . . ?
C01E C01V C035 C037 63.2(13) . . . . ?
C01E C01V C035 C03I -177.5(10) . . . . ?
C01E C01V C035 C03Q -56.3(13) . . . . ?
C01F S005 C016 C018 -93.5(8) . . . . ?
C01F S005 C016 C01Z 85.6(8) . . . . ?
C01F C01T C02N C01K -1.4(15) . . . . ?
C01F C01T C02N C03G 177.5(10) . . . . ?
C01G C01A C02M O23 -4.8(15) . . . . ?
C01G C01A C02M O24 174.0(11) . . . . ?
C01G C01A C02T C02Q 4.4(15) . . . . ?
C01G C026 C029 C02P 176.9(9) . . . . ?
C01G C026 C029 C02Q -0.5(15) . . . . ?
C01H S007 C02U C014 90.0(12) . . . . ?
C01H S007 C02U C03F -87.4(12) . . . . ?
C01H C012 C01L S006 179.7(6) . . . . ?
C01H C012 C01L C01J -0.7(13) . . . . ?
C01H C02I C02Z C01J -0.5(17) . . . . ?
C01H C02I C02Z C03Z 179.0(12) . . . . ?
C01J C02Z C03Z C03W 8(2) . . . . ?
C01J C02Z C03Z C03X 132.9(14) . . . . ?
C01J C02Z C03Z C04F -109.2(14) . . . . ?
C01K C013 C01R O5 -179.6(8) . . . . ?
C01K C013 C01R C01F -2.1(13) . . . . ?
C01K C02N C03G C03M -49.0(15) . . . . ?
C01K C02N C03G C03N -169.6(11) . . . . ?
C01K C02N C03G C03T 70.2(13) . . . . ?
C01L S006 C01O C01C -93.5(8) . . . . ?
C01L S006 C01O C01E 86.4(8) . . . . ?
C01L C012 C01H S007 178.3(6) . . . . ?
C01L C012 C01H C02I -0.2(12) . . . . ?
C01L C01J C02Z C02I -0.4(16) . . . . ?
C01L C01J C02Z C03Z -179.8(12) . . . . ?
C01M C028 C02W C022 -1.9(16) . . . . ?
C01M C028 C031 O16 -172.8(9) . . . . ?
C01M C028 C031 O17 6.1(14) . . . . ?
C01N C027 C03C C03J 2.6(18) . . . . ?
C01N C02J C039 C03J -2.8(19) . . . . ?
C01O S006 C01L C012 106.8(7) . . . . ?
C01O S006 C01L C01J -72.9(8) . . . . ?
C01O C01C C01W S00B -174.6(7) . . . . ?
C01O C01C C01W C02E 2.5(14) . . . . ?
C01O C01E C01V C02E -2.8(14) . . . . ?
C01O C01E C01V C035 178.2(9) . . . . ?
C01P S009 C02D C011 -92.4(9) . . . . ?
C01P S009 C02D C033 89.1(9) . . . . ?
C01P C01B C025 S00A -179.8(7) . . . . ?
C01P C01B C025 C02R -2.9(14) . . . . ?
C01P C01U C02F C02R -1.5(15) . . . . ?
C01P C01U C02F C03H 174.3(10) . . . . ?
C01Q S00A C025 C01B -101.7(8) . . . . ?
C01Q S00A C025 C02R 81.3(9) . . . . ?
C01Q C02C C02S C01Z 0.9(16) . . . . ?
C01Q C02C C02S C03E 178.9(10) . . . . ?
C01R C013 C01K C02N 2.3(15) . . . . ?
C01R C01F C01T C02N 1.5(15) . . . . ?
C01S C015 C02A C021 0.5(14) . . . . ?
C01S C02X C030 C021 0.1(16) . . . . ?
C01T C01F C01R O5 177.7(8) . . . . ?
C01T C01F C01R C013 0.3(13) . . . . ?
C01T C02N C03G C03M 132.2(12) . . . . ?
C01T C02N C03G C03N 11.5(16) . . . . ?
C01T C02N C03G C03T -108.6(12) . . . . ?
C01U C02F C02R C025 0.8(15) . . . . ?
C01U C02F C03H C03O 7.8(16) . . . . ?
C01U C02F C03H C03R -111.9(13) . . . . ?
C01U C02F C03H C03Y 127.1(13) . . . . ?
C01V C01E C01O S006 -175.5(7) . . . . ?
C01V C01E C01O C01C 4.4(14) . . . . ?
C01W S00B C02J C01N -103.3(9) . . . . ?
C01W S00B C02J C039 75.2(9) . . . . ?
C01W C01C C01O S006 175.9(7) . . . . ?
C01W C01C C01O C01E -4.0(13) . . . . ?
C01Y S008 C013 C01K 78.3(8) . . . . ?
C01Y S008 C013 C01R -101.9(8) . . . . ?
C01Y C011 C02D S009 175.2(8) . . . . ?
C01Y C011 C02D C033 -6.4(15) . . . . ?
C01Y C036 C03B C033 -0.5(18) . . . . ?
C01Y C036 C03B C03S 178.9(11) . . . . ?
C01Z C016 C018 O1 178.4(8) . . . . ?
C01Z C016 C018 C01Q -3.4(13) . . . . ?
C01Z C02S C03E C03L 71.4(14) . . . . ?
C01Z C02S C03E C042 -46.5(15) . . . . ?
C01Z C02S C03E C045 -170.9(12) . . . . ?
C020 C01D C02O C024 -0.4(17) . . . . ?
C022 C017 C023 O18 -143.1(11) . . . . ?
C022 C017 C023 C021 35.5(15) . . . . ?
C022 C017 C02H C01M -3.2(16) . . . . ?
C023 C017 C022 C02W 178.2(10) . . . . ?
C023 C017 C02H C01M -180.0(10) . . . . ?
C023 C021 C02A C015 -178.2(9) . . . . ?
C023 C021 C030 C02X 177.8(10) . . . . ?
C024 C02L C02Y C020 -2.4(17) . . . . ?
C025 S00A C01Q C018 93.5(8) . . . . ?
C025 S00A C01Q C02C -87.0(8) . . . . ?
C025 C01B C01P S009 -178.8(7) . . . . ?
C025 C01B C01P C01U 2.2(13) . . . . ?
C026 C029 C02P O22 -21.5(15) . . . . ?
C026 C029 C02P C020 157.3(10) . . . . ?
C026 C029 C02Q C02T 0.9(16) . . . . ?
C027 S00C C02V C014 -90.9(12) . . . . ?
C027 S00C C02V C03K 87.6(12) . . . . ?
C027 C01N C02J S00B 179.9(8) . . . . ?
C027 C01N C02J C039 1.5(16) . . . . ?
C027 C03C C03J C039 -4(2) . . . . ?
C027 C03C C03J C048 173.5(12) . . . . ?
C028 C01M C02H C017 2.3(17) . . . . ?
C029 C02Q C02T C01A -2.9(16) . . . . ?
C02A C015 C01S C02K -179.7(9) . . . . ?
C02A C015 C01S C02X 0.2(14) . . . . ?
C02A C021 C023 O18 20.1(15) . . . . ?
C02A C021 C023 C017 -158.5(9) . . . . ?
C02A C021 C030 C02X 0.6(16) . . . . ?
C02C C02S C03E C03L -106.5(13) . . . . ?
C02C C02S C03E C042 135.5(12) . . . . ?
C02C C02S C03E C045 11.2(18) . . . . ?
C02D S009 C01P C01B 101.0(8) . . . . ?
C02D S009 C01P C01U -80.0(8) . . . . ?
C02D C011 C01Y S008 -177.5(8) . . . . ?
C02D C011 C01Y C036 5.5(16) . . . . ?
C02D C033 C03B C036 -0.5(18) . . . . ?
C02D C033 C03B C03S -179.9(11) . . . . ?
C02E C01V C035 C037 -115.7(11) . . . . ?
C02E C01V C035 C03I 3.6(15) . . . . ?
C02E C01V C035 C03Q 124.8(12) . . . . ?
C02G C024 C02L C02Y 177.6(10) . . . . ?
C02G C024 C02O C01D -176.2(10) . . . . ?
C02H C017 C022 C02W 1.7(16) . . . . ?
C02H C017 C023 O18 33.4(14) . . . . ?
C02H C017 C023 C021 -148.0(10) . . . . ?
C02H C01M C028 C02W 0.3(16) . . . . ?
C02H C01M C028 C031 -178.1(10) . . . . ?
C02I C02Z C03Z C03W -171.0(14) . . . . ?
C02I C02Z C03Z C03X -46(2) . . . . ?
C02I C02Z C03Z C04F 71.4(17) . . . . ?
C02J S00B C01W C01C 90.9(8) . . . . ?
C02J S00B C01W C02E -86.2(9) . . . . ?
C02J C01N C027 S00C 178.9(8) . . . . ?
C02J C01N C027 C03C -1.4(16) . . . . ?
C02J C039 C03J C03C 4(2) . . . . ?
C02J C039 C03J C048 -173.5(12) . . . . ?
C02K C01S C02X C030 179.4(10) . . . . ?
C02L C024 C02G O6 178.9(10) . . . . ?
C02L C024 C02G O21 -2.4(15) . . . . ?
C02L C024 C02O C01D 1.3(16) . . . . ?
C02M C01A C01G C026 179.5(9) . . . . ?
C02M C01A C02T C02Q -179.0(10) . . . . ?
C02O C01D C020 C02P -177.4(10) . . . . ?
C02O C01D C020 C02Y -1.9(16) . . . . ?
C02O C024 C02G O6 -3.5(14) . . . . ?
C02O C024 C02G O21 175.1(10) . . . . ?
C02O C024 C02L C02Y 0.1(17) . . . . ?
C02P C020 C02Y C02L 178.9(10) . . . . ?
C02P C029 C02Q C02T -176.4(10) . . . . ?
C02Q C029 C02P O22 155.8(11) . . . . ?
C02Q C029 C02P C020 -25.4(16) . . . . ?
C02R C02F C03H C03O -176.4(10) . . . . ?
C02R C02F C03H C03R 63.9(14) . . . . ?
C02R C02F C03H C03Y -57.1(15) . . . . ?
C02T C01A C01G C026 -4.0(15) . . . . ?
C02T C01A C02M O23 178.7(9) . . . . ?
C02T C01A C02M O24 -2.5(16) . . . . ?
C02U S007 C01H C012 -103.0(8) . . . . ?
C02U S007 C01H C02I 75.5(8) . . . . ?
C02U C014 C02V S00C 174.4(11) . . . . ?
C02U C014 C02V C03K -4(2) . . . . ?
C02U C03F C03U C03K -2(2) . . . . ?
C02U C03F C03U C1 168.7(14) . . . . ?
C02V S00C C027 C01N 104.5(9) . . . . ?
C02V S00C C027 C03C -75.3(10) . . . . ?
C02V C014 C02U S007 -175.8(10) . . . . ?
C02V C014 C02U C03F 2(2) . . . . ?
C02V C03K C03U C03F 0(2) . . . . ?
C02V C03K C03U C1 -171.2(14) . . . . ?
C02W C028 C031 O16 8.9(15) . . . . ?
C02W C028 C031 O17 -172.2(10) . . . . ?
C02X C01S C02K O20 -175.3(9) . . . . ?
C02X C01S C02K O19 7.4(16) . . . . ?
C02Y C020 C02P O22 -31.4(15) . . . . ?
C02Y C020 C02P C029 149.8(10) . . . . ?
C02Z C01J C01L S006 -179.4(9) . . . . ?
C02Z C01J C01L C012 1.0(15) . . . . ?
C030 C021 C023 O18 -157.2(10) . . . . ?
C030 C021 C023 C017 24.2(15) . . . . ?
C030 C021 C02A C015 -0.9(15) . . . . ?
C031 C028 C02W C022 176.5(10) . . . . ?
C032 N010 C01X O14 -177.8(9) . . . . ?
C033 C03B C03S C047 -149.3(13) . . . . ?
C033 C03B C03S C04C 9(2) . . . . ?
C033 C03B C03S C29 109.1(13) . . . . ?
C034 N00Z C02B O8 -177.0(9) . . . . ?
C035 C01V C02E C01W -179.7(9) . . . . ?
C036 C03B C03S C047 31.3(18) . . . . ?
C036 C03B C03S C04C -169.9(14) . . . . ?
C036 C03B C03S C29 -70.2(14) . . . . ?
C038 N00Z C02B O8 1.1(14) . . . . ?
C039 C03J C048 C044 -177.2(13) . . . . ?
C039 C03J C048 C04A -53(2) . . . . ?
C039 C03J C048 C9 68.2(17) . . . . ?
C03A N010 C01X O14 -1.9(14) . . . . ?
C03C C03J C048 C044 6(2) . . . . ?
C03C C03J C048 C04A 129.9(16) . . . . ?
C03C C03J C048 C9 -109.0(16) . . . . ?
C03F C03U C1 C4 36(2) . . . . ?
C03F C03U C1 C2 162.8(14) . . . . ?
C03F C03U C1 C3 -79.8(18) . . . . ?
C03H C02F C02R C025 -175.4(9) . . . . ?
C03K C03U C1 C4 -153.9(14) . . . . ?
C03K C03U C1 C2 -27(2) . . . . ?
C03K C03U C1 C3 90.5(17) . . . . ?
O25 C5 N1 C7 -173.2(19) . . . . ?
O25 C5 N1 C6 2(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 387 electrons were 
found in a volume of 2515Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5[C3H7NO] per Asymmetric Unit 
which account for 400 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.163 -0.017 2514.5 386.9 '10 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_lixl                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted poorly at higher resolution. Even a large 
crystal did not diffract well.
;
# end Validation Reply Form
