# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_20121103d1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H24 O21 S2 Tb2'
_chemical_formula_weight         910.29

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'
Tb Tb -0.1723 4.1537 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I-4
_symmetry_space_group_name_Hall  I-4

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   12.8897(5)
_cell_length_b                   12.8897(5)
_cell_length_c                   16.4462(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2732.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1847
_cell_measurement_theta_min      3.1545
_cell_measurement_theta_max      29.0486

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    5.376
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.2622
_exptl_absorpt_correction_T_max  0.3145
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3164
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2254
_reflns_number_gt                2186
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0150P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(16)
_refine_ls_number_reflns         2254
_refine_ls_number_parameters     182
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0513
_refine_ls_wR_factor_gt          0.0503
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.034
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.34840(2) 0.53256(2) 0.92358(2) 0.01498(9) Uani 1 1 d . . .
S1 S 0.28658(14) 0.43926(13) 0.71847(12) 0.0221(4) Uani 1 1 d . . .
O1 O 0.1107(4) 0.7478(4) 0.5449(3) 0.0282(13) Uani 1 1 d . . .
O2 O 0.2419(4) 0.8383(4) 0.4938(4) 0.0387(15) Uani 1 1 d . . .
O3 O 0.5000 0.5000 0.6790(4) 0.0247(18) Uani 1 2 d S . .
O4 O 0.3142(5) 0.3435(4) 0.6775(3) 0.0348(15) Uani 1 1 d . . .
O5 O 0.1754(3) 0.4508(4) 0.7302(3) 0.0304(13) Uani 1 1 d . . .
O6 O 0.3449(4) 0.4519(4) 0.7946(3) 0.0230(11) Uani 1 1 d . . .
O7 O 0.5170(3) 0.6007(3) 0.9372(3) 0.0158(10) Uani 1 1 d . . .
H7D H 0.5273 0.6513 0.9051 0.024 Uiso 1 1 d R . .
O1W O 0.3453(5) 0.6794(4) 0.8311(4) 0.0448(17) Uani 1 1 d U . .
H1W H 0.3186 0.7359 0.8476 0.067 Uiso 1 1 d R . .
H2W H 0.4032 0.6958 0.8099 0.067 Uiso 1 1 d R . .
O2W O 0.1646(4) 0.5530(4) 0.8767(3) 0.0337(14) Uani 1 1 d U . .
H3W H 0.1681 0.5253 0.8299 0.051 Uiso 1 1 d R . .
H4W H 0.1095 0.5871 0.8865 0.051 Uiso 1 1 d R . .
O3W O 0.5309(6) 0.7594(6) 0.7862(6) 0.110(3) Uani 1 1 d U . .
H5W H 0.5404 0.7896 0.8315 0.165 Uiso 1 1 d R . .
H6W H 0.5664 0.7048 0.7780 0.165 Uiso 1 1 d R . .
O4W O 0.5886(13) 0.9538(14) 0.8399(12) 0.112(6) Uani 0.50 1 d PU . .
H7W H 0.5864 0.9625 0.7887 0.168 Uiso 0.50 1 d PR . .
H8W H 0.5572 1.0117 0.8426 0.168 Uiso 0.50 1 d PR . .
O5W O 0.0000 0.5000 1.0010(11) 0.173(7) Uani 1 2 d SU . .
H9W H 0.0588 0.4825 0.9821 0.260 Uiso 1 1 d R . .
C1 C 0.2060(5) 0.7630(6) 0.5323(4) 0.0214(17) Uani 1 1 d . . .
C2 C 0.2829(5) 0.6869(5) 0.5669(5) 0.0228(16) Uani 1 1 d . . .
C3 C 0.3865(5) 0.6967(5) 0.5474(5) 0.0263(19) Uani 1 1 d . . .
H3 H 0.4071 0.7468 0.5101 0.032 Uiso 1 1 calc R . .
C4 C 0.4598(5) 0.6329(5) 0.5827(5) 0.0267(17) Uani 1 1 d . . .
H4 H 0.5298 0.6407 0.5702 0.032 Uiso 1 1 calc R . .
C5 C 0.4281(5) 0.5581(5) 0.6362(4) 0.0193(16) Uani 1 1 d . . .
C6 C 0.3260(5) 0.5411(6) 0.6538(4) 0.0184(15) Uani 1 1 d . . .
C7 C 0.2511(6) 0.6091(5) 0.6188(5) 0.0257(18) Uani 1 1 d . . .
H7 H 0.1811 0.6011 0.6309 0.031 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.316(5) 6_456 ?
Tb1 O2 2.336(5) 7_565 ?
Tb1 O7 2.354(4) . ?
Tb1 O6 2.363(5) . ?
Tb1 O7 2.391(4) 4_657 ?
Tb1 O1W 2.428(5) . ?
Tb1 O7 2.451(4) 3_665 ?
Tb1 O2W 2.505(5) . ?
Tb1 Tb1 3.7826(5) 2_567 ?
Tb1 Tb1 3.7826(5) 4_657 ?
Tb1 Tb1 3.9974(6) 3_665 ?
S1 O5 1.453(5) . ?
S1 O4 1.451(5) . ?
S1 O6 1.469(5) . ?
S1 C6 1.764(7) . ?
O1 C1 1.261(8) . ?
O1 Tb1 2.316(5) 8_556 ?
O2 C1 1.249(8) . ?
O2 Tb1 2.336(5) 7_564 ?
O3 C5 1.384(8) 3_665 ?
O3 C5 1.384(8) . ?
O7 Tb1 2.391(4) 2_567 ?
O7 Tb1 2.451(4) 3_665 ?
O7 H7D 0.8500 . ?
O1W H1W 0.8500 . ?
O1W H2W 0.8500 . ?
O2W H3W 0.8500 . ?
O2W H4W 0.8500 . ?
O3W H5W 0.8501 . ?
O3W H6W 0.8500 . ?
O4W H7W 0.8500 . ?
O4W H8W 0.8499 . ?
O5W H9W 0.8500 . ?
C1 C2 1.506(9) . ?
C2 C7 1.379(10) . ?
C2 C3 1.379(9) . ?
C3 C4 1.380(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(9) . ?
C6 C7 1.425(9) . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 100.27(19) 6_456 7_565 ?
O1 Tb1 O7 142.49(17) 6_456 . ?
O2 Tb1 O7 98.48(16) 7_565 . ?
O1 Tb1 O6 80.77(17) 6_456 . ?
O2 Tb1 O6 138.38(17) 7_565 . ?
O7 Tb1 O6 105.48(16) . . ?
O1 Tb1 O7 82.67(16) 6_456 4_657 ?
O2 Tb1 O7 73.92(17) 7_565 4_657 ?
O7 Tb1 O7 71.75(17) . 4_657 ?
O6 Tb1 O7 145.94(15) . 4_657 ?
O1 Tb1 O1W 138.8(2) 6_456 . ?
O2 Tb1 O1W 75.3(2) 7_565 . ?
O7 Tb1 O1W 77.52(18) . . ?
O6 Tb1 O1W 77.28(19) . . ?
O7 Tb1 O1W 132.07(18) 4_657 . ?
O1 Tb1 O7 79.48(16) 6_456 3_665 ?
O2 Tb1 O7 143.76(18) 7_565 3_665 ?
O7 Tb1 O7 66.38(15) . 3_665 ?
O6 Tb1 O7 77.72(14) . 3_665 ?
O7 Tb1 O7 70.09(17) 4_657 3_665 ?
O1W Tb1 O7 127.92(18) . 3_665 ?
O1 Tb1 O2W 67.86(18) 6_456 . ?
O2 Tb1 O2W 66.78(18) 7_565 . ?
O7 Tb1 O2W 149.63(16) . . ?
O6 Tb1 O2W 75.65(17) . . ?
O7 Tb1 O2W 124.27(16) 4_657 . ?
O1W Tb1 O2W 73.13(19) . . ?
O7 Tb1 O2W 140.46(15) 3_665 . ?
O1 Tb1 Tb1 121.76(13) 6_456 2_567 ?
O2 Tb1 Tb1 72.26(13) 7_565 2_567 ?
O7 Tb1 Tb1 37.48(11) . 2_567 ?
O6 Tb1 Tb1 141.91(12) . 2_567 ?
O7 Tb1 Tb1 39.21(10) 4_657 2_567 ?
O1W Tb1 Tb1 96.34(15) . 2_567 ?
O7 Tb1 Tb1 77.26(10) 3_665 2_567 ?
O2W Tb1 Tb1 139.03(12) . 2_567 ?
O1 Tb1 Tb1 65.04(13) 6_456 4_657 ?
O2 Tb1 Tb1 108.70(15) 7_565 4_657 ?
O7 Tb1 Tb1 78.26(10) . 4_657 ?
O6 Tb1 Tb1 109.17(11) . 4_657 ?
O7 Tb1 Tb1 36.81(10) 4_657 4_657 ?
O1W Tb1 Tb1 155.78(14) . 4_657 ?
O7 Tb1 Tb1 38.06(10) 3_665 4_657 ?
O2W Tb1 Tb1 130.85(13) . 4_657 ?
Tb1 Tb1 Tb1 63.794(10) 2_567 4_657 ?
O1 Tb1 Tb1 112.35(13) 6_456 3_665 ?
O2 Tb1 Tb1 129.55(13) 7_565 3_665 ?
O7 Tb1 Tb1 34.50(9) . 3_665 ?
O6 Tb1 Tb1 85.77(11) . 3_665 ?
O7 Tb1 Tb1 73.38(9) 4_657 3_665 ?
O1W Tb1 Tb1 100.34(14) . 3_665 ?
O7 Tb1 Tb1 32.96(9) 3_665 3_665 ?
O2W Tb1 Tb1 161.22(13) . 3_665 ?
Tb1 Tb1 Tb1 58.103(5) 2_567 3_665 ?
Tb1 Tb1 Tb1 58.103(5) 4_657 3_665 ?
O5 S1 O4 113.0(3) . . ?
O5 S1 O6 112.4(3) . . ?
O4 S1 O6 111.4(3) . . ?
O5 S1 C6 106.7(3) . . ?
O4 S1 C6 106.4(3) . . ?
O6 S1 C6 106.5(3) . . ?
C1 O1 Tb1 136.6(5) . 8_556 ?
C1 O2 Tb1 128.3(5) . 7_564 ?
C5 O3 C5 118.8(7) 3_665 . ?
S1 O6 Tb1 145.5(3) . . ?
Tb1 O7 Tb1 105.71(16) . 2_567 ?
Tb1 O7 Tb1 112.54(15) . 3_665 ?
Tb1 O7 Tb1 102.73(16) 2_567 3_665 ?
Tb1 O7 H7D 111.8 . . ?
Tb1 O7 H7D 111.8 2_567 . ?
Tb1 O7 H7D 111.8 3_665 . ?
Tb1 O1W H1W 118.3 . . ?
Tb1 O1W H2W 115.9 . . ?
H1W O1W H2W 105.8 . . ?
Tb1 O2W H3W 100.6 . . ?
Tb1 O2W H4W 141.9 . . ?
H3W O2W H4W 115.6 . . ?
H5W O3W H6W 116.0 . . ?
H7W O4W H8W 85.5 . . ?
O2 C1 O1 124.5(7) . . ?
O2 C1 C2 117.0(6) . . ?
O1 C1 C2 118.5(6) . . ?
C7 C2 C3 119.9(6) . . ?
C7 C2 C1 120.8(6) . . ?
C3 C2 C1 119.3(6) . . ?
C4 C3 C2 120.7(7) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.5(7) . . ?
C4 C5 O3 120.6(6) . . ?
C6 C5 O3 116.8(6) . . ?
C5 C6 C7 117.9(7) . . ?
C5 C6 S1 121.6(5) . . ?
C7 C6 S1 120.4(5) . . ?
C2 C7 C6 119.8(7) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?

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
O5 S1 O6 Tb1 -29.1(6) . . . . ?
O4 S1 O6 Tb1 -157.0(5) . . . . ?
C6 S1 O6 Tb1 87.4(6) . . . . ?
O1 Tb1 O6 S1 84.6(5) 6_456 . . . ?
O2 Tb1 O6 S1 -10.5(7) 7_565 . . . ?
O7 Tb1 O6 S1 -133.3(5) . . . . ?
O7 Tb1 O6 S1 146.5(4) 4_657 . . . ?
O1W Tb1 O6 S1 -60.3(5) . . . . ?
O7 Tb1 O6 S1 165.8(6) 3_665 . . . ?
O2W Tb1 O6 S1 15.3(5) . . . . ?
Tb1 Tb1 O6 S1 -144.3(4) 2_567 . . . ?
Tb1 Tb1 O6 S1 144.0(5) 4_657 . . . ?
Tb1 Tb1 O6 S1 -161.9(5) 3_665 . . . ?
O1 Tb1 O7 Tb1 -73.8(3) 6_456 . . 2_567 ?
O2 Tb1 O7 Tb1 45.5(2) 7_565 . . 2_567 ?
O6 Tb1 O7 Tb1 -168.84(15) . . . 2_567 ?
O7 Tb1 O7 Tb1 -24.37(15) 4_657 . . 2_567 ?
O1W Tb1 O7 Tb1 118.3(2) . . . 2_567 ?
O7 Tb1 O7 Tb1 -100.06(12) 3_665 . . 2_567 ?
O2W Tb1 O7 Tb1 103.2(3) . . . 2_567 ?
Tb1 Tb1 O7 Tb1 -61.95(12) 4_657 . . 2_567 ?
Tb1 Tb1 O7 Tb1 -111.4(2) 3_665 . . 2_567 ?
O1 Tb1 O7 Tb1 37.5(3) 6_456 . . 3_665 ?
O2 Tb1 O7 Tb1 156.9(2) 7_565 . . 3_665 ?
O6 Tb1 O7 Tb1 -57.5(2) . . . 3_665 ?
O7 Tb1 O7 Tb1 87.01(16) 4_657 . . 3_665 ?
O1W Tb1 O7 Tb1 -130.3(2) . . . 3_665 ?
O7 Tb1 O7 Tb1 11.3(2) 3_665 . . 3_665 ?
O2W Tb1 O7 Tb1 -145.4(3) . . . 3_665 ?
Tb1 Tb1 O7 Tb1 111.4(2) 2_567 . . 3_665 ?
Tb1 Tb1 O7 Tb1 49.43(14) 4_657 . . 3_665 ?
Tb1 O2 C1 O1 -5.6(11) 7_564 . . . ?
Tb1 O2 C1 C2 175.7(5) 7_564 . . . ?
Tb1 O1 C1 O2 -39.4(11) 8_556 . . . ?
Tb1 O1 C1 C2 139.3(6) 8_556 . . . ?
O2 C1 C2 C7 171.7(7) . . . . ?
O1 C1 C2 C7 -7.2(11) . . . . ?
O2 C1 C2 C3 -7.3(11) . . . . ?
O1 C1 C2 C3 173.9(7) . . . . ?
C7 C2 C3 C4 -3.5(11) . . . . ?
C1 C2 C3 C4 175.4(7) . . . . ?
C2 C3 C4 C5 1.3(11) . . . . ?
C3 C4 C5 C6 2.7(11) . . . . ?
C3 C4 C5 O3 -173.3(7) . . . . ?
C5 O3 C5 C4 -58.8(6) 3_665 . . . ?
C5 O3 C5 C6 125.0(7) 3_665 . . . ?
C4 C5 C6 C7 -4.3(10) . . . . ?
O3 C5 C6 C7 171.8(6) . . . . ?
C4 C5 C6 S1 176.2(6) . . . . ?
O3 C5 C6 S1 -7.6(9) . . . . ?
O5 S1 C6 C5 174.2(6) . . . . ?
O4 S1 C6 C5 -64.9(7) . . . . ?
O6 S1 C6 C5 54.1(6) . . . . ?
O5 S1 C6 C7 -5.2(7) . . . . ?
O4 S1 C6 C7 115.7(6) . . . . ?
O6 S1 C6 C7 -125.4(6) . . . . ?
C3 C2 C7 C6 1.8(11) . . . . ?
C1 C2 C7 C6 -177.1(7) . . . . ?
C5 C6 C7 C2 2.0(11) . . . . ?
S1 C6 C7 C2 -178.5(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5W H9W O2W 0.85 2.39 3.024(13) 132.4 .
O4W H8W O4W 0.85 1.93 2.57(3) 131.6 3_675
O4W H7W O3W 0.85 2.50 3.02(2) 120.5 8_656
O3W H6W S1 0.85 2.83 3.651(8) 163.5 3_665
O3W H6W O4 0.85 2.34 2.990(10) 133.2 3_665
O3W H6W O6 0.85 2.34 3.163(9) 163.9 3_665
O3W H5W O4W 0.85 2.21 2.760(19) 122.3 .
O2W H4W O5W 0.85 2.61 3.024(13) 111.5 .
O2W H4W O5 0.85 2.36 2.791(7) 111.8 8_556
O2W H3W S1 0.85 2.63 3.376(6) 147.0 .
O2W H3W O6 0.85 2.54 2.988(7) 114.3 .
O2W H3W O5 0.85 1.90 2.751(8) 174.5 .
O1W H2W O3W 0.85 1.88 2.707(9) 164.2 .
O1W H1W O4 0.85 2.36 2.994(7) 132.0 8_556
O7 H7D O3W 0.85 2.40 3.222(10) 162.6 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.105
_database_code_depnum_ccdc_archive 'CCDC 1019047'
