# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1026740'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2015-01-11 downloaded from the CCDC.
;
_publcif_datablock.id            {bc822443-d015-4b7a-b0da-07a7532c6799}

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'gamma-cyclodextrin duplex'
_chemical_name_common            ?
_chemical_formula_moiety         'C48 H78 O38 O48.066 S2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C48 H78 O38 O48.066 S2'
_chemical_formula_weight         2096.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 2 3'
_symmetry_space_group_name_Hall  'I 2;2;3'
_symmetry_Int_Tables_number      197

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
6 z,-x,-y
7 -z,-x,y
8 -z,x,-y
9 y,z,x
10 -y,z,-x
11 y,-z,-x
12 -y,-z,x
13 x+1/2,y+1/2,z+1/2
14 -x+1/2,-y+1/2,z+1/2
15 -x+1/2,y+1/2,-z+1/2
16 x+1/2,-y+1/2,-z+1/2
17 z+1/2,x+1/2,y+1/2
18 z+1/2,-x+1/2,-y+1/2
19 -z+1/2,-x+1/2,y+1/2
20 -z+1/2,x+1/2,-y+1/2
21 y+1/2,z+1/2,x+1/2
22 -y+1/2,z+1/2,-x+1/2
23 y+1/2,-z+1/2,-x+1/2
24 -y+1/2,-z+1/2,x+1/2

_cell_length_a                   29.9748(4)
_cell_length_b                   29.9748(4)
_cell_length_c                   29.9748(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26932.0(6)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.89(8) 1 0 0 0 1 0 0 0 1
2 0.11(8) -1 0 0 0 -1 0 0 0 -1

_cell_formula_units_Z            12

_cell_measurement_reflns_used    13486
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      47.31
_cell_measurement_temperature    119.8(6)
_cell_special_details            ?

_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             13053

_exptl_absorpt_coefficient_mu    1.803
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.056
_exptl_crystal_size_rad          0.05
_exptl_crystal_colour            colourless
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   Jana2006
_exptl_absorpt_correction_T_min  0.8803
_exptl_absorpt_correction_T_max  0.8803
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      120
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            40193
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         51.74
_diffrn_reflns_theta_full        46.44
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          x-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
'Disordered solvent has been described by auxiliary oxygen atoms labeled XO*'

_reflns_number_total             4965
_reflns_number_gt                3164
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1089
_refine_ls_wR_factor_gt          0.2348
_refine_ls_R_factor_all          0.1500
_refine_ls_wR_factor_ref         0.2490
_refine_ls_goodness_of_fit_ref   2.77
_refine_ls_goodness_of_fit_gt    3.34
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4965
_refine_ls_number_parameters     370
_refine_ls_number_restraints     21
_refine_ls_number_constraints    77
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0490
_refine_ls_shift/su_mean         0.0022
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;  2291 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.11(8)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.3331 0.5567 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    SIR2011
_computing_structure_refinement  'Jana2006, version 16/09/2014'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
O36 . H36o . 0.96 0.001
O26 . H26o . 0.96 0.001
O46 . H46o . 0.96 0.001
O13 . H13o . 0.96 0.001
O12 . H12o . 0.96 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
C36 . O36 . H36o . 109 0.01
C26 . O26 . H26o . 109 0.01
C13 . O13 . H13o . 109 0.01
C12 . O12 . H12o . 109 0.01
C46 . O46 . H46o . 109 0.01

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
C15a . C16 . 1 0.001
C15b . C26 . 1 0.001
C15c . C36 . 1 0.001
C15d . C46 . 1 0.001
C26 . O26 . 2 0.001
C36 . O36 . 2 0.001
C46 . O46 . 2 0.001
O14 . C11b . 3 0.001
O24 . C11c . 3 0.001
O34 . C11d . 3 0.001
O44 . C11a 3_656 3 0.001
O14 . C14a . 4 0.001
O24 . C14b . 4 0.001
O34 . C14c . 4 0.001
O44 . C14d . 4 0.001

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S11 S 0.52129(3) 0.02658(3) 0.38106(3) Uani 0.1356(18) 24 1 d . . .
O24 O 0.34511(7) 0.1696(2) 0.41270(8) Uani 0.079(3) 24 1 d . . .
O14 O 0.47353(5) 0.15669(9) 0.32520(7) Uani 0.068(2) 24 1 d . . .
O26 O 0.38153(2) 0.048031(19) 0.352890(11) Uani 0.147(3) 24 1 d . . .
O36 O 0.232409(12) 0.080348(18) 0.500669(14) Uani 0.147(3) 24 1 d . . .
O46 O 0.321664(18) 0.03953(3) 0.669554(10) Uani 0.147(3) 24 1 d . . .
O44 O 0.38517(7) 0.13571(14) 0.66424(10) Uani 0.067(2) 24 1 d . . .
O34 O 0.30185(10) 0.15454(17) 0.55370(6) Uani 0.072(3) 24 1 d . . .
H36o H 0.226187(14) 0.09994(8) 0.52523(7) Uiso 0.1766 24 1 d . . .
H26o H 0.38895(3) 0.03623(2) 0.38173(3) Uiso 0.1766 24 1 d . . .
H46o H 0.29431(6) 0.02445(11) 0.662451(13) Uiso 0.1766 24 1 d . . .
C16 C 0.497583(16) 0.061488(7) 0.340274(9) Uani 0.110(5) 24 1 d . . .
C26 C 0.35478(2) 0.085842(6) 0.358380(8) Uani 0.087(3) 24 1 d . . .
C36 C 0.278602(8) 0.077321(12) 0.494985(8) Uani 0.087(3) 24 1 d . . .
C46 C 0.343854(9) 0.050198(9) 0.629937(8) Uani 0.087(3) 24 1 d . . .
H16a H 0.468937 0.071707 0.35031 Uiso 0.1326 24 1 d . . .
H16b H 0.493979 0.04511 0.312989 Uiso 0.1326 24 1 d . . .
H26a H 0.333176 0.087157 0.334769 Uiso 0.1045 24 1 d . . .
H26b H 0.34101 0.085074 0.387288 Uiso 0.1045 24 1 d . . .
H36a H 0.292138 0.067864 0.522428 Uiso 0.1045 24 1 d . . .
H36b H 0.285261 0.054265 0.473777 Uiso 0.1045 24 1 d . . .
H46a H 0.375441 0.047103 0.634226 Uiso 0.1045 24 1 d . . .
H46b H 0.333963 0.030662 0.606565 Uiso 0.1045 24 1 d . . .
Xo1 O 0.1264(18) 0.4723(15) 0.0258(16) Uiso 0.38(3) 24 0.55(5) d . . .
Xo2 O 0.2200(6) 0.7543(6) 0.2048(6) Uiso 0.033(7) 24 0.303(19) d . . .
Xo3 O 0.1972(8) 0.8028(8) 0.1972(8) Uiso 0.16(2) 8 0.46(4) d . . .
Xo4 O 0.0663(14) 0.3244(11) 0.0457(11) Uiso 0.73(3) 24 2.09(9) d . . .
Xo5 O 0.5090(8) 0.2565(8) 0.3729(8) Uiso 0.142(11) 24 0.42(3) d . . .
Xo6 O 0.0211(11) 0.2767(12) 0.0933(11) Uiso 0.41(2) 24 0.92(5) d . . .
Xo7 O 0.0403(18) 0.3991(18) 0.004(3) Uiso 1.40(7) 24 2.53(12) d . . .
Xo8 O 0.119(2) 0.1512(19) 0.0791(19) Uiso 0.65(5) 24 0.93(8) d . . .
Xo11 O 0.2060(12) 0.1842(13) 0.1481(12) Uiso 0.40(2) 24 0.85(6) d . . .
Xo9 O 0.9538(19) 0.1047(19) 0.1490(19) Uiso 0.06(3) 24 0.094(17) d . . .
Xo10 O 0.8877(14) 0.0689(14) 0.1755(16) Uiso 0.26(2) 24 0.44(4) d . . .
Xo13 O 0.0152(18) 0.3234(15) 0.0437(13) Uiso 0.47(3) 24 0.83(6) d . . .
Xo14 O 0.014(2) 0.225(2) 0.056(2) Uiso 0.25(4) 24 0.26(4) d . . .
Xo15 O 0.1040(17) 0.2782(17) 0.0755(18) Uiso 0.70(4) 24 1.20(7) d . . .
Xo17 O 0.0631(14) 0.3422(14) -0.0179(14) Uiso 0.12(2) 24 0.19(2) d . . .
Xo19 O 0.0496(11) 0.2241(12) 0.1389(11) Uiso 0.78(3) 24 2.17(8) d . . .
Xo20 O 0.8228(12) -0.0132(14) 0.1702(13) Uiso 0.58(3) 24 1.21(6) d . . .
Xo21 O 0.1137(18) 0.2042(17) 0.0245(16) Uiso 0.24(3) 24 0.32(3) d . . .
Xo23 O -0.0824(11) 0.4724(10) -0.0138(12) Uiso 0.57(3) 24 1.42(6) d . . .
Xo24 O 0.0674(10) 0.2153(10) -0.0557(11) Uiso 0.31(2) 24 0.67(4) d . . .
Xo12 O 0.1535(16) 0.1535(16) 0.1535(16) Uiso 0.58(5) 8 1.28(13) d . . .
Xo22 O 0.2524(12) 0.2386(11) 0.3146(12) Uiso 0.091(15) 24 0.22(2) d . . .
Xo26 O 0.0922(16) 0.0300(19) 0.0354(19) Uiso 0.50(4) 24 0.63(6) d . . .
Xo28 O 0.9016(7) 0.1464(10) 0.1460(10) Uiso 0.391(17) 24 1.17(6) d . . .
Xo29 O 0.8995(19) 0.0895(17) 0.1312(15) Uiso 0.24(3) 24 0.34(4) d . . .
Xo33 O 0.0951(11) 0.4572(12) -0.0683(13) Uiso 0.44(3) 24 0.88(6) d . . .
Xo34 O 0.0475(15) 0.1884(16) 0.0169(19) Uiso 0.82(4) 24 1.54(7) d . . .
Xo16 O 0.2713(12) 0.2399(9) 0.2795(13) Uiso 0.221(18) 24 0.53(3) d . . .
Xo18 O 0.2006(13) 0.2006(13) 0.2006(13) Uiso 0.69(4) 8 1.98(15) d . . .
Xo25 O 0.247(2) 0.247(2) 0.247(2) Uiso 0.13(5) 8 0.16(4) d . . .
Xo30 O 0.021(3) 0.176(3) 0.074(3) Uiso 0.04(4) 24 0.054(15) d . . .
O15a O 0.56610(5) 0.08188(5) 0.31050(6) Uani 0.0720(16) 24 1 d . . .
O13a O 0.51834(5) 0.19528(6) 0.25001(7) Uani 0.087(6) 24 1 d . . .
C15a C 0.52788(17) 0.10136(16) 0.33219(17) Uani 0.073(2) 24 1 d . . .
C13a C 0.53858(5) 0.16898(13) 0.28384(8) Uani 0.074(4) 24 1 d . . .
C14a C 0.50636(17) 0.13360(17) 0.29992(16) Uani 0.075(3) 24 1 d . . .
C11a C 0.59832(10) 0.11383(9) 0.29760(9) Uani 0.069(2) 24 1 d . . .
O12a O 0.61369(5) 0.17718(6) 0.25280(6) Uani 0.085(5) 24 1 d . . .
C12a C 0.58020(17) 0.14571(8) 0.26487(6) Uani 0.074(3) 24 1 d . . .
H15a H 0.534773 0.117352 0.359066 Uani 0.074(3) 24 1 d . . .
H13a H 0.546685 0.188084 0.308225 Uani 0.079(4) 24 1 d . . .
H14a H 0.495323 0.117665 0.27443 Uani 0.084(4) 24 1 d . . .
H11a H 0.622727 0.099118 0.282984 Uani 0.076(3) 24 1 d . . .
H12a H 0.571336 0.129923 0.23845 Uani 0.083(4) 24 1 d . . .
H13oa H 0.54099(5) 0.20553(6) 0.22982(7) Uani 0.093(7) 24 1 d . . .
H12oa H 0.62197(5) 0.19405(5) 0.27874(6) Uani 0.088(5) 24 1 d . . .
O15b O 0.40089(5) 0.13076(7) 0.31006(7) Uani 0.0781(19) 24 1 d . . .
O13b O 0.37134(18) 0.24919(15) 0.37250(15) Uani 0.147(8) 24 1 d . . .
C15b C 0.38557(17) 0.12604(18) 0.35538(18) Uani 0.069(3) 24 1 d . . .
C13b C 0.39477(14) 0.20889(15) 0.36403(14) Uani 0.090(5) 24 1 d . . .
C14b C 0.36376(19) 0.16938(19) 0.36909(19) Uani 0.081(4) 24 1 d . . .
C11b C 0.43222(11) 0.16560(11) 0.30467(11) Uani 0.080(3) 24 1 d . . .
O12b O 0.44550(16) 0.24339(14) 0.31009(14) Uani 0.114(7) 24 1 d . . .
C12b C 0.41289(18) 0.20934(12) 0.31601(14) Uani 0.087(4) 24 1 d . . .
H15b H 0.408783 0.119511 0.376463 Uani 0.083(4) 24 1 d . . .
H13b H 0.418881 0.206433 0.384963 Uani 0.099(5) 24 1 d . . .
H14b H 0.337768 0.174592 0.351114 Uani 0.095(5) 24 1 d . . .
H11b H 0.440902 0.167526 0.273897 Uani 0.112(3) 24 1 d . . .
H12b H 0.388322 0.215506 0.296404 Uani 0.113(5) 24 1 d . . .
H13ob H 0.3843(2) 0.27266(16) 0.35496(16) Uani 0.164(9) 24 1 d . . .
H12ob H 0.46971(17) 0.23829(14) 0.33042(14) Uani 0.109(7) 24 1 d . . .
O15c O 0.28233(7) 0.12884(7) 0.43574(7) Uani 0.0875(19) 24 1 d . . .
O13c O 0.2832(2) 0.2392(2) 0.51712(16) Uani 0.121(7) 24 1 d . . .
C15c C 0.29975(18) 0.12086(18) 0.47982(18) Uani 0.072(3) 24 1 d . . .
C13c C 0.30121(19) 0.20390(17) 0.49109(14) Uani 0.085(4) 24 1 d . . .
C14c C 0.2859(2) 0.1594(2) 0.50930(19) Uani 0.069(4) 24 1 d . . .
C11c C 0.29828(12) 0.16885(11) 0.41651(12) Uani 0.084(3) 24 1 d . . .
O12c O 0.3015(2) 0.24768(18) 0.42213(14) Uani 0.125(6) 24 1 d . . .
C12c C 0.28480(15) 0.20822(15) 0.44266(19) Uani 0.093(4) 24 1 d . . .
H15c H 0.331661 0.118388 0.481071 Uani 0.073(4) 24 1 d . . .
H13c H 0.333178 0.20559 0.492173 Uani 0.091(5) 24 1 d . . .
H14c H 0.25401 0.160009 0.512016 Uani 0.079(5) 24 1 d . . .
H11c H 0.285303 0.172693 0.387482 Uani 0.102(3) 24 1 d . . .
H12c H 0.252833 0.210075 0.443352 Uani 0.107(5) 24 1 d . . .
H13oc H 0.2790(2) 0.2648(2) 0.49840(17) Uani 0.149(9) 24 1 d . . .
H12oc H 0.3335(2) 0.24679(18) 0.42235(16) Uani 0.125(7) 24 1 d . . .
O15d O 0.28704(7) 0.09907(6) 0.60379(8) Uani 0.0786(18) 24 1 d . . .
O13d O 0.32559(19) 0.20663(14) 0.67958(15) Uani 0.115(7) 24 1 d . . .
C15d C 0.33310(18) 0.09820(17) 0.61754(18) Uani 0.072(3) 24 1 d . . .
C13d C 0.32429(16) 0.17789(14) 0.64193(12) Uani 0.085(4) 24 1 d . . .
C14d C 0.3388(2) 0.13138(19) 0.65508(19) Uani 0.071(4) 24 1 d . . .
C11d C 0.27311(12) 0.14146(10) 0.58850(12) Uani 0.071(3) 24 1 d . . .
O12d O 0.26197(17) 0.21755(13) 0.60705(14) Uani 0.107(6) 24 1 d . . .
C12d C 0.27632(16) 0.17548(13) 0.62384(16) Uani 0.088(4) 24 1 d . . .
H15d H 0.353858 0.105767 0.594357 Uani 0.066(3) 24 1 d . . .
H13d H 0.344035 0.189436 0.619511 Uani 0.081(5) 24 1 d . . .
H14d H 0.321507 0.122177 0.680402 Uani 0.082(4) 24 1 d . . .
H11d H 0.242192 0.140238 0.580244 Uani 0.072(3) 24 1 d . . .
H12d H 0.257144 0.167358 0.648172 Uani 0.098(4) 24 1 d . . .
H13od H 0.3030(2) 0.22912(16) 0.67632(16) Uani 0.140(8) 24 1 d . . .
H12od H 0.28166(18) 0.22663(12) 0.58347(14) Uani 0.104(6) 24 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S11 S11 . 2_655 2.0415(14) ?
S11 C16 . . 1.7592(10) ?
O24 C14b . . 1.422(6) ?
O24 C11c . . 1.408(4) ?
O14 C14a . . 1.422(5) ?
O14 C11b . . 1.408(4) ?
O26 H26o . . 0.9600(8) ?
O26 C26 . . 1.3981(7) ?
O36 H36o . . 0.960(2) ?
O36 C36 . . 1.3980(4) ?
O46 H46o . . 0.960(2) ?
O46 C46 . . 1.3982(5) ?
O44 C11a . 3_656 1.408(4) ?
O44 C14d . . 1.422(6) ?
O34 C14c . . 1.421(6) ?
O34 C11d . . 1.408(4) ?
C16 H16a . . 0.96 ?
C16 H16b . . 0.96 ?
C16 C15a . . 1.521(5) ?
C26 H26a . . 0.96 ?
C26 H26b . . 0.96 ?
C26 C15b . . 1.521(5) ?
C36 H36a . . 0.96 ?
C36 H36b . . 0.96 ?
C36 C15c . . 1.521(5) ?
C46 H46a . . 0.96 ?
C46 H46b . . 0.96 ?
C46 C15d . . 1.521(5) ?
O15a C15a . . 1.441(5) ?
O15a C11a . . 1.414(3) ?
O13a C13a . . 1.420(3) ?
O13a H13oa . . 0.960(3) ?
C15a C14a . . 1.512(7) ?
C15a H15a . . 0.96 ?
C13a C14a . . 1.513(6) ?
C13a C12a . . 1.538(5) ?
C13a H13a . . 0.96 ?
C14a H14a . . 0.96 ?
C11a C12a . . 1.473(4) ?
C11a H11a . . 0.96 ?
O12a C12a . . 1.424(4) ?
O12a H12oa . . 0.960(3) ?
C12a H12a . . 0.96 ?
O15b C15b . . 1.441(6) ?
O15b C11b . . 1.414(4) ?
O13b C13b . . 1.420(6) ?
O13b H13ob . . 0.960(7) ?
C15b C14b . . 1.512(8) ?
C15b H15b . . 0.96 ?
C13b C14b . . 1.513(7) ?
C13b C12b . . 1.538(6) ?
C13b H13b . . 0.96 ?
C14b H14b . . 0.96 ?
C11b C12b . . 1.473(5) ?
C11b H11b . . 0.96 ?
O12b C12b . . 1.424(6) ?
O12b H12ob . . 0.960(6) ?
C12b H12b . . 0.96 ?
O15c C15c . . 1.441(6) ?
O15c C11c . . 1.414(4) ?
O13c C13c . . 1.420(8) ?
O13c H13oc . . 0.960(8) ?
C15c C14c . . 1.512(8) ?
C15c H15c . . 0.96 ?
C13c C14c . . 1.513(8) ?
C13c C12c . . 1.538(7) ?
C13c H13c . . 0.96 ?
C14c H14c . . 0.96 ?
C11c C12c . . 1.473(6) ?
C11c H11c . . 0.96 ?
O12c C12c . . 1.424(7) ?
O12c H12oc . . 0.960(9) ?
C12c H12c . . 0.96 ?
O15d C15d . . 1.441(6) ?
O15d C11d . . 1.414(4) ?
O13d C13d . . 1.420(6) ?
O13d H13od . . 0.960(8) ?
C15d C14d . . 1.512(8) ?
C15d H15d . . 0.96 ?
C13d C14d . . 1.513(7) ?
C13d C12d . . 1.538(7) ?
C13d H13d . . 0.96 ?
C14d H14d . . 0.96 ?
C11d C12d . . 1.473(6) ?
C11d H11d . . 0.96 ?
O12d C12d . . 1.424(6) ?
O12d H12od . . 0.960(7) ?
C12d H12d . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S11 S11 C16 2_655 . . 102.22(5) ?
C14b O24 C11c . . . 117.8(3) ?
C14a O14 C11b . . . 117.9(3) ?
H26o O26 C26 . . . 109.00(6) ?
H36o O36 C36 . . . 109.00(5) ?
H46o O46 C46 . . . 109.00(5) ?
C11a O44 C14d 3_656 . . 117.2(3) ?
C14c O34 C11d . . . 121.1(4) ?
S11 C16 H16a . . . 109.47 ?
S11 C16 H16b . . . 109.47 ?
S11 C16 C15a . . . 109.70(19) ?
H16a C16 H16b . . . 109.24 ?
H16a C16 C15a . . . 109.47 ?
H16b C16 C15a . . . 109.47 ?
O26 C26 H26a . . . 109.47 ?
O26 C26 H26b . . . 109.47 ?
O26 C26 C15b . . . 106.7(2) ?
H26a C26 H26b . . . 112.12 ?
H26a C26 C15b . . . 109.47 ?
H26b C26 C15b . . . 109.47 ?
O36 C36 H36a . . . 109.47 ?
O36 C36 H36b . . . 109.47 ?
O36 C36 C15c . . . 113.2(2) ?
H36a C36 H36b . . . 105.48 ?
H36a C36 C15c . . . 109.47 ?
H36b C36 C15c . . . 109.47 ?
O46 C46 H46a . . . 109.47 ?
O46 C46 H46b . . . 109.47 ?
O46 C46 C15d . . . 108.9(2) ?
H46a C46 H46b . . . 110.08 ?
H46a C46 C15d . . . 109.47 ?
H46b C46 C15d . . . 109.47 ?
C15a O15a C11a . . . 113.1(2) ?
C13a O13a H13oa . . . 109.00(18) ?
C16 C15a O15a . . . 103.2(3) ?
C16 C15a C14a . . . 110.5(4) ?
C16 C15a H15a . . . 112.78 ?
O15a C15a C14a . . . 108.0(4) ?
O15a C15a H15a . . . 114.19 ?
C14a C15a H15a . . . 108.04 ?
O13a C13a C14a . . . 110.1(2) ?
O13a C13a C12a . . . 109.53(19) ?
O13a C13a H13a . . . 108.69 ?
C14a C13a C12a . . . 108.5(3) ?
C14a C13a H13a . . . 109.69 ?
C12a C13a H13a . . . 110.28 ?
O14 C14a C15a . . . 105.4(4) ?
O14 C14a C13a . . . 105.7(4) ?
O14 C14a H14a . . . 115.33 ?
C15a C14a C13a . . . 112.3(4) ?
C15a C14a H14a . . . 109.77 ?
C13a C14a H14a . . . 108.36 ?
O44 C11a O15a 3_656 . . 109.5(2) ?
O44 C11a C12a 3_656 . . 111.6(3) ?
O44 C11a H11a 3_656 . . 108.48 ?
O15a C11a C12a . . . 111.7(3) ?
O15a C11a H11a . . . 109.53 ?
C12a C11a H11a . . . 105.95 ?
C12a O12a H12oa . . . 109.00(19) ?
C13a C12a C11a . . . 110.3(2) ?
C13a C12a O12a . . . 111.4(2) ?
C13a C12a H12a . . . 107.68 ?
C11a C12a O12a . . . 109.8(3) ?
C11a C12a H12a . . . 109.37 ?
O12a C12a H12a . . . 108.19 ?
C15b O15b C11b . . . 113.1(3) ?
C13b O13b H13ob . . . 109.0(5) ?
C26 C15b O15b . . . 109.1(3) ?
C26 C15b C14b . . . 113.7(4) ?
C26 C15b H15b . . . 103.86 ?
O15b C15b C14b . . . 108.0(4) ?
O15b C15b H15b . . . 114.19 ?
C14b C15b H15b . . . 108.04 ?
O13b C13b C14b . . . 110.1(4) ?
O13b C13b C12b . . . 109.5(4) ?
O13b C13b H13b . . . 108.69 ?
C14b C13b C12b . . . 108.5(4) ?
C14b C13b H13b . . . 109.69 ?
C12b C13b H13b . . . 110.28 ?
O24 C14b C15b . . . 115.1(5) ?
O24 C14b C13b . . . 109.3(5) ?
O24 C14b H14b . . . 101.33 ?
C15b C14b C13b . . . 112.3(4) ?
C15b C14b H14b . . . 109.77 ?
C13b C14b H14b . . . 108.36 ?
O14 C11b O15b . . . 113.2(3) ?
O14 C11b C12b . . . 114.4(3) ?
O14 C11b H11b . . . 101.14 ?
O15b C11b C12b . . . 111.7(3) ?
O15b C11b H11b . . . 109.53 ?
C12b C11b H11b . . . 105.95 ?
C12b O12b H12ob . . . 109.0(5) ?
C13b C12b C11b . . . 110.3(3) ?
C13b C12b O12b . . . 111.4(3) ?
C13b C12b H12b . . . 107.68 ?
C11b C12b O12b . . . 109.8(4) ?
C11b C12b H12b . . . 109.37 ?
O12b C12b H12b . . . 108.19 ?
C15c O15c C11c . . . 113.1(3) ?
C13c O13c H13oc . . . 109.0(6) ?
C36 C15c O15c . . . 105.4(3) ?
C36 C15c C14c . . . 111.5(4) ?
C36 C15c H15c . . . 109.72 ?
O15c C15c C14c . . . 108.0(4) ?
O15c C15c H15c . . . 114.19 ?
C14c C15c H15c . . . 108.04 ?
O13c C13c C14c . . . 110.1(4) ?
O13c C13c C12c . . . 109.5(4) ?
O13c C13c H13c . . . 108.69 ?
C14c C13c C12c . . . 108.5(4) ?
C14c C13c H13c . . . 109.69 ?
C12c C13c H13c . . . 110.28 ?
O34 C14c C15c . . . 112.2(5) ?
O34 C14c C13c . . . 109.0(5) ?
O34 C14c H14c . . . 104.9 ?
C15c C14c C13c . . . 112.3(4) ?
C15c C14c H14c . . . 109.77 ?
C13c C14c H14c . . . 108.36 ?
O24 C11c O15c . . . 112.6(4) ?
O24 C11c C12c . . . 107.7(4) ?
O24 C11c H11c . . . 109.18 ?
O15c C11c C12c . . . 111.7(3) ?
O15c C11c H11c . . . 109.53 ?
C12c C11c H11c . . . 105.95 ?
C12c O12c H12oc . . . 109.0(6) ?
C13c C12c C11c . . . 110.3(4) ?
C13c C12c O12c . . . 111.4(4) ?
C13c C12c H12c . . . 107.68 ?
C11c C12c O12c . . . 109.8(4) ?
C11c C12c H12c . . . 109.37 ?
O12c C12c H12c . . . 108.19 ?
C15d O15d C11d . . . 113.1(3) ?
C13d O13d H13od . . . 109.0(5) ?
C46 C15d O15d . . . 106.9(3) ?
C46 C15d C14d . . . 114.6(4) ?
C46 C15d H15d . . . 105.25 ?
O15d C15d C14d . . . 108.0(4) ?
O15d C15d H15d . . . 114.19 ?
C14d C15d H15d . . . 108.04 ?
O13d C13d C14d . . . 110.1(4) ?
O13d C13d C12d . . . 109.5(4) ?
O13d C13d H13d . . . 108.69 ?
C14d C13d C12d . . . 108.5(4) ?
C14d C13d H13d . . . 109.69 ?
C12d C13d H13d . . . 110.28 ?
O44 C14d C15d . . . 108.4(4) ?
O44 C14d C13d . . . 104.3(4) ?
O44 C14d H14d . . . 113.69 ?
C15d C14d C13d . . . 112.3(4) ?
C15d C14d H14d . . . 109.77 ?
C13d C14d H14d . . . 108.36 ?
O34 C11d O15d . . . 108.0(3) ?
O34 C11d C12d . . . 107.5(3) ?
O34 C11d H11d . . . 114.22 ?
O15d C11d C12d . . . 111.7(3) ?
O15d C11d H11d . . . 109.53 ?
C12d C11d H11d . . . 105.95 ?
C12d O12d H12od . . . 109.0(5) ?
C13d C12d C11d . . . 110.3(4) ?
C13d C12d O12d . . . 111.4(4) ?
C13d C12d H12d . . . 107.68 ?
C11d C12d O12d . . . 109.8(4) ?
C11d C12d H12d . . . 109.37 ?
O12d C12d H12d . . . 108.19 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O46 H46o O13a . . 19_555 0.960(2) 2.092(3) 2.867(2) 136.59(10) ?
C16 H16a O26 . . . 0.96 2.72 3.5223(8) 142.05 ?
C16 H16a O15b . . . 0.96 2.96 3.6786(18) 132.84 ?
C16 H16b O36 . . 22_545 0.96 2.93 3.6779(6) 135.52 ?
C26 H26a O12a . . 20_545 0.96 2.72 3.4974(19) 138.40 ?
C26 H26b O15c . . . 0.96 2.63 3.429(2) 140.67 ?
C36 H36a O15d . . . 0.96 2.62 3.336(2) 131.95 ?
C46 H46a S11 . . 3_656 0.96 3.19 4.1170(10) 163.08 ?
C46 H46a O15a . . 3_656 0.96 2.63 3.3726(15) 134.74 ?
C11a H11a O15c . . 23_555 0.96 2.23 2.964(3) 132.81 ?
C11a H11a C11c . . 23_555 0.96 2.84 3.682(4) 146.96 ?
O13a H13oa O12d . . 5_555 0.960(3) 2.630(5) 3.466(5) 145.7(2) ?
O12a H12oa O13d . . 3_656 0.960(3) 2.043(6) 2.863(5) 142.3(2) ?
C11b H11b O46 . . 22_545 0.96 2.92 3.882(3) 175.26 ?
C14c H14c O46 . . 18_455 0.96 3.02 3.825(6) 142.77 ?
C11c H11c O12a . . 20_545 0.96 2.86 3.601(4) 134.54 ?
C12c H12c O46 . . 18_455 0.96 2.72 3.608(5) 154.12 ?
O13c H13oc O12b . . 9_555 0.960(8) 2.344(8) 3.249(7) 156.8(7) ?
C11d H11d O26 . . 19_555 0.96 3.08 4.026(4) 169.29 ?
O12d H12od O13c . . . 0.960(7) 2.025(6) 2.845(6) 142.2(6) ?

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
