# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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
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#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_f2plus
#TrackingRef '19309_web_deposit_cif_file_0_SadafumiNishihara_1365523974.Au_dmit2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 Au S10 1-, C12 H24 O6, C6 H8 N 1+'
_chemical_formula_sum            'C24 H32 Au N O6 S10'
_chemical_formula_weight         948.07

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'
Au Au -2.0133 8.8022 '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_space_group_name_Hall  '-P 1 '

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

_cell_length_a                   8.1271(5)
_cell_length_b                   14.1157(9)
_cell_length_c                   16.6699(10)
_cell_angle_alpha                112.6225(16)
_cell_angle_beta                 95.9764(16)
_cell_angle_gamma                94.3523(17)
_cell_volume                     1741.58(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16641
_cell_measurement_theta_min      3.005
_cell_measurement_theta_max      27.58

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    4.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7028
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Rigaku SCX-Mini CCD diffractometer'
_diffrn_measurement_method       \w
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0.00
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18402
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7974
_reflns_number_gt                6494
_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 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^)+(0.0051P)^2^+51.3000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7974
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.10629(5) 0.09507(3) -0.04813(3) 0.02104(11) Uani 1 1 d . . .
S4 S -0.0549(3) 0.0018(2) -0.35782(16) 0.0299(6) Uani 1 1 d . . .
S9 S 0.3010(4) 0.1982(3) 0.26090(17) 0.0363(7) Uani 1 1 d . . .
S1 S -0.0913(3) 0.1868(2) -0.08672(17) 0.0293(6) Uani 1 1 d . . .
S7 S 0.1235(3) 0.2085(2) 0.09701(17) 0.0318(6) Uani 1 1 d . . .
S8 S 0.4491(3) 0.0157(2) 0.16735(18) 0.0313(6) Uani 1 1 d . . .
S6 S 0.2968(3) 0.0009(2) -0.01043(17) 0.0294(6) Uani 1 1 d . . .
S2 S 0.1076(3) -0.0131(2) -0.19391(17) 0.0294(6) Uani 1 1 d . . .
S5 S -0.2711(4) 0.0878(2) -0.46155(19) 0.0421(7) Uani 1 1 d . . .
S3 S -0.2263(4) 0.1742(2) -0.26574(18) 0.0345(6) Uani 1 1 d . . .
S10 S 0.5208(4) 0.1102(3) 0.36223(19) 0.0470(8) Uani 1 1 d . . .
N1 N -0.1552(10) 0.5501(7) 0.2744(6) 0.0279(19) Uani 1 1 d . . .
H1 H -0.1925 0.5449 0.3224 0.042 Uiso 1 1 calc R . .
H1A H -0.2025 0.4945 0.2253 0.042 Uiso 1 1 calc R . .
H1B H -0.1835 0.6092 0.2699 0.042 Uiso 1 1 calc R . .
C5 C 0.2540(12) 0.1477(8) 0.1458(6) 0.026(2) Uani 1 1 d . . .
O2 O -0.2652(10) 0.7092(6) 0.4239(5) 0.0354(18) Uani 1 1 d . . .
O1 O -0.2440(9) 0.7411(6) 0.2702(5) 0.0326(17) Uani 1 1 d . . .
O6 O -0.3175(11) 0.5612(7) 0.1095(5) 0.046(2) Uani 1 1 d . . .
C1 C -0.1028(13) 0.1275(8) -0.2012(6) 0.026(2) Uani 1 1 d . . .
C18 C -0.3103(18) 0.7412(10) 0.1881(7) 0.043(3) Uani 1 1 d . . .
H18 H -0.2792 0.8096 0.1867 0.051 Uiso 1 1 calc R . .
H18A H -0.4335 0.7271 0.1791 0.051 Uiso 1 1 calc R . .
C20 C 0.1246(13) 0.6330(9) 0.3524(7) 0.034(2) Uani 1 1 d . . .
H20 H 0.0738 0.6864 0.3925 0.041 Uiso 1 1 calc R . .
C2 C -0.0233(12) 0.0478(8) -0.2429(6) 0.023(2) Uani 1 1 d . . .
O5 O -0.2829(10) 0.3671(6) 0.1121(6) 0.049(2) Uani 1 1 d . . .
C7 C -0.3219(14) 0.8083(9) 0.3410(8) 0.039(3) Uani 1 1 d . . .
H7 H -0.4425 0.7837 0.3314 0.047 Uiso 1 1 calc R . .
H7A H -0.3093 0.8793 0.3426 0.047 Uiso 1 1 calc R . .
O4 O -0.2844(11) 0.3521(7) 0.2768(8) 0.056(3) Uani 1 1 d . . .
O3 O -0.1947(11) 0.5265(7) 0.4359(6) 0.049(2) Uani 1 1 d . . .
C6 C 0.4286(13) 0.1090(10) 0.2687(7) 0.036(3) Uani 1 1 d . . .
C12 C -0.196(2) 0.3463(13) 0.3510(13) 0.074(5) Uani 1 1 d . . .
H12 H -0.0744 0.3593 0.3506 0.089 Uiso 1 1 calc R . .
H12A H -0.2207 0.2761 0.3502 0.089 Uiso 1 1 calc R . .
C4 C 0.3209(12) 0.0636(8) 0.1036(6) 0.025(2) Uani 1 1 d . . .
C21 C 0.2976(14) 0.6358(9) 0.3632(8) 0.039(3) Uani 1 1 d . . .
H21 H 0.3659 0.6916 0.4096 0.046 Uiso 1 1 calc R . .
C24 C 0.0980(15) 0.4738(11) 0.2245(11) 0.063(5) Uani 1 1 d . . .
H24 H 0.0303 0.4192 0.1768 0.076 Uiso 1 1 calc R . .
C15 C -0.3613(18) 0.3787(11) 0.0369(9) 0.059(4) Uani 1 1 d . . .
H15 H -0.4817 0.3831 0.0399 0.070 Uiso 1 1 calc R . .
H15A H -0.3493 0.3187 -0.0171 0.070 Uiso 1 1 calc R . .
C3 C -0.1885(14) 0.0877(9) -0.3675(7) 0.030(2) Uani 1 1 d . . .
C8 C -0.2423(14) 0.8091(8) 0.4264(8) 0.038(3) Uani 1 1 d . . .
H8 H -0.1216 0.8337 0.4362 0.046 Uiso 1 1 calc R . .
H8A H -0.2934 0.8566 0.4754 0.046 Uiso 1 1 calc R . .
C19 C 0.0277(13) 0.5529(8) 0.2837(7) 0.028(2) Uani 1 1 d . . .
C13 C -0.2739(19) 0.2650(10) 0.1956(13) 0.070(6) Uani 1 1 d . . .
H13 H -0.3225 0.2002 0.1987 0.083 Uiso 1 1 calc R . .
H13A H -0.1555 0.2594 0.1877 0.083 Uiso 1 1 calc R . .
C17 C -0.2418(17) 0.6598(11) 0.1179(8) 0.049(3) Uani 1 1 d . . .
H17 H -0.2660 0.6680 0.0616 0.059 Uiso 1 1 calc R . .
H17A H -0.1193 0.6657 0.1330 0.059 Uiso 1 1 calc R . .
C22 C 0.3681(15) 0.5556(11) 0.3050(11) 0.062(4) Uani 1 1 d . . .
H22 H 0.4855 0.5553 0.3124 0.075 Uiso 1 1 calc R . .
C9 C -0.2030(16) 0.7067(11) 0.5067(8) 0.045(3) Uani 1 1 d . . .
H9 H -0.2452 0.7611 0.5551 0.054 Uiso 1 1 calc R . .
H9A H -0.0796 0.7186 0.5169 0.054 Uiso 1 1 calc R . .
C16 C -0.2773(18) 0.4764(13) 0.0358(9) 0.060(4) Uani 1 1 d . . .
H16 H -0.1551 0.4755 0.0404 0.072 Uiso 1 1 calc R . .
H16A H -0.3174 0.4833 -0.0196 0.072 Uiso 1 1 calc R . .
C14 C -0.3649(18) 0.2789(10) 0.1202(12) 0.063(5) Uani 1 1 d . . .
H14 H -0.3663 0.2166 0.0657 0.075 Uiso 1 1 calc R . .
H14A H -0.4817 0.2892 0.1296 0.075 Uiso 1 1 calc R . .
C10 C -0.2627(17) 0.6023(12) 0.5030(9) 0.053(4) Uani 1 1 d . . .
H10 H -0.2275 0.5984 0.5602 0.064 Uiso 1 1 calc R . .
H10A H -0.3860 0.5899 0.4906 0.064 Uiso 1 1 calc R . .
C11 C -0.244(2) 0.4249(13) 0.4323(13) 0.074(5) Uani 1 1 d . . .
H11 H -0.3659 0.4142 0.4315 0.088 Uiso 1 1 calc R . .
H11A H -0.1881 0.4175 0.4849 0.088 Uiso 1 1 calc R . .
C23 C 0.2689(18) 0.4765(12) 0.2366(13) 0.087(7) Uani 1 1 d . . .
H23 H 0.3193 0.4225 0.1969 0.104 Uiso 1 1 calc R . .

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
Au1 0.02052(17) 0.02567(19) 0.01762(17) 0.00972(14) 0.00056(12) 0.00378(13)
S4 0.0357(14) 0.0319(14) 0.0194(12) 0.0084(11) -0.0024(10) 0.0072(11)
S9 0.0360(15) 0.0504(18) 0.0197(12) 0.0107(12) 0.0034(11) 0.0075(13)
S1 0.0289(13) 0.0381(15) 0.0233(12) 0.0131(11) 0.0044(10) 0.0131(11)
S7 0.0355(14) 0.0360(15) 0.0207(12) 0.0068(11) 0.0024(10) 0.0131(12)
S8 0.0316(14) 0.0396(16) 0.0256(13) 0.0169(12) -0.0001(10) 0.0050(12)
S6 0.0358(14) 0.0321(14) 0.0206(12) 0.0098(11) 0.0011(10) 0.0139(11)
S2 0.0337(14) 0.0315(14) 0.0220(12) 0.0095(11) -0.0005(10) 0.0111(11)
S5 0.058(2) 0.0406(17) 0.0250(14) 0.0139(13) -0.0103(13) 0.0081(14)
S3 0.0346(15) 0.0438(17) 0.0281(14) 0.0170(13) -0.0008(11) 0.0142(12)
S10 0.0408(17) 0.080(3) 0.0244(14) 0.0281(16) -0.0036(12) 0.0055(16)
N1 0.022(4) 0.029(5) 0.036(5) 0.014(4) 0.007(4) 0.006(3)
C5 0.023(5) 0.037(6) 0.017(5) 0.014(4) -0.005(4) -0.005(4)
O2 0.036(4) 0.035(4) 0.032(4) 0.011(3) 0.003(3) 0.006(3)
O1 0.035(4) 0.032(4) 0.032(4) 0.016(3) -0.004(3) 0.007(3)
O6 0.053(5) 0.045(5) 0.029(4) 0.006(4) 0.007(4) -0.002(4)
C1 0.028(5) 0.032(6) 0.019(5) 0.013(4) -0.004(4) 0.002(4)
C18 0.065(8) 0.036(7) 0.025(6) 0.015(5) -0.005(5) -0.001(6)
C20 0.029(6) 0.031(6) 0.038(6) 0.010(5) 0.009(5) -0.002(4)
C2 0.020(5) 0.027(5) 0.021(5) 0.008(4) 0.004(4) -0.001(4)
O5 0.034(5) 0.030(4) 0.067(6) 0.001(4) 0.013(4) 0.000(4)
C7 0.026(6) 0.032(6) 0.057(8) 0.014(6) 0.001(5) 0.008(5)
O4 0.043(5) 0.033(5) 0.102(8) 0.032(5) 0.027(5) 0.014(4)
O3 0.047(5) 0.056(6) 0.057(6) 0.036(5) 0.017(4) 0.008(4)
C6 0.026(5) 0.056(8) 0.025(5) 0.017(5) -0.001(4) 0.002(5)
C12 0.072(11) 0.058(10) 0.131(17) 0.070(12) 0.040(11) 0.020(8)
C4 0.023(5) 0.037(6) 0.020(5) 0.018(4) -0.003(4) 0.002(4)
C21 0.027(6) 0.039(7) 0.047(7) 0.017(6) 0.000(5) -0.002(5)
C24 0.026(6) 0.045(8) 0.079(11) -0.018(7) 0.008(6) 0.001(5)
C15 0.048(8) 0.047(8) 0.050(8) -0.013(7) -0.010(6) 0.018(6)
C3 0.033(6) 0.030(6) 0.027(5) 0.011(5) -0.001(4) -0.001(4)
C8 0.031(6) 0.026(6) 0.041(7) -0.006(5) 0.003(5) 0.005(5)
C19 0.025(5) 0.026(5) 0.035(6) 0.011(5) 0.006(4) 0.009(4)
C13 0.050(9) 0.025(7) 0.127(15) 0.013(8) 0.054(10) 0.001(6)
C17 0.051(8) 0.065(9) 0.041(7) 0.035(7) -0.004(6) -0.001(7)
C22 0.018(6) 0.055(9) 0.090(11) 0.001(8) 0.010(6) 0.003(6)
C9 0.046(7) 0.060(9) 0.033(6) 0.020(6) 0.006(5) 0.014(6)
C16 0.052(8) 0.080(11) 0.037(7) 0.009(7) 0.009(6) 0.026(8)
C14 0.042(8) 0.029(7) 0.097(13) 0.000(8) 0.022(8) 0.002(6)
C10 0.046(8) 0.079(11) 0.042(7) 0.031(8) 0.009(6) 0.004(7)
C11 0.081(12) 0.072(11) 0.110(14) 0.074(11) 0.038(11) 0.018(9)
C23 0.036(8) 0.042(8) 0.130(16) -0.025(9) 0.024(9) -0.001(6)

_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
Au1 S6 2.305(3) . ?
Au1 S7 2.314(3) . ?
Au1 S2 2.322(3) . ?
Au1 S1 2.326(3) . ?
S4 C3 1.728(12) . ?
S4 C2 1.754(10) . ?
S9 C6 1.724(12) . ?
S9 C5 1.757(10) . ?
S1 C1 1.754(10) . ?
S7 C5 1.738(10) . ?
S8 C6 1.732(12) . ?
S8 C4 1.762(10) . ?
S6 C4 1.743(10) . ?
S2 C2 1.742(10) . ?
S5 C3 1.641(11) . ?
S3 C1 1.738(10) . ?
S3 C3 1.743(11) . ?
S10 C6 1.651(11) . ?
N1 C19 1.474(12) . ?
N1 H1 0.9100 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C5 C4 1.317(15) . ?
O2 C8 1.392(14) . ?
O2 C9 1.434(14) . ?
O1 C18 1.418(13) . ?
O1 C7 1.442(14) . ?
O6 C17 1.429(15) . ?
O6 C16 1.435(15) . ?
C1 C2 1.330(14) . ?
C18 C17 1.482(19) . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
C20 C19 1.375(15) . ?
C20 C21 1.394(15) . ?
C20 H20 0.9500 . ?
O5 C15 1.418(17) . ?
O5 C14 1.426(16) . ?
C7 C8 1.496(17) . ?
C7 H7 0.9900 . ?
C7 H7A 0.9900 . ?
O4 C12 1.40(2) . ?
O4 C13 1.453(17) . ?
O3 C10 1.413(16) . ?
O3 C11 1.435(16) . ?
C12 C11 1.50(2) . ?
C12 H12 0.9900 . ?
C12 H12A 0.9900 . ?
C21 C22 1.386(18) . ?
C21 H21 0.9500 . ?
C24 C23 1.379(18) . ?
C24 C19 1.384(16) . ?
C24 H24 0.9500 . ?
C15 C16 1.50(2) . ?
C15 H15 0.9900 . ?
C15 H15A 0.9900 . ?
C8 H8 0.9900 . ?
C8 H8A 0.9900 . ?
C13 C14 1.48(2) . ?
C13 H13 0.9900 . ?
C13 H13A 0.9900 . ?
C17 H17 0.9900 . ?
C17 H17A 0.9900 . ?
C22 C23 1.37(2) . ?
C22 H22 0.9500 . ?
C9 C10 1.492(19) . ?
C9 H9 0.9900 . ?
C9 H9A 0.9900 . ?
C16 H16 0.9900 . ?
C16 H16A 0.9900 . ?
C14 H14 0.9900 . ?
C14 H14A 0.9900 . ?
C10 H10 0.9900 . ?
C10 H10A 0.9900 . ?
C11 H11 0.9900 . ?
C11 H11A 0.9900 . ?
C23 H23 0.9500 . ?

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
S6 Au1 S7 91.23(9) . . ?
S6 Au1 S2 87.66(9) . . ?
S7 Au1 S2 175.90(11) . . ?
S6 Au1 S1 178.56(11) . . ?
S7 Au1 S1 89.16(10) . . ?
S2 Au1 S1 92.04(9) . . ?
C3 S4 C2 97.7(5) . . ?
C6 S9 C5 97.8(5) . . ?
C1 S1 Au1 98.7(4) . . ?
C5 S7 Au1 99.2(4) . . ?
C6 S8 C4 96.7(5) . . ?
C4 S6 Au1 99.7(3) . . ?
C2 S2 Au1 98.4(3) . . ?
C1 S3 C3 97.3(5) . . ?
C19 N1 H1 109.5 . . ?
C19 N1 H1A 109.5 . . ?
H1 N1 H1A 109.5 . . ?
C19 N1 H1B 109.5 . . ?
H1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C4 C5 S7 125.4(8) . . ?
C4 C5 S9 115.5(8) . . ?
S7 C5 S9 119.2(6) . . ?
C8 O2 C9 111.4(9) . . ?
C18 O1 C7 111.8(9) . . ?
C17 O6 C16 113.5(11) . . ?
C2 C1 S3 117.1(8) . . ?
C2 C1 S1 124.2(8) . . ?
S3 C1 S1 118.7(6) . . ?
O1 C18 C17 108.4(10) . . ?
O1 C18 H18 110.0 . . ?
C17 C18 H18 110.0 . . ?
O1 C18 H18A 110.0 . . ?
C17 C18 H18A 110.0 . . ?
H18 C18 H18A 108.4 . . ?
C19 C20 C21 120.0(11) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C1 C2 S2 126.2(8) . . ?
C1 C2 S4 115.7(8) . . ?
S2 C2 S4 118.1(6) . . ?
C15 O5 C14 109.8(11) . . ?
O1 C7 C8 109.6(9) . . ?
O1 C7 H7 109.7 . . ?
C8 C7 H7 109.7 . . ?
O1 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
H7 C7 H7A 108.2 . . ?
C12 O4 C13 113.5(12) . . ?
C10 O3 C11 110.9(11) . . ?
S10 C6 S9 124.3(7) . . ?
S10 C6 S8 122.9(8) . . ?
S9 C6 S8 112.8(6) . . ?
O4 C12 C11 109.6(13) . . ?
O4 C12 H12 109.8 . . ?
C11 C12 H12 109.8 . . ?
O4 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
H12 C12 H12A 108.2 . . ?
C5 C4 S6 124.1(8) . . ?
C5 C4 S8 117.2(7) . . ?
S6 C4 S8 118.6(6) . . ?
C22 C21 C20 118.7(11) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C23 C24 C19 118.2(12) . . ?
C23 C24 H24 120.9 . . ?
C19 C24 H24 120.9 . . ?
O5 C15 C16 107.1(11) . . ?
O5 C15 H15 110.3 . . ?
C16 C15 H15 110.3 . . ?
O5 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
H15 C15 H15A 108.6 . . ?
S5 C3 S4 124.1(7) . . ?
S5 C3 S3 123.6(7) . . ?
S4 C3 S3 112.3(6) . . ?
O2 C8 C7 108.9(9) . . ?
O2 C8 H8 109.9 . . ?
C7 C8 H8 109.9 . . ?
O2 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
H8 C8 H8A 108.3 . . ?
C20 C19 C24 121.4(10) . . ?
C20 C19 N1 119.2(9) . . ?
C24 C19 N1 119.4(10) . . ?
O4 C13 C14 110.2(12) . . ?
O4 C13 H13 109.6 . . ?
C14 C13 H13 109.6 . . ?
O4 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
H13 C13 H13A 108.1 . . ?
O6 C17 C18 108.4(11) . . ?
O6 C17 H17 110.0 . . ?
C18 C17 H17 110.0 . . ?
O6 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
H17 C17 H17A 108.4 . . ?
C23 C22 C21 120.3(12) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
O2 C9 C10 107.2(11) . . ?
O2 C9 H9 110.3 . . ?
C10 C9 H9 110.3 . . ?
O2 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
H9 C9 H9A 108.5 . . ?
O6 C16 C15 107.5(11) . . ?
O6 C16 H16 110.2 . . ?
C15 C16 H16 110.2 . . ?
O6 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
H16 C16 H16A 108.5 . . ?
O5 C14 C13 108.5(12) . . ?
O5 C14 H14 110.0 . . ?
C13 C14 H14 110.0 . . ?
O5 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
H14 C14 H14A 108.4 . . ?
O3 C10 C9 109.0(10) . . ?
O3 C10 H10 109.9 . . ?
C9 C10 H10 109.9 . . ?
O3 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
H10 C10 H10A 108.3 . . ?
O3 C11 C12 109.0(12) . . ?
O3 C11 H11 109.9 . . ?
C12 C11 H11 109.9 . . ?
O3 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
H11 C11 H11A 108.3 . . ?
C22 C23 C24 121.4(13) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?

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
N1 H1A O4 0.91 2.54 2.927(12) 105.9 .
N1 H1 O3 0.91 2.01 2.884(12) 160.7 .
N1 H1A O6 0.91 2.58 2.987(12) 108.1 .
N1 H1 O2 0.91 2.45 2.918(11) 112.4 .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.137
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.200


_database_code_depnum_ccdc_archive 'CCDC 933186'