# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_NCS0277
_database_code_depnum_ccdc_archive 'CCDC 1449711'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;


_vrf_PLAT201_NCS0277             
;
RESPONSE: There is disorder in some of the positions of the water molecules. 
These are modelled with isotropic displacement parameters.    
;


_vrf_PLAT220_NCS0277             
;
RESPONSE: There are oxygen atoms on the calixarenes which are very well 
located. These have much smaller displacement paremeters than the unbound 
water molecules, as expected chemically. 
;

_vrf_PLAT306_NCS0277             
;
RESPONSE: This is a heavy atom structure (Gd). Hydrogen atoms were only 
added to water molecules where the hydrogen atoms were identified in 
difference Fourier maps. Rather than place other hydrogen atoms at 
arbitrary positions, possibily introducing bias into the refinement, 
we have chosen not to included these in the final model.  
;


_vrf_PLAT430_NCS0277             
;
RESPONSE: These short contacts are indicative of hydrogen bonds.  
Hydrogen atoms were only 
added to water molecules where the hydrogen atoms were identified in 
difference Fourier maps. Rather than place other hydrogen atoms at 
arbitrary positions, possibily introducing bias into the refinement, 
we have chosen not to included these in the final model.    
;



_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C56 H68 Gd2 Na2 O54 S8, 13.07(O)
;

_chemical_formula_sum            'C56 H68 Gd2 Na2 O67.07 S8'
_chemical_formula_weight         2431.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2240(3)
_cell_length_b                   13.6903(3)
_cell_length_c                   14.0756(9)
_cell_angle_alpha                90.710(6)
_cell_angle_beta                 105.688(7)
_cell_angle_gamma                90.843(6)
_cell_volume                     2267.23(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29894
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       'thick plate'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             1218.6
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.762
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrystalClear 2.1 b31
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            30671
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10385
_reflns_number_gt                10004
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;



_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_structure_solution    SHELXS-86
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+14.0050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10385
_refine_ls_number_parameters     645
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Gd1 Gd 0.52019(2) 0.74177(2) 0.15589(2) 0.01401(6) Uani 1 1 d . . . . .
Na1 Na 0.5331(2) 0.7984(2) 0.68152(19) 0.0519(6) Uani 1 1 d D . . . .
S1 S 0.33236(9) 0.54863(8) 0.00970(9) 0.0218(2) Uani 1 1 d . . . . .
S2 S 0.29653(12) 0.46790(10) 0.52318(9) 0.0327(3) Uani 1 1 d D . . . .
S3 S 0.29284(10) 0.97438(11) 0.60932(9) 0.0325(3) Uani 1 1 d . . . . .
S4 S 0.32341(8) 1.07489(7) 0.09714(7) 0.01555(19) Uani 1 1 d . . . . .
O1 O -0.0966(3) 0.6777(2) 0.0793(2) 0.0219(6) Uani 1 1 d . . . . .
H1 H -0.1061 0.6581 0.1330 0.033 Uiso 1 1 calc R U . . .
O2 O -0.1130(3) 0.6408(2) 0.2629(2) 0.0226(6) Uani 1 1 d . . . . .
H2 H -0.1206 0.6985 0.2808 0.034 Uiso 1 1 calc R U . . .
O3 O -0.1107(3) 0.8330(2) 0.3032(2) 0.0222(6) Uani 1 1 d . . . . .
H3C H -0.1123 0.8569 0.2481 0.033 Uiso 1 1 calc R U . . .
O4 O -0.0953(3) 0.8718(2) 0.1226(2) 0.0216(6) Uani 1 1 d . . . . .
H4 H -0.1024 0.8156 0.0967 0.032 Uiso 1 1 calc R U . . .
O5 O 0.4117(3) 0.6322(2) 0.0328(3) 0.0256(7) Uani 1 1 d . . . . .
O6 O 0.2997(3) 0.5271(3) -0.0962(3) 0.0335(8) Uani 1 1 d . . . . .
O7 O 0.3735(3) 0.4636(2) 0.0678(3) 0.0292(7) Uani 1 1 d . . . . .
O11 O 0.3786(4) 0.9069(4) 0.6013(4) 0.0655(17) Uani 1 1 d . . . . .
O12 O 0.2696(3) 0.9729(3) 0.7058(3) 0.0304(8) Uani 1 1 d . . . . .
O13 O 0.3192(4) 1.0738(4) 0.5839(3) 0.0541(13) Uani 1 1 d . . . . .
O14 O 0.4070(3) 1.0700(2) 0.1927(2) 0.0223(6) Uani 1 1 d . . . . .
O15 O 0.2876(3) 1.1750(2) 0.0724(2) 0.0203(6) Uani 1 1 d . . . . .
O16 O 0.3617(3) 1.0277(2) 0.0185(2) 0.0184(6) Uani 1 1 d . . . . .
C1 C 0.0064(3) 0.6468(3) 0.0699(3) 0.0167(8) Uani 1 1 d . . . . .
C2 C 0.0590(3) 0.7048(3) 0.0132(3) 0.0163(8) Uani 1 1 d . . . . .
C3 C 0.1599(3) 0.6739(3) -0.0027(3) 0.0175(8) Uani 1 1 d . . . . .
H3 H 0.1969 0.7120 -0.0412 0.021 Uiso 1 1 calc R U . . .
C4 C 0.2073(3) 0.5867(3) 0.0379(3) 0.0188(8) Uani 1 1 d . . . . .
C5 C 0.1561(4) 0.5311(3) 0.0955(3) 0.0188(8) Uani 1 1 d . . . . .
H5 H 0.1904 0.4725 0.1234 0.023 Uiso 1 1 calc R U . . .
C6 C 0.0544(3) 0.5605(3) 0.1129(3) 0.0176(8) Uani 1 1 d . . . . .
C7 C -0.0007(4) 0.4995(3) 0.1773(3) 0.0189(8) Uani 1 1 d . . . . .
H7A H 0.0174 0.4300 0.1706 0.023 Uiso 1 1 calc R U . . .
H7B H -0.0843 0.5057 0.1538 0.023 Uiso 1 1 calc R U . . .
C8 C -0.0173(4) 0.6022(3) 0.3252(3) 0.0187(8) Uani 1 1 d . . . . .
C9 C 0.0387(4) 0.5302(3) 0.2858(3) 0.0200(8) Uani 1 1 d . . . . .
C10 C 0.1341(4) 0.4884(3) 0.3472(3) 0.0233(9) Uani 1 1 d . . . . .
H10 H 0.1739 0.4400 0.3217 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1716(4) 0.5169(3) 0.4454(3) 0.0254(9) Uani 1 1 d . . . . .
C12 C 0.1162(4) 0.5888(3) 0.4834(3) 0.0247(9) Uani 1 1 d . . . . .
H12 H 0.1434 0.6079 0.5509 0.030 Uiso 1 1 calc R U . . .
C13 C 0.0213(4) 0.6332(3) 0.4240(3) 0.0206(8) Uani 1 1 d . . . . .
C14 C -0.0329(4) 0.7150(3) 0.4675(3) 0.0216(8) Uani 1 1 d . . . . .
H14A H -0.0254 0.7021 0.5380 0.026 Uiso 1 1 calc R U . . .
H14B H -0.1150 0.7168 0.4329 0.026 Uiso 1 1 calc R U . . .
C15 C -0.0169(3) 0.8688(3) 0.3731(3) 0.0176(8) Uani 1 1 d . . . . .
C16 C 0.0221(4) 0.8136(3) 0.4584(3) 0.0188(8) Uani 1 1 d . . . . .
C17 C 0.1155(4) 0.8483(3) 0.5317(3) 0.0218(9) Uani 1 1 d . . . . .
H17 H 0.1438 0.8118 0.5899 0.026 Uiso 1 1 calc R U . . .
C18 C 0.1674(4) 0.9364(3) 0.5198(3) 0.0230(9) Uani 1 1 d . . . . .
C19 C 0.1282(4) 0.9903(3) 0.4355(3) 0.0224(9) Uani 1 1 d . . . . .
H19 H 0.1650 1.0505 0.4291 0.027 Uiso 1 1 calc R U . . .
C20 C 0.0353(4) 0.9575(3) 0.3597(3) 0.0195(8) Uani 1 1 d . . . . .
C21 C -0.0046(4) 1.0161(3) 0.2669(3) 0.0204(8) Uani 1 1 d . . . . .
H21A H 0.0114 1.0863 0.2837 0.024 Uiso 1 1 calc R U . . .
H21B H -0.0879 1.0073 0.2407 0.024 Uiso 1 1 calc R U . . .
C22 C 0.0055(3) 0.9134(3) 0.1173(3) 0.0168(8) Uani 1 1 d . . . . .
C23 C 0.0517(4) 0.9873(3) 0.1868(3) 0.0172(8) Uani 1 1 d . . . . .
C24 C 0.1516(4) 1.0342(3) 0.1809(3) 0.0176(8) Uani 1 1 d . . . . .
H24 H 0.1857 1.0836 0.2280 0.021 Uiso 1 1 calc R U . . .
C25 C 0.2018(3) 1.0090(3) 0.1063(3) 0.0165(8) Uani 1 1 d . . . . .
C26 C 0.1550(3) 0.9348(3) 0.0390(3) 0.0171(8) Uani 1 1 d . . . . .
H26 H 0.1904 0.9177 -0.0110 0.020 Uiso 1 1 calc R U . . .
C27 C 0.0568(3) 0.8853(3) 0.0442(3) 0.0166(8) Uani 1 1 d . . . . .
C28 C 0.0100(3) 0.8011(3) -0.0281(3) 0.0177(8) Uani 1 1 d . . . . .
H28A H -0.0738 0.7978 -0.0418 0.021 Uiso 1 1 calc R U . . .
H28B H 0.0289 0.8131 -0.0911 0.021 Uiso 1 1 calc R U . . .
O1W O 0.4434(3) 0.8706(2) 0.2325(2) 0.0227(6) Uani 1 1 d D . . . .
O2W O 0.6415(3) 0.8820(2) 0.1546(2) 0.0209(6) Uani 1 1 d D . . . .
O3W O 0.4201(3) 0.8350(2) 0.0207(2) 0.0212(6) Uani 1 1 d D . . . .
O4W O 0.6407(3) 0.7049(2) 0.0527(2) 0.0226(6) Uani 1 1 d D . . . .
O6W O 0.3923(3) 0.6717(2) 0.2376(3) 0.0267(7) Uani 1 1 d D . . . .
O5W O 0.5954(4) 0.5846(3) 0.2031(3) 0.0363(9) Uani 1 1 d D . . . .
O7W O 0.6474(3) 0.7543(3) 0.3174(3) 0.0323(8) Uani 1 1 d D . . . .
O8W O 0.4094(4) 0.4835(3) 0.2971(3) 0.0461(10) Uani 1 1 d . . . . .
O9W O 0.2971(6) 0.8090(4) 0.8278(3) 0.078(2) Uani 1 1 d . . . . .
O10W O 0.4873(5) 0.7021(4) 0.5282(4) 0.0630(14) Uani 1 1 d . . . . .
O11W O 0.7049(5) 0.6981(4) 0.7671(4) 0.0603(14) Uani 1 1 d . . . . .
O12W O 0.1972(5) 0.7505(4) 0.2642(5) 0.0694(15) Uani 1 1 d . . . . .
O13W O 0.3710(5) 0.8411(5) 0.3965(4) 0.0655(15) Uani 1 1 d . . . . .
O15W O 0.6052(7) 0.9258(7) 0.5857(5) 0.113(3) Uani 1 1 d . . . . .
O17A O 0.1233(10) 0.6814(8) 0.7347(8) 0.0530(17) Uiso 0.464(8) 1 d . U P A 1
O16A O 0.9061(13) 0.7470(10) 0.7111(11) 0.0548(17) Uiso 0.356(9) 1 d . U P B 1
O14A O 0.4146(18) 0.7071(18) 0.7442(16) 0.072(2) Uiso 0.304(15) 1 d D U P C 1
O14B O 0.4538(9) 0.6636(8) 0.7689(7) 0.072(2) Uiso 0.696(15) 1 d D U P C 2
O16B O 0.8485(7) 0.7600(6) 0.6558(6) 0.0548(17) Uiso 0.644(9) 1 d . U P B 2
O17B O 0.0760(8) 0.7263(7) 0.7411(7) 0.0530(17) Uiso 0.536(8) 1 d . U P A 2
O18W O 0.2224(12) 0.5922(10) 0.7291(11) 0.095(4) Uiso 0.536(8) 1 d . . P A 2
O8A O 0.2919(6) 0.3634(4) 0.5107(5) 0.0434(8) Uiso 0.637(4) 1 d D U P D 1
O9A O 0.3881(5) 0.5105(5) 0.4937(5) 0.0434(8) Uiso 0.637(4) 1 d D U P D 1
O10A O 0.3065(6) 0.5030(5) 0.6244(5) 0.0434(8) Uiso 0.637(4) 1 d D U P D 1
O10B O 0.2597(10) 0.4274(8) 0.6028(8) 0.0434(8) Uiso 0.363(4) 1 d D U P D 2
O9B O 0.3733(9) 0.5518(7) 0.5648(8) 0.0434(8) Uiso 0.363(4) 1 d D U P D 2
O8B O 0.3439(10) 0.4058(8) 0.4657(8) 0.0434(8) Uiso 0.363(4) 1 d D U P D 2
H6A H 0.399(6) 0.617(3) 0.257(6) 0.065 Uiso 1 1 d D U . . .
H4B H 0.662(7) 0.743(4) 0.020(5) 0.065 Uiso 1 1 d D U . . .
H2A H 0.682(6) 0.915(5) 0.197(4) 0.065 Uiso 1 1 d D U . . .
H3A H 0.408(7) 0.892(2) 0.020(5) 0.065 Uiso 1 1 d D U . . .
H2B H 0.639(6) 0.910(5) 0.105(3) 0.065 Uiso 1 1 d D U . . .
H3B H 0.393(6) 0.816(5) -0.034(3) 0.065 Uiso 1 1 d D U . . .
H4A H 0.640(7) 0.654(3) 0.026(5) 0.065 Uiso 1 1 d D U . . .
H5A H 0.617(6) 0.552(5) 0.165(4) 0.065 Uiso 1 1 d D U . . .
H6B H 0.339(5) 0.692(5) 0.252(6) 0.065 Uiso 1 1 d D U . . .
H5B H 0.638(5) 0.575(6) 0.255(3) 0.065 Uiso 1 1 d D U . . .
H7C H 0.665(6) 0.810(2) 0.333(5) 0.065 Uiso 1 1 d D U . . .
H7D H 0.685(6) 0.724(4) 0.361(4) 0.065 Uiso 1 1 d D U . . .
H1B H 0.448(7) 0.928(2) 0.224(5) 0.065 Uiso 1 1 d D U . . .
H1A H 0.412(6) 0.867(5) 0.275(4) 0.065 Uiso 1 1 d D 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
Gd1 O3W 2.365(3) . ?
Gd1 O6W 2.375(3) . ?
Gd1 O5 2.376(3) . ?
Gd1 O5W 2.383(3) . ?
Gd1 O7W 2.385(3) . ?
Gd1 O4W 2.387(3) . ?
Gd1 O1W 2.388(3) . ?
Gd1 O2W 2.412(3) . ?
Na1 O14A 2.259(16) . ?
Na1 O10W 2.442(6) . ?
Na1 O11 2.453(6) . ?
Na1 O14 2.469(4) 2_676 ?
Na1 O15W 2.508(8) . ?
Na1 O11W 2.551(7) . ?
Na1 O14B 2.551(10) . ?
S1 O7 1.447(4) . ?
S1 O6 1.461(4) . ?
S1 O5 1.464(3) . ?
S1 C4 1.764(4) . ?
S2 O8B 1.401(9) . ?
S2 O9A 1.415(6) . ?
S2 O10B 1.431(9) . ?
S2 O8A 1.438(6) . ?
S2 O10A 1.471(6) . ?
S2 O9B 1.483(9) . ?
S2 C11 1.768(5) . ?
S3 O11 1.434(5) . ?
S3 O12 1.461(4) . ?
S3 O13 1.464(5) . ?
S3 C18 1.768(5) . ?
S4 O14 1.456(3) . ?
S4 O16 1.461(3) . ?
S4 O15 1.462(3) . ?
S4 C25 1.764(4) . ?
O1 C1 1.374(5) . ?
O1 H1 0.8400 . ?
O2 C8 1.376(5) . ?
O2 H2 0.8400 . ?
O3 C15 1.373(5) . ?
O3 H3C 0.8400 . ?
O4 C22 1.370(5) . ?
O4 H4 0.8400 . ?
O14 Na1 2.469(4) 2_676 ?
C1 C6 1.397(6) . ?
C1 C2 1.399(6) . ?
C2 C3 1.383(6) . ?
C2 C28 1.513(6) . ?
C3 C4 1.395(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(6) . ?
C5 C6 1.395(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.518(6) . ?
C7 C9 1.523(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.400(6) . ?
C8 C13 1.400(6) . ?
C9 C10 1.386(6) . ?
C10 C11 1.384(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(7) . ?
C12 C13 1.386(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.515(6) . ?
C14 C16 1.521(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.401(6) . ?
C15 C20 1.402(6) . ?
C16 C17 1.389(6) . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(7) . ?
C19 C20 1.395(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.510(6) . ?
C21 C23 1.521(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.395(6) . ?
C22 C23 1.400(6) . ?
C23 C24 1.394(6) . ?
C24 C25 1.394(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(6) . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.526(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O1W H1B 0.80(3) . ?
O1W H1A 0.80(3) . ?
O2W H2A 0.79(3) . ?
O2W H2B 0.79(3) . ?
O3W H3A 0.79(3) . ?
O3W H3B 0.79(3) . ?
O4W H4B 0.79(3) . ?
O4W H4A 0.79(3) . ?
O6W H6A 0.79(3) . ?
O6W H6B 0.79(3) . ?
O5W H5A 0.79(3) . ?
O5W H5B 0.79(3) . ?
O7W H7C 0.80(3) . ?
O7W H7D 0.79(3) . ?

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
O3W Gd1 O6W 110.34(12) . . ?
O3W Gd1 O5 71.98(11) . . ?
O6W Gd1 O5 78.27(12) . . ?
O3W Gd1 O5W 144.00(12) . . ?
O6W Gd1 O5W 75.79(13) . . ?
O5 Gd1 O5W 74.94(14) . . ?
O3W Gd1 O7W 143.18(12) . . ?
O6W Gd1 O7W 84.44(13) . . ?
O5 Gd1 O7W 144.82(12) . . ?
O5W Gd1 O7W 71.20(14) . . ?
O3W Gd1 O4W 84.22(12) . . ?
O6W Gd1 O4W 143.57(11) . . ?
O5 Gd1 O4W 74.91(11) . . ?
O5W Gd1 O4W 73.76(12) . . ?
O7W Gd1 O4W 103.93(13) . . ?
O3W Gd1 O1W 76.74(11) . . ?
O6W Gd1 O1W 71.74(11) . . ?
O5 Gd1 O1W 124.96(11) . . ?
O5W Gd1 O1W 135.79(12) . . ?
O7W Gd1 O1W 76.50(13) . . ?
O4W Gd1 O1W 144.58(11) . . ?
O3W Gd1 O2W 74.97(11) . . ?
O6W Gd1 O2W 143.64(11) . . ?
O5 Gd1 O2W 134.48(11) . . ?
O5W Gd1 O2W 121.88(14) . . ?
O7W Gd1 O2W 73.98(11) . . ?
O4W Gd1 O2W 71.40(11) . . ?
O1W Gd1 O2W 74.92(11) . . ?
O14A Na1 O10W 92.2(6) . . ?
O14A Na1 O11 91.5(7) . . ?
O10W Na1 O11 87.50(19) . . ?
O14A Na1 O14 102.1(6) . 2_676 ?
O10W Na1 O14 164.3(2) . 2_676 ?
O11 Na1 O14 85.76(15) . 2_676 ?
O14A Na1 O15W 161.4(7) . . ?
O10W Na1 O15W 85.5(2) . . ?
O11 Na1 O15W 70.0(3) . . ?
O14 Na1 O15W 78.88(19) 2_676 . ?
O14A Na1 O11W 92.5(7) . . ?
O10W Na1 O11W 95.0(2) . . ?
O11 Na1 O11W 175.2(2) . . ?
O14 Na1 O11W 90.80(15) 2_676 . ?
O15W Na1 O11W 106.1(3) . . ?
O10W Na1 O14B 91.1(3) . . ?
O11 Na1 O14B 109.0(3) . . ?
O14 Na1 O14B 104.5(2) 2_676 . ?
O15W Na1 O14B 176.5(3) . . ?
O11W Na1 O14B 75.0(3) . . ?
O7 S1 O6 112.5(2) . . ?
O7 S1 O5 113.2(2) . . ?
O6 S1 O5 110.5(2) . . ?
O7 S1 C4 108.2(2) . . ?
O6 S1 C4 105.8(2) . . ?
O5 S1 C4 106.09(19) . . ?
O8B S2 O10B 118.7(6) . . ?
O9A S2 O8A 112.0(4) . . ?
O9A S2 O10A 107.0(4) . . ?
O8A S2 O10A 114.8(4) . . ?
O8B S2 O9B 111.9(6) . . ?
O10B S2 O9B 106.8(6) . . ?
O8B S2 C11 107.9(5) . . ?
O9A S2 C11 106.0(3) . . ?
O10B S2 C11 103.9(5) . . ?
O8A S2 C11 108.9(3) . . ?
O10A S2 C11 107.8(3) . . ?
O9B S2 C11 106.8(5) . . ?
O11 S3 O12 112.9(3) . . ?
O11 S3 O13 112.1(3) . . ?
O12 S3 O13 111.0(2) . . ?
O11 S3 C18 106.1(2) . . ?
O12 S3 C18 107.9(2) . . ?
O13 S3 C18 106.5(3) . . ?
O14 S4 O16 112.47(19) . . ?
O14 S4 O15 111.97(19) . . ?
O16 S4 O15 111.69(18) . . ?
O14 S4 C25 107.04(19) . . ?
O16 S4 C25 106.62(19) . . ?
O15 S4 C25 106.60(18) . . ?
C1 O1 H1 109.5 . . ?
C8 O2 H2 109.5 . . ?
C15 O3 H3C 109.5 . . ?
C22 O4 H4 109.5 . . ?
S1 O5 Gd1 147.1(2) . . ?
S3 O11 Na1 149.2(3) . . ?
S4 O14 Na1 127.7(2) . 2_676 ?
O1 C1 C6 121.4(4) . . ?
O1 C1 C2 116.6(4) . . ?
C6 C1 C2 122.0(4) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C28 119.7(4) . . ?
C1 C2 C28 121.6(4) . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 S1 121.4(3) . . ?
C3 C4 S1 117.5(3) . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 118.0(4) . . ?
C5 C6 C7 120.1(4) . . ?
C1 C6 C7 121.9(4) . . ?
C6 C7 C9 112.7(3) . . ?
C6 C7 H7A 109.1 . . ?
C9 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C9 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
O2 C8 C9 117.1(4) . . ?
O2 C8 C13 121.1(4) . . ?
C9 C8 C13 121.7(4) . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 C7 119.8(4) . . ?
C8 C9 C7 121.6(4) . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 S2 120.6(4) . . ?
C12 C11 S2 118.5(4) . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 118.1(4) . . ?
C12 C13 C14 118.8(4) . . ?
C8 C13 C14 123.1(4) . . ?
C13 C14 C16 111.5(4) . . ?
C13 C14 H14A 109.3 . . ?
C16 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C16 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
O3 C15 C16 116.9(4) . . ?
O3 C15 C20 121.0(4) . . ?
C16 C15 C20 122.1(4) . . ?
C17 C16 C15 118.6(4) . . ?
C17 C16 C14 120.9(4) . . ?
C15 C16 C14 120.4(4) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 S3 119.6(4) . . ?
C17 C18 S3 119.1(4) . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 117.5(4) . . ?
C19 C20 C21 120.2(4) . . ?
C15 C20 C21 122.4(4) . . ?
C20 C21 C23 113.3(3) . . ?
C20 C21 H21A 108.9 . . ?
C23 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C23 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
O4 C22 C27 121.3(4) . . ?
O4 C22 C23 116.5(4) . . ?
C27 C22 C23 122.2(4) . . ?
C24 C23 C22 118.0(4) . . ?
C24 C23 C21 120.6(4) . . ?
C22 C23 C21 121.4(4) . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 S4 120.6(3) . . ?
C24 C25 S4 118.9(3) . . ?
C25 C26 C27 120.5(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 118.4(4) . . ?
C26 C27 C28 119.4(4) . . ?
C22 C27 C28 122.2(4) . . ?
C2 C28 C27 111.1(3) . . ?
C2 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C2 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
Gd1 O1W H1B 128(5) . . ?
Gd1 O1W H1A 128(5) . . ?
H1B O1W H1A 104(3) . . ?
Gd1 O2W H2A 134(5) . . ?
Gd1 O2W H2B 121(5) . . ?
H2A O2W H2B 105(3) . . ?
Gd1 O3W H3A 128(5) . . ?
Gd1 O3W H3B 127(5) . . ?
H3A O3W H3B 106(3) . . ?
Gd1 O4W H4B 125(5) . . ?
Gd1 O4W H4A 123(5) . . ?
H4B O4W H4A 106(3) . . ?
Gd1 O6W H6A 121(5) . . ?
Gd1 O6W H6B 133(5) . . ?
H6A O6W H6B 105(3) . . ?
Gd1 O5W H5A 120(5) . . ?
Gd1 O5W H5B 123(6) . . ?
H5A O5W H5B 105(3) . . ?
Gd1 O7W H7C 112(5) . . ?
Gd1 O7W H7D 144(5) . . ?
H7C O7W H7D 104(3) . . ?

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
O7 S1 O5 Gd1 -55.6(4) . . . . ?
O6 S1 O5 Gd1 177.1(3) . . . . ?
C4 S1 O5 Gd1 62.9(4) . . . . ?
O12 S3 O11 Na1 -14.5(8) . . . . ?
O13 S3 O11 Na1 111.7(7) . . . . ?
C18 S3 O11 Na1 -132.4(6) . . . . ?
O16 S4 O14 Na1 136.4(2) . . . 2_676 ?
O15 S4 O14 Na1 9.7(3) . . . 2_676 ?
C25 S4 O14 Na1 -106.8(2) . . . 2_676 ?
O1 C1 C2 C3 -176.6(3) . . . . ?
C6 C1 C2 C3 1.8(6) . . . . ?
O1 C1 C2 C28 5.2(6) . . . . ?
C6 C1 C2 C28 -176.3(4) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C28 C2 C3 C4 177.9(4) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C2 C3 C4 S1 176.9(3) . . . . ?
O7 S1 C4 C5 -8.4(4) . . . . ?
O6 S1 C4 C5 112.5(4) . . . . ?
O5 S1 C4 C5 -130.1(4) . . . . ?
O7 S1 C4 C3 173.6(3) . . . . ?
O6 S1 C4 C3 -65.6(4) . . . . ?
O5 S1 C4 C3 51.8(4) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
S1 C4 C5 C6 -177.0(3) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C4 C5 C6 C7 -179.3(4) . . . . ?
O1 C1 C6 C5 176.5(4) . . . . ?
C2 C1 C6 C5 -1.9(6) . . . . ?
O1 C1 C6 C7 -3.8(6) . . . . ?
C2 C1 C6 C7 177.9(4) . . . . ?
C5 C6 C7 C9 90.4(5) . . . . ?
C1 C6 C7 C9 -89.3(5) . . . . ?
O2 C8 C9 C10 -178.8(4) . . . . ?
C13 C8 C9 C10 0.6(6) . . . . ?
O2 C8 C9 C7 3.2(6) . . . . ?
C13 C8 C9 C7 -177.5(4) . . . . ?
C6 C7 C9 C10 -88.9(5) . . . . ?
C6 C7 C9 C8 89.2(5) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C7 C9 C10 C11 178.9(4) . . . . ?
C9 C10 C11 C12 -1.4(7) . . . . ?
C9 C10 C11 S2 -177.4(3) . . . . ?
O8B S2 C11 C10 2.9(6) . . . . ?
O9A S2 C11 C10 72.3(5) . . . . ?
O10B S2 C11 C10 -124.0(6) . . . . ?
O8A S2 C11 C10 -48.3(5) . . . . ?
O10A S2 C11 C10 -173.4(4) . . . . ?
O9B S2 C11 C10 123.4(6) . . . . ?
O8B S2 C11 C12 -173.2(6) . . . . ?
O9A S2 C11 C12 -103.8(5) . . . . ?
O10B S2 C11 C12 59.9(6) . . . . ?
O8A S2 C11 C12 135.6(5) . . . . ?
O10A S2 C11 C12 10.5(5) . . . . ?
O9B S2 C11 C12 -52.7(6) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
S2 C11 C12 C13 176.6(4) . . . . ?
C11 C12 C13 C8 0.9(7) . . . . ?
C11 C12 C13 C14 -176.9(4) . . . . ?
O2 C8 C13 C12 177.9(4) . . . . ?
C9 C8 C13 C12 -1.5(6) . . . . ?
O2 C8 C13 C14 -4.4(6) . . . . ?
C9 C8 C13 C14 176.3(4) . . . . ?
C12 C13 C14 C16 87.3(5) . . . . ?
C8 C13 C14 C16 -90.4(5) . . . . ?
O3 C15 C16 C17 -178.8(4) . . . . ?
C20 C15 C16 C17 0.1(6) . . . . ?
O3 C15 C16 C14 4.5(6) . . . . ?
C20 C15 C16 C14 -176.6(4) . . . . ?
C13 C14 C16 C17 -89.1(5) . . . . ?
C13 C14 C16 C15 87.5(5) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C14 C16 C17 C18 177.1(4) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C16 C17 C18 S3 -175.0(3) . . . . ?
O11 S3 C18 C19 -107.2(4) . . . . ?
O12 S3 C18 C19 131.6(4) . . . . ?
O13 S3 C18 C19 12.3(4) . . . . ?
O11 S3 C18 C17 67.4(5) . . . . ?
O12 S3 C18 C17 -53.8(4) . . . . ?
O13 S3 C18 C17 -173.1(4) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
S3 C18 C19 C20 174.4(3) . . . . ?
C18 C19 C20 C15 0.7(6) . . . . ?
C18 C19 C20 C21 -178.4(4) . . . . ?
O3 C15 C20 C19 178.2(4) . . . . ?
C16 C15 C20 C19 -0.6(6) . . . . ?
O3 C15 C20 C21 -2.8(6) . . . . ?
C16 C15 C20 C21 178.4(4) . . . . ?
C19 C20 C21 C23 90.4(5) . . . . ?
C15 C20 C21 C23 -88.5(5) . . . . ?
O4 C22 C23 C24 -177.3(4) . . . . ?
C27 C22 C23 C24 0.7(6) . . . . ?
O4 C22 C23 C21 2.8(6) . . . . ?
C27 C22 C23 C21 -179.2(4) . . . . ?
C20 C21 C23 C24 -90.9(5) . . . . ?
C20 C21 C23 C22 89.0(5) . . . . ?
C22 C23 C24 C25 1.4(6) . . . . ?
C21 C23 C24 C25 -178.8(4) . . . . ?
C23 C24 C25 C26 -2.1(6) . . . . ?
C23 C24 C25 S4 176.3(3) . . . . ?
O14 S4 C25 C26 -126.6(3) . . . . ?
O16 S4 C25 C26 -6.0(4) . . . . ?
O15 S4 C25 C26 113.4(3) . . . . ?
O14 S4 C25 C24 55.0(4) . . . . ?
O16 S4 C25 C24 175.6(3) . . . . ?
O15 S4 C25 C24 -65.0(4) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
S4 C25 C26 C27 -177.6(3) . . . . ?
C25 C26 C27 C22 1.3(6) . . . . ?
C25 C26 C27 C28 -177.4(4) . . . . ?
O4 C22 C27 C26 175.9(4) . . . . ?
C23 C22 C27 C26 -2.0(6) . . . . ?
O4 C22 C27 C28 -5.5(6) . . . . ?
C23 C22 C27 C28 176.6(4) . . . . ?
C3 C2 C28 C27 -88.2(5) . . . . ?
C1 C2 C28 C27 89.9(5) . . . . ?
C26 C27 C28 C2 90.3(5) . . . . ?
C22 C27 C28 C2 -88.3(5) . . . . ?

_refine_diff_density_max         3.662
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.136

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_dm82
_database_code_depnum_ccdc_archive 'CCDC 1449712'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_vrf_PLAT306_dm82                
;
RESPONSE: These are the oxygen atoms of water molecules in 
the structure. Rather than place the hydrogen atoms at 
arbitrary positions and introduce bias in the refinement, 
the hydrogen atoms of water have been omitted.    
;

_vrf_PLAT430_dm82                
;
RESPONSE: These distances correspond to hydrogen bonds 
between water and hydrogen bond acceptors.   
Rather than place the hydrogen atoms at 
arbitrary positions and introduce bias in the refinement, 
the hydrogen atoms of water have been omitted.  
;

_vrf_PLAT201_dm82                
;
RESPONSE: This alert appears to be in error. There are 
no non-H atoms refined with isotropic displacement parameters
in the model. A few atoms are restrained to refine with
adps close to isotropic behaviour.  
;

_vrf_PLAT097_dm82                
;
RESPONSE: The crystal examined was found to be twinned. 
Inclusion of the second twin component in the final 
refinement leads to a much better fit. However the
relatively high residual maximum electron density is a
reflection of the difficulties associated with this
twinning. 
;

_vrf_DIFMX01_dm82                
;
RESPONSE: The crystal examined was found to be twinned. 
Inclusion of the second twin component in the final 
refinement leads to a much better fit. However the
relatively high residual maximum electron density is a
reflection of the difficulties associated with this
twinning. 
;

_vrf_PLAT213_dm82                
;
RESPONSE: The crystal examined was found to be 
twinned. Within the structure there are a very large
number of unique atoms. A few of these atoms have 
displacement parameters that differ from isotropic
behaviour. The ORTEP shows there is no serious 
problem with this structure. 
;

_vrf_DIFMX02_dm82                
;
RESPONSE: The crystal examined was found to be twinned. 
Inclusion of the second twin component in the final 
refinement leads to a much better fit. However the
relatively high residual maximum electron density is a
reflection of the difficulties associated with this
twinning. 
;

_vrf_PLAT026_dm82                
;
RESPONSE: The crystal examined was found to be 
twinned. The twin fraction of the second component
was found to be about 0.16. All the data from the two 
twin components were included in the refinement. 
Particularly for the second component this meant 
including a fair portion of weak data.  
;

_vrf_PLAT309_dm82                
;
RESPONSE: These fairly short C-O distances correspond 
to the phenoxide of the calixarenes. It would be 
entirely expected on chemical grounds that these C-O 
bonds would have double bond character and would therefore
be rather short.  
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C56 H32 O50 S8 Tb3, C112 H64 O94 S16 Tb5, 51(O)
;
_chemical_formula_sum            'C168 H96 O195 S24 Tb8'
_chemical_formula_weight         7275.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.504(4)
_cell_length_b                   23.227(3)
_cell_length_c                   38.406(7)
_cell_angle_alpha                73.798(12)
_cell_angle_beta                 80.363(16)
_cell_angle_gamma                85.658(15)
_cell_volume                     13932(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    39114
_cell_measurement_theta_min      1.25
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_F_000             7136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.301
_shelx_estimated_absorpt_T_min   0.517
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   Analytical
_exptl_absorpt_correction_T_min  0.4826
_exptl_absorpt_correction_T_max  0.7681
_exptl_absorpt_process_details   
;
A face-index absroption correction was applied 
within the Stoe X-AREA suite that is suitable
for twinned crystals. 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            156086
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.117
_diffrn_reflns_theta_max         25.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             156086
_reflns_number_gt                69332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'Stoe X-AREA'
_computing_cell_refinement       'Stoe X-AREA'
_computing_data_reduction        'Stoe X-AREA'
_computing_structure_solution    SHELXs-86
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1582P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         156086
_refine_ls_number_parameters     3557
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.2453
_refine_ls_wR_factor_gt          0.2125
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_restrained_S_all      0.823
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.64901(3) 0.06718(2) 0.22347(2) 0.01608(12) Uani 1 1 d . . . . .
O1W O 0.6789(6) 0.1490(4) 0.1700(2) 0.029(2) Uani 1 1 d . . . . .
O2W O 0.5163(5) 0.0912(5) 0.2077(3) 0.041(3) Uani 1 1 d . . . . .
O3W O 0.5818(5) -0.0267(4) 0.2425(2) 0.024(2) Uani 1 1 d . . . . .
O4W O 0.7593(5) -0.0066(4) 0.2316(2) 0.024(2) Uani 1 1 d . . . . .
O5W O 0.6328(5) 0.0280(3) 0.2893(2) 0.0185(18) Uani 1 1 d . . . . .
O6W O 0.5969(6) 0.1512(4) 0.2468(2) 0.029(2) Uani 1 1 d . . . . .
Tb2 Tb 0.64073(3) 0.11587(2) -0.00740(2) 0.01670(13) Uani 1 1 d . . . . .
O7W O 0.5739(6) 0.0401(4) -0.0255(3) 0.038(2) Uani 1 1 d . . . . .
O8W O 0.5045(5) 0.1027(4) 0.0253(3) 0.028(2) Uani 1 1 d . . . . .
O9W O 0.6349(5) 0.1575(3) -0.0716(2) 0.0194(19) Uani 1 1 d . . . . .
O10W O 0.5827(6) 0.2146(4) -0.0185(2) 0.027(2) Uani 1 1 d . . . . .
O11W O 0.7632(6) 0.1740(4) -0.0271(2) 0.029(2) Uani 1 1 d . . . . .
O12W O 0.6616(6) 0.0311(4) 0.0411(2) 0.029(2) Uani 1 1 d . . . . .
Tb3 Tb 0.58892(4) 0.59096(3) 0.11756(2) 0.02694(15) Uani 1 1 d . . . . .
O13W O 0.5157(6) 0.5639(4) 0.1789(3) 0.039(3) Uani 1 1 d . . . . .
O14W O 0.6629(6) 0.6378(4) 0.1506(3) 0.039(2) Uani 1 1 d . . . . .
O15W O 0.5007(7) 0.6750(4) 0.1258(3) 0.043(3) Uani 1 1 d . . . . .
O16W O 0.5098(6) 0.6210(4) 0.0694(3) 0.036(2) Uani 1 1 d . . . . .
O17W O 0.6557(6) 0.5476(4) 0.0698(3) 0.035(2) Uani 1 1 d . . . . .
O18W O 0.5155(6) 0.5026(4) 0.1257(3) 0.037(2) Uani 1 1 d . . . . .
Tb4 Tb 0.36205(4) 0.55095(2) 0.67380(2) 0.01780(13) Uani 1 1 d . . . . .
O19W O 0.3466(6) 0.6368(4) 0.6253(2) 0.030(2) Uani 1 1 d . . . . .
O20W O 0.4233(5) 0.6282(4) 0.6936(2) 0.024(2) Uani 1 1 d . . . . .
O21W O 0.5018(5) 0.5644(4) 0.6437(2) 0.030(2) Uani 1 1 d . . . . .
O22W O 0.2436(5) 0.4901(4) 0.6931(2) 0.029(2) Uani 1 1 d . . . . .
O23W O 0.4219(6) 0.4525(4) 0.6855(3) 0.033(2) Uani 1 1 d . . . . .
O24W O 0.3637(5) 0.5088(3) 0.7391(2) 0.0194(19) Uani 1 1 d . . . . .
Tb5 Tb 0.35175(4) 0.59392(3) 0.44294(2) 0.01877(13) Uani 1 1 d . . . . .
O25W O 0.3644(7) 0.6383(5) 0.3779(3) 0.044(3) Uani 1 1 d . U . . .
O26W O 0.2319(6) 0.6582(4) 0.4379(3) 0.037(2) Uani 1 1 d . . . . .
O27W O 0.4151(5) 0.6894(4) 0.4240(3) 0.032(2) Uani 1 1 d . . . . .
O28W O 0.4844(5) 0.5749(4) 0.4607(3) 0.035(2) Uani 1 1 d . . . . .
O29W O 0.3260(6) 0.5104(4) 0.4950(3) 0.033(2) Uani 1 1 d . . . . .
O30W O 0.4221(8) 0.5207(6) 0.4143(3) 0.067(3) Uani 1 1 d . . . . .
Tb6 Tb 0.45727(4) 0.88230(3) 0.40891(2) 0.02418(15) Uani 1 1 d . . . . .
O31W O 0.4360(7) 0.9667(4) 0.3584(3) 0.041(3) Uani 1 1 d . . . . .
O32W O 0.5963(6) 0.9051(4) 0.3830(3) 0.038(2) Uani 1 1 d . . . . .
O33W O 0.5304(6) 0.9076(4) 0.4521(2) 0.035(2) Uani 1 1 d . . . . .
O34W O 0.5217(7) 0.7891(4) 0.4338(3) 0.052(3) Uani 1 1 d . . . . .
O35W O 0.4940(6) 0.8397(4) 0.3576(3) 0.038(2) Uani 1 1 d . . . . .
O36W O 0.3790(6) 0.8374(4) 0.4665(2) 0.028(2) Uani 1 1 d . . . . .
Tb7 Tb 0.36906(3) 1.21460(2) 0.34301(2) 0.01593(12) Uani 1 1 d . . . . .
O37W O 0.5042(5) 1.2341(4) 0.3095(2) 0.024(2) Uani 1 1 d . . . . .
O38W O 0.3461(5) 1.3004(3) 0.2942(2) 0.024(2) Uani 1 1 d . . . . .
O39W O 0.4289(6) 1.2927(4) 0.3601(2) 0.026(2) Uani 1 1 d . . . . .
O40W O 0.3760(5) 1.1742(3) 0.4090(2) 0.0204(19) Uani 1 1 d . . . . .
O41W O 0.2582(5) 1.1455(4) 0.3662(2) 0.024(2) Uani 1 1 d . . . . .
O42W O 0.4386(5) 1.1185(4) 0.3530(2) 0.026(2) Uani 1 1 d . . . . .
Tb8 Tb 0.35513(3) 1.26763(2) 0.11063(2) 0.01613(13) Uani 1 1 d . . . . .
O43W O 0.3698(5) 1.3053(3) 0.0441(2) 0.0187(18) Uani 1 1 d . U . . .
O44W O 0.4174(5) 1.3637(3) 0.0910(2) 0.0202(19) Uani 1 1 d . . . . .
O45W O 0.2417(5) 1.3384(4) 0.1029(2) 0.0231(19) Uani 1 1 d . . . . .
O46W O 0.4912(5) 1.2515(4) 0.1242(2) 0.027(2) Uani 1 1 d . . . . .
O47W O 0.3295(6) 1.1845(4) 0.1635(2) 0.029(2) Uani 1 1 d . . . . .
O48W O 0.4131(6) 1.1844(4) 0.0875(2) 0.031(2) Uani 1 1 d . . . . .
S1 S 0.72343(19) -0.31046(14) 0.04017(8) 0.0214(7) Uani 1 1 d . . . . .
O1 O 0.6694(5) -0.3315(4) 0.0753(2) 0.024(2) Uani 1 1 d . . . . .
O2 O 0.6850(6) -0.2617(4) 0.0152(3) 0.037(2) Uani 1 1 d . . . . .
O3 O 0.7511(6) -0.3584(4) 0.0237(2) 0.032(2) Uani 1 1 d . . . . .
S2 S 0.7126(2) -0.34209(14) 0.24467(9) 0.0265(7) Uani 1 1 d . . . . .
O4 O 0.6847(5) -0.3874(4) 0.2302(2) 0.025(2) Uani 1 1 d . . . . .
O5 O 0.7489(7) -0.3692(4) 0.2781(3) 0.046(3) Uani 1 1 d . . . . .
O6 O 0.6511(7) -0.2980(4) 0.2487(3) 0.056(3) Uani 1 1 d . . . . .
S3 S 0.65802(19) -0.01248(13) 0.15205(8) 0.0194(6) Uani 1 1 d . . . . .
O7 O 0.6125(5) -0.0624(4) 0.1772(2) 0.028(2) Uani 1 1 d . . . . .
O8 O 0.6630(5) 0.0346(4) 0.1699(2) 0.0230(19) Uani 1 1 d . . . . .
O9 O 0.6262(5) 0.0105(4) 0.1176(2) 0.027(2) Uani 1 1 d . . . . .
S4 S 0.78846(18) 0.01349(13) -0.04689(8) 0.0182(6) Uani 1 1 d . . . . .
O10 O 0.7267(6) -0.0277(4) -0.0483(3) 0.033(2) Uani 1 1 d . . . . .
O11 O 0.7494(5) 0.0633(4) -0.0333(2) 0.0203(19) Uani 1 1 d . . . . .
O12 O 0.8424(6) 0.0349(4) -0.0813(2) 0.028(2) Uani 1 1 d . . . . .
C1 C 0.9564(7) -0.2503(5) 0.0642(3) 0.019(3) Uani 1 1 d . . . . .
C2 C 0.9309(7) -0.2226(5) 0.0313(3) 0.017(3) Uani 1 1 d . . . . .
C3 C 0.8565(8) -0.2395(5) 0.0244(3) 0.021(3) Uani 1 1 d . . . . .
H3 H 0.8373 -0.2202 0.0019 0.026 Uiso 1 1 calc R U . . .
C4 C 0.8106(7) -0.2842(5) 0.0504(3) 0.017(3) Uani 1 1 d . . . . .
C5 C 0.8385(8) -0.3120(5) 0.0841(3) 0.020(3) Uani 1 1 d . . . . .
H5 H 0.8068 -0.3423 0.1019 0.024 Uiso 1 1 calc R U . . .
C6 C 0.9115(7) -0.2956(5) 0.0916(3) 0.015(2) Uani 1 1 d . . . . .
C7 C 0.9413(8) -0.3268(5) 0.1280(3) 0.019(3) Uani 1 1 d . . . . .
H7A H 1.0013 -0.3223 0.1253 0.023 Uiso 1 1 calc R U . . .
H7B H 0.9306 -0.3702 0.1345 0.023 Uiso 1 1 calc R U . . .
C8 C 0.9225(8) -0.2458(5) 0.1619(3) 0.021(3) Uani 1 1 d . . . . .
C9 C 0.8975(7) -0.3002(5) 0.1587(3) 0.017(3) Uani 1 1 d . . . . .
C10 C 0.8337(8) -0.3296(5) 0.1843(3) 0.020(3) Uani 1 1 d . . . . .
H10 H 0.8172 -0.3672 0.1831 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7936(8) -0.3044(5) 0.2118(3) 0.019(3) Uani 1 1 d . . . . .
C12 C 0.8162(8) -0.2495(5) 0.2135(3) 0.021(3) Uani 1 1 d . . . . .
H12 H 0.7872 -0.2321 0.2318 0.025 Uiso 1 1 calc R U . . .
C13 C 0.8813(7) -0.2189(5) 0.1888(3) 0.016(3) Uani 1 1 d . . . . .
C14 C 0.9056(8) -0.1579(5) 0.1903(3) 0.020(3) Uani 1 1 d . . . . .
H14A H 0.8854 -0.1528 0.2150 0.024 Uiso 1 1 calc R U . . .
H14B H 0.9663 -0.1561 0.1861 0.024 Uiso 1 1 calc R U . . .
C15 C 0.9205(7) -0.0801(5) 0.1289(3) 0.016(3) Uani 1 1 d . . . . .
C16 C 0.8715(7) -0.1074(5) 0.1623(3) 0.017(3) Uani 1 1 d . . . . .
C17 C 0.7907(8) -0.0865(5) 0.1686(3) 0.020(3) Uani 1 1 d . . . . .
H17 H 0.7563 -0.1044 0.1909 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7597(7) -0.0394(5) 0.1424(3) 0.016(2) Uani 1 1 d . . . . .
C19 C 0.8089(7) -0.0127(5) 0.1099(3) 0.018(3) Uani 1 1 d . . . . .
H19 H 0.7869 0.0200 0.0927 0.022 Uiso 1 1 calc R U . . .
C20 C 0.8899(8) -0.0324(5) 0.1017(3) 0.019(3) Uani 1 1 d . . . . .
C21 C 0.9407(7) -0.0031(5) 0.0653(3) 0.016(3) Uani 1 1 d . . . . .
H21A H 0.9998 -0.0093 0.0676 0.019 Uiso 1 1 calc R U . . .
H21B H 0.9282 0.0406 0.0586 0.019 Uiso 1 1 calc R U . . .
C22 C 0.9595(7) -0.0833(5) 0.0314(3) 0.017(3) Uani 1 1 d . . . . .
C23 C 0.9228(7) -0.0291(5) 0.0356(3) 0.016(3) Uani 1 1 d . . . . .
C24 C 0.8694(7) 0.0001(5) 0.0120(3) 0.019(3) Uani 1 1 d . . . . .
H24 H 0.8448 0.0376 0.0139 0.022 Uiso 1 1 calc R U . . .
C25 C 0.8508(7) -0.0251(5) -0.0148(3) 0.017(3) Uani 1 1 d . . . . .
C26 C 0.8851(7) -0.0810(5) -0.0174(3) 0.018(3) Uani 1 1 d . . . . .
H26 H 0.8706 -0.0987 -0.0349 0.022 Uiso 1 1 calc R U . . .
C27 C 0.9408(7) -0.1109(5) 0.0059(3) 0.017(3) Uani 1 1 d . . . . .
C28 C 0.9761(7) -0.1719(5) 0.0031(3) 0.016(3) Uani 1 1 d . . . . .
H28A H 0.9735 -0.1758 -0.0217 0.019 Uiso 1 1 calc R U . . .
H28B H 1.0347 -0.1749 0.0064 0.019 Uiso 1 1 calc R U . . .
O13 O 1.0306(5) -0.2337(4) 0.0707(2) 0.025(2) Uani 1 1 d . . . . .
O14 O 0.9901(5) -0.2202(4) 0.1389(2) 0.025(2) Uani 1 1 d . . . . .
O15 O 0.9990(5) -0.1014(4) 0.1227(2) 0.023(2) Uani 1 1 d . . . . .
O16 O 1.0176(5) -0.1113(4) 0.0534(2) 0.0228(19) Uani 1 1 d . . . . .
S5 S 0.65151(18) 0.19577(13) 0.06250(8) 0.0182(6) Uani 1 1 d . . . . .
O31 O 0.6195(5) 0.1769(4) 0.1014(2) 0.0218(19) Uani 1 1 d . U . . .
O32 O 0.6057(5) 0.2471(4) 0.0426(2) 0.025(2) Uani 1 1 d . . . . .
O33 O 0.6567(5) 0.1458(3) 0.0459(2) 0.0218(19) Uani 1 1 d . . . . .
S6 S 0.80357(19) 0.15659(13) 0.24349(8) 0.0177(6) Uani 1 1 d . . . . .
O34 O 0.7630(5) 0.1086(3) 0.2352(2) 0.0193(18) Uani 1 1 d . . . . .
O35 O 0.8609(5) 0.1320(4) 0.2693(2) 0.023(2) Uani 1 1 d . . . . .
O36 O 0.7433(5) 0.1991(4) 0.2552(2) 0.026(2) Uani 1 1 d . . . . .
S7 S 0.7363(2) 0.49071(13) 0.16938(8) 0.0210(7) Uani 1 1 d . . . . .
O37 O 0.7006(5) 0.4425(4) 0.2005(2) 0.024(2) Uani 1 1 d . . . . .
O38 O 0.7684(6) 0.5373(4) 0.1814(2) 0.030(2) Uani 1 1 d . . . . .
O39 O 0.6790(5) 0.5135(4) 0.1438(2) 0.028(2) Uani 1 1 d . . . . .
S8 S 0.7036(2) 0.52526(14) -0.03280(9) 0.0244(7) Uani 1 1 d . . . . .
O40 O 0.6944(6) 0.5801(4) -0.0208(3) 0.038(2) Uani 1 1 d . . . . .
O41 O 0.6310(6) 0.4882(5) -0.0192(3) 0.046(3) Uani 1 1 d . . . . .
O42 O 0.7284(6) 0.5370(4) -0.0721(2) 0.030(2) Uani 1 1 d . . . . .
C31 C 0.9136(7) 0.2516(5) 0.0488(3) 0.016(2) Uani 1 1 d . . . . .
C32 C 0.8647(7) 0.2815(5) 0.0225(3) 0.018(3) Uani 1 1 d . . . . .
C33 C 0.7831(8) 0.2653(5) 0.0277(3) 0.019(3) Uani 1 1 d . . . . .
H33 H 0.7478 0.2861 0.0108 0.023 Uiso 1 1 calc R U . . .
C34 C 0.7531(7) 0.2183(5) 0.0579(3) 0.018(3) Uani 1 1 d . . . . .
C35 C 0.8048(8) 0.1882(5) 0.0827(3) 0.022(3) Uani 1 1 d . . . . .
H35 H 0.7845 0.1557 0.1027 0.027 Uiso 1 1 calc R U . . .
C36 C 0.8850(7) 0.2048(5) 0.0789(3) 0.016(3) Uani 1 1 d . . . . .
C37 C 0.9392(7) 0.1728(5) 0.1070(3) 0.016(3) Uani 1 1 d . . . . .
H37A H 0.9975 0.1763 0.0954 0.019 Uiso 1 1 calc R U . . .
H37B H 0.9266 0.1297 0.1154 0.019 Uiso 1 1 calc R U . . .
C38 C 0.9623(7) 0.2519(5) 0.1396(3) 0.020(3) Uani 1 1 d . . . . .
C39 C 0.9270(7) 0.1985(5) 0.1403(3) 0.017(2) Uani 1 1 d . . . . .
C40 C 0.8767(7) 0.1701(5) 0.1726(3) 0.017(3) Uani 1 1 d . . . . .
H40 H 0.8529 0.1331 0.1746 0.021 Uiso 1 1 calc R U . . .
C41 C 0.8611(7) 0.1950(5) 0.2016(3) 0.016(3) Uani 1 1 d . . . . .
C42 C 0.8970(8) 0.2489(5) 0.1996(3) 0.024(3) Uani 1 1 d . . . . .
H42 H 0.8868 0.2654 0.2200 0.028 Uiso 1 1 calc R U . . .
C43 C 0.9468(7) 0.2778(5) 0.1683(3) 0.014(2) Uani 1 1 d . . . . .
C44 C 0.9835(8) 0.3374(5) 0.1661(3) 0.021(3) Uani 1 1 d . . . . .
H44A H 0.9838 0.3406 0.1912 0.026 Uiso 1 1 calc R U . . .
H44B H 1.0412 0.3381 0.1537 0.026 Uiso 1 1 calc R U . . .
C45 C 0.9594(7) 0.4189(5) 0.1081(3) 0.018(3) Uani 1 1 d . . . . .
C46 C 0.9357(8) 0.3912(5) 0.1453(3) 0.021(3) Uani 1 1 d . . . . .
C47 C 0.8658(7) 0.4118(5) 0.1636(3) 0.019(3) Uani 1 1 d . . . . .
H47 H 0.8489 0.3934 0.1889 0.023 Uiso 1 1 calc R U . . .
C48 C 0.8196(7) 0.4598(5) 0.1451(3) 0.019(3) Uani 1 1 d . . . . .
C49 C 0.8443(8) 0.4877(5) 0.1078(3) 0.021(3) Uani 1 1 d . . . . .
H49 H 0.8127 0.5206 0.0955 0.025 Uiso 1 1 calc R U . . .
C50 C 0.9154(7) 0.4673(5) 0.0888(3) 0.018(3) Uani 1 1 d . . . . .
C51 C 0.9385(8) 0.4968(5) 0.0483(3) 0.022(3) Uani 1 1 d . . . . .
H51A H 0.9985 0.4910 0.0414 0.027 Uiso 1 1 calc R U . . .
H51B H 0.9266 0.5405 0.0437 0.027 Uiso 1 1 calc R U . . .
C52 C 0.9173(7) 0.4182(5) 0.0163(3) 0.018(3) Uani 1 1 d . . . . .
C53 C 0.8942(8) 0.4733(5) 0.0239(3) 0.020(3) Uani 1 1 d . . . . .
C54 C 0.8277(8) 0.5064(5) 0.0086(3) 0.019(3) Uani 1 1 d . . . . .
H54 H 0.8119 0.5444 0.0128 0.023 Uiso 1 1 calc R U . . .
C55 C 0.7864(8) 0.4841(5) -0.0119(3) 0.023(3) Uani 1 1 d . . . . .
C56 C 0.8073(8) 0.4267(5) -0.0184(3) 0.022(3) Uani 1 1 d . . . . .
H56 H 0.7760 0.4112 -0.0322 0.026 Uiso 1 1 calc R U . . .
C57 C 0.8738(7) 0.3940(5) -0.0043(3) 0.017(3) Uani 1 1 d . . . . .
C58 C 0.8962(8) 0.3336(5) -0.0108(3) 0.020(3) Uani 1 1 d . . . . .
H58A H 0.9568 0.3295 -0.0165 0.024 Uiso 1 1 calc R U . . .
H58B H 0.8728 0.3309 -0.0324 0.024 Uiso 1 1 calc R U . . .
O43 O 0.9943(5) 0.2698(3) 0.0436(2) 0.0209(19) Uani 1 1 d . . . . .
O44 O 1.0180(5) 0.2790(3) 0.1088(2) 0.0203(19) Uani 1 1 d . . . . .
O45 O 1.0315(5) 0.3994(4) 0.0896(2) 0.027(2) Uani 1 1 d . . . . .
O46 O 0.9866(5) 0.3889(4) 0.0277(2) 0.026(2) Uani 1 1 d . . . . .
S9 S 0.26991(19) 0.16871(14) 0.50465(8) 0.0212(7) Uani 1 1 d . . . . .
O61 O 0.3047(6) 0.2150(4) 0.4726(3) 0.037(3) Uani 1 1 d . . . . .
O62 O 0.3260(6) 0.1473(5) 0.5317(3) 0.040(3) Uani 1 1 d . . . . .
O63 O 0.2413(6) 0.1188(4) 0.4945(2) 0.029(2) Uani 1 1 d . . . . .
S10 S 0.19914(19) 0.50104(13) 0.42327(8) 0.0191(6) Uani 1 1 d . . . . .
O64 O 0.2526(6) 0.4545(4) 0.4118(3) 0.035(2) Uani 1 1 d . . . . .
O65 O 0.1423(5) 0.5282(4) 0.3974(2) 0.026(2) Uani 1 1 d . . . . .
O66 O 0.2458(5) 0.5463(4) 0.4302(2) 0.024(2) Uani 1 1 d . . . . .
S11 S 0.35414(19) 0.47501(14) 0.60228(8) 0.0211(7) Uani 1 1 d . . . . .
O67 O 0.3833(5) 0.4964(4) 0.5636(2) 0.029(2) Uani 1 1 d . . . . .
O68 O 0.3480(5) 0.5239(4) 0.6198(2) 0.027(2) Uani 1 1 d . . . . .
O69 O 0.4039(5) 0.4257(4) 0.6210(2) 0.030(2) Uani 1 1 d . . . . .
S12 S 0.3067(2) 0.14602(13) 0.70221(9) 0.0229(7) Uani 1 1 d . . . . .
O70 O 0.3768(6) 0.1864(4) 0.6911(3) 0.034(2) Uani 1 1 d . . . . .
O71 O 0.2793(6) 0.1288(4) 0.7409(3) 0.035(2) Uani 1 1 d . . . . .
O72 O 0.3245(6) 0.0944(4) 0.6869(2) 0.029(2) Uani 1 1 d . . . . .
C61 C 0.0448(7) 0.2440(5) 0.5636(3) 0.019(3) Uani 1 1 d . . . . .
C62 C 0.0888(7) 0.1959(5) 0.5834(3) 0.019(3) Uani 1 1 d . . . . .
C63 C 0.1600(7) 0.1751(5) 0.5644(3) 0.020(3) Uani 1 1 d . . . . .
H63 H 0.1918 0.1427 0.5772 0.024 Uiso 1 1 calc R U . . .
C64 C 0.1844(7) 0.2008(5) 0.5275(3) 0.015(2) Uani 1 1 d . . . . .
C65 C 0.1387(7) 0.2479(5) 0.5084(3) 0.017(3) Uani 1 1 d . . . . .
H65 H 0.1555 0.2652 0.4829 0.021 Uiso 1 1 calc R U . . .
C66 C 0.0687(7) 0.2699(5) 0.5263(3) 0.018(3) Uani 1 1 d . . . . .
C67 C 0.0201(8) 0.3228(5) 0.5047(3) 0.021(3) Uani 1 1 d . . . . .
H67A H 0.0199 0.3182 0.4799 0.025 Uiso 1 1 calc R U . . .
H67B H -0.0376 0.3220 0.5171 0.025 Uiso 1 1 calc R U . . .
C68 C 0.0412(7) 0.4110(5) 0.5292(3) 0.015(2) Uani 1 1 d . . . . .
C69 C 0.0553(7) 0.3832(5) 0.5011(3) 0.017(3) Uani 1 1 d . . . . .
C70 C 0.1067(7) 0.4112(5) 0.4687(3) 0.020(3) Uani 1 1 d . . . . .
H70 H 0.1187 0.3925 0.4492 0.025 Uiso 1 1 calc R U . . .
C71 C 0.1396(7) 0.4656(5) 0.4650(3) 0.014(2) Uani 1 1 d . . . . .
C72 C 0.1263(7) 0.4923(5) 0.4942(3) 0.018(3) Uani 1 1 d . . . . .
H72 H 0.1515 0.5291 0.4916 0.022 Uiso 1 1 calc R U . . .
C73 C 0.0765(7) 0.4654(5) 0.5270(3) 0.018(3) Uani 1 1 d . . . . .
C74 C 0.0656(7) 0.4921(5) 0.5593(3) 0.015(2) Uani 1 1 d . . . . .
H74A H 0.0774 0.5353 0.5502 0.018 Uiso 1 1 calc R U . . .
H74B H 0.0076 0.4884 0.5713 0.018 Uiso 1 1 calc R U . . .
C75 C 0.0928(7) 0.4155(5) 0.6183(3) 0.017(3) Uani 1 1 d . . . . .
C76 C 0.1203(8) 0.4623(5) 0.5870(3) 0.020(3) Uani 1 1 d . . . . .
C77 C 0.2006(7) 0.4791(5) 0.5833(3) 0.021(3) Uani 1 1 d . . . . .
H77 H 0.2205 0.5114 0.5631 0.025 Uiso 1 1 calc R U . . .
C78 C 0.2534(7) 0.4509(5) 0.6080(3) 0.017(3) Uani 1 1 d . . . . .
C79 C 0.2242(8) 0.4049(5) 0.6385(3) 0.021(3) Uani 1 1 d . . . . .
H79 H 0.2601 0.3857 0.6554 0.025 Uiso 1 1 calc R U . . .
C80 C 0.1436(8) 0.3864(5) 0.6446(3) 0.018(3) Uani 1 1 d . . . . .
C81 C 0.1114(8) 0.3369(5) 0.6783(3) 0.019(3) Uani 1 1 d . . . . .
H81A H 0.1337 0.3413 0.6997 0.023 Uiso 1 1 calc R U . . .
H81B H 0.0507 0.3411 0.6833 0.023 Uiso 1 1 calc R U . . .
C82 C 0.0894(7) 0.2492(5) 0.6543(3) 0.018(3) Uani 1 1 d . . . . .
C83 C 0.1347(7) 0.2753(5) 0.6734(3) 0.015(3) Uani 1 1 d . . . . .
C84 C 0.2020(8) 0.2442(5) 0.6873(3) 0.022(3) Uani 1 1 d . . . . .
H84 H 0.2331 0.2609 0.7005 0.026 Uiso 1 1 calc R U . . .
C85 C 0.2247(8) 0.1870(5) 0.6815(4) 0.025(3) Uani 1 1 d . . . . .
C86 C 0.1799(8) 0.1636(5) 0.6615(3) 0.021(3) Uani 1 1 d . . . . .
H86 H 0.1963 0.1257 0.6573 0.025 Uiso 1 1 calc R U . . .
C87 C 0.1123(7) 0.1936(5) 0.6475(3) 0.018(3) Uani 1 1 d . . . . .
C88 C 0.0672(8) 0.1688(5) 0.6241(3) 0.023(3) Uani 1 1 d . . . . .
H88A H 0.0074 0.1750 0.6313 0.028 Uiso 1 1 calc R U . . .
H88B H 0.0788 0.1250 0.6295 0.028 Uiso 1 1 calc R U . . .
O73 O -0.0267(5) 0.2650(4) 0.5814(2) 0.025(2) Uani 1 1 d . . . . .
O74 O -0.0131(5) 0.3852(4) 0.5606(2) 0.022(2) Uani 1 1 d . . . . .
O75 O 0.0127(5) 0.3979(4) 0.6246(2) 0.024(2) Uani 1 1 d . . . . .
O76 O 0.0190(5) 0.2778(4) 0.6427(2) 0.024(2) Uani 1 1 d . . . . .
S13 S 0.33918(19) 0.67011(13) 0.51657(8) 0.0189(6) Uani 1 1 d . . . . .
O91 O 0.3897(5) 0.7186(4) 0.4929(2) 0.027(2) Uani 1 1 d . . . . .
O92 O 0.3689(6) 0.6440(4) 0.5510(2) 0.037(2) Uani 1 1 d . . . . .
O93 O 0.3326(5) 0.6251(4) 0.4973(2) 0.028(2) Uani 1 1 d . . . . .
S14 S 0.30647(19) 1.00279(13) 0.42717(8) 0.0201(7) Uani 1 1 d . . . . .
O94 O 0.3753(5) 0.9577(4) 0.4314(2) 0.025(2) Uani 1 1 d . . . . .
O95 O 0.2877(6) 1.0176(4) 0.3900(2) 0.026(2) Uani 1 1 d . . . . .
O96 O 0.3220(5) 1.0550(3) 0.4389(2) 0.0193(18) Uani 1 1 d . . . . .
S15 S 0.27021(19) 0.98228(13) 0.62911(8) 0.0197(7) Uani 1 1 d . . . . .
O97 O 0.3298(5) 1.0010(4) 0.5957(2) 0.025(2) Uani 1 1 d . . . . .
O98 O 0.2395(6) 1.0328(4) 0.6433(2) 0.029(2) Uani 1 1 d . . . . .
O99 O 0.3035(6) 0.9338(4) 0.6570(2) 0.026(2) Uani 1 1 d . . . . .
S16 S 0.21522(19) 0.65558(13) 0.71039(8) 0.0199(7) Uani 1 1 d . . . . .
O100 O 0.2796(5) 0.6960(4) 0.7095(2) 0.026(2) Uani 1 1 d . . . . .
O101 O 0.1631(6) 0.6368(4) 0.7457(2) 0.029(2) Uani 1 1 d . . . . .
O102 O 0.2495(5) 0.6037(3) 0.6977(2) 0.0188(18) Uani 1 1 d . . . . .
C91 C 0.0802(7) 0.7462(5) 0.5383(3) 0.016(3) Uani 1 1 d . . . . .
C92 C 0.1072(8) 0.6969(5) 0.5649(3) 0.019(3) Uani 1 1 d . . . . .
C93 C 0.1879(7) 0.6737(5) 0.5582(3) 0.021(3) Uani 1 1 d . . . . .
H93 H 0.2076 0.6405 0.5759 0.025 Uiso 1 1 calc R U . . .
C94 C 0.2390(7) 0.6997(5) 0.5255(3) 0.019(3) Uani 1 1 d . . . . .
C95 C 0.2114(8) 0.7488(5) 0.4990(3) 0.021(3) Uani 1 1 d . . . . .
H95 H 0.2473 0.7661 0.4771 0.025 Uiso 1 1 calc R U . . .
C96 C 0.1319(7) 0.7722(5) 0.5047(3) 0.017(3) Uani 1 1 d . . . . .
C97 C 0.1023(7) 0.8247(5) 0.4756(3) 0.018(3) Uani 1 1 d . . . . .
H97A H 0.1250 0.8196 0.4511 0.021 Uiso 1 1 calc R U . . .
H97B H 0.0416 0.8243 0.4783 0.021 Uiso 1 1 calc R U . . .
C98 C 0.0839(7) 0.9129(5) 0.5036(3) 0.017(3) Uani 1 1 d . . . . .
C99 C 0.1272(7) 0.8848(5) 0.4780(3) 0.017(3) Uani 1 1 d . . . . .
C100 C 0.1964(7) 0.9133(5) 0.4543(3) 0.019(3) Uani 1 1 d . . . . .
H100 H 0.2267 0.8952 0.4366 0.023 Uiso 1 1 calc R U . . .
C101 C 0.2198(7) 0.9683(5) 0.4572(3) 0.017(3) Uani 1 1 d . . . . .
C102 C 0.1767(7) 0.9942(5) 0.4832(3) 0.016(3) Uani 1 1 d . . . . .
H102 H 0.1941 1.0312 0.4849 0.019 Uiso 1 1 calc R U . . .
C103 C 0.1086(7) 0.9678(5) 0.5070(3) 0.016(3) Uani 1 1 d . . . . .
C104 C 0.0646(7) 0.9947(5) 0.5368(3) 0.017(3) Uani 1 1 d . . . . .
H10A H 0.0046 0.9918 0.5381 0.021 Uiso 1 1 calc R U . . .
H10B H 0.0771 1.0378 0.5301 0.021 Uiso 1 1 calc R U . . .
C105 C 0.0441(7) 0.9187(5) 0.6005(3) 0.019(3) Uani 1 1 d . . . . .
C106 C 0.0882(7) 0.9644(5) 0.5743(3) 0.018(3) Uani 1 1 d . . . . .
C107 C 0.1591(7) 0.9825(5) 0.5829(3) 0.018(3) Uani 1 1 d . . . . .
H107 H 0.1901 1.0139 0.5657 0.022 Uiso 1 1 calc R U . . .
C108 C 0.1852(7) 0.9546(5) 0.6169(3) 0.017(3) Uani 1 1 d . . . . .
C109 C 0.1411(7) 0.9084(5) 0.6423(3) 0.018(3) Uani 1 1 d . . . . .
H109 H 0.1593 0.8896 0.6651 0.022 Uiso 1 1 calc R U . . .
C110 C 0.0687(7) 0.8895(5) 0.6339(3) 0.016(3) Uani 1 1 d . . . . .
C111 C 0.0234(7) 0.8390(5) 0.6625(3) 0.017(3) Uani 1 1 d . . . . .
H11A H 0.0273 0.8428 0.6873 0.020 Uiso 1 1 calc R U . . .
H11B H -0.0354 0.8423 0.6597 0.020 Uiso 1 1 calc R U . . .
C112 C 0.0378(7) 0.7508(5) 0.6347(3) 0.017(3) Uani 1 1 d . . . . .
C113 C 0.0583(7) 0.7786(5) 0.6592(3) 0.017(3) Uani 1 1 d . . . . .
C114 C 0.1165(7) 0.7485(5) 0.6816(3) 0.018(3) Uani 1 1 d . . . . .
H114 H 0.1323 0.7662 0.6989 0.021 Uiso 1 1 calc R U . . .
C115 C 0.1507(7) 0.6938(5) 0.6786(3) 0.014(2) Uani 1 1 d . . . . .
C116 C 0.1291(7) 0.6672(5) 0.6533(3) 0.021(3) Uani 1 1 d . . . . .
H116 H 0.1528 0.6293 0.6518 0.025 Uiso 1 1 calc R U . . .
C117 C 0.0733(7) 0.6956(5) 0.6304(3) 0.018(3) Uani 1 1 d . . . . .
C118 C 0.0549(8) 0.6698(5) 0.6006(3) 0.019(3) Uani 1 1 d . . . . .
H11C H 0.0651 0.6258 0.6077 0.023 Uiso 1 1 calc R U . . .
H11D H -0.0038 0.6776 0.5978 0.023 Uiso 1 1 calc R U . . .
O103 O 0.0029(5) 0.7690(4) 0.5450(2) 0.0214(19) Uani 1 1 d . . . . .
O104 O 0.0135(5) 0.8877(4) 0.5250(2) 0.0215(19) Uani 1 1 d . . . . .
O105 O -0.0282(5) 0.9017(4) 0.5927(2) 0.024(2) Uani 1 1 d . . . . .
O106 O -0.0217(5) 0.7791(4) 0.6133(2) 0.0212(19) Uani 1 1 d . . . . .
S17 S 0.2820(2) 0.84205(15) 0.16808(9) 0.0256(7) Uani 1 1 d . . . . .
O121 O 0.3009(6) 0.8846(4) 0.1324(2) 0.032(2) Uani 1 1 d . . . . .
O122 O 0.3491(7) 0.8369(7) 0.1896(3) 0.068(4) Uani 1 1 d . . . . .
O123 O 0.2589(7) 0.7851(4) 0.1648(3) 0.048(3) Uani 1 1 d . . . . .
S18 S 0.20656(19) 1.17320(13) 0.09138(8) 0.0191(7) Uani 1 1 d . . . . .
O124 O 0.2700(6) 1.1307(4) 0.0819(2) 0.029(2) Uani 1 1 d . . . . .
O125 O 0.1518(5) 1.1953(4) 0.0644(2) 0.026(2) Uani 1 1 d . . . . .
O126 O 0.2429(5) 1.2231(4) 0.0994(2) 0.0220(19) Uani 1 1 d . . . . .
S19 S 0.35497(18) 1.13826(13) 0.27254(8) 0.0175(6) Uani 1 1 d . . . . .
O127 O 0.3853(5) 1.1587(4) 0.2342(2) 0.024(2) Uani 1 1 d . . . . .
O128 O 0.3520(5) 1.1867(4) 0.2903(2) 0.0217(19) Uani 1 1 d . . . . .
O129 O 0.4009(5) 1.0859(4) 0.2914(2) 0.0231(19) Uani 1 1 d . . . . .
S20 S 0.2934(2) 0.81308(14) 0.37997(9) 0.0255(7) Uani 1 1 d . . . . .
O130 O 0.3378(5) 0.8563(4) 0.3907(2) 0.029(2) Uani 1 1 d . . . . .
O131 O 0.2440(6) 0.7770(4) 0.4118(2) 0.033(2) Uani 1 1 d . . . . .
O132 O 0.3455(6) 0.7790(4) 0.3586(2) 0.031(2) Uani 1 1 d . . . . .
C121 C 0.0545(7) 0.9118(5) 0.2281(3) 0.017(3) Uani 1 1 d . . . . .
C122 C 0.1002(8) 0.8656(5) 0.2488(3) 0.018(3) Uani 1 1 d . . . . .
C123 C 0.1727(8) 0.8456(5) 0.2289(3) 0.021(3) Uani 1 1 d . . . . .
H123 H 0.2061 0.8140 0.2414 0.025 Uiso 1 1 calc R U . . .
C124 C 0.1950(8) 0.8716(5) 0.1918(3) 0.020(3) Uani 1 1 d . . . . .
C125 C 0.1473(7) 0.9185(5) 0.1730(3) 0.018(3) Uani 1 1 d . . . . .
H125 H 0.1637 0.9361 0.1475 0.022 Uiso 1 1 calc R U . . .
C126 C 0.0761(7) 0.9397(5) 0.1911(3) 0.018(3) Uani 1 1 d . . . . .
C127 C 0.0266(7) 0.9915(5) 0.1700(3) 0.020(3) Uani 1 1 d . . . . .
H12A H -0.0310 0.9902 0.1826 0.024 Uiso 1 1 calc R U . . .
H12B H 0.0265 0.9873 0.1451 0.024 Uiso 1 1 calc R U . . .
C128 C 0.0467(7) 1.0788(5) 0.1954(3) 0.016(3) Uani 1 1 d . . . . .
C129 C 0.0622(7) 1.0521(5) 0.1671(3) 0.016(2) Uani 1 1 d . . . . .
C130 C 0.1133(8) 1.0811(5) 0.1351(3) 0.021(3) Uani 1 1 d . . . . .
H130 H 0.1253 1.0638 0.1151 0.025 Uiso 1 1 calc R U . . .
C131 C 0.1468(7) 1.1358(5) 0.1329(3) 0.016(3) Uani 1 1 d . . . . .
C132 C 0.1299(7) 1.1612(5) 0.1623(3) 0.016(3) Uani 1 1 d . . . . .
H132 H 0.1531 1.1984 0.1604 0.019 Uiso 1 1 calc R U . . .
C133 C 0.0806(7) 1.1332(5) 0.1940(3) 0.015(2) Uani 1 1 d . . . . .
C134 C 0.0670(7) 1.1602(5) 0.2267(3) 0.018(3) Uani 1 1 d . . . . .
H13A H 0.0086 1.1565 0.2382 0.021 Uiso 1 1 calc R U . . .
H13B H 0.0791 1.2034 0.2179 0.021 Uiso 1 1 calc R U . . .
C135 C 0.0923(7) 1.0828(5) 0.2863(3) 0.017(3) Uani 1 1 d . . . . .
C136 C 0.1217(7) 1.1290(5) 0.2557(3) 0.017(3) Uani 1 1 d . . . . .
C137 C 0.2015(7) 1.1459(5) 0.2515(3) 0.019(3) Uani 1 1 d . . . . .
H137 H 0.2224 1.1772 0.2307 0.022 Uiso 1 1 calc R U . . .
C138 C 0.2522(7) 1.1178(5) 0.2772(3) 0.018(3) Uani 1 1 d . . . . .
C139 C 0.2208(8) 1.0722(5) 0.3078(3) 0.021(3) Uani 1 1 d . . . . .
H139 H 0.2552 1.0527 0.3253 0.025 Uiso 1 1 calc R U . . .
C140 C 0.1407(7) 1.0551(5) 0.3128(3) 0.018(3) Uani 1 1 d . . . . .
C141 C 0.1078(8) 1.0052(5) 0.3468(3) 0.020(3) Uani 1 1 d . . . . .
H14C H 0.1294 1.0097 0.3684 0.024 Uiso 1 1 calc R U . . .
H14D H 0.0470 1.0090 0.3517 0.024 Uiso 1 1 calc R U . . .
C142 C 0.0927(7) 0.9179(5) 0.3203(3) 0.017(3) Uani 1 1 d . . . . .
C143 C 0.1330(7) 0.9435(5) 0.3414(3) 0.018(3) Uani 1 1 d . . . . .
C144 C 0.1981(7) 0.9123(5) 0.3574(3) 0.021(3) Uani 1 1 d . . . . .
H144 H 0.2260 0.9293 0.3717 0.025 Uiso 1 1 calc R U . . .
C145 C 0.2228(7) 0.8557(5) 0.3528(3) 0.020(3) Uani 1 1 d . . . . .
C146 C 0.1851(7) 0.8314(5) 0.3302(3) 0.019(3) Uani 1 1 d . . . . .
H146 H 0.2038 0.7936 0.3264 0.023 Uiso 1 1 calc R U . . .
C147 C 0.1203(7) 0.8624(5) 0.3133(3) 0.017(3) Uani 1 1 d . U . . .
C148 C 0.0789(8) 0.8360(5) 0.2890(3) 0.021(3) Uani 1 1 d . . . . .
H14E H 0.0946 0.7928 0.2936 0.025 Uiso 1 1 calc R U . . .
H14F H 0.0185 0.8391 0.2960 0.025 Uiso 1 1 calc R U . . .
O133 O -0.0199(5) 0.9310(4) 0.2456(2) 0.026(2) Uani 1 1 d . . . . .
O134 O -0.0081(5) 1.0525(4) 0.2265(2) 0.0211(19) Uani 1 1 d . . . . .
O135 O 0.0118(5) 1.0647(4) 0.2915(2) 0.0200(19) Uani 1 1 d . . . . .
O136 O 0.0246(5) 0.9447(4) 0.3065(2) 0.024(2) Uani 1 1 d . . . . .
S21 S 0.34505(19) 1.34671(13) 0.18192(8) 0.0191(6) Uani 1 1 d . . . . .
O151 O 0.3390(5) 1.2983(4) 0.1649(2) 0.0222(19) Uani 1 1 d . . . . .
O152 O 0.3906(5) 1.3965(4) 0.1559(2) 0.025(2) Uani 1 1 d . . . . .
O153 O 0.3772(5) 1.3240(4) 0.2164(2) 0.025(2) Uani 1 1 d . . . . .
S22 S 0.2790(2) 1.68257(14) 0.08877(9) 0.0265(7) Uani 1 1 d . . . . .
O154 O 0.3463(7) 1.6401(5) 0.0854(3) 0.053(3) Uani 1 1 d . . . . .
O155 O 0.2404(6) 1.7039(4) 0.0558(2) 0.038(3) Uani 1 1 d . . . . .
O156 O 0.3023(6) 1.7299(4) 0.1026(2) 0.032(2) Uani 1 1 d . . . . .
S23 S 0.28074(19) 1.64955(14) 0.29268(8) 0.0228(7) Uani 1 1 d . . . . .
O157 O 0.3351(6) 1.6696(5) 0.2575(3) 0.040(3) Uani 1 1 d . . . . .
O158 O 0.2530(6) 1.6986(4) 0.3089(3) 0.031(2) Uani 1 1 d . . . . .
O159 O 0.3183(6) 1.6003(4) 0.3187(2) 0.028(2) Uani 1 1 d . . . . .
S24 S 0.21977(19) 1.31459(13) 0.38063(8) 0.0180(6) Uani 1 1 d . . . . .
O160 O 0.2852(5) 1.3539(4) 0.3802(2) 0.024(2) Uani 1 1 d . . . . .
O161 O 0.1673(6) 1.2953(4) 0.4153(2) 0.028(2) Uani 1 1 d . . . . .
O162 O 0.2540(5) 1.2626(3) 0.3676(2) 0.0204(19) Uani 1 1 d . . . . .
C151 C 0.0834(8) 1.4132(5) 0.2066(3) 0.018(3) Uani 1 1 d . . . . .
C152 C 0.1129(8) 1.3654(5) 0.2322(3) 0.019(3) Uani 1 1 d . . . . .
C153 C 0.1938(7) 1.3453(5) 0.2244(3) 0.018(3) Uani 1 1 d . . . . .
H153 H 0.2156 1.3122 0.2413 0.022 Uiso 1 1 calc R U . . .
C154 C 0.2425(7) 1.3733(5) 0.1920(3) 0.019(3) Uani 1 1 d . . . . .
C155 C 0.2120(8) 1.4212(5) 0.1663(3) 0.021(3) Uani 1 1 d . . . . .
H155 H 0.2465 1.4399 0.1442 0.025 Uiso 1 1 calc R U . . .
C156 C 0.1312(7) 1.4419(5) 0.1728(3) 0.017(3) Uani 1 1 d . . . . .
C157 C 0.0961(7) 1.4934(5) 0.1448(3) 0.018(3) Uani 1 1 d . . . . .
H15A H 0.1162 1.4888 0.1199 0.022 Uiso 1 1 calc R U . . .
H15B H 0.0354 1.4912 0.1491 0.022 Uiso 1 1 calc R U . . .
C158 C 0.0774(7) 1.5804(5) 0.1737(3) 0.018(3) Uani 1 1 d . . . . .
C159 C 0.1193(7) 1.5545(5) 0.1464(3) 0.015(2) Uani 1 1 d . . . . .
C160 C 0.1806(8) 1.5866(5) 0.1208(3) 0.022(3) Uani 1 1 d . . . . .
H160 H 0.2072 1.5711 0.1012 0.026 Uiso 1 1 calc R U . . .
C161 C 0.2035(8) 1.6420(5) 0.1235(3) 0.020(3) Uani 1 1 d . . . . .
C162 C 0.1651(8) 1.6656(5) 0.1514(3) 0.024(3) Uani 1 1 d . . . . .
H162 H 0.1820 1.7027 0.1532 0.028 Uiso 1 1 calc R U . . .
C163 C 0.1005(7) 1.6349(5) 0.1773(3) 0.017(3) Uani 1 1 d . . . . .
C164 C 0.0588(8) 1.6607(5) 0.2079(3) 0.020(3) Uani 1 1 d . . . . .
H16A H -0.0013 1.6557 0.2111 0.023 Uiso 1 1 calc R U . . .
H16B H 0.0688 1.7042 0.2012 0.023 Uiso 1 1 calc R U . . .
C165 C 0.0488(7) 1.5837(5) 0.2710(3) 0.018(3) Uani 1 1 d . . . . .
C166 C 0.0895(7) 1.6305(5) 0.2443(3) 0.020(3) Uani 1 1 d . . . . .
C167 C 0.1617(8) 1.6500(5) 0.2511(3) 0.023(3) Uani 1 1 d . . . . .
H167 H 0.1901 1.6824 0.2336 0.027 Uiso 1 1 calc R U . . .
C168 C 0.1921(7) 1.6214(5) 0.2837(3) 0.019(3) Uani 1 1 d . . . . .
C169 C 0.1514(8) 1.5742(5) 0.3098(3) 0.023(3) Uani 1 1 d . . . . .
H169 H 0.1734 1.5550 0.3316 0.027 Uiso 1 1 calc R U . . .
C170 C 0.0778(8) 1.5548(5) 0.3038(3) 0.021(3) Uani 1 1 d . . . . .
C171 C 0.0352(8) 1.5031(5) 0.3323(3) 0.021(3) Uani 1 1 d . . . . .
H17A H -0.0242 1.5064 0.3305 0.026 Uiso 1 1 calc R U . . .
H17B H 0.0411 1.5063 0.3569 0.026 Uiso 1 1 calc R U . . .
C172 C 0.0477(7) 1.4158(5) 0.3036(3) 0.018(3) Uani 1 1 d . . . . .
C173 C 0.0684(7) 1.4417(5) 0.3287(3) 0.020(3) Uani 1 1 d . . . . .
C174 C 0.1248(7) 1.4105(5) 0.3520(3) 0.017(3) Uani 1 1 d . . . . .
H174 H 0.1406 1.4275 0.3696 0.021 Uiso 1 1 calc R U . . .
C175 C 0.1568(7) 1.3546(5) 0.3490(3) 0.018(3) Uani 1 1 d . . . . .
C176 C 0.1352(7) 1.3304(5) 0.3222(3) 0.019(3) Uani 1 1 d . . . . .
H176 H 0.1578 1.2924 0.3202 0.023 Uiso 1 1 calc R U . . .
C177 C 0.0821(7) 1.3607(5) 0.2989(3) 0.015(2) Uani 1 1 d . . . . .
C178 C 0.0634(8) 1.3354(5) 0.2689(3) 0.022(3) Uani 1 1 d . . . . .
H17C H 0.0763 1.2918 0.2752 0.026 Uiso 1 1 calc R U . . .
H17D H 0.0040 1.3414 0.2671 0.026 Uiso 1 1 calc R U . . .
O163 O 0.0038(5) 1.4332(4) 0.2143(2) 0.0194(18) Uani 1 1 d . . . . .
O164 O 0.0120(5) 1.5518(4) 0.1966(2) 0.026(2) Uani 1 1 d . . . . .
O165 O -0.0252(5) 1.5659(4) 0.2650(2) 0.025(2) Uani 1 1 d . . . . .
O166 O -0.0106(5) 1.4450(4) 0.2826(2) 0.0212(19) Uani 1 1 d . . . . .
O49W O 0.8434(6) 0.1655(4) -0.0962(2) 0.030(2) Uani 1 1 d . . . . .
O50W O 0.1527(5) 1.3263(4) 0.0495(2) 0.026(2) Uani 1 1 d . . . . .
O51W O 0.8519(5) 0.4929(4) 0.2432(2) 0.029(2) Uani 1 1 d . . . . .
O52W O 0.1487(5) 0.6570(4) 0.3801(2) 0.030(2) Uani 1 1 d . . . . .
O53W O 0.3153(6) 1.3427(4) 0.4536(2) 0.035(2) Uani 1 1 d . . . . .
O54W O 0.1594(6) 1.1646(4) 0.4294(2) 0.030(2) Uani 1 1 d . . . . .
O55W O 0.6529(5) 1.1878(4) 0.3295(2) 0.028(2) Uani 1 1 d . . . . .
O56W O 0.6850(6) 0.3169(4) 0.2168(2) 0.030(2) Uani 1 1 d . . . . .
O57W O 0.5444(5) -0.2152(3) 0.2574(2) 0.0170(18) Uani 1 1 d . . . . .
O58W O 0.8534(5) 0.0012(4) 0.2844(2) 0.026(2) Uani 1 1 d . . . . .
O59W O 0.3564(6) 0.6727(4) 0.1790(3) 0.042(3) Uani 1 1 d . . . . .
O60W O 0.3075(7) 1.0650(4) 0.1743(3) 0.045(3) Uani 1 1 d . . . . .
O61W O 0.5587(5) 1.3662(4) 0.0439(2) 0.026(2) Uani 1 1 d . . . . .
O62W O 0.3192(6) 1.4186(4) 0.2882(3) 0.034(2) Uani 1 1 d . . . . .
O63W O 0.6565(5) 0.5254(4) 0.6587(2) 0.027(2) Uani 1 1 d . . . . .
O64W O 0.6803(6) -0.0874(4) 0.0481(3) 0.036(2) Uani 1 1 d . . . . .
O65W O 0.6521(6) -0.1370(4) -0.0070(2) 0.031(2) Uani 1 1 d . . . . .
O66W O 0.3439(6) 1.0093(4) 0.5196(3) 0.035(2) Uani 1 1 d . . . . .
O67W O 0.6795(8) -0.0097(4) -0.1182(3) 0.048(3) Uani 1 1 d . . . . .
O68W O 0.7949(6) 0.3439(4) 0.0956(3) 0.038(3) Uani 1 1 d . . . . .
O69W O 0.6612(6) 0.4248(4) 0.0755(3) 0.040(3) Uani 1 1 d . . . . .
O70W O 0.7059(6) 0.2687(4) 0.1583(2) 0.031(2) Uani 1 1 d . . . . .
O71W O 0.2249(7) 1.4923(5) 0.2412(3) 0.048(3) Uani 1 1 d . . . . .
O72W O 0.2072(8) 0.3221(5) 0.5719(3) 0.061(3) Uani 1 1 d . . . . .
O73W O 0.2906(6) 0.3946(4) 0.5108(3) 0.035(2) Uani 1 1 d . . . . .
O74W O 0.2094(7) 0.8199(5) 0.5764(3) 0.047(3) Uani 1 1 d . . . . .
O75W O 0.3294(7) 0.7563(4) 0.6159(3) 0.042(3) Uani 1 1 d . . . . .
O76W O 0.3263(7) 0.8877(4) 0.5233(2) 0.037(3) Uani 1 1 d . . . . .
O78W O 0.7845(9) -0.1600(6) 0.0937(4) 0.076(4) Uani 1 1 d . . . . .
O77W O 0.2133(10) 0.9945(5) 0.2380(4) 0.082(5) Uani 1 1 d . . . . .
O79W O 0.5272(5) 0.2658(4) 0.2344(2) 0.030(2) Uani 1 1 d . . . . .
O80W O 0.5414(7) 0.4427(5) 0.7240(3) 0.058(3) Uani 1 1 d . . . . .
O81W O 0.5403(6) 0.4132(4) 0.1868(3) 0.040(3) Uani 1 1 d . . . . .
O82W O 0.4796(8) -0.0867(6) 0.1470(4) 0.084(5) Uani 1 1 d . . . . .
O83W O 0.4713(7) 0.2324(6) -0.0634(3) 0.063(4) Uani 1 1 d . . . . .
O84W O 0.4913(6) 0.4367(5) -0.0171(3) 0.043(3) Uani 1 1 d . . . . .
O85W O 0.5725(6) 1.3418(4) 0.1371(3) 0.035(2) Uani 1 1 d . . . . .
O86W O 0.5558(8) 0.6917(5) 0.3767(4) 0.066(4) Uani 1 1 d . . . . .
O87W O 0.3652(6) 1.5212(4) 0.1066(3) 0.037(2) Uani 1 1 d . . . . .
O88W O 0.3428(7) 0.5491(5) 0.1798(3) 0.046(3) Uani 1 1 d . . . . .
O89W O 0.4370(6) -0.0314(4) 0.2881(3) 0.037(3) Uani 1 1 d . . . . .
O90W O 0.4685(9) 0.4027(6) 0.4302(3) 0.070(4) Uani 1 1 d . . . . .
O91W O 0.6616(8) 0.7497(6) 0.3978(4) 0.069(4) Uani 1 1 d . . . . .
O92W O 0.4805(7) 0.3549(5) 0.7827(3) 0.059(3) Uani 1 1 d . . . . .
O93W O 0.3416(9) 0.9109(8) 0.2571(4) 0.101(6) Uani 1 1 d . . . . .
O94W O 0.4767(7) 1.4343(5) 0.2581(3) 0.052(3) Uani 1 1 d . . . . .
O95W O 0.5182(8) 1.0635(6) 0.4097(3) 0.070(4) Uani 1 1 d . . . . .
O96W O 0.6672(10) 0.7607(6) 0.1454(5) 0.108(6) Uani 1 1 d . . . . .
O97W O 0.5429(8) 0.7533(5) 0.5081(4) 0.062(3) Uani 1 1 d . . . . .
O98W O 0.4778(10) 1.0705(7) 0.1023(5) 0.092(5) Uani 1 1 d . . . . .
O99W O 0.4308(12) 0.9941(8) 0.1966(5) 0.111(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O34 2.338(7) . ?
Tb1 O8 2.353(8) . ?
Tb1 O2W 2.354(9) . ?
Tb1 O1W 2.387(8) . ?
Tb1 O3W 2.393(8) . ?
Tb1 O4W 2.402(8) . ?
Tb1 O6W 2.411(8) . ?
Tb1 O5W 2.411(7) . ?
Tb2 O11 2.334(8) . ?
Tb2 O12W 2.353(8) . ?
Tb2 O10W 2.369(8) . ?
Tb2 O8W 2.380(8) . ?
Tb2 O33 2.396(8) . ?
Tb2 O9W 2.401(7) . ?
Tb2 O11W 2.411(8) . ?
Tb2 O7W 2.454(8) . ?
Tb3 O39 2.355(9) . ?
Tb3 O16W 2.359(10) . ?
Tb3 O1 2.378(7) 1_565 ?
Tb3 O18W 2.380(9) . ?
Tb3 O13W 2.397(10) . ?
Tb3 O14W 2.402(9) . ?
Tb3 O17W 2.403(9) . ?
Tb3 O15W 2.406(10) . ?
Tb4 O102 2.346(8) . ?
Tb4 O19W 2.351(8) . ?
Tb4 O23W 2.375(9) . ?
Tb4 O68 2.378(8) . ?
Tb4 O22W 2.391(8) . ?
Tb4 O21W 2.402(9) . ?
Tb4 O24W 2.429(7) . ?
Tb4 O20W 2.473(8) . ?
Tb5 O66 2.325(7) . ?
Tb5 O93 2.359(8) . ?
Tb5 O29W 2.370(8) . ?
Tb5 O28W 2.374(9) . ?
Tb5 O26W 2.387(9) . ?
Tb5 O27W 2.396(8) . ?
Tb5 O30W 2.403(11) . ?
Tb5 O25W 2.403(9) . ?
Tb6 O34W 2.359(10) . ?
Tb6 O36W 2.368(8) . ?
Tb6 O130 2.371(8) . ?
Tb6 O32W 2.379(9) . ?
Tb6 O94 2.393(9) . ?
Tb6 O31W 2.394(10) . ?
Tb6 O35W 2.414(9) . ?
Tb6 O33W 2.425(9) . ?
Tb7 O162 2.325(8) . ?
Tb7 O128 2.353(8) . ?
Tb7 O38W 2.381(8) . ?
Tb7 O37W 2.389(8) . ?
Tb7 O42W 2.393(8) . ?
Tb7 O41W 2.413(7) . ?
Tb7 O39W 2.420(8) . ?
Tb7 O40W 2.464(8) . ?
Tb8 O126 2.344(8) . ?
Tb8 O151 2.353(8) . ?
Tb8 O46W 2.368(8) . ?
Tb8 O47W 2.382(8) . ?
Tb8 O45W 2.397(8) . ?
Tb8 O44W 2.399(7) . ?
Tb8 O48W 2.417(9) . ?
Tb8 O43W 2.434(7) . ?
S1 O3 1.439(10) . ?
S1 O2 1.447(10) . ?
S1 O1 1.465(8) . ?
S1 C4 1.747(11) . ?
O1 Tb3 2.378(7) 1_545 ?
S2 O6 1.406(11) . ?
S2 O4 1.454(8) . ?
S2 O5 1.469(10) . ?
S2 C11 1.773(12) . ?
S3 O7 1.452(9) . ?
S3 O9 1.453(9) . ?
S3 O8 1.459(8) . ?
S3 C18 1.762(12) . ?
S4 O12 1.447(9) . ?
S4 O11 1.462(8) . ?
S4 O10 1.468(8) . ?
S4 C25 1.746(12) . ?
C1 C2 1.369(16) . ?
C1 O13 1.392(14) . ?
C1 C6 1.415(16) . ?
C2 C3 1.405(16) . ?
C2 C28 1.506(15) . ?
C3 C4 1.390(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(16) . ?
C5 C6 1.389(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.525(16) . ?
C7 C9 1.534(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O14 1.363(14) . ?
C8 C9 1.402(16) . ?
C8 C13 1.406(17) . ?
C9 C10 1.388(16) . ?
C10 C11 1.394(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(16) . ?
C12 C13 1.400(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.521(15) . ?
C14 C16 1.499(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O15 1.359(15) . ?
C15 C16 1.405(16) . ?
C15 C20 1.423(16) . ?
C16 C17 1.391(17) . ?
C17 C18 1.393(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(16) . ?
C19 C20 1.394(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.509(16) . ?
C21 C23 1.512(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O16 1.388(14) . ?
C22 C23 1.393(16) . ?
C22 C27 1.398(16) . ?
C23 C24 1.375(17) . ?
C24 C25 1.402(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(16) . ?
C26 C27 1.398(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.515(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
S5 O31 1.453(8) . ?
S5 O32 1.457(9) . ?
S5 O33 1.464(8) . ?
S5 C34 1.760(12) . ?
S6 O36 1.455(9) . ?
S6 O35 1.456(9) . ?
S6 O34 1.475(8) . ?
S6 C41 1.762(11) . ?
S7 O39 1.445(9) . ?
S7 O38 1.455(9) . ?
S7 O37 1.465(8) . ?
S7 C48 1.753(13) . ?
S8 O42 1.450(9) . ?
S8 O40 1.462(10) . ?
S8 O41 1.464(9) . ?
S8 C55 1.779(13) . ?
C31 C36 1.391(15) . ?
C31 O43 1.394(13) . ?
C31 C32 1.396(17) . ?
C32 C33 1.394(16) . ?
C32 C58 1.541(16) . ?
C33 C34 1.402(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(17) . ?
C35 C36 1.379(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.515(16) . ?
C37 C39 1.535(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.377(16) . ?
C38 O44 1.395(14) . ?
C38 C39 1.403(16) . ?
C39 C40 1.395(16) . ?
C40 C41 1.372(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.403(16) . ?
C42 C43 1.367(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.527(15) . ?
C44 C46 1.526(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.391(17) . ?
C45 O45 1.392(14) . ?
C45 C46 1.394(16) . ?
C46 C47 1.375(17) . ?
C47 C48 1.392(17) . ?
C47 H47 0.9500 . ?
C48 C49 1.400(16) . ?
C49 C50 1.399(17) . ?
C49 H49 0.9500 . ?
C50 C51 1.509(16) . ?
C51 C53 1.512(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O46 1.359(15) . ?
C52 C57 1.395(16) . ?
C52 C53 1.404(17) . ?
C53 C54 1.405(17) . ?
C54 C55 1.349(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.430(17) . ?
C56 C57 1.386(17) . ?
C56 H56 0.9500 . ?
C57 C58 1.502(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
S9 O63 1.455(8) . ?
S9 O61 1.456(9) . ?
S9 O62 1.465(10) . ?
S9 C64 1.763(12) . ?
S10 O66 1.454(8) . ?
S10 O64 1.461(10) . ?
S10 O65 1.462(9) . ?
S10 C71 1.753(11) . ?
S11 O67 1.438(9) . ?
S11 O69 1.449(9) . ?
S11 O68 1.464(9) . ?
S11 C78 1.753(12) . ?
S12 O71 1.430(10) . ?
S12 O72 1.467(9) . ?
S12 O70 1.474(9) . ?
S12 C85 1.763(14) . ?
C61 O73 1.386(15) . ?
C61 C62 1.392(17) . ?
C61 C66 1.393(16) . ?
C62 C63 1.403(17) . ?
C62 C88 1.506(16) . ?
C63 C64 1.380(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.385(16) . ?
C65 C66 1.381(17) . ?
C65 H65 0.9500 . ?
C66 C67 1.532(16) . ?
C67 C69 1.520(15) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.382(16) . ?
C68 O74 1.391(14) . ?
C68 C73 1.408(15) . ?
C69 C70 1.405(17) . ?
C70 C71 1.374(15) . ?
C70 H70 0.9500 . ?
C71 C72 1.406(16) . ?
C72 C73 1.394(16) . ?
C72 H72 0.9500 . ?
C73 C74 1.512(16) . ?
C74 C76 1.499(16) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 O75 1.376(14) . ?
C75 C76 1.411(16) . ?
C75 C80 1.413(16) . ?
C76 C77 1.383(17) . ?
C77 C78 1.390(17) . ?
C77 H77 0.9500 . ?
C78 C79 1.390(16) . ?
C79 C80 1.392(17) . ?
C79 H79 0.9500 . ?
C80 C81 1.520(15) . ?
C81 C83 1.507(16) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 O76 1.371(15) . ?
C82 C87 1.401(16) . ?
C82 C83 1.401(16) . ?
C83 C84 1.380(17) . ?
C84 C85 1.418(18) . ?
C84 H84 0.9500 . ?
C85 C86 1.387(17) . ?
C86 C87 1.376(17) . ?
C86 H86 0.9500 . ?
C87 C88 1.506(17) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
S13 O92 1.443(10) . ?
S13 O91 1.451(9) . ?
S13 O93 1.459(8) . ?
S13 C94 1.759(13) . ?
S14 O95 1.454(9) . ?
S14 O96 1.460(8) . ?
S14 O94 1.485(9) . ?
S14 C101 1.768(12) . ?
S15 O98 1.452(9) . ?
S15 O97 1.459(9) . ?
S15 O99 1.465(9) . ?
S15 C108 1.768(11) . ?
S16 O101 1.450(9) . ?
S16 O100 1.461(8) . ?
S16 O102 1.465(8) . ?
S16 C115 1.760(11) . ?
C91 O103 1.356(14) . ?
C91 C92 1.405(16) . ?
C91 C96 1.424(16) . ?
C92 C93 1.410(17) . ?
C92 C118 1.492(15) . ?
C93 C94 1.396(17) . ?
C93 H93 0.9500 . ?
C94 C95 1.405(17) . ?
C95 C96 1.388(17) . ?
C95 H95 0.9500 . ?
C96 C97 1.519(16) . ?
C97 C99 1.517(16) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 O104 1.372(14) . ?
C98 C99 1.398(17) . ?
C98 C103 1.416(16) . ?
C99 C100 1.413(16) . ?
C100 C101 1.402(16) . ?
C100 H100 0.9500 . ?
C101 C102 1.377(16) . ?
C102 C103 1.386(16) . ?
C102 H102 0.9500 . ?
C103 C104 1.508(16) . ?
C104 C106 1.518(16) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C105 C110 1.384(17) . ?
C105 O105 1.388(14) . ?
C105 C106 1.395(16) . ?
C106 C107 1.391(16) . ?
C107 C108 1.409(16) . ?
C107 H107 0.9500 . ?
C108 C109 1.389(15) . ?
C109 C110 1.417(16) . ?
C109 H109 0.9500 . ?
C110 C111 1.510(15) . ?
C111 C113 1.506(16) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 C113 1.379(16) . ?
C112 O106 1.393(14) . ?
C112 C117 1.409(16) . ?
C113 C114 1.410(16) . ?
C114 C115 1.377(16) . ?
C114 H114 0.9500 . ?
C115 C116 1.391(17) . ?
C116 C117 1.383(17) . ?
C116 H116 0.9500 . ?
C117 C118 1.513(16) . ?
C118 H11C 0.9900 . ?
C118 H11D 0.9900 . ?
S17 O123 1.448(10) . ?
S17 O121 1.449(9) . ?
S17 O122 1.467(11) . ?
S17 C124 1.768(13) . ?
S18 O125 1.449(9) . ?
S18 O124 1.455(10) . ?
S18 O126 1.471(8) . ?
S18 C131 1.760(11) . ?
S19 O127 1.429(8) . ?
S19 O129 1.460(9) . ?
S19 O128 1.466(8) . ?
S19 C138 1.762(12) . ?
S20 O132 1.435(9) . ?
S20 O131 1.436(9) . ?
S20 O130 1.468(9) . ?
S20 C145 1.756(12) . ?
C121 C126 1.384(16) . ?
C121 C122 1.400(17) . ?
C121 O133 1.403(14) . ?
C122 C123 1.427(17) . ?
C122 C148 1.496(16) . ?
C123 C124 1.383(16) . ?
C123 H123 0.9500 . ?
C124 C125 1.394(17) . ?
C125 C126 1.391(17) . ?
C125 H125 0.9500 . ?
C126 C127 1.517(16) . ?
C127 C129 1.534(15) . ?
C127 H12A 0.9900 . ?
C127 H12B 0.9900 . ?
C128 C129 1.376(16) . ?
C128 O134 1.388(14) . ?
C128 C133 1.405(15) . ?
C129 C130 1.396(16) . ?
C130 C131 1.398(16) . ?
C130 H130 0.9500 . ?
C131 C132 1.397(16) . ?
C132 C133 1.367(16) . ?
C132 H132 0.9500 . ?
C133 C134 1.532(15) . ?
C134 C136 1.537(16) . ?
C134 H13A 0.9900 . ?
C134 H13B 0.9900 . ?
C135 C140 1.386(17) . ?
C135 O135 1.390(13) . ?
C135 C136 1.398(16) . ?
C136 C137 1.375(16) . ?
C137 C138 1.393(17) . ?
C137 H137 0.9500 . ?
C138 C139 1.398(16) . ?
C139 C140 1.376(16) . ?
C139 H139 0.9500 . ?
C140 C141 1.535(15) . ?
C141 C143 1.523(16) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 O136 1.357(14) . ?
C142 C143 1.399(16) . ?
C142 C147 1.415(16) . ?
C143 C144 1.384(17) . ?
C144 C145 1.398(17) . ?
C144 H144 0.9500 . ?
C145 C146 1.400(17) . ?
C146 C147 1.393(17) . ?
C146 H146 0.9500 . ?
C147 C148 1.522(16) . ?
C148 H14E 0.9900 . ?
C148 H14F 0.9900 . ?
S21 O153 1.455(9) . ?
S21 O152 1.462(9) . ?
S21 O151 1.467(8) . ?
S21 C154 1.775(12) . ?
S22 O154 1.442(12) . ?
S22 O156 1.448(9) . ?
S22 O155 1.457(10) . ?
S22 C161 1.772(11) . ?
S23 O158 1.456(9) . ?
S23 O157 1.467(10) . ?
S23 O159 1.467(9) . ?
S23 C168 1.768(11) . ?
S24 O161 1.438(9) . ?
S24 O160 1.461(8) . ?
S24 O162 1.472(8) . ?
S24 C175 1.751(12) . ?
C151 O163 1.373(15) . ?
C151 C152 1.381(16) . ?
C151 C156 1.417(16) . ?
C152 C153 1.394(17) . ?
C152 C178 1.513(16) . ?
C153 C154 1.380(16) . ?
C153 H153 0.9500 . ?
C154 C155 1.392(17) . ?
C155 C156 1.388(17) . ?
C155 H155 0.9500 . ?
C156 C157 1.519(16) . ?
C157 C159 1.519(15) . ?
C157 H15A 0.9900 . ?
C157 H15B 0.9900 . ?
C158 O164 1.358(14) . ?
C158 C163 1.398(15) . ?
C158 C159 1.410(17) . ?
C159 C160 1.386(16) . ?
C160 C161 1.405(16) . ?
C160 H160 0.9500 . ?
C161 C162 1.377(18) . ?
C162 C163 1.412(17) . ?
C162 H162 0.9500 . ?
C163 C164 1.510(16) . ?
C164 C166 1.528(16) . ?
C164 H16A 0.9900 . ?
C164 H16B 0.9900 . ?
C165 O165 1.393(14) . ?
C165 C166 1.393(16) . ?
C165 C170 1.396(17) . ?
C166 C167 1.394(17) . ?
C167 C168 1.400(16) . ?
C167 H167 0.9500 . ?
C168 C169 1.389(16) . ?
C169 C170 1.402(17) . ?
C169 H169 0.9500 . ?
C170 C171 1.507(16) . ?
C171 C173 1.523(16) . ?
C171 H17A 0.9900 . ?
C171 H17B 0.9900 . ?
C172 C173 1.369(17) . ?
C172 O166 1.376(14) . ?
C172 C177 1.405(16) . ?
C173 C174 1.419(17) . ?
C174 C175 1.391(16) . ?
C174 H174 0.9500 . ?
C175 C176 1.406(16) . ?
C176 C177 1.372(17) . ?
C176 H176 0.9500 . ?
C177 C178 1.514(16) . ?
C178 H17C 0.9900 . ?
C178 H17D 0.9900 . ?

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
O34 Tb1 O8 118.0(3) . . ?
O34 Tb1 O2W 142.8(3) . . ?
O8 Tb1 O2W 79.7(3) . . ?
O34 Tb1 O1W 77.4(3) . . ?
O8 Tb1 O1W 69.2(3) . . ?
O2W Tb1 O1W 79.9(3) . . ?
O34 Tb1 O3W 138.3(3) . . ?
O8 Tb1 O3W 75.4(3) . . ?
O2W Tb1 O3W 75.5(3) . . ?
O1W Tb1 O3W 139.7(3) . . ?
O34 Tb1 O4W 70.1(3) . . ?
O8 Tb1 O4W 77.3(3) . . ?
O2W Tb1 O4W 146.8(3) . . ?
O1W Tb1 O4W 113.2(3) . . ?
O3W Tb1 O4W 75.7(3) . . ?
O34 Tb1 O6W 73.7(3) . . ?
O8 Tb1 O6W 141.0(3) . . ?
O2W Tb1 O6W 73.2(3) . . ?
O1W Tb1 O6W 78.8(3) . . ?
O3W Tb1 O6W 122.3(3) . . ?
O4W Tb1 O6W 137.7(3) . . ?
O34 Tb1 O5W 80.3(3) . . ?
O8 Tb1 O5W 140.8(3) . . ?
O2W Tb1 O5W 107.0(3) . . ?
O1W Tb1 O5W 149.5(3) . . ?
O3W Tb1 O5W 69.4(3) . . ?
O4W Tb1 O5W 77.7(3) . . ?
O6W Tb1 O5W 75.2(3) . . ?
O11 Tb2 O12W 76.5(3) . . ?
O11 Tb2 O10W 138.7(3) . . ?
O12W Tb2 O10W 141.1(3) . . ?
O11 Tb2 O8W 141.2(3) . . ?
O12W Tb2 O8W 79.5(3) . . ?
O10W Tb2 O8W 76.2(3) . . ?
O11 Tb2 O33 118.4(3) . . ?
O12W Tb2 O33 69.7(3) . . ?
O10W Tb2 O33 76.4(3) . . ?
O8W Tb2 O33 80.0(3) . . ?
O11 Tb2 O9W 78.8(3) . . ?
O12W Tb2 O9W 148.4(3) . . ?
O10W Tb2 O9W 69.5(3) . . ?
O8W Tb2 O9W 109.2(3) . . ?
O33 Tb2 O9W 140.8(3) . . ?
O11 Tb2 O11W 68.7(3) . . ?
O12W Tb2 O11W 109.9(3) . . ?
O10W Tb2 O11W 79.2(3) . . ?
O8W Tb2 O11W 149.3(3) . . ?
O33 Tb2 O11W 76.6(3) . . ?
O9W Tb2 O11W 78.4(3) . . ?
O11 Tb2 O7W 75.6(3) . . ?
O12W Tb2 O7W 80.1(3) . . ?
O10W Tb2 O7W 118.6(3) . . ?
O8W Tb2 O7W 70.5(3) . . ?
O33 Tb2 O7W 141.0(3) . . ?
O9W Tb2 O7W 74.9(3) . . ?
O11W Tb2 O7W 138.7(3) . . ?
O39 Tb3 O16W 141.7(3) . . ?
O39 Tb3 O1 108.1(3) . 1_565 ?
O16W Tb3 O1 78.5(3) . 1_565 ?
O39 Tb3 O18W 76.8(3) . . ?
O16W Tb3 O18W 78.3(3) . . ?
O1 Tb3 O18W 146.1(3) 1_565 . ?
O39 Tb3 O13W 81.6(3) . . ?
O16W Tb3 O13W 117.2(3) . . ?
O1 Tb3 O13W 141.7(3) 1_565 . ?
O18W Tb3 O13W 71.7(3) . . ?
O39 Tb3 O14W 76.9(3) . . ?
O16W Tb3 O14W 137.7(3) . . ?
O1 Tb3 O14W 70.7(3) 1_565 . ?
O18W Tb3 O14W 140.8(3) . . ?
O13W Tb3 O14W 76.0(3) . . ?
O39 Tb3 O17W 72.4(3) . . ?
O16W Tb3 O17W 73.3(3) . . ?
O1 Tb3 O17W 74.7(3) 1_565 . ?
O18W Tb3 O17W 75.1(3) . . ?
O13W Tb3 O17W 141.6(3) . . ?
O14W Tb3 O17W 122.8(3) . . ?
O39 Tb3 O15W 146.4(3) . . ?
O16W Tb3 O15W 71.0(3) . . ?
O1 Tb3 O15W 81.9(3) 1_565 . ?
O18W Tb3 O15W 113.1(3) . . ?
O13W Tb3 O15W 72.3(3) . . ?
O14W Tb3 O15W 76.5(4) . . ?
O17W Tb3 O15W 140.4(3) . . ?
O102 Tb4 O19W 76.2(3) . . ?
O102 Tb4 O23W 139.4(3) . . ?
O19W Tb4 O23W 141.1(3) . . ?
O102 Tb4 O68 115.8(3) . . ?
O19W Tb4 O68 69.2(3) . . ?
O23W Tb4 O68 78.2(3) . . ?
O102 Tb4 O22W 69.6(3) . . ?
O19W Tb4 O22W 113.5(3) . . ?
O23W Tb4 O22W 77.9(3) . . ?
O68 Tb4 O22W 77.2(3) . . ?
O102 Tb4 O21W 141.3(3) . . ?
O19W Tb4 O21W 79.2(3) . . ?
O23W Tb4 O21W 75.5(3) . . ?
O68 Tb4 O21W 81.7(3) . . ?
O22W Tb4 O21W 148.8(3) . . ?
O102 Tb4 O24W 79.7(3) . . ?
O19W Tb4 O24W 147.6(3) . . ?
O23W Tb4 O24W 69.6(3) . . ?
O68 Tb4 O24W 142.1(3) . . ?
O22W Tb4 O24W 76.8(3) . . ?
O21W Tb4 O24W 108.2(3) . . ?
O102 Tb4 O20W 75.1(3) . . ?
O19W Tb4 O20W 78.4(3) . . ?
O23W Tb4 O20W 119.2(3) . . ?
O68 Tb4 O20W 141.0(3) . . ?
O22W Tb4 O20W 137.7(3) . . ?
O21W Tb4 O20W 71.0(3) . . ?
O24W Tb4 O20W 74.7(3) . . ?
O66 Tb5 O93 119.1(3) . . ?
O66 Tb5 O29W 76.3(3) . . ?
O93 Tb5 O29W 69.7(3) . . ?
O66 Tb5 O28W 141.6(3) . . ?
O93 Tb5 O28W 78.2(3) . . ?
O29W Tb5 O28W 79.3(3) . . ?
O66 Tb5 O26W 69.5(3) . . ?
O93 Tb5 O26W 76.6(3) . . ?
O29W Tb5 O26W 109.7(3) . . ?
O28W Tb5 O26W 147.9(3) . . ?
O66 Tb5 O27W 139.9(3) . . ?
O93 Tb5 O27W 76.6(3) . . ?
O29W Tb5 O27W 140.7(3) . . ?
O28W Tb5 O27W 74.6(3) . . ?
O26W Tb5 O27W 80.4(3) . . ?
O66 Tb5 O30W 76.3(4) . . ?
O93 Tb5 O30W 143.3(4) . . ?
O29W Tb5 O30W 83.9(4) . . ?
O28W Tb5 O30W 72.0(4) . . ?
O26W Tb5 O30W 138.2(4) . . ?
O27W Tb5 O30W 114.3(4) . . ?
O66 Tb5 O25W 80.6(3) . . ?
O93 Tb5 O25W 138.5(3) . . ?
O29W Tb5 O25W 150.9(3) . . ?
O28W Tb5 O25W 109.7(3) . . ?
O26W Tb5 O25W 77.9(4) . . ?
O27W Tb5 O25W 67.3(3) . . ?
O30W Tb5 O25W 73.4(4) . . ?
O34W Tb6 O36W 72.3(4) . . ?
O34W Tb6 O130 104.0(4) . . ?
O36W Tb6 O130 78.7(3) . . ?
O34W Tb6 O32W 80.3(4) . . ?
O36W Tb6 O32W 139.3(3) . . ?
O130 Tb6 O32W 138.2(3) . . ?
O34W Tb6 O94 137.4(4) . . ?
O36W Tb6 O94 70.3(3) . . ?
O130 Tb6 O94 88.1(3) . . ?
O32W Tb6 O94 117.0(3) . . ?
O34W Tb6 O31W 151.5(4) . . ?
O36W Tb6 O31W 134.6(3) . . ?
O130 Tb6 O31W 77.7(3) . . ?
O32W Tb6 O31W 80.2(4) . . ?
O94 Tb6 O31W 70.6(3) . . ?
O34W Tb6 O35W 75.8(4) . . ?
O36W Tb6 O35W 127.1(3) . . ?
O130 Tb6 O35W 69.5(3) . . ?
O32W Tb6 O35W 71.6(3) . . ?
O94 Tb6 O35W 145.1(3) . . ?
O31W Tb6 O35W 78.4(3) . . ?
O34W Tb6 O33W 79.0(4) . . ?
O36W Tb6 O33W 76.8(3) . . ?
O130 Tb6 O33W 153.0(3) . . ?
O32W Tb6 O33W 68.7(3) . . ?
O94 Tb6 O33W 73.2(3) . . ?
O31W Tb6 O33W 112.5(3) . . ?
O35W Tb6 O33W 135.8(3) . . ?
O162 Tb7 O128 114.1(3) . . ?
O162 Tb7 O38W 76.1(3) . . ?
O128 Tb7 O38W 68.9(3) . . ?
O162 Tb7 O37W 141.5(3) . . ?
O128 Tb7 O37W 81.3(3) . . ?
O38W Tb7 O37W 77.6(3) . . ?
O162 Tb7 O42W 140.5(3) . . ?
O128 Tb7 O42W 78.5(3) . . ?
O38W Tb7 O42W 140.0(3) . . ?
O37W Tb7 O42W 75.1(3) . . ?
O162 Tb7 O41W 70.4(3) . . ?
O128 Tb7 O41W 77.8(3) . . ?
O38W Tb7 O41W 116.4(3) . . ?
O37W Tb7 O41W 147.7(3) . . ?
O42W Tb7 O41W 76.8(3) . . ?
O162 Tb7 O39W 77.5(3) . . ?
O128 Tb7 O39W 140.2(3) . . ?
O38W Tb7 O39W 78.3(3) . . ?
O37W Tb7 O39W 70.0(3) . . ?
O42W Tb7 O39W 117.8(3) . . ?
O41W Tb7 O39W 139.0(3) . . ?
O162 Tb7 O40W 79.6(3) . . ?
O128 Tb7 O40W 142.9(3) . . ?
O38W Tb7 O40W 146.9(3) . . ?
O37W Tb7 O40W 110.0(3) . . ?
O42W Tb7 O40W 71.1(3) . . ?
O41W Tb7 O40W 74.9(3) . . ?
O39W Tb7 O40W 74.8(3) . . ?
O126 Tb8 O151 117.4(3) . . ?
O126 Tb8 O46W 145.0(3) . . ?
O151 Tb8 O46W 79.7(3) . . ?
O126 Tb8 O47W 77.0(3) . . ?
O151 Tb8 O47W 68.8(3) . . ?
O46W Tb8 O47W 82.4(3) . . ?
O126 Tb8 O45W 69.9(3) . . ?
O151 Tb8 O45W 78.0(3) . . ?
O46W Tb8 O45W 145.0(3) . . ?
O47W Tb8 O45W 113.6(3) . . ?
O126 Tb8 O44W 137.9(3) . . ?
O151 Tb8 O44W 76.8(3) . . ?
O46W Tb8 O44W 73.2(3) . . ?
O47W Tb8 O44W 140.7(3) . . ?
O45W Tb8 O44W 75.5(3) . . ?
O126 Tb8 O48W 74.6(3) . . ?
O151 Tb8 O48W 139.5(3) . . ?
O46W Tb8 O48W 73.6(3) . . ?
O47W Tb8 O48W 77.8(3) . . ?
O45W Tb8 O48W 138.4(3) . . ?
O44W Tb8 O48W 122.0(3) . . ?
O126 Tb8 O43W 79.8(3) . . ?
O151 Tb8 O43W 142.9(3) . . ?
O46W Tb8 O43W 105.2(3) . . ?
O47W Tb8 O43W 147.8(3) . . ?
O45W Tb8 O43W 78.2(3) . . ?
O44W Tb8 O43W 70.0(3) . . ?
O48W Tb8 O43W 74.7(3) . . ?
O3 S1 O2 111.4(6) . . ?
O3 S1 O1 112.1(5) . . ?
O2 S1 O1 111.5(6) . . ?
O3 S1 C4 106.7(6) . . ?
O2 S1 C4 108.8(5) . . ?
O1 S1 C4 106.0(5) . . ?
S1 O1 Tb3 148.9(5) . 1_545 ?
O6 S2 O4 112.2(7) . . ?
O6 S2 O5 113.4(7) . . ?
O4 S2 O5 111.6(5) . . ?
O6 S2 C11 106.2(6) . . ?
O4 S2 C11 107.2(5) . . ?
O5 S2 C11 105.6(6) . . ?
O7 S3 O9 113.3(5) . . ?
O7 S3 O8 110.4(5) . . ?
O9 S3 O8 111.9(5) . . ?
O7 S3 C18 106.7(5) . . ?
O9 S3 C18 108.1(5) . . ?
O8 S3 C18 106.0(5) . . ?
S3 O8 Tb1 150.3(5) . . ?
O12 S4 O11 111.3(5) . . ?
O12 S4 O10 113.6(5) . . ?
O11 S4 O10 110.7(5) . . ?
O12 S4 C25 106.6(5) . . ?
O11 S4 C25 105.9(5) . . ?
O10 S4 C25 108.2(5) . . ?
S4 O11 Tb2 155.6(5) . . ?
C2 C1 O13 118.3(10) . . ?
C2 C1 C6 123.0(11) . . ?
O13 C1 C6 118.7(10) . . ?
C1 C2 C3 118.7(11) . . ?
C1 C2 C28 122.9(10) . . ?
C3 C2 C28 118.3(10) . . ?
C4 C3 C2 120.4(11) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.7(11) . . ?
C3 C4 S1 120.5(9) . . ?
C5 C4 S1 119.6(9) . . ?
C6 C5 C4 120.8(11) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 117.4(10) . . ?
C5 C6 C7 120.1(10) . . ?
C1 C6 C7 122.5(10) . . ?
C6 C7 C9 111.0(10) . . ?
C6 C7 H7A 109.4 . . ?
C9 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C9 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
O14 C8 C9 118.0(11) . . ?
O14 C8 C13 120.3(10) . . ?
C9 C8 C13 121.6(11) . . ?
C10 C9 C8 118.4(11) . . ?
C10 C9 C7 121.3(10) . . ?
C8 C9 C7 120.2(10) . . ?
C9 C10 C11 120.7(11) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.2(11) . . ?
C12 C11 S2 119.1(9) . . ?
C10 C11 S2 120.7(9) . . ?
C11 C12 C13 121.1(11) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 117.8(10) . . ?
C12 C13 C14 121.2(10) . . ?
C8 C13 C14 121.0(10) . . ?
C16 C14 C13 112.3(9) . . ?
C16 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C16 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
O15 C15 C16 118.0(10) . . ?
O15 C15 C20 119.8(10) . . ?
C16 C15 C20 122.2(11) . . ?
C17 C16 C15 118.3(11) . . ?
C17 C16 C14 120.9(10) . . ?
C15 C16 C14 120.7(11) . . ?
C16 C17 C18 120.5(11) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.5(11) . . ?
C19 C18 S3 120.4(9) . . ?
C17 C18 S3 119.1(9) . . ?
C18 C19 C20 121.8(11) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 116.7(11) . . ?
C19 C20 C21 120.1(10) . . ?
C15 C20 C21 123.2(11) . . ?
C20 C21 C23 110.7(9) . . ?
C20 C21 H21A 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C23 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
O16 C22 C23 118.9(10) . . ?
O16 C22 C27 118.1(11) . . ?
C23 C22 C27 122.9(11) . . ?
C24 C23 C22 118.3(10) . . ?
C24 C23 C21 120.7(11) . . ?
C22 C23 C21 121.0(10) . . ?
C23 C24 C25 120.6(11) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.3(11) . . ?
C26 C25 S4 118.5(9) . . ?
C24 C25 S4 121.2(9) . . ?
C27 C26 C25 120.0(11) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C22 C27 C26 117.7(11) . . ?
C22 C27 C28 123.0(11) . . ?
C26 C27 C28 119.2(10) . . ?
C2 C28 C27 112.5(9) . . ?
C2 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C2 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
O31 S5 O32 112.7(5) . . ?
O31 S5 O33 111.4(5) . . ?
O32 S5 O33 111.5(5) . . ?
O31 S5 C34 107.8(5) . . ?
O32 S5 C34 107.0(5) . . ?
O33 S5 C34 106.1(5) . . ?
S5 O33 Tb2 145.6(5) . . ?
O36 S6 O35 113.3(5) . . ?
O36 S6 O34 111.0(5) . . ?
O35 S6 O34 111.3(5) . . ?
O36 S6 C41 107.6(5) . . ?
O35 S6 C41 107.7(5) . . ?
O34 S6 C41 105.5(5) . . ?
S6 O34 Tb1 152.5(5) . . ?
O39 S7 O38 113.2(5) . . ?
O39 S7 O37 111.1(5) . . ?
O38 S7 O37 111.8(5) . . ?
O39 S7 C48 105.5(5) . . ?
O38 S7 C48 107.1(5) . . ?
O37 S7 C48 107.8(5) . . ?
S7 O39 Tb3 149.2(6) . . ?
O42 S8 O40 112.4(5) . . ?
O42 S8 O41 112.9(6) . . ?
O40 S8 O41 112.2(7) . . ?
O42 S8 C55 106.7(6) . . ?
O40 S8 C55 104.8(6) . . ?
O41 S8 C55 107.2(6) . . ?
C36 C31 O43 120.0(10) . . ?
C36 C31 C32 122.6(11) . . ?
O43 C31 C32 117.3(10) . . ?
C33 C32 C31 118.2(10) . . ?
C33 C32 C58 119.0(10) . . ?
C31 C32 C58 122.7(10) . . ?
C32 C33 C34 119.9(11) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.9(11) . . ?
C35 C34 S5 120.9(9) . . ?
C33 C34 S5 119.2(9) . . ?
C36 C35 C34 121.3(11) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C31 118.0(11) . . ?
C35 C36 C37 120.3(10) . . ?
C31 C36 C37 121.8(10) . . ?
C36 C37 C39 112.3(10) . . ?
C36 C37 H37A 109.1 . . ?
C39 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C39 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C43 C38 O44 118.5(10) . . ?
C43 C38 C39 123.2(11) . . ?
O44 C38 C39 118.3(10) . . ?
C40 C39 C38 116.9(10) . . ?
C40 C39 C37 120.4(9) . . ?
C38 C39 C37 122.7(10) . . ?
C41 C40 C39 120.6(10) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 120.5(11) . . ?
C40 C41 S6 120.6(8) . . ?
C42 C41 S6 118.6(9) . . ?
C43 C42 C41 120.3(11) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C38 118.4(10) . . ?
C42 C43 C44 119.7(10) . . ?
C38 C43 C44 121.8(10) . . ?
C46 C44 C43 112.4(10) . . ?
C46 C44 H44A 109.1 . . ?
C43 C44 H44A 109.1 . . ?
C46 C44 H44B 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
C50 C45 O45 118.1(10) . . ?
C50 C45 C46 122.4(11) . . ?
O45 C45 C46 119.4(11) . . ?
C47 C46 C45 119.2(12) . . ?
C47 C46 C44 118.7(11) . . ?
C45 C46 C44 122.1(11) . . ?
C46 C47 C48 120.0(11) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 120.5(12) . . ?
C47 C48 S7 119.9(9) . . ?
C49 C48 S7 119.2(9) . . ?
C50 C49 C48 120.2(11) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C45 C50 C49 117.7(10) . . ?
C45 C50 C51 123.3(11) . . ?
C49 C50 C51 118.9(11) . . ?
C50 C51 C53 114.2(9) . . ?
C50 C51 H51A 108.7 . . ?
C53 C51 H51A 108.7 . . ?
C50 C51 H51B 108.7 . . ?
C53 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
O46 C52 C57 119.0(11) . . ?
O46 C52 C53 118.8(11) . . ?
C57 C52 C53 122.1(11) . . ?
C52 C53 C54 118.4(11) . . ?
C52 C53 C51 121.4(11) . . ?
C54 C53 C51 120.2(11) . . ?
C55 C54 C53 120.0(12) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 121.9(12) . . ?
C54 C55 S8 121.4(10) . . ?
C56 C55 S8 116.7(9) . . ?
C57 C56 C55 119.0(11) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C56 C57 C52 118.6(11) . . ?
C56 C57 C58 119.5(10) . . ?
C52 C57 C58 122.0(11) . . ?
C57 C58 C32 112.7(10) . . ?
C57 C58 H58A 109.1 . . ?
C32 C58 H58A 109.1 . . ?
C57 C58 H58B 109.1 . . ?
C32 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
O63 S9 O61 111.8(6) . . ?
O63 S9 O62 110.7(6) . . ?
O61 S9 O62 113.1(6) . . ?
O63 S9 C64 107.8(5) . . ?
O61 S9 C64 108.0(6) . . ?
O62 S9 C64 105.2(5) . . ?
O66 S10 O64 111.9(6) . . ?
O66 S10 O65 111.4(5) . . ?
O64 S10 O65 112.2(6) . . ?
O66 S10 C71 107.2(5) . . ?
O64 S10 C71 106.6(5) . . ?
O65 S10 C71 107.1(5) . . ?
S10 O66 Tb5 161.7(6) . . ?
O67 S11 O69 113.3(6) . . ?
O67 S11 O68 110.7(5) . . ?
O69 S11 O68 110.1(5) . . ?
O67 S11 C78 108.4(5) . . ?
O69 S11 C78 108.5(5) . . ?
O68 S11 C78 105.5(5) . . ?
S11 O68 Tb4 145.5(5) . . ?
O71 S12 O72 112.7(5) . . ?
O71 S12 O70 113.6(6) . . ?
O72 S12 O70 110.6(6) . . ?
O71 S12 C85 107.0(6) . . ?
O72 S12 C85 106.3(6) . . ?
O70 S12 C85 106.2(6) . . ?
O73 C61 C62 118.9(10) . . ?
O73 C61 C66 119.1(11) . . ?
C62 C61 C66 121.9(11) . . ?
C61 C62 C63 117.5(11) . . ?
C61 C62 C88 123.3(11) . . ?
C63 C62 C88 119.1(11) . . ?
C64 C63 C62 121.0(11) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C63 C64 C65 120.2(11) . . ?
C63 C64 S9 118.6(9) . . ?
C65 C64 S9 121.0(9) . . ?
C66 C65 C64 120.2(11) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C61 119.2(11) . . ?
C65 C66 C67 119.1(10) . . ?
C61 C66 C67 121.7(11) . . ?
C69 C67 C66 112.9(9) . . ?
C69 C67 H67A 109.0 . . ?
C66 C67 H67A 109.0 . . ?
C69 C67 H67B 109.0 . . ?
C66 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C69 C68 O74 118.5(10) . . ?
C69 C68 C73 123.3(10) . . ?
O74 C68 C73 118.1(10) . . ?
C68 C69 C70 118.2(10) . . ?
C68 C69 C67 122.6(10) . . ?
C70 C69 C67 119.2(10) . . ?
C71 C70 C69 120.1(11) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 120.8(10) . . ?
C70 C71 S10 118.8(9) . . ?
C72 C71 S10 120.3(8) . . ?
C73 C72 C71 120.6(10) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C68 116.9(10) . . ?
C72 C73 C74 121.0(10) . . ?
C68 C73 C74 122.1(10) . . ?
C76 C74 C73 112.9(10) . . ?
C76 C74 H74A 109.0 . . ?
C73 C74 H74A 109.0 . . ?
C76 C74 H74B 109.0 . . ?
C73 C74 H74B 109.0 . . ?
H74A C74 H74B 107.8 . . ?
O75 C75 C76 119.8(10) . . ?
O75 C75 C80 117.3(10) . . ?
C76 C75 C80 122.8(11) . . ?
C77 C76 C75 116.4(11) . . ?
C77 C76 C74 121.8(10) . . ?
C75 C76 C74 121.9(11) . . ?
C76 C77 C78 122.9(11) . . ?
C76 C77 H77 118.5 . . ?
C78 C77 H77 118.5 . . ?
C79 C78 C77 119.1(11) . . ?
C79 C78 S11 120.1(9) . . ?
C77 C78 S11 120.8(9) . . ?
C78 C79 C80 121.5(11) . . ?
C78 C79 H79 119.3 . . ?
C80 C79 H79 119.3 . . ?
C79 C80 C75 117.3(10) . . ?
C79 C80 C81 121.3(10) . . ?
C75 C80 C81 121.4(11) . . ?
C83 C81 C80 112.2(10) . . ?
C83 C81 H81A 109.2 . . ?
C80 C81 H81A 109.2 . . ?
C83 C81 H81B 109.2 . . ?
C80 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
O76 C82 C87 118.4(10) . . ?
O76 C82 C83 119.5(10) . . ?
C87 C82 C83 122.1(11) . . ?
C84 C83 C82 119.0(11) . . ?
C84 C83 C81 120.2(10) . . ?
C82 C83 C81 120.7(10) . . ?
C83 C84 C85 119.6(12) . . ?
C83 C84 H84 120.2 . . ?
C85 C84 H84 120.2 . . ?
C86 C85 C84 119.6(12) . . ?
C86 C85 S12 121.8(10) . . ?
C84 C85 S12 118.6(10) . . ?
C87 C86 C85 121.9(12) . . ?
C87 C86 H86 119.0 . . ?
C85 C86 H86 119.0 . . ?
C86 C87 C82 117.7(11) . . ?
C86 C87 C88 120.9(11) . . ?
C82 C87 C88 121.3(11) . . ?
C87 C88 C62 115.0(10) . . ?
C87 C88 H88A 108.5 . . ?
C62 C88 H88A 108.5 . . ?
C87 C88 H88B 108.5 . . ?
C62 C88 H88B 108.5 . . ?
H88A C88 H88B 107.5 . . ?
O92 S13 O91 112.3(6) . . ?
O92 S13 O93 111.7(6) . . ?
O91 S13 O93 110.0(5) . . ?
O92 S13 C94 108.7(6) . . ?
O91 S13 C94 107.8(5) . . ?
O93 S13 C94 106.1(5) . . ?
S13 O93 Tb5 150.9(5) . . ?
O95 S14 O96 113.8(5) . . ?
O95 S14 O94 109.9(5) . . ?
O96 S14 O94 111.9(5) . . ?
O95 S14 C101 107.8(5) . . ?
O96 S14 C101 106.5(5) . . ?
O94 S14 C101 106.6(5) . . ?
S14 O94 Tb6 148.3(5) . . ?
O98 S15 O97 111.4(5) . . ?
O98 S15 O99 111.7(5) . . ?
O97 S15 O99 111.9(5) . . ?
O98 S15 C108 106.7(5) . . ?
O97 S15 C108 107.0(5) . . ?
O99 S15 C108 107.9(5) . . ?
O101 S16 O100 114.0(5) . . ?
O101 S16 O102 111.0(5) . . ?
O100 S16 O102 111.3(5) . . ?
O101 S16 C115 106.6(5) . . ?
O100 S16 C115 108.2(5) . . ?
O102 S16 C115 105.3(5) . . ?
S16 O102 Tb4 150.5(5) . . ?
O103 C91 C92 118.6(10) . . ?
O103 C91 C96 119.8(10) . . ?
C92 C91 C96 121.6(11) . . ?
C91 C92 C93 118.7(11) . . ?
C91 C92 C118 122.6(11) . . ?
C93 C92 C118 118.6(11) . . ?
C94 C93 C92 119.7(11) . . ?
C94 C93 H93 120.2 . . ?
C92 C93 H93 120.2 . . ?
C93 C94 C95 121.2(11) . . ?
C93 C94 S13 120.0(9) . . ?
C95 C94 S13 118.8(9) . . ?
C96 C95 C94 120.2(11) . . ?
C96 C95 H95 119.9 . . ?
C94 C95 H95 119.9 . . ?
C95 C96 C91 118.6(11) . . ?
C95 C96 C97 119.8(10) . . ?
C91 C96 C97 121.6(10) . . ?
C99 C97 C96 112.9(9) . . ?
C99 C97 H97A 109.0 . . ?
C96 C97 H97A 109.0 . . ?
C99 C97 H97B 109.0 . . ?
C96 C97 H97B 109.0 . . ?
H97A C97 H97B 107.8 . . ?
O104 C98 C99 119.1(10) . . ?
O104 C98 C103 118.9(10) . . ?
C99 C98 C103 121.9(10) . . ?
C98 C99 C100 118.6(10) . . ?
C98 C99 C97 121.5(10) . . ?
C100 C99 C97 119.9(10) . . ?
C101 C100 C99 119.4(11) . . ?
C101 C100 H100 120.3 . . ?
C99 C100 H100 120.3 . . ?
C102 C101 C100 120.5(10) . . ?
C102 C101 S14 121.2(9) . . ?
C100 C101 S14 118.3(9) . . ?
C101 C102 C103 122.1(10) . . ?
C101 C102 H102 119.0 . . ?
C103 C102 H102 119.0 . . ?
C102 C103 C98 117.5(11) . . ?
C102 C103 C104 121.7(10) . . ?
C98 C103 C104 120.8(10) . . ?
C103 C104 C106 113.3(10) . . ?
C103 C104 H10A 108.9 . . ?
C106 C104 H10A 108.9 . . ?
C103 C104 H10B 108.9 . . ?
C106 C104 H10B 108.9 . . ?
H10A C104 H10B 107.7 . . ?
C110 C105 O105 118.4(10) . . ?
C110 C105 C106 123.4(11) . . ?
O105 C105 C106 118.2(11) . . ?
C107 C106 C105 117.8(11) . . ?
C107 C106 C104 118.0(10) . . ?
C105 C106 C104 124.1(10) . . ?
C106 C107 C108 120.4(10) . . ?
C106 C107 H107 119.8 . . ?
C108 C107 H107 119.8 . . ?
C109 C108 C107 120.7(10) . . ?
C109 C108 S15 119.2(9) . . ?
C107 C108 S15 120.0(8) . . ?
C108 C109 C110 119.5(11) . . ?
C108 C109 H109 120.2 . . ?
C110 C109 H109 120.2 . . ?
C105 C110 C109 118.1(10) . . ?
C105 C110 C111 124.7(10) . . ?
C109 C110 C111 117.1(10) . . ?
C113 C111 C110 111.6(10) . . ?
C113 C111 H11A 109.3 . . ?
C110 C111 H11A 109.3 . . ?
C113 C111 H11B 109.3 . . ?
C110 C111 H11B 109.3 . . ?
H11A C111 H11B 108.0 . . ?
C113 C112 O106 117.5(11) . . ?
C113 C112 C117 123.5(11) . . ?
O106 C112 C117 119.0(10) . . ?
C112 C113 C114 117.0(11) . . ?
C112 C113 C111 123.6(11) . . ?
C114 C113 C111 119.4(10) . . ?
C115 C114 C113 120.7(11) . . ?
C115 C114 H114 119.6 . . ?
C113 C114 H114 119.6 . . ?
C114 C115 C116 120.8(11) . . ?
C114 C115 S16 118.1(8) . . ?
C116 C115 S16 120.9(9) . . ?
C117 C116 C115 120.5(11) . . ?
C117 C116 H116 119.7 . . ?
C115 C116 H116 119.7 . . ?
C116 C117 C112 117.4(11) . . ?
C116 C117 C118 121.0(11) . . ?
C112 C117 C118 121.5(11) . . ?
C92 C118 C117 111.1(9) . . ?
C92 C118 H11C 109.4 . . ?
C117 C118 H11C 109.4 . . ?
C92 C118 H11D 109.4 . . ?
C117 C118 H11D 109.4 . . ?
H11C C118 H11D 108.0 . . ?
O123 S17 O121 111.3(6) . . ?
O123 S17 O122 113.6(8) . . ?
O121 S17 O122 111.0(7) . . ?
O123 S17 C124 106.8(6) . . ?
O121 S17 C124 106.8(6) . . ?
O122 S17 C124 106.9(6) . . ?
O125 S18 O124 114.1(5) . . ?
O125 S18 O126 111.0(5) . . ?
O124 S18 O126 110.9(5) . . ?
O125 S18 C131 107.7(5) . . ?
O124 S18 C131 107.3(5) . . ?
O126 S18 C131 105.4(5) . . ?
S18 O126 Tb8 151.1(5) . . ?
O127 S19 O129 112.9(5) . . ?
O127 S19 O128 111.2(5) . . ?
O129 S19 O128 111.0(5) . . ?
O127 S19 C138 107.7(5) . . ?
O129 S19 C138 107.9(5) . . ?
O128 S19 C138 105.7(5) . . ?
S19 O128 Tb7 147.1(5) . . ?
O132 S20 O131 113.9(6) . . ?
O132 S20 O130 113.5(6) . . ?
O131 S20 O130 109.5(6) . . ?
O132 S20 C145 108.1(6) . . ?
O131 S20 C145 105.1(6) . . ?
O130 S20 C145 106.1(6) . . ?
S20 O130 Tb6 149.9(6) . . ?
C126 C121 C122 125.0(11) . . ?
C126 C121 O133 116.9(11) . . ?
C122 C121 O133 118.1(10) . . ?
C121 C122 C123 115.4(10) . . ?
C121 C122 C148 125.8(11) . . ?
C123 C122 C148 118.8(11) . . ?
C124 C123 C122 121.0(11) . . ?
C124 C123 H123 119.5 . . ?
C122 C123 H123 119.5 . . ?
C123 C124 C125 120.5(11) . . ?
C123 C124 S17 118.8(10) . . ?
C125 C124 S17 120.6(9) . . ?
C126 C125 C124 120.9(10) . . ?
C126 C125 H125 119.5 . . ?
C124 C125 H125 119.5 . . ?
C121 C126 C125 117.2(11) . . ?
C121 C126 C127 123.3(11) . . ?
C125 C126 C127 119.5(10) . . ?
C126 C127 C129 111.5(9) . . ?
C126 C127 H12A 109.3 . . ?
C129 C127 H12A 109.3 . . ?
C126 C127 H12B 109.3 . . ?
C129 C127 H12B 109.3 . . ?
H12A C127 H12B 108.0 . . ?
C129 C128 O134 119.0(10) . . ?
C129 C128 C133 123.2(10) . . ?
O134 C128 C133 117.7(10) . . ?
C128 C129 C130 118.3(10) . . ?
C128 C129 C127 122.0(10) . . ?
C130 C129 C127 119.7(10) . . ?
C129 C130 C131 119.5(11) . . ?
C129 C130 H130 120.3 . . ?
C131 C130 H130 120.3 . . ?
C132 C131 C130 120.5(10) . . ?
C132 C131 S18 121.0(8) . . ?
C130 C131 S18 118.5(9) . . ?
C133 C132 C131 120.8(10) . . ?
C133 C132 H132 119.6 . . ?
C131 C132 H132 119.6 . . ?
C132 C133 C128 117.6(10) . . ?
C132 C133 C134 119.9(10) . . ?
C128 C133 C134 122.4(10) . . ?
C133 C134 C136 112.1(9) . . ?
C133 C134 H13A 109.2 . . ?
C136 C134 H13A 109.2 . . ?
C133 C134 H13B 109.2 . . ?
C136 C134 H13B 109.2 . . ?
H13A C134 H13B 107.9 . . ?
C140 C135 O135 117.9(10) . . ?
C140 C135 C136 121.8(11) . . ?
O135 C135 C136 120.3(10) . . ?
C137 C136 C135 118.7(11) . . ?
C137 C136 C134 120.0(10) . . ?
C135 C136 C134 121.4(10) . . ?
C136 C137 C138 120.8(11) . . ?
C136 C137 H137 119.6 . . ?
C138 C137 H137 119.6 . . ?
C137 C138 C139 119.1(11) . . ?
C137 C138 S19 121.9(9) . . ?
C139 C138 S19 119.0(9) . . ?
C140 C139 C138 121.2(11) . . ?
C140 C139 H139 119.4 . . ?
C138 C139 H139 119.4 . . ?
C139 C140 C135 118.4(10) . . ?
C139 C140 C141 119.9(10) . . ?
C135 C140 C141 121.7(11) . . ?
C143 C141 C140 111.0(10) . . ?
C143 C141 H14C 109.4 . . ?
C140 C141 H14C 109.4 . . ?
C143 C141 H14D 109.4 . . ?
C140 C141 H14D 109.4 . . ?
H14C C141 H14D 108.0 . . ?
O136 C142 C143 121.2(11) . . ?
O136 C142 C147 117.4(10) . . ?
C143 C142 C147 121.4(11) . . ?
C144 C143 C142 119.2(11) . . ?
C144 C143 C141 118.9(11) . . ?
C142 C143 C141 121.9(11) . . ?
C143 C144 C145 120.2(11) . . ?
C143 C144 H144 119.9 . . ?
C145 C144 H144 119.9 . . ?
C144 C145 C146 120.5(11) . . ?
C144 C145 S20 117.8(9) . . ?
C146 C145 S20 121.3(9) . . ?
C147 C146 C145 120.3(11) . . ?
C147 C146 H146 119.8 . . ?
C145 C146 H146 119.8 . . ?
C146 C147 C142 118.2(11) . . ?
C146 C147 C148 120.4(11) . . ?
C142 C147 C148 121.3(11) . . ?
C122 C148 C147 114.2(9) . . ?
C122 C148 H14E 108.7 . . ?
C147 C148 H14E 108.7 . . ?
C122 C148 H14F 108.7 . . ?
C147 C148 H14F 108.7 . . ?
H14E C148 H14F 107.6 . . ?
O153 S21 O152 114.0(5) . . ?
O153 S21 O151 111.0(5) . . ?
O152 S21 O151 110.8(5) . . ?
O153 S21 C154 107.7(5) . . ?
O152 S21 C154 107.3(5) . . ?
O151 S21 C154 105.5(5) . . ?
S21 O151 Tb8 147.4(5) . . ?
O154 S22 O156 111.2(7) . . ?
O154 S22 O155 113.5(7) . . ?
O156 S22 O155 114.1(6) . . ?
O154 S22 C161 105.2(6) . . ?
O156 S22 C161 105.6(5) . . ?
O155 S22 C161 106.3(6) . . ?
O158 S23 O157 112.4(6) . . ?
O158 S23 O159 111.0(5) . . ?
O157 S23 O159 112.0(6) . . ?
O158 S23 C168 106.8(6) . . ?
O157 S23 C168 107.2(5) . . ?
O159 S23 C168 107.0(5) . . ?
O161 S24 O160 114.7(5) . . ?
O161 S24 O162 110.5(5) . . ?
O160 S24 O162 110.6(5) . . ?
O161 S24 C175 106.6(6) . . ?
O160 S24 C175 107.8(5) . . ?
O162 S24 C175 106.2(5) . . ?
S24 O162 Tb7 147.8(5) . . ?
O163 C151 C152 118.1(10) . . ?
O163 C151 C156 118.8(10) . . ?
C152 C151 C156 123.0(12) . . ?
C151 C152 C153 117.9(11) . . ?
C151 C152 C178 123.6(11) . . ?
C153 C152 C178 118.4(11) . . ?
C154 C153 C152 120.3(11) . . ?
C154 C153 H153 119.8 . . ?
C152 C153 H153 119.8 . . ?
C153 C154 C155 121.2(11) . . ?
C153 C154 S21 120.0(9) . . ?
C155 C154 S21 118.7(9) . . ?
C156 C155 C154 120.3(11) . . ?
C156 C155 H155 119.9 . . ?
C154 C155 H155 119.9 . . ?
C155 C156 C151 117.2(11) . . ?
C155 C156 C157 121.2(10) . . ?
C151 C156 C157 121.6(11) . . ?
C159 C157 C156 113.0(9) . . ?
C159 C157 H15A 109.0 . . ?
C156 C157 H15A 109.0 . . ?
C159 C157 H15B 109.0 . . ?
C156 C157 H15B 109.0 . . ?
H15A C157 H15B 107.8 . . ?
O164 C158 C163 119.6(11) . . ?
O164 C158 C159 118.6(10) . . ?
C163 C158 C159 121.7(10) . . ?
C160 C159 C158 118.5(10) . . ?
C160 C159 C157 121.0(11) . . ?
C158 C159 C157 120.4(10) . . ?
C159 C160 C161 120.2(11) . . ?
C159 C160 H160 119.9 . . ?
C161 C160 H160 119.9 . . ?
C162 C161 C160 120.8(11) . . ?
C162 C161 S22 120.9(9) . . ?
C160 C161 S22 118.2(9) . . ?
C161 C162 C163 120.3(11) . . ?
C161 C162 H162 119.8 . . ?
C163 C162 H162 119.8 . . ?
C158 C163 C162 118.2(11) . . ?
C158 C163 C164 121.5(10) . . ?
C162 C163 C164 120.3(10) . . ?
C163 C164 C166 112.3(10) . . ?
C163 C164 H16A 109.1 . . ?
C166 C164 H16A 109.1 . . ?
C163 C164 H16B 109.1 . . ?
C166 C164 H16B 109.1 . . ?
H16A C164 H16B 107.9 . . ?
O165 C165 C166 118.4(10) . . ?
O165 C165 C170 118.5(10) . . ?
C166 C165 C170 123.1(11) . . ?
C165 C166 C167 118.3(11) . . ?
C165 C166 C164 122.7(10) . . ?
C167 C166 C164 118.9(11) . . ?
C166 C167 C168 119.6(11) . . ?
C166 C167 H167 120.2 . . ?
C168 C167 H167 120.2 . . ?
C169 C168 C167 121.3(11) . . ?
C169 C168 S23 120.0(9) . . ?
C167 C168 S23 118.6(9) . . ?
C168 C169 C170 119.9(11) . . ?
C168 C169 H169 120.1 . . ?
C170 C169 H169 120.1 . . ?
C165 C170 C169 117.8(11) . . ?
C165 C170 C171 123.4(11) . . ?
C169 C170 C171 118.8(11) . . ?
C170 C171 C173 113.9(10) . . ?
C170 C171 H17A 108.8 . . ?
C173 C171 H17A 108.8 . . ?
C170 C171 H17B 108.8 . . ?
C173 C171 H17B 108.8 . . ?
H17A C171 H17B 107.7 . . ?
C173 C172 O166 117.7(11) . . ?
C173 C172 C177 123.1(11) . . ?
O166 C172 C177 119.1(10) . . ?
C172 C173 C174 118.4(11) . . ?
C172 C173 C171 123.4(11) . . ?
C174 C173 C171 118.2(11) . . ?
C175 C174 C173 119.4(11) . . ?
C175 C174 H174 120.3 . . ?
C173 C174 H174 120.3 . . ?
C174 C175 C176 120.1(11) . . ?
C174 C175 S24 118.2(9) . . ?
C176 C175 S24 121.6(9) . . ?
C177 C176 C175 121.2(11) . . ?
C177 C176 H176 119.4 . . ?
C175 C176 H176 119.4 . . ?
C176 C177 C172 117.6(11) . . ?
C176 C177 C178 120.3(11) . . ?
C172 C177 C178 122.0(11) . . ?
C152 C178 C177 111.2(9) . . ?
C152 C178 H17C 109.4 . . ?
C177 C178 H17C 109.4 . . ?
C152 C178 H17D 109.4 . . ?
C177 C178 H17D 109.4 . . ?
H17C C178 H17D 108.0 . . ?

_refine_diff_density_max         8.675
_refine_diff_density_min         -3.446
_refine_diff_density_rms         0.305

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_DM82p
_database_code_depnum_ccdc_archive 'CCDC 1449713'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_vrf_PLAT029_DM82p               
;
RESPONSE: The crystal examined was twinned. The raw data file
was treated with Rotax. A small portion of the observed data 
(around 12%) suspected to be partially overlapped was 
omitted from the final refinement. 
;

_vrf_PLAT340_DM82p               
;
RESPONSE: The crystal examined was twinned. The ORTEP shows 
there is no serious problem with the refinement.
;

_vrf_PLAT430_DM82p               
;
RESPONSE: These lengths indicate hydrogen bonds. The water 
molecule O7w is split across two positions. Hydrogen atoms
were not assigned for this molecule.
;

_vrf_PLAT026_DM82p               
;
RESPONSE: The crystal examined was twinned. Apart from a small 
portion of reflections that were partially overlapped, all 
recorded intensities were used in the final refinement. There 
are a fair number of weak reflections; these were included in
refinement so as not to introduce bias. 
;



_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C28 H20 O16 S4, C Cl2, O, 6(H2 O)
;

_chemical_formula_sum            'C29 H32 Cl2 O23 S4'
_chemical_formula_weight         947.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9482(10)
_cell_length_b                   12.3059(8)
_cell_length_c                   15.2457(12)
_cell_angle_alpha                68.694(5)
_cell_angle_beta                 77.073(6)
_cell_angle_gamma                89.160(6)
_cell_volume                     2030.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5481
_cell_measurement_theta_min      1.45
_cell_measurement_theta_max      25.7

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.452
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9248
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_process_details   
;
A face-index absorption correction was applied
with the SToe X-AREA software.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            11167
_diffrn_reflns_av_unetI/netI     0.1811
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.475
_diffrn_reflns_theta_max         25.433
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measured_fraction_theta_full 0.862
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_Laue_measured_fraction_full 0.862
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_point_group_measured_fraction_full 0.862
_reflns_number_total             11167
_reflns_number_gt                5027
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'Stoe X-AREA'
_computing_cell_refinement       'Stoe X-AREA'
_computing_data_reduction        'Stoe X-AREA'
_computing_structure_solution    SHELXS-86
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11167
_refine_ls_number_parameters     568
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1760
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_restrained_S_all      0.846
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S1 S 0.87871(15) 0.21280(14) 0.27917(13) 0.0235(4) Uani 1 1 d . . . . .
S2 S 0.29895(15) 0.41860(15) 0.36634(13) 0.0258(4) Uani 1 1 d . . . . .
S3 S 0.47287(16) 1.03258(16) 0.33010(13) 0.0272(4) Uani 1 1 d . . . . .
S4 S 1.04340(17) 0.78403(16) 0.32342(14) 0.0302(5) Uani 1 1 d . . . . .
O1 O 0.8012(4) 0.6446(4) -0.0266(3) 0.0300(12) Uani 1 1 d . . . . .
H1 H 0.8570 0.6950 -0.0468 0.045 Uiso 1 1 calc DR U . . .
O2 O 0.5765(4) 0.7183(4) -0.0178(3) 0.0306(12) Uani 1 1 d . . . . .
H2 H 0.6207 0.6797 -0.0444 0.046 Uiso 1 1 calc DR U . . .
O3 O 0.6723(4) 0.9044(4) -0.0069(3) 0.0277(11) Uani 1 1 d . . . . .
H3 H 0.6222 0.8701 -0.0206 0.042 Uiso 1 1 calc R U . . .
O4 O 0.8870(4) 0.8455(4) -0.0311(3) 0.0280(11) Uani 1 1 d . . . . .
H4 H 0.8497 0.9052 -0.0462 0.042 Uiso 1 1 calc DR U . . .
O5 O 0.9491(4) 0.1556(4) 0.2213(4) 0.0333(12) Uani 1 1 d . . . . .
O6 O 0.9388(5) 0.2397(4) 0.3428(4) 0.0378(13) Uani 1 1 d . . . . .
O7 O 0.7663(4) 0.1478(4) 0.3290(4) 0.0358(13) Uani 1 1 d D . . . .
O8 O 0.3697(4) 0.3313(4) 0.4151(4) 0.0371(13) Uani 1 1 d D . . . .
O10 O 0.2500(4) 0.4912(4) 0.4201(4) 0.0335(13) Uani 1 1 d . . . . .
O9 O 0.2094(4) 0.3651(4) 0.3399(4) 0.0368(13) Uani 1 1 d . . . . .
O13 O 0.5424(4) 0.9817(4) 0.4011(3) 0.0296(12) Uani 1 1 d . . . . .
O11 O 0.3526(4) 0.9861(5) 0.3664(4) 0.0367(13) Uani 1 1 d . . . . .
O12 O 0.4867(4) 1.1604(4) 0.2927(4) 0.0320(12) Uani 1 1 d . . . . .
O15 O 1.1650(5) 0.8289(5) 0.2932(4) 0.0467(15) Uani 1 1 d . . . . .
O16 O 1.0313(5) 0.6586(4) 0.3784(4) 0.0380(13) Uani 1 1 d . . . . .
O14 O 0.9709(5) 0.8502(5) 0.3730(4) 0.0356(13) Uani 1 1 d . . . . .
C1 C 0.8211(6) 0.5497(6) 0.0490(5) 0.0223(15) Uani 1 1 d . . . . .
C2 C 0.9190(6) 0.5445(6) 0.0844(5) 0.0235(16) Uani 1 1 d . . . . .
C3 C 0.9342(6) 0.4420(6) 0.1570(5) 0.0243(16) Uani 1 1 d . . . . .
H3E H 1.0017 0.4359 0.1811 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8522(6) 0.3483(6) 0.1950(5) 0.0227(15) Uani 1 1 d . . . . .
C5 C 0.7526(6) 0.3560(6) 0.1626(5) 0.0255(16) Uani 1 1 d . . . . .
H5 H 0.6962 0.2917 0.1904 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7337(6) 0.4570(5) 0.0894(5) 0.0215(15) Uani 1 1 d . . . . .
C7 C 0.6219(6) 0.4663(6) 0.0582(5) 0.0232(16) Uani 1 1 d . . . . .
H7A H 0.5891 0.3870 0.0713 0.028 Uiso 1 1 calc R U . . .
H7B H 0.6365 0.5110 -0.0124 0.028 Uiso 1 1 calc DR U . . .
C8 C 0.5182(6) 0.6448(6) 0.0743(5) 0.0216(15) Uani 1 1 d . . . . .
C9 C 0.5350(6) 0.5270(6) 0.1118(5) 0.0226(15) Uani 1 1 d . . . . .
C10 C 0.4697(6) 0.4590(6) 0.2037(5) 0.0246(16) Uani 1 1 d . . . . .
H10 H 0.4799 0.3779 0.2311 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3890(6) 0.5106(6) 0.2557(5) 0.0209(15) Uani 1 1 d . . . . .
C12 C 0.3748(6) 0.6290(6) 0.2163(5) 0.0227(15) Uani 1 1 d . . . . .
H12 H 0.3186 0.6626 0.2515 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4397(6) 0.6988(6) 0.1278(5) 0.0223(15) Uani 1 1 d . . . . .
C14 C 0.4293(6) 0.8293(6) 0.0892(5) 0.0246(16) Uani 1 1 d . . . . .
H14A H 0.4480 0.8582 0.0175 0.030 Uiso 1 1 calc R U . . .
H14B H 0.3483 0.8447 0.1110 0.030 Uiso 1 1 calc R U . . .
C15 C 0.6236(6) 0.9281(6) 0.0751(4) 0.0188(14) Uani 1 1 d . . . . .
C16 C 0.5060(6) 0.8979(6) 0.1202(5) 0.0221(15) Uani 1 1 d . . . . .
C17 C 0.4621(6) 0.9299(6) 0.1989(5) 0.0245(16) Uani 1 1 d . . . . .
H17 H 0.3834 0.9094 0.2317 0.029 Uiso 1 1 calc R U . . .
C18 C 0.5296(6) 0.9908(6) 0.2309(5) 0.0233(16) Uani 1 1 d . . . . .
C19 C 0.6475(6) 1.0182(6) 0.1856(5) 0.0230(15) Uani 1 1 d . . . . .
H19 H 0.6947 1.0571 0.2093 0.028 Uiso 1 1 calc R U . . .
C20 C 0.6947(6) 0.9881(5) 0.1062(5) 0.0203(15) Uani 1 1 d . . . . .
C21 C 0.8220(6) 1.0167(6) 0.0594(5) 0.0217(15) Uani 1 1 d . . . . .
H21A H 0.8488 1.0848 0.0712 0.026 Uiso 1 1 calc R U . . .
H21B H 0.8337 1.0390 -0.0115 0.026 Uiso 1 1 calc DR U . . .
C22 C 0.9218(6) 0.8323(6) 0.0530(5) 0.0212(15) Uani 1 1 d . . . . .
C23 C 0.8949(6) 0.9147(6) 0.0975(5) 0.0227(16) Uani 1 1 d . . . . .
C24 C 0.9345(6) 0.8987(6) 0.1789(5) 0.0247(16) Uani 1 1 d . . . . .
H24 H 0.9186 0.9535 0.2100 0.030 Uiso 1 1 calc R U . . .
C25 C 0.9970(6) 0.8045(6) 0.2168(5) 0.0281(17) Uani 1 1 d . . . . .
C26 C 1.0224(6) 0.7241(6) 0.1722(5) 0.0269(17) Uani 1 1 d . . . . .
H26 H 1.0657 0.6600 0.1986 0.032 Uiso 1 1 calc R U . . .
C27 C 0.9849(6) 0.7364(5) 0.0889(5) 0.0199(15) Uani 1 1 d . . . . .
C28 C 1.0111(6) 0.6475(6) 0.0426(5) 0.0235(15) Uani 1 1 d . . . . .
H28A H 1.0865 0.6172 0.0517 0.028 Uiso 1 1 calc R U . . .
H28B H 1.0172 0.6860 -0.0279 0.028 Uiso 1 1 calc DR U . . .
C30 C 0.6567(8) 0.6011(8) 0.3853(8) 0.066(3) Uani 1 1 d D . . . .
Cl1A Cl 0.6720(6) 0.5053(5) 0.3187(4) 0.0427(6) Uiso 0.391(3) 1 d D U P A 1
Cl2A Cl 0.7380(5) 0.7317(5) 0.3226(4) 0.0427(6) Uiso 0.391(3) 1 d D U P A 1
Cl1B Cl 0.7245(5) 0.5265(5) 0.3135(4) 0.0427(6) Uiso 0.392(3) 1 d D U P A 2
Cl2B Cl 0.5054(5) 0.6344(5) 0.3940(4) 0.0427(6) Uiso 0.392(3) 1 d D U P A 2
Cl1C Cl 0.5279(8) 0.5221(8) 0.4477(7) 0.0427(6) Uiso 0.217(2) 1 d D U P A 3
Cl2C Cl 0.6478(9) 0.7467(8) 0.3308(7) 0.0427(6) Uiso 0.217(2) 1 d D U P A 3
O1W O 0.1459(8) 0.0622(7) 0.2706(10) 0.120(4) Uani 1 1 d D . . . .
O2W O 0.5856(6) 0.2220(6) 0.4481(4) 0.0535(16) Uani 1 1 d D . . . .
O3W O 0.2625(5) 0.6981(5) 0.4605(4) 0.0420(14) Uani 1 1 d D . . . .
O4W O 0.0159(6) 0.5871(6) 0.5832(5) 0.0569(17) Uani 1 1 d D . . . .
O5W O 0.2972(6) 0.2489(6) 0.2123(5) 0.0593(18) Uani 1 1 d D . . . .
O6W O 0.7500(7) 0.8960(6) 0.4633(6) 0.0652(19) Uani 1 1 d D . . . .
O7WA O 0.131(2) 0.9507(16) 0.4802(13) 0.075(5) Uani 0.547(19) 1 d . . P B 1
O7WB O 0.077(3) 0.985(2) 0.4947(16) 0.075(5) Uani 0.453(19) 1 d . . P B 2
H5A H 0.262(6) 0.283(6) 0.247(6) 0.113 Uiso 1 1 d D U . . .
H5B H 0.350(8) 0.221(11) 0.238(8) 0.113 Uiso 1 1 d D U . . .
H1B H 0.189(7) 0.113(7) 0.271(9) 0.113 Uiso 1 1 d D U . . .
H6A H 0.776(9) 0.936(8) 0.490(8) 0.113 Uiso 1 1 d D U . . .
H4A H 0.026(12) 0.516(3) 0.600(7) 0.113 Uiso 1 1 d D U . . .
H4B H 0.039(12) 0.613(9) 0.523(2) 0.113 Uiso 1 1 d D U . . .
H1A H 0.083(5) 0.089(10) 0.271(10) 0.113 Uiso 1 1 d D U . . .
H6B H 0.703(9) 0.940(9) 0.437(8) 0.113 Uiso 1 1 d D U . . .
H3A H 0.300(10) 0.738(9) 0.478(8) 0.113 Uiso 1 1 d D U . . .
H3B H 0.252(11) 0.737(8) 0.408(4) 0.113 Uiso 1 1 d D U . . .
H2B H 0.534(6) 0.261(10) 0.420(5) 0.113 Uiso 1 1 d D U . . .
H2A H 0.629(7) 0.210(11) 0.401(5) 0.113 Uiso 1 1 d D 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
S1 O5 1.443(5) . ?
S1 O6 1.455(5) . ?
S1 O7 1.467(5) . ?
S1 C4 1.772(7) . ?
S2 O8 1.447(5) . ?
S2 O10 1.454(5) . ?
S2 O9 1.465(5) . ?
S2 C11 1.767(7) . ?
S3 O11 1.462(5) . ?
S3 O12 1.463(5) . ?
S3 O13 1.466(5) . ?
S3 C18 1.762(7) . ?
S4 O16 1.455(5) . ?
S4 O14 1.456(5) . ?
S4 O15 1.472(6) . ?
S4 C25 1.764(8) . ?
O1 C1 1.373(8) . ?
O1 H1 0.8400 . ?
O2 C8 1.390(8) . ?
O2 H2 0.8400 . ?
O3 C15 1.387(7) . ?
O3 H3 0.8400 . ?
O4 C22 1.388(8) . ?
O4 H4 0.8400 . ?
C1 C2 1.386(10) . ?
C1 C6 1.417(9) . ?
C2 C3 1.384(10) . ?
C2 C28 1.537(9) . ?
C3 C4 1.385(9) . ?
C3 H3E 0.9500 . ?
C4 C5 1.377(10) . ?
C5 C6 1.393(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.505(10) . ?
C7 C9 1.531(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.381(9) . ?
C8 C13 1.421(9) . ?
C9 C10 1.397(9) . ?
C10 C11 1.402(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(9) . ?
C12 C13 1.367(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.511(9) . ?
C14 C16 1.511(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.395(10) . ?
C15 C16 1.407(9) . ?
C16 C17 1.388(9) . ?
C17 C18 1.382(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(9) . ?
C19 C20 1.390(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.515(9) . ?
C21 C23 1.528(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.396(10) . ?
C22 C23 1.409(9) . ?
C23 C24 1.374(10) . ?
C24 C25 1.384(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(9) . ?
C26 C27 1.396(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.498(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 Cl2C 1.692(12) . ?
C30 Cl1C 1.713(12) . ?
C30 Cl2A 1.719(11) . ?
C30 Cl1B 1.734(10) . ?
C30 Cl1A 1.799(10) . ?
C30 Cl2B 1.835(10) . ?
Cl1C Cl1C 1.479(18) 2_666 ?
O1W H1B 0.82(3) . ?
O1W H1A 0.81(3) . ?
O2W H2B 0.87(3) . ?
O2W H2A 0.84(3) . ?
O3W H3A 0.81(3) . ?
O3W H3B 0.81(3) . ?
O4W H4A 0.84(3) . ?
O4W H4B 0.84(3) . ?
O5W H5A 0.83(3) . ?
O5W H5B 0.82(3) . ?
O6W H6A 0.84(3) . ?
O6W H6B 0.84(3) . ?

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
O5 S1 O6 112.4(3) . . ?
O5 S1 O7 111.0(3) . . ?
O6 S1 O7 114.0(3) . . ?
O5 S1 C4 105.1(3) . . ?
O6 S1 C4 106.8(3) . . ?
O7 S1 C4 106.7(3) . . ?
O8 S2 O10 113.7(3) . . ?
O8 S2 O9 111.1(3) . . ?
O10 S2 O9 111.2(3) . . ?
O8 S2 C11 106.8(3) . . ?
O10 S2 C11 107.9(3) . . ?
O9 S2 C11 105.7(3) . . ?
O11 S3 O12 113.4(3) . . ?
O11 S3 O13 112.7(3) . . ?
O12 S3 O13 110.9(3) . . ?
O11 S3 C18 106.5(3) . . ?
O12 S3 C18 106.2(3) . . ?
O13 S3 C18 106.6(3) . . ?
O16 S4 O14 113.4(3) . . ?
O16 S4 O15 111.0(3) . . ?
O14 S4 O15 111.8(3) . . ?
O16 S4 C25 106.3(3) . . ?
O14 S4 C25 106.8(3) . . ?
O15 S4 C25 106.9(3) . . ?
C1 O1 H1 109.5 . . ?
C8 O2 H2 109.5 . . ?
C15 O3 H3 109.5 . . ?
C22 O4 H4 109.5 . . ?
O1 C1 C2 122.8(6) . . ?
O1 C1 C6 115.3(6) . . ?
C2 C1 C6 121.9(6) . . ?
C3 C2 C1 118.2(6) . . ?
C3 C2 C28 120.3(6) . . ?
C1 C2 C28 121.4(6) . . ?
C2 C3 C4 120.9(7) . . ?
C2 C3 H3E 119.6 . . ?
C4 C3 H3E 119.6 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 S1 118.7(5) . . ?
C3 C4 S1 120.5(6) . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 117.6(7) . . ?
C5 C6 C7 119.9(6) . . ?
C1 C6 C7 122.4(6) . . ?
C6 C7 C9 111.4(5) . . ?
C6 C7 H7A 109.4 . . ?
C9 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C9 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 O2 122.6(6) . . ?
C9 C8 C13 121.9(6) . . ?
O2 C8 C13 115.5(6) . . ?
C8 C9 C10 118.6(6) . . ?
C8 C9 C7 123.6(6) . . ?
C10 C9 C7 117.8(6) . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0(6) . . ?
C12 C11 S2 121.6(5) . . ?
C10 C11 S2 118.2(5) . . ?
C13 C12 C11 121.5(6) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C8 117.9(6) . . ?
C12 C13 C14 120.8(6) . . ?
C8 C13 C14 121.3(6) . . ?
C16 C14 C13 114.5(6) . . ?
C16 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C16 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
O3 C15 C20 116.9(6) . . ?
O3 C15 C16 120.4(6) . . ?
C20 C15 C16 122.7(6) . . ?
C17 C16 C15 117.0(6) . . ?
C17 C16 C14 119.9(6) . . ?
C15 C16 C14 123.0(6) . . ?
C18 C17 C16 121.9(7) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 119.9(6) . . ?
C17 C18 S3 121.7(5) . . ?
C19 C18 S3 118.4(5) . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 118.5(6) . . ?
C19 C20 C21 119.2(6) . . ?
C15 C20 C21 122.3(6) . . ?
C20 C21 C23 113.0(5) . . ?
C20 C21 H21A 109.0 . . ?
C23 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C23 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
O4 C22 C27 117.1(5) . . ?
O4 C22 C23 120.1(6) . . ?
C27 C22 C23 122.8(7) . . ?
C24 C23 C22 117.4(6) . . ?
C24 C23 C21 120.5(6) . . ?
C22 C23 C21 122.1(7) . . ?
C23 C24 C25 121.5(6) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 120.3(7) . . ?
C24 C25 S4 120.5(5) . . ?
C26 C25 S4 119.2(6) . . ?
C25 C26 C27 120.6(7) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 117.4(6) . . ?
C26 C27 C28 120.0(6) . . ?
C22 C27 C28 122.6(6) . . ?
C27 C28 C2 112.8(5) . . ?
C27 C28 H28A 109.0 . . ?
C2 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C2 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
Cl2C C30 Cl1C 115.1(7) . . ?
Cl2A C30 Cl1A 112.9(6) . . ?
Cl1B C30 Cl2B 122.2(6) . . ?
Cl1C Cl1C C30 130.6(10) 2_666 . ?
H1B O1W H1A 106(4) . . ?
H2B O2W H2A 100(4) . . ?
H3A O3W H3B 109(5) . . ?
H4A O4W H4B 104(4) . . ?
H5A O5W H5B 104(4) . . ?
H6A O6W H6B 102(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -176.1(5) . . . . ?
C6 C1 C2 C3 4.4(9) . . . . ?
O1 C1 C2 C28 1.8(9) . . . . ?
C6 C1 C2 C28 -177.6(5) . . . . ?
C1 C2 C3 C4 -1.7(9) . . . . ?
C28 C2 C3 C4 -179.6(5) . . . . ?
C2 C3 C4 C5 -1.3(9) . . . . ?
C2 C3 C4 S1 173.8(5) . . . . ?
O5 S1 C4 C5 94.4(5) . . . . ?
O6 S1 C4 C5 -145.9(5) . . . . ?
O7 S1 C4 C5 -23.6(6) . . . . ?
O5 S1 C4 C3 -80.8(6) . . . . ?
O6 S1 C4 C3 38.9(6) . . . . ?
O7 S1 C4 C3 161.2(5) . . . . ?
C3 C4 C5 C6 1.6(9) . . . . ?
S1 C4 C5 C6 -173.6(5) . . . . ?
C4 C5 C6 C1 1.0(9) . . . . ?
C4 C5 C6 C7 -177.0(5) . . . . ?
O1 C1 C6 C5 176.4(5) . . . . ?
C2 C1 C6 C5 -4.1(9) . . . . ?
O1 C1 C6 C7 -5.7(8) . . . . ?
C2 C1 C6 C7 173.8(5) . . . . ?
C5 C6 C7 C9 94.2(7) . . . . ?
C1 C6 C7 C9 -83.7(7) . . . . ?
O2 C8 C9 C10 -177.9(6) . . . . ?
C13 C8 C9 C10 2.1(11) . . . . ?
O2 C8 C9 C7 2.4(11) . . . . ?
C13 C8 C9 C7 -177.6(6) . . . . ?
C6 C7 C9 C8 96.2(8) . . . . ?
C6 C7 C9 C10 -83.5(8) . . . . ?
C8 C9 C10 C11 0.2(11) . . . . ?
C7 C9 C10 C11 180.0(6) . . . . ?
C9 C10 C11 C12 -0.6(11) . . . . ?
C9 C10 C11 S2 174.0(5) . . . . ?
O8 S2 C11 C12 -145.5(6) . . . . ?
O10 S2 C11 C12 -22.9(7) . . . . ?
O9 S2 C11 C12 96.2(6) . . . . ?
O8 S2 C11 C10 40.1(6) . . . . ?
O10 S2 C11 C10 162.7(6) . . . . ?
O9 S2 C11 C10 -78.3(6) . . . . ?
C10 C11 C12 C13 -1.5(11) . . . . ?
S2 C11 C12 C13 -175.8(6) . . . . ?
C11 C12 C13 C8 3.7(10) . . . . ?
C11 C12 C13 C14 -175.4(6) . . . . ?
C9 C8 C13 C12 -4.1(11) . . . . ?
O2 C8 C13 C12 175.9(6) . . . . ?
C9 C8 C13 C14 175.0(6) . . . . ?
O2 C8 C13 C14 -5.0(10) . . . . ?
C12 C13 C14 C16 87.2(8) . . . . ?
C8 C13 C14 C16 -91.9(8) . . . . ?
O3 C15 C16 C17 -176.7(5) . . . . ?
C20 C15 C16 C17 -0.3(10) . . . . ?
O3 C15 C16 C14 5.8(10) . . . . ?
C20 C15 C16 C14 -177.8(6) . . . . ?
C13 C14 C16 C17 -96.9(7) . . . . ?
C13 C14 C16 C15 80.5(8) . . . . ?
C15 C16 C17 C18 1.3(9) . . . . ?
C14 C16 C17 C18 178.8(7) . . . . ?
C16 C17 C18 C19 -2.4(10) . . . . ?
C16 C17 C18 S3 179.3(5) . . . . ?
O11 S3 C18 C17 2.3(7) . . . . ?
O12 S3 C18 C17 -118.8(6) . . . . ?
O13 S3 C18 C17 122.9(6) . . . . ?
O11 S3 C18 C19 -176.0(5) . . . . ?
O12 S3 C18 C19 62.9(6) . . . . ?
O13 S3 C18 C19 -55.4(6) . . . . ?
C17 C18 C19 C20 2.7(10) . . . . ?
S3 C18 C19 C20 -179.0(5) . . . . ?
C18 C19 C20 C15 -1.8(9) . . . . ?
C18 C19 C20 C21 -179.1(6) . . . . ?
O3 C15 C20 C19 177.1(5) . . . . ?
C16 C15 C20 C19 0.6(10) . . . . ?
O3 C15 C20 C21 -5.6(9) . . . . ?
C16 C15 C20 C21 177.9(6) . . . . ?
C19 C20 C21 C23 94.8(7) . . . . ?
C15 C20 C21 C23 -82.4(8) . . . . ?
O4 C22 C23 C24 -178.2(6) . . . . ?
C27 C22 C23 C24 0.8(10) . . . . ?
O4 C22 C23 C21 3.3(9) . . . . ?
C27 C22 C23 C21 -177.7(6) . . . . ?
C20 C21 C23 C24 -86.7(8) . . . . ?
C20 C21 C23 C22 91.7(7) . . . . ?
C22 C23 C24 C25 -0.9(10) . . . . ?
C21 C23 C24 C25 177.6(6) . . . . ?
C23 C24 C25 C26 0.8(11) . . . . ?
C23 C24 C25 S4 -178.3(6) . . . . ?
O16 S4 C25 C24 141.7(6) . . . . ?
O14 S4 C25 C24 20.3(7) . . . . ?
O15 S4 C25 C24 -99.6(6) . . . . ?
O16 S4 C25 C26 -37.3(7) . . . . ?
O14 S4 C25 C26 -158.8(5) . . . . ?
O15 S4 C25 C26 81.4(6) . . . . ?
C24 C25 C26 C27 -0.4(10) . . . . ?
S4 C25 C26 C27 178.7(5) . . . . ?
C25 C26 C27 C22 0.2(10) . . . . ?
C25 C26 C27 C28 -178.8(6) . . . . ?
O4 C22 C27 C26 178.6(6) . . . . ?
C23 C22 C27 C26 -0.4(10) . . . . ?
O4 C22 C27 C28 -2.4(9) . . . . ?
C23 C22 C27 C28 178.6(6) . . . . ?
C26 C27 C28 C2 88.2(8) . . . . ?
C22 C27 C28 C2 -90.7(8) . . . . ?
C3 C2 C28 C27 -96.0(7) . . . . ?
C1 C2 C28 C27 86.1(8) . . . . ?
Cl2C C30 Cl1C Cl1C -98.9(14) . . . 2_666 ?
Cl2A C30 Cl1C Cl1C -90(2) . . . 2_666 ?
Cl1B C30 Cl1C Cl1C 130.2(12) . . . 2_666 ?
Cl1A C30 Cl1C Cl1C 138.3(12) . . . 2_666 ?
Cl2B C30 Cl1C Cl1C -109.2(13) . . . 2_666 ?

_refine_diff_density_max         1.248
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-4

