# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 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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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NST5
_audit_creation_method           SHELXL-97
_chemical_formula_moiety         '(c10 H10 S2 N 1-)2, hg 2+, (c5 h4 N)1'
_chemical_formula_sum            'C25 H24 Hg N3 S4'
_chemical_formula_weight         695.30

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'
N N 0.0061 0.0033 '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'
Hg Hg -2.3894 9.2266 '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                   8.696(1)
_cell_length_b                   10.994(1)
_cell_length_c                   14.457(1)
_cell_angle_alpha                84.01(1)
_cell_angle_beta                 87.05(1)
_cell_angle_gamma                70.49(1)
_cell_volume                     1295.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4860
_cell_measurement_theta_min      3.7948
_cell_measurement_theta_max      28.7615

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             678
_exptl_absorpt_coefficient_mu    6.282
_exptl_absorpt_correction_T_min  0.27839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.4547
_diffrn_standards_number         11
_diffrn_standards_interval_count 50
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12189
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         28.80
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   21.00   58.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -21.1268 -161.0000  240.0000    0.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega   -2.00   51.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -21.1268   75.0000    0.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega  -92.00  -40.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -21.1268  -75.0000  120.0000    0.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega  -42.00   11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -21.1268  -75.0000  120.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987  -75.0000    0.0000    0.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   -4.00   46.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987   45.0000    0.0000    0.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega   44.00   94.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987   45.0000    0.0000    0.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
  8 omega   42.00   85.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987 -130.0000  322.0000    0.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987   75.0000  240.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega   -4.00   40.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987   45.0000  120.0000    0.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 11 omega   -5.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987   75.0000  240.0000    0.0000    0.0000 49
;
_reflns_number_total             5769
_reflns_number_gt                3423
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_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)+(0.0385P)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_number_reflns         5769
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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
Hg Hg 0.24136(3) 0.00972(2) 0.006210(16) 0.05839(11) Uani 1 1 d . . .
S4 S -0.00164(17) 0.03560(13) 0.16047(11) 0.0563(4) Uani 1 1 d . . .
S3 S 0.29100(17) -0.18145(13) 0.10810(10) 0.0551(4) Uani 1 1 d . . .
S2 S 0.21247(18) 0.16820(14) -0.12016(10) 0.0560(4) Uani 1 1 d . . .
S1 S 0.37161(19) 0.22048(15) 0.04093(10) 0.0633(4) Uani 1 1 d . . .
N1 N 0.3025(5) 0.3740(4) -0.1180(3) 0.0488(11) Uani 1 1 d . . .
N2 N 0.1140(5) -0.1936(4) 0.2603(3) 0.0490(11) Uani 1 1 d . . .
C20 C 0.2086(6) -0.3280(5) 0.2756(4) 0.0447(13) Uani 1 1 d . . .
C11 C 0.1271(6) -0.1184(5) 0.1845(4) 0.0482(13) Uani 1 1 d . . .
C16 C 0.3756(7) -0.4966(6) 0.3790(4) 0.0640(16) Uani 1 1 d . . .
H16 H 0.4280 -0.5249 0.4356 0.077 Uiso 1 1 calc R . .
C23 C 0.5286(8) -0.0195(5) -0.4510(4) 0.0587(16) Uani 1 1 d . . .
C1 C 0.3003(6) 0.2650(5) -0.0684(4) 0.0489(14) Uani 1 1 d . . .
C15 C 0.2843(7) -0.3671(5) 0.3610(4) 0.0529(14) Uani 1 1 d . . .
N3 N 0.6912(7) -0.0491(5) -0.4392(5) 0.0877(17) Uani 1 1 d . . .
C7 C 0.1625(10) 0.4720(9) -0.3968(5) 0.090(2) Uani 1 1 d . . .
H7 H 0.1274 0.4933 -0.4579 0.109 Uiso 1 1 calc R . .
C9 C 0.3307(7) 0.3214(5) -0.2801(4) 0.0594(15) Uani 1 1 d . . .
H9 H 0.4116 0.2430 -0.2633 0.071 Uiso 1 1 calc R . .
C19 C 0.2171(7) -0.4161(5) 0.2130(4) 0.0590(15) Uani 1 1 d . . .
H19 H 0.1606 -0.3890 0.1575 0.071 Uiso 1 1 calc R . .
C17 C 0.3909(8) -0.5843(6) 0.3153(5) 0.0752(19) Uani 1 1 d . . .
H17 H 0.4560 -0.6703 0.3279 0.090 Uiso 1 1 calc R . .
C10 C 0.2579(7) 0.4050(5) -0.2142(4) 0.0521(14) Uani 1 1 d . . .
C12 C 0.0000(7) -0.1444(6) 0.3372(4) 0.0686(18) Uani 1 1 d . . .
H12A H -0.0964 -0.1688 0.3322 0.082 Uiso 1 1 calc R . .
H12B H -0.0340 -0.0505 0.3313 0.082 Uiso 1 1 calc R . .
C6 C 0.0958(9) 0.5567(7) -0.3292(6) 0.087(2) Uani 1 1 d . . .
H6 H 0.0172 0.6364 -0.3460 0.104 Uiso 1 1 calc R . .
C14 C 0.2539(7) -0.2675(5) 0.4272(4) 0.0638(16) Uani 1 1 d . . .
H14A H 0.3125 -0.2080 0.4069 0.077 Uiso 1 1 calc R . .
H14B H 0.2919 -0.3083 0.4884 0.077 Uiso 1 1 calc R . .
C22 C 0.6446(16) -0.0846(8) -0.2785(6) 0.111(3) Uani 1 1 d . . .
H22 H 0.6860 -0.1052 -0.2187 0.133 Uiso 1 1 calc R . .
C18 C 0.3091(8) -0.5442(6) 0.2323(5) 0.0677(18) Uani 1 1 d . . .
H18 H 0.3162 -0.6037 0.1896 0.081 Uiso 1 1 calc R . .
C13 C 0.0725(8) -0.1948(6) 0.4313(4) 0.0783(19) Uani 1 1 d . . .
H13A H 0.0176 -0.2520 0.4620 0.094 Uiso 1 1 calc R . .
H13B H 0.0531 -0.1225 0.4686 0.094 Uiso 1 1 calc R . .
C8 C 0.2830(9) 0.3545(8) -0.3710(5) 0.080(2) Uani 1 1 d . . .
H8 H 0.3317 0.2980 -0.4158 0.096 Uiso 1 1 calc R . .
C21 C 0.7470(12) -0.0805(8) -0.3500(8) 0.117(3) Uani 1 1 d . . .
H21 H 0.8573 -0.0991 -0.3391 0.141 Uiso 1 1 calc R . .
C5 C 0.1438(8) 0.5252(6) -0.2367(5) 0.0714(18) Uani 1 1 d . . .
C24 C 0.4244(9) -0.0264(7) -0.3806(6) 0.095(2) Uani 1 1 d . . .
H24 H 0.3145 -0.0092 -0.3919 0.114 Uiso 1 1 calc R . .
C2 C 0.3354(9) 0.4771(6) -0.0732(5) 0.081(2) Uani 1 1 d . . .
H2A H 0.4447 0.4775 -0.0902 0.097 Uiso 1 1 calc R . .
H2B H 0.3300 0.4597 -0.0061 0.097 Uiso 1 1 calc R . .
C25 C 0.4832(13) -0.0600(8) -0.2896(6) 0.110(3) Uani 1 1 d . . .
H23 H 0.4142 -0.0652 -0.2392 0.132 Uiso 1 1 calc R . .
C3 C 0.2156(14) 0.6060(8) -0.1018(8) 0.166(5) Uani 1 1 d . . .
H3A H 0.1670 0.6454 -0.0456 0.200 Uiso 1 1 calc R . .
H3B H 0.2758 0.6593 -0.1326 0.200 Uiso 1 1 calc R . .
C4 C 0.0834(10) 0.6142(7) -0.1623(6) 0.107(3) Uani 1 1 d . . .
H4A H 0.0367 0.7024 -0.1901 0.128 Uiso 1 1 calc R . .
H4B H -0.0016 0.5914 -0.1259 0.128 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
Hg S2 2.3510(15) . ?
Hg S3 2.3636(15) . ?
Hg S4 2.9606(15) . ?
Hg S1 2.9930(15) . ?
S4 C11 1.701(5) . ?
S3 C11 1.752(5) . ?
S2 C1 1.745(5) . ?
S1 C1 1.691(6) . ?
N1 C1 1.337(7) . ?
N1 C10 1.438(7) . ?
N1 C2 1.476(6) . ?
N2 C11 1.325(7) . ?
N2 C20 1.432(6) . ?
N2 C12 1.472(6) . ?
C20 C19 1.376(7) . ?
C20 C15 1.388(8) . ?
C16 C17 1.372(8) . ?
C16 C15 1.383(7) . ?
C16 H16 0.9300 . ?
C23 C24 1.341(9) . ?
C23 N3 1.356(7) . ?
C23 C23 1.497(11) 2_654 ?
C15 C14 1.478(7) . ?
N3 C21 1.370(9) . ?
C7 C6 1.389(10) . ?
C7 C8 1.394(10) . ?
C7 H7 0.9300 . ?
C9 C10 1.373(7) . ?
C9 C8 1.375(8) . ?
C9 H9 0.9300 . ?
C19 C18 1.375(8) . ?
C19 H19 0.9300 . ?
C17 C18 1.381(9) . ?
C17 H17 0.9300 . ?
C10 C5 1.380(8) . ?
C12 C13 1.501(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C6 C5 1.395(9) . ?
C6 H6 0.9300 . ?
C14 C13 1.513(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C22 C21 1.336(12) . ?
C22 C25 1.353(11) . ?
C22 H22 0.9300 . ?
C18 H18 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C8 H8 0.9300 . ?
C21 H21 0.9300 . ?
C5 C4 1.487(9) . ?
C24 C25 1.403(10) . ?
C24 H24 0.9300 . ?
C2 C3 1.484(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C25 H23 0.9300 . ?
C3 C4 1.453(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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
S2 Hg S3 167.50(4) . . ?
S2 Hg S4 122.89(5) . . ?
S3 Hg S4 66.92(4) . . ?
S2 Hg S1 66.23(4) . . ?
S3 Hg S1 122.10(5) . . ?
S4 Hg S1 99.83(4) . . ?
C11 S4 Hg 77.80(19) . . ?
C11 S3 Hg 96.06(19) . . ?
C1 S2 Hg 97.0(2) . . ?
C1 S1 Hg 77.21(19) . . ?
C1 N1 C10 123.4(4) . . ?
C1 N1 C2 120.7(5) . . ?
C10 N1 C2 115.6(5) . . ?
C11 N2 C20 123.9(4) . . ?
C11 N2 C12 122.3(4) . . ?
C20 N2 C12 113.9(4) . . ?
C19 C20 C15 121.1(5) . . ?
C19 C20 N2 122.9(5) . . ?
C15 C20 N2 115.9(4) . . ?
N2 C11 S4 123.5(4) . . ?
N2 C11 S3 117.3(4) . . ?
S4 C11 S3 119.2(3) . . ?
C17 C16 C15 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C24 C23 N3 122.9(6) . . ?
C24 C23 C23 121.3(8) . 2_654 ?
N3 C23 C23 115.7(7) . 2_654 ?
N1 C1 S1 123.6(4) . . ?
N1 C1 S2 116.8(4) . . ?
S1 C1 S2 119.5(3) . . ?
C16 C15 C20 117.7(5) . . ?
C16 C15 C14 125.3(6) . . ?
C20 C15 C14 117.0(5) . . ?
C23 N3 C21 117.3(7) . . ?
C6 C7 C8 118.5(7) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C18 C19 C20 120.0(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C9 C10 C5 122.2(6) . . ?
C9 C10 N1 121.4(5) . . ?
C5 C10 N1 116.3(5) . . ?
N2 C12 C13 113.0(5) . . ?
N2 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C7 C6 C5 121.5(7) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C15 C14 C13 108.5(5) . . ?
C15 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C21 C22 C25 122.6(9) . . ?
C21 C22 H22 118.7 . . ?
C25 C22 H22 118.7 . . ?
C19 C18 C17 119.8(6) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C12 C13 C14 113.2(5) . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C9 C8 C7 120.7(7) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C22 C21 N3 120.8(9) . . ?
C22 C21 H21 119.6 . . ?
N3 C21 H21 119.6 . . ?
C10 C5 C6 117.5(6) . . ?
C10 C5 C4 118.4(7) . . ?
C6 C5 C4 124.1(7) . . ?
C23 C24 C25 119.2(8) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N1 C2 C3 111.1(6) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C22 C25 C24 117.2(8) . . ?
C22 C25 H23 121.4 . . ?
C24 C25 H23 121.4 . . ?
C4 C3 C2 119.1(7) . . ?
C4 C3 H3A 107.5 . . ?
C2 C3 H3A 107.5 . . ?
C4 C3 H3B 107.5 . . ?
C2 C3 H3B 107.5 . . ?
H3A C3 H3B 107.0 . . ?
C3 C4 C5 110.6(7) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.853
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.112
_database_code_depnum_ccdc_archive 'CCDC 740716'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_nts6
_audit_creation_method           SHELXL-97
_chemical_formula_moiety         '(c10 H10 N S2 1-)2, Hg 2+, (c2 H6 o1)0.25'
_chemical_formula_sum            'C20.50 H21.50 Hg N2 O0.25 S4'
_chemical_formula_weight         628.73

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   16.7060(10)
_cell_length_b                   7.3860(10)
_cell_length_c                   19.9140(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.898(4)
_cell_angle_gamma                90.00
_cell_volume                     2439.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4845
_cell_measurement_theta_min      3.9863
_cell_measurement_theta_max      28.610

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1218
_exptl_absorpt_coefficient_mu    6.661
_exptl_absorpt_correction_T_min  0.23178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.4547
_diffrn_standards_number         8
_diffrn_standards_interval_count 50
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12983
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         28.65
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -71.00  -26.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -21.2830  110.0000  172.0000    0.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00    4.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -21.2830   45.0000  120.0000    0.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega   -2.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.6112 -127.0000  314.0000    0.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00    5.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.6112  -75.0000  240.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega  -28.00   15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.6112  110.0000   -7.0000    0.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
  6 omega  -50.00    1.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.6112  -45.0000  120.0000    0.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   74.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.6112 -127.0000  314.0000    0.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 phi    -26.00    2.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
  40.0000   22.6112    0.0000     -        0.0000    0.0000 28
;
_reflns_number_total             5247
_reflns_number_gt                3001
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;

_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)+(0.0975P)²+12.8659P] 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_number_reflns         5247
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.2082
_refine_ls_wR_factor_gt          0.1700
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Hg1 Hg 0.37939(3) 0.59259(8) 0.50632(2) 0.0678(2) Uani 1 1 d . . .
S2 S 0.35301(18) 0.3636(4) 0.42135(14) 0.0535(7) Uani 1 1 d . . .
S4 S 0.38466(19) 0.7624(5) 0.60746(14) 0.0587(8) Uani 1 1 d . . .
S1 S 0.48097(17) 0.6358(4) 0.40813(13) 0.0477(6) Uani 1 1 d . . .
S3 S 0.2787(3) 0.9221(5) 0.49225(17) 0.0797(11) Uani 1 1 d . . .
N2 N 0.4329(5) 0.3942(12) 0.3133(4) 0.045(2) Uani 1 1 d . . .
C15 C 0.3562(6) 0.2496(15) 0.2177(6) 0.048(3) Uani 1 1 d . . .
N1 N 0.3025(6) 1.0698(12) 0.6147(5) 0.051(2) Uani 1 1 d . . .
C10 C 0.3308(6) 1.0748(13) 0.6860(5) 0.041(2) Uani 1 1 d . . .
C5 C 0.2741(7) 1.0985(13) 0.7294(6) 0.046(2) Uani 1 1 d . . .
C20 C 0.3912(6) 0.2360(14) 0.2842(5) 0.040(2) Uani 1 1 d . . .
C19 C 0.3868(7) 0.0754(14) 0.3203(6) 0.050(3) Uani 1 1 d . . .
H19 H 0.4122 0.0661 0.3644 0.060 Uiso 1 1 calc R . .
C1 C 0.3206(7) 0.9366(15) 0.5743(5) 0.049(3) Uani 1 1 d . . .
C8 C 0.4379(8) 1.0741(15) 0.7780(7) 0.058(3) Uani 1 1 d . . .
H8 H 0.4922 1.0654 0.7948 0.070 Uiso 1 1 calc R . .
C16 C 0.3153(8) 0.0984(18) 0.1884(7) 0.063(3) Uani 1 1 d . . .
H16 H 0.2916 0.1040 0.1437 0.076 Uiso 1 1 calc R . .
C9 C 0.4138(8) 1.0629(15) 0.7096(7) 0.059(3) Uani 1 1 d . . .
H9 H 0.4516 1.0476 0.6794 0.071 Uiso 1 1 calc R . .
C11 C 0.4247(6) 0.4590(14) 0.3750(5) 0.040(2) Uani 1 1 d . . .
C14 C 0.3726(9) 0.4191(17) 0.1789(6) 0.067(4) Uani 1 1 d . . .
H14A H 0.3628 0.3972 0.1306 0.080 Uiso 1 1 calc R . .
H14B H 0.3379 0.5170 0.1902 0.080 Uiso 1 1 calc R . .
C17 C 0.3097(7) -0.0522(18) 0.2233(7) 0.062(3) Uani 1 1 d . . .
H17 H 0.2818 -0.1503 0.2027 0.074 Uiso 1 1 calc R . .
C6 C 0.3012(8) 1.1168(14) 0.7983(6) 0.058(3) Uani 1 1 d . . .
H6 H 0.2646 1.1418 0.8287 0.069 Uiso 1 1 calc R . .
C2 C 0.2374(9) 1.1954(18) 0.5979(7) 0.074(4) Uani 1 1 d . . .
H2A H 0.2237 1.2016 0.5492 0.089 Uiso 1 1 calc R . .
H2B H 0.2531 1.3154 0.6144 0.089 Uiso 1 1 calc R . .
C7 C 0.3803(9) 1.0984(16) 0.8208(7) 0.067(4) Uani 1 1 d . . .
H7 H 0.3963 1.1023 0.8671 0.081 Uiso 1 1 calc R . .
C12 C 0.4845(9) 0.491(2) 0.2685(6) 0.067(3) Uani 1 1 d . . .
H12A H 0.4841 0.6192 0.2787 0.081 Uiso 1 1 calc R . .
H12B H 0.5396 0.4482 0.2786 0.081 Uiso 1 1 calc R . .
C4 C 0.1849(8) 1.1161(16) 0.7045(7) 0.061(3) Uani 1 1 d . . .
H4A H 0.1569 1.0119 0.7200 0.073 Uiso 1 1 calc R . .
H4B H 0.1641 1.2230 0.7247 0.073 Uiso 1 1 calc R . .
C13 C 0.4599(10) 0.467(2) 0.1993(7) 0.087(5) Uani 1 1 d . . .
H13A H 0.4928 0.3719 0.1831 0.104 Uiso 1 1 calc R . .
H13B H 0.4715 0.5775 0.1762 0.104 Uiso 1 1 calc R . .
C18 C 0.3450(7) -0.0678(17) 0.2906(7) 0.060(3) Uani 1 1 d . . .
H18 H 0.3400 -0.1744 0.3146 0.073 Uiso 1 1 calc R . .
C3 C 0.1667(10) 1.129(2) 0.6306(8) 0.082(5) Uani 1 1 d . . .
H3A H 0.1217 1.2114 0.6197 0.099 Uiso 1 1 calc R . .
H3B H 0.1506 1.0111 0.6125 0.099 Uiso 1 1 calc R . .
O1ET O 0.549(2) 0.938(5) 0.9856(19) 0.075(10) Uiso 0.25 1 d P . .
C1ET C 0.507(3) 1.242(6) 0.984(2) 0.056(11) Uiso 0.25 1 d P . .
C2ET C 0.569(4) 1.115(7) 0.966(3) 0.073(15) Uiso 0.25 1 d P . .


_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
Hg1 S4 2.365(3) . ?
Hg1 S2 2.396(3) . ?
Hg1 S1 2.757(3) . ?
Hg1 S3 2.953(4) . ?
S2 C11 1.747(11) . ?
S4 C1 1.752(11) . ?
S1 C11 1.695(10) . ?
S3 C1 1.702(11) . ?
N2 C11 1.340(13) . ?
N2 C20 1.446(13) . ?
N2 C12 1.494(15) . ?
C15 C20 1.386(15) . ?
C15 C16 1.401(16) . ?
C15 C14 1.513(16) . ?
N1 C1 1.329(14) . ?
N1 C2 1.437(15) . ?
N1 C10 1.442(14) . ?
C10 C5 1.368(15) . ?
C10 C9 1.413(16) . ?
C5 C6 1.399(17) . ?
C5 C4 1.518(16) . ?
C20 C19 1.393(15) . ?
C19 C18 1.363(16) . ?
C8 C7 1.37(2) . ?
C8 C9 1.374(18) . ?
C16 C17 1.321(18) . ?
C14 C13 1.51(2) . ?
C17 C18 1.403(18) . ?
C6 C7 1.350(19) . ?
C2 C3 1.50(2) . ?
C12 C13 1.400(17) . ?
C4 C3 1.47(2) . ?
O1ET C2ET 1.41(6) . ?
O1ET C1ET 1.77(6) 3_677 ?
C1ET C2ET 1.47(7) . ?
C1ET O1ET 1.77(6) 3_677 ?

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
S4 Hg1 S2 163.88(12) . . ?
S4 Hg1 S1 125.40(11) . . ?
S2 Hg1 S1 69.97(9) . . ?
S4 Hg1 S3 66.82(9) . . ?
S2 Hg1 S3 117.42(10) . . ?
S1 Hg1 S3 103.26(10) . . ?
C11 S2 Hg1 90.5(3) . . ?
C1 S4 Hg1 96.3(4) . . ?
C11 S1 Hg1 80.1(4) . . ?
C1 S3 Hg1 78.3(4) . . ?
C11 N2 C20 124.0(9) . . ?
C11 N2 C12 120.4(9) . . ?
C20 N2 C12 115.6(9) . . ?
C20 C15 C16 118.0(11) . . ?
C20 C15 C14 117.8(9) . . ?
C16 C15 C14 123.8(11) . . ?
C1 N1 C2 123.8(10) . . ?
C1 N1 C10 123.0(9) . . ?
C2 N1 C10 111.3(9) . . ?
C5 C10 C9 121.7(11) . . ?
C5 C10 N1 117.0(10) . . ?
C9 C10 N1 121.3(10) . . ?
C10 C5 C6 117.6(10) . . ?
C10 C5 C4 122.1(11) . . ?
C6 C5 C4 120.2(11) . . ?
C15 C20 C19 120.9(10) . . ?
C15 C20 N2 116.9(9) . . ?
C19 C20 N2 122.2(9) . . ?
C18 C19 C20 119.4(11) . . ?
N1 C1 S3 122.1(9) . . ?
N1 C1 S4 119.2(8) . . ?
S3 C1 S4 118.6(7) . . ?
C7 C8 C9 118.6(12) . . ?
C17 C16 C15 120.9(12) . . ?
C8 C9 C10 119.0(12) . . ?
N2 C11 S1 121.3(8) . . ?
N2 C11 S2 119.5(8) . . ?
S1 C11 S2 119.2(6) . . ?
C13 C14 C15 106.5(11) . . ?
C16 C17 C18 121.6(12) . . ?
C7 C6 C5 120.3(12) . . ?
N1 C2 C3 107.6(11) . . ?
C6 C7 C8 122.6(12) . . ?
C13 C12 N2 113.9(11) . . ?
C3 C4 C5 114.3(12) . . ?
C12 C13 C14 117.1(13) . . ?
C19 C18 C17 119.1(12) . . ?
C4 C3 C2 112.1(12) . . ?
C2ET O1ET C1ET 159(4) . 3_677 ?
C2ET C1ET O1ET 91(3) . 3_677 ?
O1ET C2ET C1ET 109(5) . . ?

_diffrn_measured_fraction_theta_max 0.836
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         2.861
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.189
_database_code_depnum_ccdc_archive 'CCDC 740717'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         
'(c10 N1 S2 1-)3, (Hg1.5 2+), (c2.5 h2.5 n0.5)1'
_chemical_formula_sum            'C32.50 H32.50 Hg1.50 N3.50 S6'
_chemical_formula_weight         965.36

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

_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                   8.899(1)
_cell_length_b                   10.782(1)
_cell_length_c                   18.880(1)
_cell_angle_alpha                74.64(1)
_cell_angle_beta                 77.36(1)
_cell_angle_gamma                87.72(1)
_cell_volume                     1704.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6003
_cell_measurement_theta_min      3.78
_cell_measurement_theta_max      28.86

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    7.154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford diffraction Xcalibur3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.4547
_diffrn_standards_number         12
_diffrn_standards_interval_count 50
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18412
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         28.86
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   52.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -21.0487   45.0000  240.0000    0.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00    4.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -21.0487   45.0000  240.0000    0.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega    6.00   46.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -21.0487 -139.0000  355.0000    0.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -43.00   11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -21.0487  -75.0000  120.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   54.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987  -75.0000  240.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega   41.00   95.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987   75.0000    0.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  7 omega   -8.00   45.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987   75.0000  120.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00   95.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987   45.0000  120.0000    0.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   -1.00   45.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987   45.0000  120.0000    0.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega   -2.00   50.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987  -45.0000  120.0000    0.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   -1.00   44.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987   75.0000    0.0000    0.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
 12 omega  -50.00    2.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       22.2987  -45.0000  120.0000    0.0000    0.0000 52

;
_reflns_number_total             7726
_reflns_number_gt                3608
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0436P)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_number_reflns         7726
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          0.006
_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
Hg2 Hg 0.5000 0.5000 0.0000 0.06433(14) Uani 1 2 d S . .
Hg1 Hg 0.53964(3) 0.54927(3) 0.223078(16) 0.06529(12) Uani 1 1 d . . .
S6 S 0.61234(16) 0.34963(15) 0.13273(10) 0.0536(4) Uani 1 1 d . . .
S1 S 0.22886(19) 0.55297(17) 0.24750(10) 0.0621(5) Uani 1 1 d . . .
S2 S 0.45906(16) 0.69621(14) 0.11530(9) 0.0499(4) Uani 1 1 d . . .
S5 S 0.31611(17) 0.34628(16) 0.08329(9) 0.0578(5) Uani 1 1 d . . .
S4 S 0.6878(2) 0.42306(16) 0.30705(10) 0.0620(5) Uani 1 1 d . . .
S3 S 0.6684(2) 0.69877(17) 0.30525(12) 0.0719(5) Uani 1 1 d . . .
N3 N 0.3744(5) 0.1970(4) 0.2091(3) 0.0507(13) Uani 1 1 d . . .
N2 N 0.1583(5) 0.7112(4) 0.1252(3) 0.0499(13) Uani 1 1 d . . .
C19 C 0.9445(8) 0.3314(6) 0.3949(4) 0.0654(19) Uani 1 1 d . . .
H19 H 0.9771 0.3643 0.3432 0.079 Uiso 1 1 calc R . .
C22 C 0.4722(8) 0.1321(7) 0.2620(5) 0.087(3) Uani 1 1 d . . .
H22A H 0.5789 0.1571 0.2389 0.104 Uiso 1 1 calc R . .
H22B H 0.4445 0.1625 0.3071 0.104 Uiso 1 1 calc R . .
C24 C 0.3702(7) -0.0623(6) 0.2423(4) 0.0650(19) Uani 1 1 d . . .
H24A H 0.3509 -0.1532 0.2663 0.078 Uiso 1 1 calc R . .
H24B H 0.4287 -0.0533 0.1914 0.078 Uiso 1 1 calc R . .
C10 C 0.1829(6) 0.8110(6) 0.0555(3) 0.0465(15) Uani 1 1 d . . .
C21 C 0.4305(6) 0.2891(5) 0.1485(3) 0.0401(14) Uani 1 1 d . . .
C8 C 0.2810(9) 1.0160(7) -0.0189(5) 0.086(3) Uani 1 1 d . . .
H8 H 0.3365 1.0910 -0.0254 0.103 Uiso 1 1 calc R . .
C18 C 0.9989(10) 0.2159(7) 0.4303(5) 0.090(3) Uani 1 1 d . . .
H18 H 1.0658 0.1688 0.4026 0.108 Uiso 1 1 calc R . .
C2 C -0.0023(7) 0.6585(8) 0.1515(4) 0.083(2) Uani 1 1 d . . .
H2A H -0.0074 0.5849 0.1947 0.099 Uiso 1 1 calc R . .
H2B H -0.0705 0.7233 0.1671 0.099 Uiso 1 1 calc R . .
N1 N 0.7858(5) 0.5219(5) 0.4034(3) 0.0558(14) Uani 1 1 d . . .
C30 C 0.2241(6) 0.1344(5) 0.2252(3) 0.0444(15) Uani 1 1 d . . .
C25 C 0.2210(6) 0.0045(5) 0.2402(3) 0.0448(15) Uani 1 1 d . . .
C4 C 0.0135(10) 0.6755(9) 0.0156(6) 0.103(3) Uani 1 1 d . . .
H4A H -0.0688 0.6967 -0.0116 0.124 Uiso 1 1 calc R . .
H4B H 0.0766 0.6117 -0.0041 0.124 Uiso 1 1 calc R . .
C29 C 0.0911(7) 0.2066(6) 0.2299(3) 0.0503(15) Uani 1 1 d . . .
H29 H 0.0957 0.2955 0.2215 0.060 Uiso 1 1 calc R . .
C16 C 0.8554(11) 0.2359(10) 0.5480(5) 0.095(3) Uani 1 1 d . . .
H16 H 0.8261 0.2027 0.5999 0.114 Uiso 1 1 calc R . .
C7 C 0.2155(10) 1.0002(9) -0.0748(5) 0.090(3) Uani 1 1 d . . .
H7 H 0.2288 1.0634 -0.1201 0.108 Uiso 1 1 calc R . .
C15 C 0.7985(9) 0.3506(9) 0.5143(5) 0.078(2) Uani 1 1 d . . .
C20 C 0.8428(7) 0.3979(7) 0.4356(4) 0.0545(17) Uani 1 1 d . . .
C26 C 0.0791(7) -0.0588(6) 0.2588(3) 0.0540(17) Uani 1 1 d . . .
H26 H 0.0744 -0.1480 0.2698 0.065 Uiso 1 1 calc R . .
C9 C 0.2644(7) 0.9188(6) 0.0486(4) 0.0633(19) Uani 1 1 d . . .
H9 H 0.3079 0.9279 0.0875 0.076 Uiso 1 1 calc R . .
C12 C 0.7917(10) 0.6167(8) 0.4466(6) 0.104(3) Uani 1 1 d . . .
H12A H 0.8981 0.6418 0.4408 0.125 Uiso 1 1 calc R . .
H12B H 0.7369 0.6929 0.4265 0.125 Uiso 1 1 calc R . .
C23 C 0.4592(9) -0.0080(7) 0.2837(5) 0.092(3) Uani 1 1 d . . .
H23B H 0.4119 -0.0362 0.3369 0.111 Uiso 1 1 calc R . .
H23A H 0.5620 -0.0426 0.2768 0.111 Uiso 1 1 calc R . .
C6 C 0.1308(10) 0.8923(9) -0.0643(4) 0.084(2) Uani 1 1 d . . .
H6 H 0.0846 0.8841 -0.1026 0.101 Uiso 1 1 calc R . .
C27 C -0.0527(8) 0.0095(7) 0.2611(4) 0.0626(19) Uani 1 1 d . . .
H27 H -0.1470 -0.0332 0.2720 0.075 Uiso 1 1 calc R . .
C28 C -0.0478(7) 0.1417(8) 0.2474(4) 0.068(2) Uani 1 1 d . . .
H28 H -0.1390 0.1872 0.2499 0.082 Uiso 1 1 calc R . .
C1 C 0.2664(6) 0.6585(5) 0.1608(3) 0.0477(15) Uani 1 1 d . . .
C5 C 0.1112(7) 0.7953(7) 0.0006(4) 0.0622(19) Uani 1 1 d . . .
C3 C -0.0528(11) 0.6203(12) 0.0934(7) 0.140(5) Uani 1 1 d . . .
H3A H -0.1627 0.6351 0.1004 0.168 Uiso 1 1 calc R . .
H3B H -0.0398 0.5280 0.1028 0.168 Uiso 1 1 calc R . .
C14 C 0.7052(13) 0.4355(16) 0.5575(7) 0.153(5) Uani 1 1 d . . .
H14B H 0.5973 0.4133 0.5648 0.183 Uiso 1 1 calc R . .
H14A H 0.7298 0.4159 0.6068 0.183 Uiso 1 1 calc R . .
C11 C 0.7234(6) 0.5484(6) 0.3436(4) 0.0528(16) Uani 1 1 d . . .
C17 C 0.9534(13) 0.1709(9) 0.5069(6) 0.109(3) Uani 1 1 d . . .
H17 H 0.9913 0.0932 0.5309 0.130 Uiso 1 1 calc R . .
C13 C 0.7236(18) 0.5656(16) 0.5264(9) 0.182(7) Uani 1 1 d . . .
H13B H 0.7857 0.5979 0.5542 0.218 Uiso 1 1 calc R . .
H13A H 0.6227 0.6031 0.5360 0.218 Uiso 1 1 calc R . .
N4 N 0.6138(12) 0.9311(12) 0.4684(7) 0.161(4) Uiso 0.50 1 d P A 1
C32 C 0.6138(12) 0.9311(12) 0.4684(7) 0.161(4) Uiso 0.50 1 d P A 2
C31 C 0.4841(13) 0.8710(10) 0.5229(7) 0.131(4) Uiso 1 1 d . . .
C33 C 0.6210(11) 1.0609(11) 0.4474(6) 0.118(3) Uiso 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
Hg2 S5 2.3678(15) . ?
Hg2 S5 2.3678(15) 2_665 ?
Hg2 S6 2.9534(18) 2_665 ?
Hg2 S6 2.9535(18) . ?
Hg1 S4 2.3945(17) . ?
Hg1 S2 2.4505(16) . ?
Hg1 S1 2.7029(17) . ?
Hg1 S3 2.9269(19) . ?
S6 C21 1.704(5) . ?
S1 C1 1.700(6) . ?
S2 C1 1.752(6) . ?
S5 C21 1.741(5) . ?
S4 C11 1.740(6) . ?
S3 C11 1.692(6) . ?
N3 C21 1.315(7) . ?
N3 C30 1.456(6) . ?
N3 C22 1.487(7) . ?
N2 C1 1.318(7) . ?
N2 C10 1.442(7) . ?
N2 C2 1.488(7) . ?
C19 C20 1.364(9) . ?
C19 C18 1.373(9) . ?
C19 H19 0.9300 . ?
C22 C23 1.459(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 C23 1.461(9) . ?
C24 C25 1.487(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C10 C9 1.356(8) . ?
C10 C5 1.378(8) . ?
C8 C7 1.362(11) . ?
C8 C9 1.403(10) . ?
C8 H8 0.9300 . ?
C18 C17 1.371(12) . ?
C18 H18 0.9300 . ?
C2 C3 1.429(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N1 C11 1.325(8) . ?
N1 C20 1.437(8) . ?
N1 C12 1.475(8) . ?
C30 C25 1.354(7) . ?
C30 C29 1.390(8) . ?
C25 C26 1.389(7) . ?
C4 C3 1.430(11) . ?
C4 C5 1.514(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C29 C28 1.376(8) . ?
C29 H29 0.9300 . ?
C16 C17 1.342(12) . ?
C16 C15 1.366(11) . ?
C16 H16 0.9300 . ?
C7 C6 1.358(11) . ?
C7 H7 0.9300 . ?
C15 C20 1.407(10) . ?
C15 C14 1.494(14) . ?
C26 C27 1.359(9) . ?
C26 H26 0.9300 . ?
C9 H9 0.9300 . ?
C12 C13 1.458(15) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23A 0.9700 . ?
C6 C5 1.367(10) . ?
C6 H6 0.9300 . ?
C27 C28 1.380(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C14 C13 1.370(16) . ?
C14 H14B 0.9700 . ?
C14 H14A 0.9700 . ?
C17 H17 0.9300 . ?
C13 H13B 0.9700 . ?
C13 H13A 0.9700 . ?
N4 C33 1.350(12) . ?
N4 C31 1.413(13) . ?
C31 C33 1.289(12) 2_676 ?
C33 C31 1.289(12) 2_676 ?

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
S5 Hg2 S5 180.0 . 2_665 ?
S5 Hg2 S6 112.73(5) . 2_665 ?
S5 Hg2 S6 67.27(5) 2_665 2_665 ?
S5 Hg2 S6 67.27(5) . . ?
S5 Hg2 S6 112.73(5) 2_665 . ?
S6 Hg2 S6 180.0 2_665 . ?
S4 Hg1 S2 164.08(6) . . ?
S4 Hg1 S1 125.89(6) . . ?
S2 Hg1 S1 70.02(5) . . ?
S4 Hg1 S3 66.79(5) . . ?
S2 Hg1 S3 109.29(5) . . ?
S1 Hg1 S3 113.65(6) . . ?
C21 S6 Hg2 77.2(2) . . ?
C1 S1 Hg1 82.4(2) . . ?
C1 S2 Hg1 89.3(2) . . ?
C21 S5 Hg2 95.27(18) . . ?
C11 S4 Hg1 94.9(2) . . ?
C11 S3 Hg1 78.6(2) . . ?
C21 N3 C30 125.1(5) . . ?
C21 N3 C22 121.3(5) . . ?
C30 N3 C22 112.9(5) . . ?
C1 N2 C10 125.5(5) . . ?
C1 N2 C2 120.3(5) . . ?
C10 N2 C2 113.9(5) . . ?
C20 C19 C18 120.1(7) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C23 C22 N3 114.3(5) . . ?
C23 C22 H22A 108.7 . . ?
N3 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
N3 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C23 C24 C25 110.5(5) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C9 C10 C5 123.0(6) . . ?
C9 C10 N2 119.5(6) . . ?
C5 C10 N2 117.3(5) . . ?
N3 C21 S6 121.2(4) . . ?
N3 C21 S5 118.5(4) . . ?
S6 C21 S5 120.3(3) . . ?
C7 C8 C9 119.7(7) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C17 C18 C19 119.1(9) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C3 C2 N2 111.3(6) . . ?
C3 C2 H2A 109.4 . . ?
N2 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
N2 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C11 N1 C20 124.1(5) . . ?
C11 N1 C12 122.0(6) . . ?
C20 N1 C12 113.8(6) . . ?
C25 C30 C29 122.7(5) . . ?
C25 C30 N3 117.0(5) . . ?
C29 C30 N3 120.2(5) . . ?
C30 C25 C26 118.5(6) . . ?
C30 C25 C24 117.3(5) . . ?
C26 C25 C24 123.9(5) . . ?
C3 C4 C5 114.1(7) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C28 C29 C30 117.6(6) . . ?
C28 C29 H29 121.2 . . ?
C30 C29 H29 121.2 . . ?
C17 C16 C15 120.4(9) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C6 C7 C8 120.1(8) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C16 C15 C20 118.8(9) . . ?
C16 C15 C14 123.0(10) . . ?
C20 C15 C14 117.9(9) . . ?
C19 C20 C15 119.9(7) . . ?
C19 C20 N1 123.5(6) . . ?
C15 C20 N1 116.4(7) . . ?
C27 C26 C25 120.1(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C10 C9 C8 118.0(7) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C13 C12 N1 112.0(8) . . ?
C13 C12 H12A 109.2 . . ?
N1 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
N1 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C22 C23 C24 115.1(6) . . ?
C22 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
H23B C23 H23A 107.5 . . ?
C7 C6 C5 122.1(8) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C26 C27 C28 120.6(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
N2 C1 S1 123.5(4) . . ?
N2 C1 S2 118.2(4) . . ?
S1 C1 S2 118.3(4) . . ?
C6 C5 C10 117.0(7) . . ?
C6 C5 C4 123.8(8) . . ?
C10 C5 C4 119.2(7) . . ?
C2 C3 C4 121.5(7) . . ?
C2 C3 H3A 106.9 . . ?
C4 C3 H3A 106.9 . . ?
C2 C3 H3B 106.9 . . ?
C4 C3 H3B 106.9 . . ?
H3A C3 H3B 106.7 . . ?
C13 C14 C15 116.9(12) . . ?
C13 C14 H14B 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C13 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
H14B C14 H14A 107.3 . . ?
N1 C11 S3 121.8(5) . . ?
N1 C11 S4 118.8(5) . . ?
S3 C11 S4 119.3(4) . . ?
C16 C17 C18 121.7(9) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C14 C13 C12 120.5(11) . . ?
C14 C13 H13B 107.2 . . ?
C12 C13 H13B 107.2 . . ?
C14 C13 H13A 107.2 . . ?
C12 C13 H13A 107.2 . . ?
H13B C13 H13A 106.8 . . ?
C33 N4 C31 117.9(10) . . ?
C33 C31 N4 120.4(10) 2_676 . ?
C31 C33 N4 121.7(10) 2_676 . ?

_diffrn_measured_fraction_theta_max 0.864
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.402
_refine_diff_density_min         -1.537
_refine_diff_density_rms         0.127
_database_code_depnum_ccdc_archive 'CCDC 740714'
