# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'You, Jingsong'
_publ_contact_author_email       jsyou@scu.edu.cn

_publ_section_title              
;
Hydrogen Bonding-Dependent Self-assembly: From Metal-Organic
Vesicles to Globular Networks Capable of Gelating Solvents
;
loop_
_publ_author_name
'Jingsong You'
'Li Yang'
'Liang Luo'
'Shuai Zhang'
'Xiaoyu Su'
;
Jingbo Lan
;
'Chi-Tien Chen'

# Attachment 'CCDC-759098.CIF.txt'

data_xray2
_database_code_depnum_ccdc_archive 'CCDC 759098'
#TrackingRef 'CCDC-759098.CIF.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 Cl6 N8 O2 Pd2, 3.5(C2 H6 O S)'
_chemical_formula_sum            'C35 H47 Cl6 N8 O5.50 Pd2 S3.50'
_chemical_formula_weight         1205.52

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4624(5)
_cell_length_b                   10.9371(3)
_cell_length_c                   11.9010(4)
_cell_angle_alpha                94.927(2)
_cell_angle_beta                 112.740(4)
_cell_angle_gamma                99.666(3)
_cell_volume                     1220.98(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8744
_cell_measurement_theta_min      2.8974
_cell_measurement_theta_max      29.1229

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             607
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83852
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11094
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         29.17
_reflns_number_total             5565
_reflns_number_gt                4957
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constro
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5565
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.178
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 1.16602(2) 0.813374(18) 1.702932(18) 0.01202(10) Uani 1 1 d . . .
Cl1 Cl 0.98433(8) 0.73714(7) 1.75832(7) 0.01866(17) Uani 1 1 d . . .
Cl2 Cl 1.35496(8) 0.88564(7) 1.65485(7) 0.01936(17) Uani 1 1 d . . .
Cl3 Cl 1.20590(10) 1.56770(9) 2.14479(8) 0.0313(2) Uani 1 1 d . . .
O1 O 1.4008(2) 1.30288(19) 1.8123(2) 0.0183(5) Uani 1 1 d . . .
H0A H 1.3777 1.3285 1.7441 0.027 Uiso 1 1 calc R . .
N1 N 1.2644(3) 0.9324(2) 1.8653(2) 0.0153(5) Uani 1 1 d . . .
N2 N 1.3846(3) 1.1066(2) 1.9955(2) 0.0161(5) Uani 1 1 d . . .
N3 N 1.0977(3) 1.4205(2) 1.6318(2) 0.0143(5) Uani 1 1 d . . .
N4 N 0.9343(3) 1.3007(2) 1.4639(2) 0.0151(5) Uani 1 1 d . . .
C1 C 1.2564(3) 0.9194(3) 1.9773(3) 0.0189(6) Uani 1 1 d . . .
H1B H 1.2077 0.8471 1.9947 0.023 Uiso 1 1 calc R . .
C2 C 1.3309(4) 1.0287(3) 2.0585(3) 0.0196(6) Uani 1 1 d . . .
H2A H 1.3429 1.0468 2.1419 0.024 Uiso 1 1 calc R . .
C3 C 1.3424(3) 1.0456(3) 1.8799(3) 0.0163(6) Uani 1 1 d . . .
H3A H 1.3654 1.0793 1.8174 0.020 Uiso 1 1 calc R . .
C4 C 1.4705(3) 1.2365(3) 2.0440(3) 0.0179(6) Uani 1 1 d . . .
H4A H 1.5485 1.2483 2.0157 0.021 Uiso 1 1 calc R . .
H4B H 1.5138 1.2487 2.1354 0.021 Uiso 1 1 calc R . .
C5 C 1.3833(3) 1.3352(3) 2.0025(3) 0.0155(6) Uani 1 1 d . . .
C6 C 1.3368(4) 1.3960(3) 2.0816(3) 0.0195(6) Uani 1 1 d . . .
H6A H 1.3568 1.3741 2.1613 0.023 Uiso 1 1 calc R . .
C7 C 1.2611(4) 1.4887(3) 2.0447(3) 0.0195(6) Uani 1 1 d . . .
C8 C 1.2308(3) 1.5208(3) 1.9288(3) 0.0165(6) Uani 1 1 d . . .
H8A H 1.1790 1.5844 1.9043 0.020 Uiso 1 1 calc R . .
C9 C 1.2759(3) 1.4605(3) 1.8478(3) 0.0144(6) Uani 1 1 d . . .
C10 C 1.3530(3) 1.3671(3) 1.8848(3) 0.0145(6) Uani 1 1 d . . .
C11 C 1.2365(3) 1.4969(3) 1.7207(3) 0.0156(6) Uani 1 1 d . . .
H11A H 1.2326 1.5870 1.7260 0.019 Uiso 1 1 calc R . .
H11B H 1.3105 1.4852 1.6910 0.019 Uiso 1 1 calc R . .
C12 C 0.9698(3) 1.4187(3) 1.6396(3) 0.0191(6) Uani 1 1 d . . .
H12A H 0.9549 1.4610 1.7051 0.023 Uiso 1 1 calc R . .
C13 C 0.8692(4) 1.3448(3) 1.5358(3) 0.0186(6) Uani 1 1 d . . .
H13A H 0.7701 1.3262 1.5154 0.022 Uiso 1 1 calc R . .
C14 C 1.0717(3) 1.3483(3) 1.5245(3) 0.0151(6) Uani 1 1 d . . .
H14A H 1.1423 1.3337 1.4965 0.018 Uiso 1 1 calc R . .
S1 S 1.50930(9) 1.32431(8) 2.55599(8) 0.02270(19) Uani 1 1 d . . .
O2 O 1.4303(3) 1.3870(3) 2.6188(2) 0.0318(6) Uani 1 1 d . . .
C15 C 1.3972(5) 1.2934(4) 2.3971(3) 0.0394(10) Uani 1 1 d . . .
H15A H 1.3930 1.3729 2.3649 0.059 Uiso 1 1 calc R . .
H15B H 1.3016 1.2507 2.3852 0.059 Uiso 1 1 calc R . .
H15C H 1.4347 1.2396 2.3530 0.059 Uiso 1 1 calc R . .
C16 C 1.4982(6) 1.1702(4) 2.5883(4) 0.0436(11) Uani 1 1 d . . .
H16A H 1.5565 1.1722 2.6760 0.065 Uiso 1 1 calc R . .
H16B H 1.5328 1.1211 2.5377 0.065 Uiso 1 1 calc R . .
H16C H 1.3992 1.1313 2.5693 0.065 Uiso 1 1 calc R . .
S2 S 1.8713(4) 1.1095(3) 2.7346(3) 0.1128(11) Uani 0.75 1 d P . .
O3 O 1.7609(4) 1.0289(5) 2.7178(4) 0.0528(12) Uani 0.75 1 d P . .
C17 C 1.9448(5) 1.0578(5) 2.6363(5) 0.0270(10) Uani 0.75 1 d P . .
H17A H 1.8721 1.0373 2.5513 0.041 Uiso 0.75 1 calc PR . .
H17B H 1.9806 0.9827 2.6608 0.041 Uiso 0.75 1 calc PR . .
H17C H 2.0233 1.1242 2.6412 0.041 Uiso 0.75 1 calc PR . .
C18 C 2.0048(6) 1.1381(7) 2.8653(6) 0.0479(15) Uani 0.75 1 d P . .
H18A H 1.9764 1.1687 2.9301 0.072 Uiso 0.75 1 calc PR . .
H18B H 2.0808 1.2023 2.8628 0.072 Uiso 0.75 1 calc PR . .
H18C H 2.0390 1.0609 2.8831 0.072 Uiso 0.75 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd 0.01283(15) 0.01156(14) 0.01090(14) 0.00132(9) 0.00370(10) 0.00373(9)
Cl1 0.0176(4) 0.0208(4) 0.0173(4) -0.0006(3) 0.0086(3) 0.0018(3)
Cl2 0.0175(4) 0.0221(4) 0.0168(4) -0.0006(3) 0.0080(3) -0.0004(3)
Cl3 0.0409(5) 0.0387(5) 0.0216(4) -0.0006(4) 0.0171(4) 0.0192(4)
O1 0.0285(13) 0.0163(10) 0.0164(11) 0.0049(8) 0.0127(9) 0.0113(9)
N1 0.0155(13) 0.0155(12) 0.0149(12) 0.0018(10) 0.0060(10) 0.0047(10)
N2 0.0183(13) 0.0133(12) 0.0139(12) 0.0022(9) 0.0037(10) 0.0035(10)
N3 0.0160(13) 0.0154(12) 0.0109(12) 0.0026(9) 0.0039(10) 0.0058(10)
N4 0.0172(13) 0.0150(12) 0.0141(12) 0.0038(10) 0.0062(10) 0.0053(10)
C1 0.0234(17) 0.0177(14) 0.0161(15) 0.0033(12) 0.0083(13) 0.0046(12)
C2 0.0235(17) 0.0220(15) 0.0136(14) 0.0052(12) 0.0070(12) 0.0058(13)
C3 0.0184(15) 0.0146(13) 0.0164(14) 0.0031(11) 0.0064(12) 0.0063(11)
C4 0.0161(15) 0.0139(14) 0.0163(14) 0.0001(11) -0.0001(11) 0.0018(11)
C5 0.0171(15) 0.0123(13) 0.0138(14) 0.0005(11) 0.0039(11) 0.0015(11)
C6 0.0258(17) 0.0171(14) 0.0134(14) 0.0021(11) 0.0057(12) 0.0044(13)
C7 0.0219(16) 0.0215(15) 0.0147(14) -0.0022(12) 0.0071(12) 0.0071(13)
C8 0.0187(15) 0.0130(13) 0.0163(14) 0.0008(11) 0.0048(12) 0.0060(11)
C9 0.0150(14) 0.0111(13) 0.0133(14) -0.0003(11) 0.0022(11) 0.0029(11)
C10 0.0159(15) 0.0109(13) 0.0145(14) -0.0009(11) 0.0052(11) 0.0014(11)
C11 0.0179(15) 0.0129(13) 0.0135(14) 0.0022(11) 0.0041(11) 0.0026(11)
C12 0.0190(16) 0.0198(15) 0.0193(15) 0.0008(12) 0.0097(13) 0.0032(12)
C13 0.0192(16) 0.0198(15) 0.0196(15) 0.0023(12) 0.0102(12) 0.0067(12)
C14 0.0181(15) 0.0131(13) 0.0136(14) 0.0015(11) 0.0056(11) 0.0043(11)
S1 0.0231(4) 0.0309(4) 0.0206(4) 0.0075(3) 0.0134(3) 0.0102(3)
O2 0.0463(17) 0.0402(15) 0.0288(14) 0.0171(12) 0.0267(13) 0.0273(13)
C15 0.047(3) 0.055(3) 0.0207(18) 0.0054(17) 0.0121(17) 0.027(2)
C16 0.073(3) 0.033(2) 0.046(3) 0.0174(19) 0.037(2) 0.030(2)
S2 0.100(2) 0.144(3) 0.0914(19) 0.0359(19) 0.0481(17) -0.0110(19)
O3 0.024(2) 0.089(3) 0.048(2) 0.041(2) 0.0117(18) 0.011(2)
C17 0.027(2) 0.035(3) 0.035(3) 0.029(2) 0.018(2) 0.022(2)
C18 0.015(3) 0.077(4) 0.050(4) 0.000(3) 0.014(2) 0.009(3)

_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
Pd N1 2.017(3) . ?
Pd N4 2.030(3) 2_778 ?
Pd Cl1 2.2965(8) . ?
Pd Cl2 2.2994(8) . ?
Cl3 C7 1.737(3) . ?
O1 C10 1.355(3) . ?
O1 H0A 0.8400 . ?
N1 C3 1.321(4) . ?
N1 C1 1.385(4) . ?
N2 C3 1.344(4) . ?
N2 C2 1.370(4) . ?
N2 C4 1.479(4) . ?
N3 C14 1.347(4) . ?
N3 C12 1.375(4) . ?
N3 C11 1.476(4) . ?
N4 C14 1.319(4) . ?
N4 C13 1.385(4) . ?
N4 Pd 2.030(3) 2_778 ?
C1 C2 1.370(5) . ?
C1 H1B 0.9500 . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.522(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.386(4) . ?
C5 C10 1.400(4) . ?
C6 C7 1.388(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.382(4) . ?
C8 C9 1.390(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.403(4) . ?
C9 C11 1.514(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.350(5) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
S1 O2 1.514(2) . ?
S1 C15 1.763(4) . ?
S1 C16 1.756(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
S2 O3 1.265(5) . ?
S2 C18 1.599(7) . ?
S2 C17 1.735(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd N4 177.81(9) . 2_778 ?
N1 Pd Cl1 89.84(8) . . ?
N4 Pd Cl1 90.99(8) 2_778 . ?
N1 Pd Cl2 89.09(8) . . ?
N4 Pd Cl2 90.17(8) 2_778 . ?
Cl1 Pd Cl2 177.29(3) . . ?
C10 O1 H0A 109.5 . . ?
C3 N1 C1 106.8(3) . . ?
C3 N1 Pd 124.1(2) . . ?
C1 N1 Pd 128.9(2) . . ?
C3 N2 C2 108.0(3) . . ?
C3 N2 C4 125.5(3) . . ?
C2 N2 C4 126.5(3) . . ?
C14 N3 C12 107.7(3) . . ?
C14 N3 C11 126.6(3) . . ?
C12 N3 C11 125.5(3) . . ?
C14 N4 C13 106.6(3) . . ?
C14 N4 Pd 127.6(2) . 2_778 ?
C13 N4 Pd 125.8(2) . 2_778 ?
C2 C1 N1 108.2(3) . . ?
C2 C1 H1B 125.9 . . ?
N1 C1 H1B 125.9 . . ?
C1 C2 N2 106.4(3) . . ?
C1 C2 H2A 126.8 . . ?
N2 C2 H2A 126.8 . . ?
N1 C3 N2 110.5(3) . . ?
N1 C3 H3A 124.7 . . ?
N2 C3 H3A 124.7 . . ?
N2 C4 C5 112.6(2) . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C10 119.8(3) . . ?
C6 C5 C4 120.4(3) . . ?
C10 C5 C4 119.8(3) . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 Cl3 120.4(2) . . ?
C8 C7 Cl3 119.3(2) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 C11 118.2(3) . . ?
C10 C9 C11 122.3(3) . . ?
O1 C10 C9 123.7(3) . . ?
O1 C10 C5 116.4(3) . . ?
C9 C10 C5 119.8(3) . . ?
N3 C11 C9 111.4(2) . . ?
N3 C11 H11A 109.3 . . ?
C9 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C9 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 N3 106.5(3) . . ?
C13 C12 H12A 126.7 . . ?
N3 C12 H12A 126.7 . . ?
C12 C13 N4 108.9(3) . . ?
C12 C13 H13A 125.6 . . ?
N4 C13 H13A 125.6 . . ?
N4 C14 N3 110.3(3) . . ?
N4 C14 H14A 124.8 . . ?
N3 C14 H14A 124.8 . . ?
O2 S1 C15 105.65(18) . . ?
O2 S1 C16 106.40(18) . . ?
C15 S1 C16 99.9(2) . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 S2 C18 119.8(4) . . ?
O3 S2 C17 108.9(4) . . ?
C18 S2 C17 101.5(3) . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S2 C18 H18A 109.5 . . ?
S2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.846
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.968
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.109