# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C
# 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 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 913235'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H18 N2 O S2'
_chemical_formula_weight         486.58
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'
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   C2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   26.3406(14)
_cell_length_b                   9.3058(5)
_cell_length_c                   19.5502(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.696(3)
_cell_angle_gamma                90.00
_cell_volume                     4613.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    47237
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48
_exptl_crystal_description       Plate
_exptl_crystal_colour            'Pale Orange'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9405
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_process_details   
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28906
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.03
_reflns_number_total             4070
_reflns_number_gt                2554
_reflns_threshold_expression     >2\s(I)
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'
_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^ > 2\s(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.
One of the phenyl rings and one of the benzothiazole groups shows
rotational disorder. These were modelled as split orientations using
thermal parameter and geometrical restraints/constraints. The occupancies
were refined.
;
_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^)+(0.0510P)^2^+65.4428P] 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         4070
_refine_ls_number_parameters     213
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1960
_refine_ls_R_factor_gt           0.1334
_refine_ls_wR_factor_ref         0.2863
_refine_ls_wR_factor_gt          0.2508
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.077
_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
C12A C -0.1677(3) 0.8873(13) -0.0196(6) 0.0626(6) Uani 0.495(4) 1 d PD A 1
S2A S -0.22589(15) 0.8245(5) -0.0787(2) 0.0626(6) Uani 0.495(4) 1 d PD A 1
C13A C -0.2596(2) 0.9467(7) -0.0400(4) 0.0626(6) Uani 0.495(4) 1 d PGD A 1
C14A C -0.3131(2) 0.9786(9) -0.0566(4) 0.0626(6) Uani 0.495(4) 1 d PG A 1
H14A H -0.3375 0.9233 -0.0913 0.075 Uiso 0.495(4) 1 calc PR A 1
C15A C -0.3308(2) 1.0912(10) -0.0225(5) 0.0626(6) Uani 0.495(4) 1 d PG A 1
H15A H -0.3674 1.1130 -0.0338 0.075 Uiso 0.495(4) 1 calc PR A 1
C16A C -0.2951(3) 1.1721(9) 0.0283(4) 0.0626(6) Uani 0.495(4) 1 d PG A 1
H16A H -0.3072 1.2491 0.0516 0.075 Uiso 0.495(4) 1 calc PR A 1
C18A C -0.2415(3) 1.1402(8) 0.0449(4) 0.0626(6) Uani 0.495(4) 1 d PG A 1
H18A H -0.2171 1.1955 0.0796 0.075 Uiso 0.495(4) 1 calc PR A 1
C19A C -0.2238(2) 1.0276(8) 0.0107(4) 0.0626(6) Uani 0.495(4) 1 d PGD A 1
N2A N -0.1706(3) 0.9954(11) 0.0243(5) 0.0626(6) Uani 0.495(4) 1 d PD A 1
C12B C -0.1697(3) 0.8828(14) -0.0253(6) 0.0626(6) Uani 0.505(4) 1 d PD A 2
S2B S -0.22568(16) 0.8493(5) -0.0971(2) 0.0626(6) Uani 0.505(4) 1 d PD A 2
C13B C -0.2630(2) 0.9246(8) -0.0477(3) 0.0626(6) Uani 0.505(4) 1 d PGD A 2
C14B C -0.3173(2) 0.9439(9) -0.0655(4) 0.0626(6) Uani 0.505(4) 1 d PG A 2
H14B H -0.3388 0.9056 -0.1087 0.075 Uiso 0.505(4) 1 calc PR A 2
C15B C -0.3402(2) 1.0193(10) -0.0201(4) 0.0626(6) Uani 0.505(4) 1 d PG A 2
H15B H -0.3773 1.0326 -0.0322 0.075 Uiso 0.505(4) 1 calc PR A 2
C16B C -0.3087(3) 1.0754(10) 0.0431(4) 0.0626(6) Uani 0.505(4) 1 d PG A 2
H16B H -0.3243 1.1269 0.0742 0.075 Uiso 0.505(4) 1 calc PR A 2
C18B C -0.2543(3) 1.0561(10) 0.0609(3) 0.0626(6) Uani 0.505(4) 1 d PG A 2
H18B H -0.2328 1.0944 0.1041 0.075 Uiso 0.505(4) 1 calc PR A 2
C19B C -0.2315(2) 0.9807(9) 0.0155(3) 0.0626(6) Uani 0.505(4) 1 d PGD A 2
N2B N -0.1775(3) 0.9541(12) 0.0281(5) 0.0626(6) Uani 0.505(4) 1 d PD A 2
S1 S 0.07816(6) 0.7998(2) 0.05792(9) 0.0608(5) Uani 1 1 d . . .
O1 O -0.07625(14) 0.8564(4) 0.0323(2) 0.0452(10) Uani 1 1 d . . .
N1 N 0.01573(19) 0.8388(5) 0.1386(3) 0.0476(13) Uani 1 1 d . . .
C1 C 0.06641(11) 0.8375(3) 0.18339(13) 0.0490(17) Uani 1 1 d G . .
C2 C 0.07986(12) 0.8542(3) 0.25676(13) 0.065(2) Uani 1 1 d G . .
H2 H 0.0531 0.8676 0.2803 0.077 Uiso 1 1 calc R . .
C3 C 0.13252(13) 0.8513(4) 0.29563(13) 0.082(3) Uani 1 1 d G . .
H3 H 0.1417 0.8627 0.3458 0.099 Uiso 1 1 calc R . .
C4 C 0.17174(11) 0.8316(5) 0.26114(14) 0.107(3) Uani 1 1 d G . .
H4 H 0.2077 0.8296 0.2877 0.128 Uiso 1 1 calc R . .
C5 C 0.15829(10) 0.8149(4) 0.18777(14) 0.103(3) Uani 1 1 d G . .
H5 H 0.1851 0.8015 0.1642 0.124 Uiso 1 1 calc R . .
C6 C 0.10563(10) 0.8178(3) 0.14890(13) 0.065(2) Uani 1 1 d G . .
C7 C 0.0161(2) 0.8192(6) 0.0734(3) 0.0428(15) Uani 1 1 d . . .
C8 C -0.0315(2) 0.8102(6) 0.0151(3) 0.0420(15) Uani 1 1 d . . .
C9 C -0.0435(2) 0.7580(6) -0.0519(3) 0.0403(15) Uani 1 1 d . B .
C10 C -0.0993(2) 0.7689(6) -0.0790(3) 0.0449(16) Uani 1 1 d D . .
C11 C -0.11717(19) 0.8310(6) -0.0267(3) 0.0434(15) Uani 1 1 d D A .
C20 C -0.0078(2) 0.7021(6) -0.0920(3) 0.0432(15) Uani 1 1 d . . .
C21 C 0.0221(3) 0.7951(7) -0.1214(3) 0.0603(18) Uani 1 1 d . B .
H21 H 0.0205 0.8952 -0.1127 0.072 Uiso 1 1 calc R . .
C22 C 0.05359(15) 0.7483(5) -0.16216(13) 0.070(2) Uani 1 1 d G . .
H22 H 0.0732 0.8147 -0.1817 0.084 Uiso 1 1 calc R B .
C23 C 0.05632(15) 0.6017(5) -0.17435(14) 0.063(2) Uani 1 1 d G B .
H23 H 0.0780 0.5670 -0.2024 0.076 Uiso 1 1 calc R . .
C24 C 0.02726(17) 0.5059(4) -0.14550(15) 0.090(3) Uani 1 1 d G . .
H24 H 0.0291 0.4057 -0.1538 0.108 Uiso 1 1 calc R B .
C25 C -0.00452(15) 0.5567(4) -0.10445(15) 0.090(3) Uani 1 1 d G B .
H25 H -0.0242 0.4907 -0.0847 0.108 Uiso 1 1 calc R . .
C26A C -0.1305(3) 0.7304(9) -0.1521(3) 0.0580(11) Uani 0.468(5) 1 d PGD B 3
C27A C -0.1402(3) 0.5871(8) -0.1712(4) 0.0580(11) Uani 0.468(5) 1 d PG B 3
H27A H -0.1257 0.5133 -0.1381 0.070 Uiso 0.468(5) 1 calc PR B 3
C28A C -0.1710(4) 0.5518(8) -0.2388(4) 0.0580(11) Uani 0.468(5) 1 d PG B 3
H28A H -0.1776 0.4538 -0.2519 0.070 Uiso 0.468(5) 1 calc PR B 3
C29A C -0.1922(3) 0.6597(10) -0.2872(3) 0.0580(11) Uani 0.468(5) 1 d PG B 3
H29A H -0.2133 0.6356 -0.3334 0.070 Uiso 0.468(5) 1 calc PR B 3
C30A C -0.1826(3) 0.8031(9) -0.2681(4) 0.0580(11) Uani 0.468(5) 1 d PG B 3
H30A H -0.1970 0.8769 -0.3012 0.070 Uiso 0.468(5) 1 calc PR B 3
C31A C -0.1517(3) 0.8384(8) -0.2006(4) 0.0580(11) Uani 0.468(5) 1 d PG B 3
H31A H -0.1451 0.9364 -0.1875 0.070 Uiso 0.468(5) 1 calc PR B 3
C26B C -0.1325(2) 0.7186(8) -0.1481(3) 0.0580(11) Uani 0.532(5) 1 d PGD B 4
C27B C -0.1663(3) 0.6023(8) -0.1521(3) 0.0580(11) Uani 0.532(5) 1 d PG B 4
H27B H -0.1676 0.5528 -0.1101 0.070 Uiso 0.532(5) 1 calc PR B 4
C28B C -0.1983(3) 0.5584(8) -0.2176(4) 0.0580(11) Uani 0.532(5) 1 d PG B 4
H28B H -0.2213 0.4789 -0.2204 0.070 Uiso 0.532(5) 1 calc PR B 4
C29B C -0.1964(3) 0.6308(9) -0.2791(3) 0.0580(11) Uani 0.532(5) 1 d PG B 4
H29B H -0.2183 0.6008 -0.3239 0.070 Uiso 0.532(5) 1 calc PR B 4
C30B C -0.1626(3) 0.7471(9) -0.2751(3) 0.0580(11) Uani 0.532(5) 1 d PG B 4
H30B H -0.1614 0.7966 -0.3171 0.070 Uiso 0.532(5) 1 calc PR B 4
C31B C -0.1307(3) 0.7910(8) -0.2096(4) 0.0580(11) Uani 0.532(5) 1 d PG B 4
H31B H -0.1076 0.8705 -0.2069 0.070 Uiso 0.532(5) 1 calc PR B 4
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
C12A 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
S2A 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
C13A 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
C14A 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
C15A 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
C16A 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
C18A 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
C19A 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
N2A 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
C12B 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
S2B 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
C13B 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
C14B 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
C15B 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
C16B 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
C18B 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
C19B 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
N2B 0.0467(8) 0.0903(15) 0.0516(11) 0.0153(10) 0.0145(8) 0.0083(9)
S1 0.0375(8) 0.0820(12) 0.0560(9) -0.0242(9) 0.0011(7) 0.0155(8)
O1 0.043(2) 0.045(2) 0.045(2) 0.0029(18) 0.0081(17) 0.0067(19)
N1 0.049(3) 0.042(3) 0.048(3) 0.000(2) 0.005(2) 0.004(2)
C1 0.042(3) 0.043(4) 0.053(4) -0.006(3) -0.001(3) 0.001(3)
C2 0.070(4) 0.061(4) 0.053(4) -0.003(3) 0.001(3) 0.004(4)
C3 0.076(5) 0.094(6) 0.063(5) -0.012(4) -0.006(4) 0.011(5)
C4 0.064(5) 0.150(9) 0.081(6) -0.038(6) -0.023(4) 0.030(5)
C5 0.056(4) 0.152(9) 0.084(6) -0.034(6) -0.014(4) 0.032(5)
C6 0.045(3) 0.079(5) 0.060(4) -0.027(4) -0.005(3) 0.013(3)
C7 0.044(3) 0.029(3) 0.050(3) -0.009(3) 0.004(3) 0.011(2)
C8 0.033(3) 0.036(3) 0.056(3) 0.000(3) 0.011(3) 0.007(2)
C9 0.035(3) 0.036(3) 0.044(3) -0.003(3) 0.000(2) -0.001(2)
C10 0.041(3) 0.039(3) 0.051(3) 0.006(3) 0.007(3) 0.001(3)
C11 0.030(3) 0.047(4) 0.048(3) 0.006(3) 0.002(2) 0.001(3)
C20 0.028(3) 0.046(3) 0.048(3) -0.011(3) -0.001(2) 0.003(3)
C21 0.089(4) 0.042(4) 0.061(4) 0.008(3) 0.038(3) 0.021(3)
C22 0.096(5) 0.059(4) 0.067(4) 0.020(3) 0.041(4) 0.017(4)
C23 0.046(4) 0.085(5) 0.053(4) -0.023(4) 0.002(3) 0.012(4)
C24 0.067(4) 0.052(4) 0.170(8) -0.049(5) 0.061(5) -0.020(4)
C25 0.072(4) 0.050(4) 0.171(8) -0.033(5) 0.072(5) -0.015(4)
C26A 0.050(2) 0.062(2) 0.057(2) -0.0059(17) 0.0061(16) -0.0024(17)
C27A 0.050(2) 0.062(2) 0.057(2) -0.0059(17) 0.0061(16) -0.0024(17)
C28A 0.050(2) 0.062(2) 0.057(2) -0.0059(17) 0.0061(16) -0.0024(17)
C29A 0.050(2) 0.062(2) 0.057(2) -0.0059(17) 0.0061(16) -0.0024(17)
C30A 0.050(2) 0.062(2) 0.057(2) -0.0059(17) 0.0061(16) -0.0024(17)
C31A 0.050(2) 0.062(2) 0.057(2) -0.0059(17) 0.0061(16) -0.0024(17)
C26B 0.050(2) 0.062(2) 0.057(2) -0.0059(17) 0.0061(16) -0.0024(17)
C27B 0.050(2) 0.062(2) 0.057(2) -0.0059(17) 0.0061(16) -0.0024(17)
C28B 0.050(2) 0.062(2) 0.057(2) -0.0059(17) 0.0061(16) -0.0024(17)
C29B 0.050(2) 0.062(2) 0.057(2) -0.0059(17) 0.0061(16) -0.0024(17)
C30B 0.050(2) 0.062(2) 0.057(2) -0.0059(17) 0.0061(16) -0.0024(17)
C31B 0.050(2) 0.062(2) 0.057(2) -0.0059(17) 0.0061(16) -0.0024(17)
_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C12A N2A 1.338(12) . ?
C12A C11 1.470(9) . ?
C12A S2A 1.752(10) . ?
S2A C13A 1.737(7) . ?
C13A C14A 1.3900 . ?
C13A C19A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C16A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C19A N2A 1.387(9) . ?
C12B N2B 1.298(12) . ?
C12B C11 1.472(9) . ?
C12B S2B 1.767(10) . ?
S2B C13B 1.703(7) . ?
C13B C14B 1.3900 . ?
C13B C19B 1.3900 . ?
C14B C15B 1.3900 . ?
C15B C16B 1.3900 . ?
C16B C18B 1.3900 . ?
C18B C19B 1.3900 . ?
C19B N2B 1.399(9) . ?
S1 C6 1.737(3) . ?
S1 C7 1.751(6) . ?
O1 C11 1.369(6) . ?
O1 C8 1.379(7) . ?
N1 C7 1.291(7) . ?
N1 C1 1.384(5) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 C8 1.450(7) . ?
C8 C9 1.351(8) . ?
C9 C10 1.425(7) . ?
C9 C20 1.473(8) . ?
C10 C11 1.364(8) . ?
C10 C26B 1.474(7) . ?
C10 C26A 1.488(7) . ?
C20 C25 1.382(7) . ?
C20 C21 1.393(9) . ?
C21 C22 1.368(7) . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A C28A 1.3900 . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C30A C31A 1.3900 . ?
C26B C27B 1.3900 . ?
C26B C31B 1.3900 . ?
C27B C28B 1.3900 . ?
C28B C29B 1.3900 . ?
C29B C30B 1.3900 . ?
C30B C31B 1.3900 . ?
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
N2A C12A C11 122.6(8) . . ?
N2A C12A S2A 118.8(6) . . ?
C11 C12A S2A 118.2(7) . . ?
C13A S2A C12A 87.3(4) . . ?
C14A C13A C19A 120.0 . . ?
C14A C13A S2A 130.0(4) . . ?
C19A C13A S2A 109.7(4) . . ?
C15A C14A C13A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C18A C16A C15A 120.0 . . ?
C16A C18A C19A 120.0 . . ?
N2A C19A C18A 121.7(6) . . ?
N2A C19A C13A 118.3(6) . . ?
C18A C19A C13A 120.0 . . ?
C12A N2A C19A 105.7(7) . . ?
N2B C12B C11 122.4(8) . . ?
N2B C12B S2B 116.7(6) . . ?
C11 C12B S2B 121.0(7) . . ?
C13B S2B C12B 87.9(4) . . ?
C14B C13B C19B 120.0 . . ?
C14B C13B S2B 128.6(3) . . ?
C19B C13B S2B 111.2(4) . . ?
C13B C14B C15B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C18B C16B C15B 120.0 . . ?
C16B C18B C19B 120.0 . . ?
C18B C19B C13B 120.0 . . ?
C18B C19B N2B 124.9(5) . . ?
C13B C19B N2B 115.1(5) . . ?
C12B N2B C19B 108.8(7) . . ?
C6 S1 C7 87.9(2) . . ?
C11 O1 C8 105.7(4) . . ?
C7 N1 C1 111.1(5) . . ?
N1 C1 C2 125.8(2) . . ?
N1 C1 C6 114.2(2) . . ?
C2 C1 C6 120.0 . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 S1 129.45(10) . . ?
C1 C6 S1 110.55(10) . . ?
N1 C7 C8 123.3(5) . . ?
N1 C7 S1 116.2(4) . . ?
C8 C7 S1 120.5(4) . . ?
C9 C8 O1 111.0(4) . . ?
C9 C8 C7 135.0(5) . . ?
O1 C8 C7 113.8(5) . . ?
C8 C9 C10 106.3(5) . . ?
C8 C9 C20 128.9(5) . . ?
C10 C9 C20 124.8(5) . . ?
C11 C10 C9 106.4(5) . . ?
C11 C10 C26B 125.6(5) . . ?
C9 C10 C26B 128.0(6) . . ?
C11 C10 C26A 127.5(5) . . ?
C9 C10 C26A 125.9(6) . . ?
C26B C10 C26A 5.9(5) . . ?
C10 C11 O1 110.6(4) . . ?
C10 C11 C12A 136.5(6) . . ?
O1 C11 C12A 112.7(6) . . ?
C10 C11 C12B 132.0(6) . . ?
O1 C11 C12B 117.2(6) . . ?
C12A C11 C12B 4.6(7) . . ?
C25 C20 C21 117.8(5) . . ?
C25 C20 C9 121.2(5) . . ?
C21 C20 C9 120.9(5) . . ?
C22 C21 C20 122.8(6) . . ?
C21 C22 C23 118.7(3) . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C20 C25 C24 120.7(3) . . ?
C27A C26A C31A 120.0 . . ?
C27A C26A C10 120.2(5) . . ?
C31A C26A C10 119.8(5) . . ?
C28A C27A C26A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C27B C26B C31B 120.0 . . ?
C27B C26B C10 120.7(5) . . ?
C31B C26B C10 119.2(5) . . ?
C26B C27B C28B 120.0 . . ?
C29B C28B C27B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C30B C31B C26B 120.0 . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.084
_iucr_refine_instruction_details 
;
TITL 2010acc1188 in C2/c
CELL 0.71073 26.3406 9.3058 19.5502 90.000 105.696 90.000
ZERR 8.00 0.0014 0.0005 0.0009 0.000 0.003 0.000
LATT 7
SYMM - X, Y, 1/2 - Z
SFAC C H N S O
UNIT 240 144 16 16 8
MERG 2
SHEL 7 0.84
EADP C26A C26B C27A C27B C28A C28B C29A C29B C30A C30B C31A C31B
DFIX 1.5 C10 C26A C10 C26B C11 C12A C11 C12B
EADP C12A C12B S2A S2B C13A C13B C14A C14B C15A C15B C16A C16B =
C18A C18B C19A C19B N2A N2B
DFIX 1.3 C12A N2A
DFIX 1.75 C12A S2A
DFIX 1.38 N2A C19A
DFIX 1.74 S2A C13A
FLAT C12A N2A C19A C13A S2A
DFIX 1.3 C12B N2B
DFIX 1.75 C12B S2B
DFIX 1.38 N2B C19B
DFIX 1.74 S2B C13B
FLAT C12B N2B C19B C13B S2B
DFIX 2.2 C12A C19A
DFIX 2.42 C12A C13A
DFIX 2.6 S2A N2A
DFIX 2.32 C13A N2A
DFIX 2.57 C19A S2A
DFIX 2.2 C12B C19B
DFIX 2.42 C12B C13B
DFIX 2.6 S2B N2B
DFIX 2.32 C13B N2B
DFIX 2.57 C19B S2B
FMAP 2
PLAN 20
SIZE 0.04 0.20 0.24
ACTA 55.00
BOND
L.S. 14
DAMP 500.00 15.00
TEMP -153.00
WGHT 0.051000 65.442802
FVAR 0.23364 0.49525 0.46770
PART 1
C12A 1 -0.167673 0.887264 -0.019615 21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
S2A 4 -0.225894 0.824515 -0.078726 21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
AFIX 66
C13A 1 -0.259576 0.946711 -0.039994 21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
C14A 1 -0.313084 0.978553 -0.056597 21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
AFIX 43
H14A 2 -0.337531 0.923297 -0.091276 21.00000 -1.20000
AFIX 65
C15A 1 -0.330822 1.091240 -0.022461 21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
AFIX 43
H15A 2 -0.367392 1.113002 -0.033808 21.00000 -1.20000
AFIX 65
C16A 1 -0.295052 1.172089 0.028280 21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
AFIX 43
H16A 2 -0.307175 1.249106 0.051611 21.00000 -1.20000
AFIX 65
C18A 1 -0.241545 1.140248 0.044884 21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
AFIX 43
H18A 2 -0.217098 1.195504 0.079563 21.00000 -1.20000
AFIX 65
C19A 1 -0.223806 1.027561 0.010748 21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
AFIX 0
N2A 3 -0.170576 0.995390 0.024292 21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
PART 2
C12B 1 -0.169684 0.882815 -0.025298 -21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
S2B 4 -0.225680 0.849276 -0.097055 -21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
AFIX 66
C13B 1 -0.262977 0.924616 -0.047728 -21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
C14B 1 -0.317308 0.943948 -0.065499 -21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
AFIX 43
H14B 2 -0.338828 0.905634 -0.108691 -21.00000 -1.20000
AFIX 65
C15B 1 -0.340151 1.019339 -0.020072 -21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
AFIX 43
H15B 2 -0.377283 1.032551 -0.032218 -21.00000 -1.20000
AFIX 65
C16B 1 -0.308664 1.075398 0.043125 -21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
AFIX 43
H16B 2 -0.324276 1.126924 0.074171 -21.00000 -1.20000
AFIX 65
C18B 1 -0.254333 1.056067 0.060896 -21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
AFIX 43
H18B 2 -0.232814 1.094381 0.104089 -21.00000 -1.20000
AFIX 65
C19B 1 -0.231490 0.980676 0.015471 -21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
AFIX 0
N2B 3 -0.177462 0.954052 0.028074 -21.00000 0.04666 0.09035 =
0.05156 0.01526 0.01446 0.00827
PART 0
S1 4 0.078163 0.799785 0.057923 11.00000 0.03753 0.08199 =
0.05598 -0.02420 0.00108 0.01551
O1 5 -0.076254 0.856365 0.032318 11.00000 0.04286 0.04529 =
0.04516 0.00289 0.00808 0.00672
N1 3 0.015731 0.838826 0.138634 11.00000 0.04878 0.04173 =
0.04789 -0.00036 0.00539 0.00357
AFIX 66
C1 1 0.066412 0.837478 0.183393 11.00000 0.04235 0.04319 =
0.05349 -0.00581 -0.00059 0.00114
C2 1 0.079860 0.854214 0.256759 11.00000 0.06971 0.06130 =
0.05337 -0.00334 0.00065 0.00433
AFIX 43
H2 2 0.053058 0.867648 0.280334 11.00000 -1.20000
AFIX 65
C3 1 0.132522 0.851296 0.295630 11.00000 0.07554 0.09400 =
0.06273 -0.01175 -0.00588 0.01074
AFIX 43
H3 2 0.141713 0.862735 0.345772 11.00000 -1.20000
AFIX 65
C4 1 0.171737 0.831641 0.261137 11.00000 0.06387 0.14952 =
0.08138 -0.03789 -0.02288 0.02976
AFIX 43
H4 2 0.207729 0.829647 0.287704 11.00000 -1.20000
AFIX 65
C5 1 0.158290 0.814904 0.187771 11.00000 0.05551 0.15158 =
0.08375 -0.03357 -0.01447 0.03187
AFIX 43
H5 2 0.185092 0.801471 0.164197 11.00000 -1.20000
AFIX 65
C6 1 0.105628 0.817822 0.148899 11.00000 0.04534 0.07878 =
0.06045 -0.02695 -0.00458 0.01283
AFIX 0
C7 1 0.016066 0.819215 0.073397 11.00000 0.04400 0.02905 =
0.05004 -0.00935 0.00367 0.01121
C8 1 -0.031517 0.810238 0.015103 11.00000 0.03346 0.03600 =
0.05581 -0.00049 0.01085 0.00723
C9 1 -0.043481 0.757971 -0.051854 11.00000 0.03459 0.03607 =
0.04416 -0.00304 0.00048 -0.00072
C10 1 -0.099282 0.768861 -0.078951 11.00000 0.04143 0.03861 =
0.05112 0.00612 0.00656 0.00141
C11 1 -0.117168 0.831033 -0.026687 11.00000 0.02954 0.04707 =
0.04836 0.00635 0.00173 0.00112
C20 1 -0.007784 0.702138 -0.092002 11.00000 0.02839 0.04615 =
0.04848 -0.01088 -0.00093 0.00257
C21 1 0.022070 0.795070 -0.121371 11.00000 0.08859 0.04221 =
0.06065 0.00849 0.03834 0.02088
AFIX 43
H21 2 0.020485 0.895205 -0.112719 11.00000 -1.20000
AFIX 5
C22 1 0.053587 0.748277 -0.162157 11.00000 0.09591 0.05931 =
0.06673 0.01959 0.04116 0.01705
AFIX 43
H22 2 0.073209 0.814657 -0.181746 11.00000 -1.20000
AFIX 5
C23 1 0.056316 0.601689 -0.174350 11.00000 0.04573 0.08505 =
0.05293 -0.02347 0.00226 0.01231
AFIX 43
H23 2 0.078041 0.566967 -0.202405 11.00000 -1.20000
AFIX 5
C24 1 0.027261 0.505905 -0.145497 11.00000 0.06683 0.05185 =
0.16971 -0.04886 0.06139 -0.01952
AFIX 43
H24 2 0.029126 0.405719 -0.153835 11.00000 -1.20000
AFIX 5
C25 1 -0.004523 0.556704 -0.104445 11.00000 0.07231 0.05011 =
0.17079 -0.03305 0.07249 -0.01536
AFIX 43
H25 2 -0.024213 0.490738 -0.084733 11.00000 -1.20000
AFIX 66
PART 3
C26A 1 -0.130532 0.730442 -0.152126 31.00000 0.05019 0.06185 =
0.05714 -0.00595 0.00608 -0.00243
C27A 1 -0.140192 0.587107 -0.171242 31.00000 0.05019 0.06185 =
0.05714 -0.00595 0.00608 -0.00243
AFIX 43
H27A 2 -0.125714 0.513305 -0.138134 31.00000 -1.20000
AFIX 65
C28A 1 -0.171035 0.551757 -0.238799 31.00000 0.05019 0.06185 =
0.05714 -0.00595 0.00608 -0.00243
AFIX 43
H28A 2 -0.177637 0.453794 -0.251864 31.00000 -1.20000
AFIX 65
C29A 1 -0.192218 0.659740 -0.287241 31.00000 0.05019 0.06185 =
0.05714 -0.00595 0.00608 -0.00243
AFIX 43
H29A 2 -0.213298 0.635578 -0.333414 31.00000 -1.20000
AFIX 65
C30A 1 -0.182558 0.803074 -0.268126 31.00000 0.05019 0.06185 =
0.05714 -0.00595 0.00608 -0.00243
AFIX 43
H30A 2 -0.197036 0.876875 -0.301234 31.00000 -1.20000
AFIX 65
C31A 1 -0.151715 0.838427 -0.200569 31.00000 0.05019 0.06185 =
0.05714 -0.00595 0.00608 -0.00243
AFIX 43
H31A 2 -0.145113 0.936390 -0.187504 31.00000 -1.20000
AFIX 66
PART 4
C26B 1 -0.132519 0.718628 -0.148125 -31.00000 0.05019 0.06185 =
0.05714 -0.00595 0.00608 -0.00243
C27B 1 -0.166302 0.602299 -0.152147 -31.00000 0.05019 0.06185 =
0.05714 -0.00595 0.00608 -0.00243
AFIX 43
H27B 2 -0.167551 0.552815 -0.110131 -31.00000 -1.20000
AFIX 65
C28B 1 -0.198258 0.558374 -0.217644 -31.00000 0.05019 0.06185 =
0.05714 -0.00595 0.00608 -0.00243
AFIX 43
H28B 2 -0.221348 0.478868 -0.220393 -31.00000 -1.20000
AFIX 65
C29B 1 -0.196431 0.630777 -0.279121 -31.00000 0.05019 0.06185 =
0.05714 -0.00595 0.00608 -0.00243
AFIX 43
H29B 2 -0.218272 0.600755 -0.323885 -31.00000 -1.20000
AFIX 65
C30B 1 -0.162648 0.747106 -0.275100 -31.00000 0.05019 0.06185 =
0.05714 -0.00595 0.00608 -0.00243
AFIX 43
H30B 2 -0.161399 0.796590 -0.317117 -31.00000 -1.20000
AFIX 65
C31B 1 -0.130692 0.791033 -0.209603 -31.00000 0.05019 0.06185 =
0.05714 -0.00595 0.00608 -0.00243
AFIX 43
H31B 2 -0.107602 0.870539 -0.206855 -31.00000 -1.20000
HKLF 4
REM 2010acc1188 in C2/c
REM R1 = 0.1334 for 2554 Fo > 4sig(Fo) and 0.1960 for all 4070 data
REM 213 parameters refined using 26 restraints
END
WGHT 0.0475 64.8618
REM Highest difference peak 1.065, deepest hole -0.606, 1-sigma level 0.084
Q1 1 -0.1593 1.0638 0.0434 11.00000 0.05 1.07
Q2 1 -0.1983 0.5660 -0.2591 11.00000 0.05 0.44
Q3 1 -0.2011 0.8180 -0.0342 11.00000 0.05 0.42
Q4 1 -0.3404 0.9721 -0.0581 11.00000 0.05 0.39
Q5 1 0.0308 0.5578 -0.1658 11.00000 0.05 0.34
Q6 1 -0.1992 0.7264 -0.2750 11.00000 0.05 0.33
Q7 1 -0.3165 1.1012 0.0008 11.00000 0.05 0.33
Q8 1 -0.3002 0.8373 -0.0651 11.00000 0.05 0.32
Q9 1 -0.1857 0.9308 0.0417 11.00000 0.05 0.31
Q10 1 0.1711 0.8546 0.1762 11.00000 0.05 0.30
Q11 1 -0.0085 0.5930 -0.1260 11.00000 0.05 0.30
Q12 1 0.0929 0.7773 0.0158 11.00000 0.05 0.28
Q13 1 0.0627 0.7095 0.0351 11.00000 0.05 0.27
Q14 1 0.1794 0.7707 0.2274 11.00000 0.05 0.27
Q15 1 -0.2679 1.1626 0.0347 11.00000 0.05 0.27
Q16 1 -0.1624 0.5757 -0.1752 11.00000 0.05 0.27
Q17 1 0.0244 0.6854 -0.1690 11.00000 0.05 0.27
Q18 1 0.1645 0.8989 0.2388 11.00000 0.05 0.26
Q19 1 0.0367 0.6807 -0.1818 11.00000 0.05 0.26
Q20 1 -0.2816 1.1191 0.0463 11.00000 0.05 0.26
;


data_3
_database_code_depnum_ccdc_archive 'CCDC 913236'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H10 N2 S3'
_chemical_formula_weight         350.46
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'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
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                   6.98500(10)
_cell_length_b                   20.4992(5)
_cell_length_c                   10.7665(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.844(2)
_cell_angle_gamma                90.00
_cell_volume                     1518.92(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    23373
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48
_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9394
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_process_details   
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15141
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2685
_reflns_number_gt                2122
_reflns_threshold_expression     >2\s(I)
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'
_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^ > 2\s(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^)+(0.0000P)^2^+5.5865P] 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         2685
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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
S1 S 0.28390(14) 0.09354(5) 0.50548(10) 0.0211(3) Uani 1 1 d . . .
S2 S 0.87215(14) 0.17074(5) 0.56517(10) 0.0185(3) Uani 1 1 d . . .
S3 S 1.07808(14) 0.32934(5) 0.34872(10) 0.0195(3) Uani 1 1 d . . .
N1 N 0.6154(5) 0.06424(16) 0.6429(3) 0.0186(8) Uani 1 1 d . . .
N2 N 1.2164(5) 0.26029(16) 0.5467(3) 0.0181(8) Uani 1 1 d . . .
C1 C 0.4750(6) 0.02653(19) 0.6870(4) 0.0178(9) Uani 1 1 d . . .
C2 C 0.5119(6) -0.0163(2) 0.7877(4) 0.0242(10) Uani 1 1 d . . .
H2 H 0.6407 -0.0230 0.8310 0.029 Uiso 1 1 calc R . .
C3 C 0.3570(6) -0.0493(2) 0.8240(5) 0.0286(11) Uani 1 1 d . . .
H3 H 0.3800 -0.0787 0.8933 0.034 Uiso 1 1 calc R . .
C4 C 0.1679(6) -0.0399(2) 0.7600(4) 0.0264(10) Uani 1 1 d . . .
H4 H 0.0642 -0.0636 0.7855 0.032 Uiso 1 1 calc R . .
C5 C 0.1287(6) 0.0029(2) 0.6606(4) 0.0243(10) Uani 1 1 d . . .
H5 H -0.0006 0.0099 0.6183 0.029 Uiso 1 1 calc R . .
C6 C 0.2847(6) 0.03577(19) 0.6238(4) 0.0168(9) Uani 1 1 d . . .
C7 C 0.5353(5) 0.10101(19) 0.5500(4) 0.0170(9) Uani 1 1 d . . .
C8 C 0.6412(5) 0.14945(19) 0.4914(4) 0.0165(9) Uani 1 1 d . . .
C9 C 0.5842(6) 0.1854(2) 0.3844(4) 0.0200(9) Uani 1 1 d . . .
H9 H 0.4608 0.1808 0.3321 0.024 Uiso 1 1 calc R . .
C10 C 0.7265(6) 0.2298(2) 0.3595(4) 0.0206(9) Uani 1 1 d . . .
H10 H 0.7105 0.2579 0.2883 0.025 Uiso 1 1 calc R . .
C11 C 0.8907(6) 0.22781(19) 0.4495(4) 0.0172(9) Uani 1 1 d . . .
C12 C 1.0652(6) 0.26737(19) 0.4593(4) 0.0184(9) Uani 1 1 d . . .
C13 C 1.3127(5) 0.34618(19) 0.4253(4) 0.0171(9) Uani 1 1 d . . .
C14 C 1.4449(6) 0.3920(2) 0.3947(4) 0.0218(9) Uani 1 1 d . . .
H14 H 1.4114 0.4202 0.3244 0.026 Uiso 1 1 calc R . .
C15 C 1.6256(6) 0.3950(2) 0.4696(4) 0.0219(9) Uani 1 1 d . . .
H15 H 1.7182 0.4257 0.4504 0.026 Uiso 1 1 calc R . .
C16 C 1.6744(6) 0.3539(2) 0.5729(4) 0.0202(9) Uani 1 1 d . . .
H16 H 1.8003 0.3567 0.6227 0.024 Uiso 1 1 calc R . .
C17 C 1.5431(6) 0.3090(2) 0.6046(4) 0.0204(9) Uani 1 1 d . . .
H17 H 1.5769 0.2818 0.6764 0.025 Uiso 1 1 calc R . .
C18 C 1.3604(6) 0.30438(19) 0.5294(4) 0.0182(9) Uani 1 1 d . . .
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
S1 0.0147(5) 0.0230(6) 0.0253(6) 0.0027(5) 0.0027(4) -0.0023(4)
S2 0.0153(5) 0.0189(5) 0.0215(6) 0.0030(4) 0.0041(4) -0.0023(4)
S3 0.0190(5) 0.0195(5) 0.0198(6) 0.0034(4) 0.0024(4) -0.0038(4)
N1 0.0187(17) 0.0181(18) 0.021(2) -0.0010(15) 0.0077(15) -0.0015(14)
N2 0.0196(18) 0.0160(18) 0.0182(19) 0.0014(14) 0.0022(15) -0.0020(14)
C1 0.018(2) 0.014(2) 0.022(2) -0.0027(17) 0.0070(17) 0.0010(16)
C2 0.023(2) 0.021(2) 0.029(3) 0.0024(19) 0.0062(19) 0.0009(18)
C3 0.032(3) 0.022(2) 0.035(3) 0.005(2) 0.015(2) 0.002(2)
C4 0.025(2) 0.018(2) 0.040(3) -0.002(2) 0.017(2) -0.0079(18)
C5 0.025(2) 0.021(2) 0.028(3) -0.005(2) 0.0092(19) -0.0025(18)
C6 0.020(2) 0.014(2) 0.019(2) -0.0026(17) 0.0079(17) -0.0012(16)
C7 0.0150(19) 0.015(2) 0.021(2) -0.0053(18) 0.0037(17) -0.0018(16)
C8 0.0142(19) 0.020(2) 0.017(2) -0.0043(17) 0.0068(16) -0.0007(16)
C9 0.019(2) 0.025(2) 0.015(2) -0.0041(18) 0.0025(17) -0.0027(17)
C10 0.023(2) 0.021(2) 0.017(2) -0.0007(18) 0.0027(18) -0.0034(17)
C11 0.021(2) 0.012(2) 0.020(2) 0.0005(17) 0.0097(18) -0.0008(16)
C12 0.021(2) 0.015(2) 0.020(2) 0.0003(17) 0.0082(19) -0.0034(17)
C13 0.0150(19) 0.015(2) 0.021(2) -0.0047(17) 0.0035(17) -0.0009(16)
C14 0.026(2) 0.018(2) 0.022(2) 0.0006(18) 0.0053(18) 0.0004(18)
C15 0.019(2) 0.020(2) 0.027(2) 0.0012(19) 0.0068(18) -0.0053(17)
C16 0.018(2) 0.022(2) 0.021(2) -0.0018(18) 0.0018(17) -0.0036(17)
C17 0.026(2) 0.019(2) 0.017(2) 0.0000(18) 0.0023(18) 0.0030(18)
C18 0.021(2) 0.015(2) 0.019(2) -0.0019(17) 0.0038(17) 0.0020(17)
_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
S1 C6 1.738(4) . ?
S1 C7 1.746(4) . ?
S2 C8 1.728(4) . ?
S2 C11 1.729(4) . ?
S3 C13 1.739(4) . ?
S3 C12 1.754(4) . ?
N1 C7 1.300(5) . ?
N1 C1 1.394(5) . ?
N2 C12 1.296(5) . ?
N2 C18 1.389(5) . ?
C1 C2 1.385(6) . ?
C1 C6 1.399(6) . ?
C2 C3 1.388(6) . ?
C3 C4 1.395(6) . ?
C4 C5 1.375(6) . ?
C5 C6 1.395(6) . ?
C7 C8 1.446(5) . ?
C8 C9 1.368(6) . ?
C9 C10 1.407(6) . ?
C10 C11 1.370(6) . ?
C11 C12 1.453(5) . ?
C13 C14 1.395(6) . ?
C13 C18 1.404(6) . ?
C14 C15 1.378(6) . ?
C15 C16 1.391(6) . ?
C16 C17 1.383(6) . ?
C17 C18 1.392(6) . ?
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
C6 S1 C7 88.94(19) . . ?
C8 S2 C11 91.1(2) . . ?
C13 S3 C12 88.58(19) . . ?
C7 N1 C1 110.4(3) . . ?
C12 N2 C18 110.4(3) . . ?
C2 C1 N1 124.8(4) . . ?
C2 C1 C6 120.1(4) . . ?
N1 C1 C6 115.1(4) . . ?
C1 C2 C3 118.7(4) . . ?
C2 C3 C4 120.7(4) . . ?
C5 C4 C3 121.3(4) . . ?
C4 C5 C6 117.9(4) . . ?
C5 C6 C1 121.3(4) . . ?
C5 C6 S1 129.2(3) . . ?
C1 C6 S1 109.4(3) . . ?
N1 C7 C8 123.3(4) . . ?
N1 C7 S1 116.1(3) . . ?
C8 C7 S1 120.4(3) . . ?
C9 C8 C7 129.8(4) . . ?
C9 C8 S2 111.5(3) . . ?
C7 C8 S2 118.7(3) . . ?
C8 C9 C10 113.3(4) . . ?
C11 C10 C9 112.3(4) . . ?
C10 C11 C12 128.7(4) . . ?
C10 C11 S2 111.9(3) . . ?
C12 C11 S2 119.4(3) . . ?
N2 C12 C11 124.0(4) . . ?
N2 C12 S3 116.3(3) . . ?
C11 C12 S3 119.7(3) . . ?
C14 C13 C18 121.5(4) . . ?
C14 C13 S3 129.0(3) . . ?
C18 C13 S3 109.5(3) . . ?
C15 C14 C13 118.0(4) . . ?
C14 C15 C16 121.0(4) . . ?
C17 C16 C15 121.2(4) . . ?
C16 C17 C18 118.8(4) . . ?
N2 C18 C17 125.4(4) . . ?
N2 C18 C13 115.2(4) . . ?
C17 C18 C13 119.4(4) . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.093
_iucr_refine_instruction_details 
;
TITL 2010acc1098 in P2(1)/n
CELL 0.71073 6.9850 20.4992 10.7665 90.000 99.844 90.000
ZERR 4.00 0.0001 0.0005 0.0003 0.000 0.002 0.000
LATT 1
SYMM 1/2 - X, 1/2 + Y, 1/2 - Z
SFAC C H N S
UNIT 72 40 8 12
MERG 2
SHEL 7 0.84
FMAP 2
PLAN 20
SIZE 0.03 0.04 0.13
ACTA 55.00
BOND
L.S. 4
TEMP -153.00
WGHT 0.000000 5.586500
FVAR 0.37441
S1 4 0.283901 0.093538 0.505479 11.00000 0.01466 0.02303 =
0.02531 0.00268 0.00267 -0.00232
S2 4 0.872148 0.170740 0.565173 11.00000 0.01533 0.01894 =
0.02153 0.00297 0.00409 -0.00233
S3 4 1.078081 0.329337 0.348724 11.00000 0.01897 0.01946 =
0.01980 0.00338 0.00239 -0.00383
N1 3 0.615443 0.064241 0.642911 11.00000 0.01866 0.01806 =
0.02062 -0.00104 0.00772 -0.00154
N2 3 1.216353 0.260293 0.546658 11.00000 0.01961 0.01604 =
0.01823 0.00142 0.00222 -0.00204
C1 1 0.475033 0.026534 0.687034 11.00000 0.01806 0.01435 =
0.02232 -0.00266 0.00696 0.00096
C2 1 0.511874 -0.016336 0.787675 11.00000 0.02307 0.02086 =
0.02939 0.00238 0.00623 0.00091
AFIX 43
H2 2 0.640688 -0.023033 0.831001 11.00000 -1.20000
AFIX 0
C3 1 0.356991 -0.049330 0.824029 11.00000 0.03195 0.02201 =
0.03510 0.00538 0.01512 0.00151
AFIX 43
H3 2 0.379995 -0.078650 0.893312 11.00000 -1.20000
AFIX 0
C4 1 0.167884 -0.039920 0.759963 11.00000 0.02539 0.01837 =
0.03967 -0.00218 0.01748 -0.00785
AFIX 43
H4 2 0.064227 -0.063558 0.785477 11.00000 -1.20000
AFIX 0
C5 1 0.128672 0.002932 0.660561 11.00000 0.02528 0.02120 =
0.02821 -0.00547 0.00923 -0.00247
AFIX 43
H5 2 -0.000593 0.009941 0.618292 11.00000 -1.20000
AFIX 0
C6 1 0.284721 0.035773 0.623782 11.00000 0.01951 0.01351 =
0.01912 -0.00261 0.00793 -0.00117
C7 1 0.535341 0.101007 0.549981 11.00000 0.01503 0.01519 =
0.02103 -0.00528 0.00373 -0.00179
C8 1 0.641241 0.149454 0.491367 11.00000 0.01422 0.01995 =
0.01669 -0.00431 0.00684 -0.00069
C9 1 0.584237 0.185388 0.384409 11.00000 0.01922 0.02521 =
0.01537 -0.00410 0.00252 -0.00268
AFIX 43
H9 2 0.460844 0.180813 0.332141 11.00000 -1.20000
AFIX 0
C10 1 0.726454 0.229794 0.359478 11.00000 0.02306 0.02120 =
0.01738 -0.00069 0.00271 -0.00337
AFIX 43
H10 2 0.710476 0.257936 0.288348 11.00000 -1.20000
AFIX 0
C11 1 0.890678 0.227806 0.449547 11.00000 0.02103 0.01239 =
0.02032 0.00050 0.00973 -0.00081
C12 1 1.065229 0.267374 0.459308 11.00000 0.02139 0.01504 =
0.02043 0.00026 0.00821 -0.00339
C13 1 1.312723 0.346180 0.425339 11.00000 0.01500 0.01524 =
0.02110 -0.00469 0.00350 -0.00092
C14 1 1.444920 0.391984 0.394736 11.00000 0.02568 0.01807 =
0.02211 0.00062 0.00526 0.00038
AFIX 43
H14 2 1.411380 0.420206 0.324393 11.00000 -1.20000
AFIX 0
C15 1 1.625571 0.395046 0.469619 11.00000 0.01887 0.02034 =
0.02747 0.00125 0.00679 -0.00531
AFIX 43
H15 2 1.718193 0.425721 0.450406 11.00000 -1.20000
AFIX 0
C16 1 1.674400 0.353901 0.572935 11.00000 0.01779 0.02161 =
0.02063 -0.00182 0.00181 -0.00356
AFIX 43
H16 2 1.800312 0.356712 0.622666 11.00000 -1.20000
AFIX 0
C17 1 1.543063 0.308985 0.604597 11.00000 0.02571 0.01857 =
0.01656 0.00005 0.00230 0.00298
AFIX 43
H17 2 1.576856 0.281750 0.676390 11.00000 -1.20000
AFIX 0
C18 1 1.360414 0.304382 0.529390 11.00000 0.02083 0.01516 =
0.01861 -0.00194 0.00375 0.00200
HKLF 4
REM 2010acc1098 in P2(1)/n
REM R1 = 0.0601 for 2122 Fo > 4sig(Fo) and 0.0836 for all 2685 data
REM 208 parameters refined using 0 restraints
END
WGHT 0.0000 5.5430
REM Highest difference peak 0.469, deepest hole -0.433, 1-sigma level 0.093
Q1 1 1.2176 0.3373 0.3813 11.00000 0.05 0.47
Q2 1 0.8000 0.2488 0.4351 11.00000 0.05 0.37
Q3 1 1.3195 0.4514 0.3041 11.00000 0.05 0.36
Q4 1 0.9890 0.2417 0.4565 11.00000 0.05 0.36
Q5 1 0.2419 0.0514 0.4113 11.00000 0.05 0.35
Q6 1 0.8991 0.1995 0.4991 11.00000 0.05 0.35
Q7 1 0.8054 0.0121 0.8953 11.00000 0.05 0.34
Q8 1 0.5489 0.1421 0.5772 11.00000 0.05 0.33
Q9 1 1.7671 0.3713 0.6770 11.00000 0.05 0.33
Q10 1 0.3905 0.0493 0.7000 11.00000 0.05 0.32
Q11 1 0.6028 0.1834 0.4964 11.00000 0.05 0.32
Q12 1 0.3346 0.0360 0.5123 11.00000 0.05 0.32
Q13 1 0.4317 0.1012 0.5208 11.00000 0.05 0.31
Q14 1 0.7518 0.2156 0.5247 11.00000 0.05 0.30
Q15 1 1.2802 0.2240 0.5998 11.00000 0.05 0.30
Q16 1 0.6025 0.0631 0.5401 11.00000 0.05 0.29
Q17 1 1.3641 0.3201 0.3988 11.00000 0.05 0.29
Q18 1 1.5715 0.3711 0.4069 11.00000 0.05 0.28
Q19 1 1.0027 0.3359 0.4422 11.00000 0.05 0.28
Q20 1 0.9567 0.2058 0.7235 11.00000 0.05 0.28
;
#==END