data_global

_journal_coden_Cambridge         ?

loop_
_publ_author_name
'M. Bryce'
'Andrei S. Batsanov'
'Jan Becher'
'Christian A. Christensen'

_publ_contact_author_name        'Prof M Bryce'
_publ_contact_author_address     
;
Department of Chemistry
University of Durham
Durham
DH1 3LE
UNITED KINGDOM
;

_publ_contact_author_email       M.R.BRYCE@DURHAM.AC.UK

_publ_requested_journal          'Organic & Biomolecular Chemistry'

_publ_section_title              
; 
New strategies and building blocks for functionalised 9,10-bis(1,3-
dithiol-2-ylidene)-9,10-dihydroanthracene derivatives, including 
pyrrolo-annelated derivatives and \p-extended systems with 
intramolecular charge-transfer 
;
#==========================================END

data_(30)
_database_code_CSD               197523

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 9-{N-tosylpyrrolo[3,4-d]-1,3-dithiol-2-ylidene}-10-{4,5-
bis(methylsulfanyl)-1,3-dithiol-2-ylidene}-9,10-dihydroanthracene  
;
_chemical_name_common            ?
_chemical_melting_point          '259--260\% C'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 N O2 S7'
_chemical_formula_weight         665.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.013(1)
_cell_length_b                   14.151(1)
_cell_length_c                   17.216(1)
_cell_angle_alpha                88.99(1)
_cell_angle_beta                 70.38(1)
_cell_angle_gamma                68.04(1)
_cell_volume                     2959.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    936
_cell_measurement_theta_min      12.02
_cell_measurement_theta_max      22.09

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6894
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_process_details   
'SADABS (G.M.Sheldrick, 1998), R(int)=0.056 before correction'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3.00 3.00 1.00 0.0800
-3.00 -3.00 -1.00 0.0800
-2.00 0.00 1.00 0.1300
2.00 0.00 -1.00 0.1300
0.00 4.00 1.00 0.1500
0.00 -4.00 -1.00 0.1500
1.00 0.00 4.00 0.2950
-1.00 0.00 -4.00 0.2950
-1.00 0.00 2.00 0.2700
1.00 0.00 -2.00 0.2700
0.00 0.00 1.00 0.2600
0.00 0.00 -1.00 0.2600

_exptl_special_details           
; 
The data collection nominally covered full sphere 
of reciprocal space, by a combination of 4 sets of \w scans;
each set at different \f and/or 2\q angles and each
scan (10 sec exposure) covering 0.3\% in \w. Crystal to 
detector distance 4.43 cm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8

_diffrn_standards_decay_%        0
_diffrn_reflns_number            33907
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         29.00
_reflns_number_total             15459
_reflns_number_gt                12754
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  
;

_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^)+(0.0458P)^2^+1.3626P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15459
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.004
_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 0.13622(4) 0.38135(3) -0.02893(3) 0.02194(9) Uani 1 1 d . . .
S2 S 0.03227(3) 0.33021(3) 0.14016(3) 0.02052(8) Uani 1 1 d . . .
S3 S 0.45828(3) -0.11048(3) -0.12881(3) 0.02335(9) Uani 1 1 d . . .
S4 S 0.34084(3) -0.14828(3) 0.03709(3) 0.02218(9) Uani 1 1 d . . .
S5 S 0.68212(4) -0.22412(4) -0.11771(4) 0.03246(11) Uani 1 1 d . . .
S6 S 0.54441(4) -0.25795(3) 0.07670(3) 0.03132(11) Uani 1 1 d . . .
S7 S 0.16459(4) 0.63631(3) 0.18940(3) 0.02592(9) Uani 1 1 d . . .
O1 O 0.16216(12) 0.71994(10) 0.14155(9) 0.0345(3) Uani 1 1 d . . .
O2 O 0.10410(12) 0.65398(11) 0.27675(9) 0.0331(3) Uani 1 1 d . . .
N1 N 0.11391(12) 0.56715(11) 0.14986(9) 0.0237(3) Uani 1 1 d . . .
C1 C 0.14820(14) 0.23041(13) -0.15635(11) 0.0219(3) Uani 1 1 d . . .
H1 H 0.0985 0.3002 -0.1419 0.026 Uiso 1 1 d R . .
C2 C 0.21041(15) 0.19294(13) -0.23926(11) 0.0245(3) Uani 1 1 d . . .
H2 H 0.2050 0.2373 -0.2809 0.029 Uiso 1 1 d R . .
C3 C 0.28070(14) 0.08990(13) -0.26101(11) 0.0227(3) Uani 1 1 d . . .
H3 H 0.3238 0.0639 -0.3175 0.027 Uiso 1 1 d R . .
C4 C 0.28784(14) 0.02489(13) -0.19961(10) 0.0206(3) Uani 1 1 d . . .
H4 H 0.3339 -0.0458 -0.2151 0.025 Uiso 1 1 d R . .
C5 C 0.09275(14) -0.04824(13) 0.06491(11) 0.0217(3) Uani 1 1 d . . .
H5 H 0.1385 -0.1190 0.0499 0.026 Uiso 1 1 d R . .
C6 C -0.00889(15) -0.01784(14) 0.12868(11) 0.0244(3) Uani 1 1 d . . .
H6 H -0.0318 -0.0679 0.1573 0.029 Uiso 1 1 d R . .
C7 C -0.07710(15) 0.08557(14) 0.15056(11) 0.0260(4) Uani 1 1 d . . .
H7 H -0.1465 0.1061 0.1941 0.031 Uiso 1 1 d R . .
C8 C -0.04348(14) 0.15881(13) 0.10868(11) 0.0234(3) Uani 1 1 d . . .
H8 H -0.0907 0.2293 0.1235 0.028 Uiso 1 1 d R . .
C9 C 0.09796(13) 0.20398(12) -0.00417(10) 0.0186(3) Uani 1 1 d . . .
C10 C 0.23406(13) -0.00321(12) -0.04804(10) 0.0178(3) Uani 1 1 d . . .
C11 C 0.12847(13) 0.02448(12) 0.02260(10) 0.0186(3) Uani 1 1 d . . .
C12 C 0.05926(13) 0.13000(12) 0.04497(10) 0.0192(3) Uani 1 1 d . . .
C13 C 0.15769(13) 0.16691(12) -0.09360(10) 0.0182(3) Uani 1 1 d . . .
C14 C 0.22839(13) 0.06170(12) -0.11574(10) 0.0182(3) Uani 1 1 d . . .
C15 C 0.08836(13) 0.29383(12) 0.03081(10) 0.0188(3) Uani 1 1 d . . .
C16 C 0.12604(13) 0.45460(12) 0.05523(10) 0.0200(3) Uani 1 1 d . . .
C17 C 0.07648(13) 0.43083(12) 0.13611(10) 0.0196(3) Uani 1 1 d . . .
C18 C 0.15018(15) 0.53777(13) 0.06424(11) 0.0240(3) Uani 1 1 d . . .
H18 H 0.1848 0.5694 0.0210 0.029 Uiso 1 1 d R . .
C19 C 0.07144(14) 0.49868(13) 0.19372(11) 0.0227(3) Uani 1 1 d . . .
H19 H 0.0442 0.4997 0.2522 0.027 Uiso 1 1 d R . .
C20 C 0.32932(13) -0.07781(12) -0.04776(10) 0.0192(3) Uani 1 1 d . . .
C21 C 0.53887(14) -0.17710(13) -0.07044(12) 0.0245(4) Uani 1 1 d . . .
C22 C 0.48481(14) -0.19351(13) 0.00544(12) 0.0238(3) Uani 1 1 d . . .
C23 C 0.70261(18) -0.10669(17) -0.14024(17) 0.0439(6) Uani 1 1 d . . .
H231 H 0.6773(14) -0.0807(8) -0.1838(10) 0.062(5) Uiso 1 1 d R . .
H232 H 0.7783(12) -0.1200(4) -0.1565(11) 0.062(5) Uiso 1 1 d R . .
H233 H 0.6629(13) -0.0579(9) -0.0923(8) 0.062(5) Uiso 1 1 d R . .
C24 C 0.5711(2) -0.15821(16) 0.11778(15) 0.0391(5) Uani 1 1 d . . .
H241 H 0.6200(13) -0.1378(9) 0.0733(7) 0.055(5) Uiso 1 1 d R . .
H242 H 0.6047(13) -0.1836(6) 0.1585(10) 0.055(5) Uiso 1 1 d R . .
H243 H 0.5029(10) -0.1000(10) 0.1435(10) 0.055(5) Uiso 1 1 d R . .
C25 C 0.30232(15) 0.55334(14) 0.16880(12) 0.0260(4) Uani 1 1 d . . .
C26 C 0.32528(17) 0.46195(16) 0.20363(13) 0.0330(4) Uani 1 1 d . . .
H26 H 0.2672 0.4440 0.2376 0.040 Uiso 1 1 d R . .
C27 C 0.43350(18) 0.39734(16) 0.18824(14) 0.0354(4) Uani 1 1 d . . .
H27 H 0.4491 0.3352 0.2125 0.042 Uiso 1 1 d R . .
C28 C 0.51977(17) 0.42157(15) 0.13799(13) 0.0330(4) Uani 1 1 d . . .
C29 C 0.49477(18) 0.51261(17) 0.10310(17) 0.0462(6) Uani 1 1 d . . .
H29 H 0.5528 0.5300 0.0682 0.055 Uiso 1 1 d R . .
C30 C 0.38668(18) 0.57898(16) 0.11771(16) 0.0413(5) Uani 1 1 d . . .
H30 H 0.3709 0.6409 0.0933 0.050 Uiso 1 1 d R . .
C31 C 0.63802(18) 0.35133(17) 0.12280(16) 0.0435(5) Uani 1 1 d . . .
H311 H 0.6766(8) 0.3296(12) 0.0646(10) 0.068(5) Uiso 1 1 d R . .
H312 H 0.63965(19) 0.2926(12) 0.1516(10) 0.068(5) Uiso 1 1 d R . .
H313 H 0.6725(7) 0.3873(7) 0.1428(11) 0.068(5) Uiso 1 1 d R . .
S8 S 0.10208(3) 0.40468(3) 0.58473(3) 0.02229(9) Uani 1 1 d . . .
S9 S 0.23034(4) 0.40515(3) 0.40669(3) 0.02319(9) Uani 1 1 d . . .
S10 S 0.54687(4) 0.10917(3) 0.63573(3) 0.02413(9) Uani 1 1 d . . .
S11 S 0.67878(4) 0.10370(3) 0.46088(3) 0.02394(9) Uani 1 1 d . . .
S12 S 0.65165(4) -0.11713(3) 0.63765(3) 0.03165(11) Uani 1 1 d . . .
S13 S 0.79660(4) -0.12837(3) 0.43815(3) 0.03319(11) Uani 1 1 d . . .
S14 S -0.07180(4) 0.24731(3) 0.40225(3) 0.02580(9) Uani 1 1 d . . .
O3 O -0.09292(12) 0.28778(11) 0.33035(9) 0.0351(3) Uani 1 1 d . . .
O4 O -0.15975(11) 0.25135(11) 0.47633(9) 0.0317(3) Uani 1 1 d . . .
N2 N -0.00957(12) 0.31272(11) 0.43121(10) 0.0239(3) Uani 1 1 d . . .
C32 C 0.22098(14) 0.46098(12) 0.68884(11) 0.0220(3) Uani 1 1 d . . .
H32 H 0.1542 0.5051 0.6830 0.026 Uiso 1 1 d R . .
C33 C 0.22927(14) 0.45511(13) 0.76695(11) 0.0242(3) Uani 1 1 d . . .
H33 H 0.1679 0.4943 0.8142 0.029 Uiso 1 1 d R . .
C34 C 0.32693(15) 0.39224(13) 0.77624(11) 0.0243(3) Uani 1 1 d . . .
H34 H 0.3325 0.3889 0.8297 0.029 Uiso 1 1 d R . .
C35 C 0.41650(14) 0.33427(12) 0.70715(11) 0.0219(3) Uani 1 1 d . . .
H35 H 0.4833 0.2918 0.7137 0.026 Uiso 1 1 d R . .
C36 C 0.61384(15) 0.32870(14) 0.42108(11) 0.0255(4) Uani 1 1 d . . .
H36 H 0.6803 0.2848 0.4274 0.031 Uiso 1 1 d R . .
C37 C 0.61749(16) 0.38511(15) 0.35382(12) 0.0302(4) Uani 1 1 d . . .
H37 H 0.6862 0.3776 0.3135 0.036 Uiso 1 1 d R . .
C38 C 0.52083(17) 0.45216(15) 0.34577(12) 0.0298(4) Uani 1 1 d . . .
H38 H 0.5235 0.4912 0.3003 0.036 Uiso 1 1 d R . .
C39 C 0.41981(15) 0.46249(13) 0.40406(12) 0.0258(4) Uani 1 1 d . . .
H39 H 0.3539 0.5098 0.3989 0.031 Uiso 1 1 d R . .
C40 C 0.30969(13) 0.40805(12) 0.53265(10) 0.0199(3) Uani 1 1 d . . .
C41 C 0.50357(13) 0.27936(12) 0.55251(10) 0.0196(3) Uani 1 1 d . . .
C42 C 0.51341(14) 0.33623(12) 0.47919(11) 0.0210(3) Uani 1 1 d . . .
C43 C 0.41447(14) 0.40350(12) 0.47024(11) 0.0212(3) Uani 1 1 d . . .
C44 C 0.31043(14) 0.40233(12) 0.61854(10) 0.0200(3) Uani 1 1 d . . .
C45 C 0.40940(13) 0.33749(12) 0.62806(11) 0.0200(3) Uani 1 1 d . . .
C46 C 0.22475(13) 0.40823(12) 0.51152(10) 0.0202(3) Uani 1 1 d . . .
C47 C 0.06101(14) 0.36495(12) 0.51048(11) 0.0214(3) Uani 1 1 d . . .
C48 C 0.12357(14) 0.36340(12) 0.42581(11) 0.0213(3) Uani 1 1 d . . .
C49 C -0.01994(14) 0.33255(13) 0.51385(11) 0.0241(3) Uani 1 1 d . . .
H49 H -0.0728 0.3249 0.5623 0.029 Uiso 1 1 d R . .
C50 C 0.08078(14) 0.32939(13) 0.37706(11) 0.0240(3) Uani 1 1 d . . .
H50 H 0.1073 0.3189 0.3182 0.029 Uiso 1 1 d R . .
C51 C 0.56901(13) 0.17965(12) 0.55058(10) 0.0203(3) Uani 1 1 d . . .
C52 C 0.64122(14) -0.01154(12) 0.58141(12) 0.0242(3) Uani 1 1 d . . .
C53 C 0.70133(14) -0.01418(12) 0.50159(12) 0.0241(3) Uani 1 1 d . . .
C54 C 0.55143(17) -0.15560(15) 0.61846(15) 0.0369(5) Uani 1 1 d . . .
H541 H 0.4820(11) -0.0999(9) 0.6367(10) 0.058(5) Uiso 1 1 d R . .
H542 H 0.5463(10) -0.2118(12) 0.6477(9) 0.058(5) Uiso 1 1 d R . .
H543 H 0.5736(8) -0.1752(13) 0.5608(9) 0.058(5) Uiso 1 1 d R . .
C55 C 0.89275(17) -0.08652(17) 0.36247(14) 0.0393(5) Uani 1 1 d . . .
H551 H 0.8562(6) -0.0417(11) 0.3297(8) 0.046(4) Uiso 1 1 d R . .
H552 H 0.9530(10) -0.1451(8) 0.3269(8) 0.046(4) Uiso 1 1 d R . .
H553 H 0.9201(10) -0.0503(11) 0.3906(4) 0.046(4) Uiso 1 1 d R . .
C56 C 0.02689(15) 0.12087(14) 0.37229(12) 0.0248(3) Uani 1 1 d . . .
C57 C 0.06189(16) 0.07445(16) 0.29199(12) 0.0311(4) Uani 1 1 d . . .
H57 H 0.0354 0.1117 0.2521 0.037 Uiso 1 1 d R . .
C58 C 0.13593(17) -0.02696(17) 0.27054(13) 0.0356(4) Uani 1 1 d . . .
H58 H 0.1596 -0.0588 0.2156 0.043 Uiso 1 1 d R . .
C59 C 0.17608(15) -0.08286(15) 0.32794(13) 0.0298(4) Uani 1 1 d . . .
C60 C 0.14009(17) -0.03465(15) 0.40821(13) 0.0336(4) Uani 1 1 d . . .
H60 H 0.1669 -0.0717 0.4480 0.040 Uiso 1 1 d R . .
C61 C 0.06598(18) 0.06659(15) 0.43088(13) 0.0337(4) Uani 1 1 d . . .
H61 H 0.0419 0.0985 0.4858 0.040 Uiso 1 1 d R . .
C62 C 0.25425(18) -0.19389(16) 0.30517(16) 0.0409(5) Uani 1 1 d . . .
H621 H 0.2915(13) -0.2118(5) 0.3413(9) 0.072(6) Uiso 1 1 d R . .
H622 H 0.3033(13) -0.2031(4) 0.2522(10) 0.072(6) Uiso 1 1 d R . .
H623 H 0.2154(7) -0.2342(7) 0.3081(12) 0.072(6) Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0274(2) 0.02063(18) 0.01811(19) 0.00186(15) -0.00755(16) -0.01020(16)
S2 0.01974(19) 0.01946(18) 0.01886(19) -0.00145(14) -0.00245(15) -0.00765(15)
S3 0.01683(19) 0.02348(19) 0.0263(2) 0.00415(16) -0.00707(16) -0.00474(15)
S4 0.0216(2) 0.02217(19) 0.0252(2) 0.00661(15) -0.01163(17) -0.00827(15)
S5 0.0181(2) 0.0254(2) 0.0509(3) 0.0065(2) -0.0123(2) -0.00530(17)
S6 0.0360(3) 0.0237(2) 0.0479(3) 0.0138(2) -0.0299(2) -0.01331(19)
S7 0.0282(2) 0.02208(19) 0.0277(2) -0.00279(16) -0.00765(18) -0.01186(17)
O1 0.0388(8) 0.0233(6) 0.0454(9) 0.0045(6) -0.0157(7) -0.0159(6)
O2 0.0351(8) 0.0337(7) 0.0287(7) -0.0080(6) -0.0055(6) -0.0160(6)
N1 0.0254(7) 0.0226(7) 0.0231(7) -0.0013(6) -0.0063(6) -0.0113(6)
C1 0.0247(8) 0.0197(7) 0.0232(8) 0.0017(6) -0.0127(7) -0.0068(6)
C2 0.0303(9) 0.0252(8) 0.0218(8) 0.0046(6) -0.0134(7) -0.0113(7)
C3 0.0238(8) 0.0275(8) 0.0172(8) 0.0009(6) -0.0085(7) -0.0092(7)
C4 0.0200(8) 0.0215(7) 0.0210(8) -0.0005(6) -0.0094(6) -0.0068(6)
C5 0.0244(8) 0.0242(8) 0.0222(8) 0.0042(6) -0.0126(7) -0.0117(7)
C6 0.0256(9) 0.0318(9) 0.0233(9) 0.0053(7) -0.0099(7) -0.0182(7)
C7 0.0211(8) 0.0351(9) 0.0232(9) -0.0006(7) -0.0051(7) -0.0149(7)
C8 0.0187(8) 0.0263(8) 0.0249(9) -0.0016(7) -0.0072(7) -0.0088(6)
C9 0.0143(7) 0.0198(7) 0.0198(8) 0.0009(6) -0.0066(6) -0.0041(6)
C10 0.0184(7) 0.0175(7) 0.0191(8) 0.0006(6) -0.0075(6) -0.0077(6)
C11 0.0176(7) 0.0226(7) 0.0183(8) 0.0010(6) -0.0086(6) -0.0085(6)
C12 0.0187(8) 0.0211(7) 0.0203(8) 0.0014(6) -0.0096(6) -0.0081(6)
C13 0.0170(7) 0.0211(7) 0.0182(8) 0.0005(6) -0.0087(6) -0.0068(6)
C14 0.0171(7) 0.0191(7) 0.0206(8) 0.0019(6) -0.0089(6) -0.0075(6)
C15 0.0152(7) 0.0201(7) 0.0189(8) 0.0020(6) -0.0059(6) -0.0047(6)
C16 0.0182(8) 0.0202(7) 0.0189(8) 0.0003(6) -0.0058(6) -0.0054(6)
C17 0.0157(7) 0.0182(7) 0.0216(8) 0.0001(6) -0.0048(6) -0.0046(6)
C18 0.0271(9) 0.0239(8) 0.0215(8) 0.0026(6) -0.0079(7) -0.0111(7)
C19 0.0204(8) 0.0231(8) 0.0217(8) -0.0010(6) -0.0038(6) -0.0087(6)
C20 0.0196(8) 0.0180(7) 0.0214(8) 0.0021(6) -0.0085(6) -0.0078(6)
C21 0.0187(8) 0.0192(7) 0.0367(10) 0.0036(7) -0.0134(7) -0.0055(6)
C22 0.0215(8) 0.0187(7) 0.0356(10) 0.0056(7) -0.0167(7) -0.0069(6)
C23 0.0267(10) 0.0359(11) 0.0729(17) 0.0155(11) -0.0175(11) -0.0168(9)
C24 0.0548(14) 0.0312(10) 0.0480(13) 0.0108(9) -0.0357(11) -0.0195(10)
C25 0.0280(9) 0.0262(8) 0.0257(9) -0.0019(7) -0.0088(7) -0.0130(7)
C26 0.0338(10) 0.0409(11) 0.0306(10) 0.0116(8) -0.0136(8) -0.0197(9)
C27 0.0374(11) 0.0363(10) 0.0378(11) 0.0102(9) -0.0191(9) -0.0154(9)
C28 0.0313(10) 0.0289(9) 0.0386(11) -0.0071(8) -0.0125(9) -0.0109(8)
C29 0.0298(11) 0.0342(11) 0.0671(16) 0.0047(10) -0.0034(11) -0.0168(9)
C30 0.0351(11) 0.0248(9) 0.0592(15) 0.0080(9) -0.0074(10) -0.0148(8)
C31 0.0338(12) 0.0375(11) 0.0555(15) -0.0081(10) -0.0152(10) -0.0101(9)
S8 0.01808(19) 0.02345(19) 0.0214(2) -0.00089(15) -0.00491(16) -0.00559(15)
S9 0.0218(2) 0.0257(2) 0.0223(2) 0.00508(16) -0.00826(16) -0.00925(16)
S10 0.0226(2) 0.01847(18) 0.0256(2) 0.00212(15) -0.00532(17) -0.00472(15)
S11 0.0204(2) 0.02102(19) 0.0235(2) -0.00109(15) -0.00573(16) -0.00243(15)
S12 0.0330(2) 0.0213(2) 0.0438(3) 0.00888(19) -0.0200(2) -0.00852(18)
S13 0.0366(3) 0.0217(2) 0.0315(3) -0.00580(18) -0.0160(2) 0.00287(18)
S14 0.0231(2) 0.0283(2) 0.0305(2) 0.00625(17) -0.01546(18) -0.00973(17)
O3 0.0358(8) 0.0385(8) 0.0387(8) 0.0117(6) -0.0252(7) -0.0122(6)
O4 0.0222(6) 0.0380(7) 0.0367(8) 0.0058(6) -0.0123(6) -0.0122(6)
N2 0.0236(7) 0.0231(7) 0.0267(8) 0.0035(6) -0.0110(6) -0.0091(6)
C32 0.0186(8) 0.0160(7) 0.0271(9) 0.0015(6) -0.0066(7) -0.0033(6)
C33 0.0219(8) 0.0201(7) 0.0235(9) 0.0014(6) -0.0041(7) -0.0043(6)
C34 0.0271(9) 0.0216(8) 0.0223(8) 0.0040(6) -0.0077(7) -0.0083(7)
C35 0.0215(8) 0.0180(7) 0.0249(8) 0.0022(6) -0.0092(7) -0.0055(6)
C36 0.0211(8) 0.0294(9) 0.0275(9) 0.0015(7) -0.0073(7) -0.0128(7)
C37 0.0299(10) 0.0390(10) 0.0280(9) 0.0046(8) -0.0064(8) -0.0235(8)
C38 0.0391(11) 0.0335(9) 0.0277(9) 0.0103(8) -0.0130(8) -0.0251(9)
C39 0.0293(9) 0.0227(8) 0.0296(9) 0.0061(7) -0.0125(8) -0.0130(7)
C40 0.0205(8) 0.0156(7) 0.0207(8) 0.0024(6) -0.0066(6) -0.0047(6)
C41 0.0177(8) 0.0186(7) 0.0224(8) 0.0009(6) -0.0070(6) -0.0071(6)
C42 0.0222(8) 0.0190(7) 0.0232(8) 0.0009(6) -0.0075(7) -0.0100(6)
C43 0.0228(8) 0.0189(7) 0.0225(8) 0.0013(6) -0.0071(7) -0.0095(6)
C44 0.0216(8) 0.0158(7) 0.0225(8) 0.0021(6) -0.0077(6) -0.0072(6)
C45 0.0188(8) 0.0145(7) 0.0245(8) 0.0011(6) -0.0055(6) -0.0058(6)
C46 0.0187(8) 0.0170(7) 0.0213(8) 0.0023(6) -0.0055(6) -0.0047(6)
C47 0.0199(8) 0.0176(7) 0.0225(8) 0.0005(6) -0.0076(6) -0.0025(6)
C48 0.0190(8) 0.0175(7) 0.0246(8) 0.0038(6) -0.0085(7) -0.0034(6)
C49 0.0212(8) 0.0229(8) 0.0251(9) 0.0021(6) -0.0081(7) -0.0054(6)
C50 0.0234(8) 0.0232(8) 0.0244(9) 0.0055(6) -0.0100(7) -0.0067(7)
C51 0.0175(7) 0.0209(7) 0.0207(8) 0.0003(6) -0.0059(6) -0.0062(6)
C52 0.0212(8) 0.0168(7) 0.0335(10) 0.0010(7) -0.0120(7) -0.0042(6)
C53 0.0212(8) 0.0182(7) 0.0302(9) -0.0031(6) -0.0120(7) -0.0021(6)
C54 0.0329(11) 0.0267(9) 0.0501(13) 0.0019(9) -0.0126(9) -0.0124(8)
C55 0.0241(10) 0.0455(12) 0.0355(11) -0.0151(9) -0.0079(8) -0.0014(8)
C56 0.0252(9) 0.0271(8) 0.0279(9) 0.0041(7) -0.0141(7) -0.0124(7)
C57 0.0324(10) 0.0403(10) 0.0235(9) 0.0068(8) -0.0126(8) -0.0151(8)
C58 0.0343(11) 0.0436(11) 0.0249(10) -0.0032(8) -0.0067(8) -0.0140(9)
C59 0.0224(9) 0.0310(9) 0.0381(11) -0.0028(8) -0.0105(8) -0.0127(7)
C60 0.0397(11) 0.0282(9) 0.0375(11) 0.0008(8) -0.0250(9) -0.0083(8)
C61 0.0445(12) 0.0302(9) 0.0300(10) -0.0006(8) -0.0237(9) -0.0089(8)
C62 0.0315(11) 0.0345(11) 0.0534(14) -0.0100(10) -0.0146(10) -0.0090(9)

_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
S1 C16 1.7314(17) . ?
S1 C15 1.7760(17) . ?
S2 C17 1.7444(17) . ?
S2 C15 1.7790(17) . ?
S3 C21 1.7624(18) . ?
S3 C20 1.7693(17) . ?
S4 C22 1.7564(18) . ?
S4 C20 1.7724(17) . ?
S5 C21 1.7485(18) . ?
S5 C23 1.804(2) . ?
S6 C22 1.7644(18) . ?
S6 C24 1.800(2) . ?
S7 O1 1.4264(14) . ?
S7 O2 1.4287(14) . ?
S7 N1 1.6713(15) . ?
S7 C25 1.758(2) . ?
N1 C18 1.402(2) . ?
N1 C19 1.402(2) . ?
C1 C2 1.387(2) . ?
C1 C13 1.402(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.393(2) . ?
C4 C14 1.395(2) . ?
C5 C6 1.388(2) . ?
C5 C11 1.398(2) . ?
C6 C7 1.389(3) . ?
C7 C8 1.388(2) . ?
C8 C12 1.399(2) . ?
C9 C15 1.357(2) . ?
C9 C13 1.477(2) . ?
C9 C12 1.480(2) . ?
C10 C20 1.359(2) . ?
C10 C14 1.476(2) . ?
C10 C11 1.482(2) . ?
C11 C12 1.416(2) . ?
C13 C14 1.417(2) . ?
C16 C18 1.365(2) . ?
C16 C17 1.429(2) . ?
C17 C19 1.359(2) . ?
C21 C22 1.338(3) . ?
C25 C30 1.384(3) . ?
C25 C26 1.388(3) . ?
C26 C27 1.381(3) . ?
C27 C28 1.387(3) . ?
C28 C29 1.386(3) . ?
C28 C31 1.513(3) . ?
C29 C30 1.389(3) . ?
S8 C47 1.7443(18) . ?
S8 C46 1.7758(17) . ?
S9 C48 1.7377(18) . ?
S9 C46 1.7806(18) . ?
S10 C52 1.7543(18) . ?
S10 C51 1.7648(17) . ?
S11 C53 1.7569(18) . ?
S11 C51 1.7699(17) . ?
S12 C52 1.7527(18) . ?
S12 C54 1.808(2) . ?
S13 C53 1.7481(17) . ?
S13 C55 1.804(2) . ?
S14 O3 1.4290(14) . ?
S14 O4 1.4293(14) . ?
S14 N2 1.6668(15) . ?
S14 C56 1.7557(19) . ?
N2 C50 1.397(2) . ?
N2 C49 1.403(2) . ?
C32 C33 1.387(3) . ?
C32 C44 1.401(2) . ?
C33 C34 1.386(2) . ?
C34 C35 1.387(2) . ?
C35 C45 1.397(2) . ?
C36 C37 1.392(3) . ?
C36 C42 1.392(2) . ?
C37 C38 1.384(3) . ?
C38 C39 1.389(3) . ?
C39 C43 1.399(2) . ?
C40 C46 1.356(2) . ?
C40 C43 1.479(2) . ?
C40 C44 1.483(2) . ?
C41 C51 1.359(2) . ?
C41 C45 1.477(2) . ?
C41 C42 1.480(2) . ?
C42 C43 1.415(2) . ?
C44 C45 1.410(2) . ?
C47 C49 1.358(2) . ?
C47 C48 1.422(2) . ?
C48 C50 1.365(2) . ?
C52 C53 1.342(3) . ?
C56 C57 1.385(3) . ?
C56 C61 1.392(3) . ?
C57 C58 1.386(3) . ?
C58 C59 1.390(3) . ?
C59 C60 1.392(3) . ?
C59 C62 1.506(3) . ?
C60 C61 1.385(3) . ?

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
C16 S1 C15 95.23(8) . . ?
C17 S2 C15 95.03(8) . . ?
C21 S3 C20 96.22(8) . . ?
C22 S4 C20 96.08(8) . . ?
C21 S5 C23 101.02(9) . . ?
C22 S6 C24 100.48(9) . . ?
O1 S7 O2 120.92(9) . . ?
O1 S7 N1 106.35(8) . . ?
O2 S7 N1 104.95(8) . . ?
O1 S7 C25 108.95(9) . . ?
O2 S7 C25 110.21(9) . . ?
N1 S7 C25 104.01(8) . . ?
C18 N1 C19 109.66(14) . . ?
C18 N1 S7 121.94(12) . . ?
C19 N1 S7 123.30(13) . . ?
C2 C1 C13 121.09(15) . . ?
C1 C2 C3 119.64(16) . . ?
C2 C3 C4 119.93(16) . . ?
C3 C4 C14 121.28(15) . . ?
C6 C5 C11 120.68(16) . . ?
C5 C6 C7 120.21(16) . . ?
C8 C7 C6 119.92(16) . . ?
C7 C8 C12 120.84(16) . . ?
C15 C9 C13 122.73(15) . . ?
C15 C9 C12 122.99(15) . . ?
C13 C9 C12 114.02(14) . . ?
C20 C10 C14 123.00(15) . . ?
C20 C10 C11 122.53(15) . . ?
C14 C10 C11 114.35(14) . . ?
C5 C11 C12 119.24(15) . . ?
C5 C11 C10 123.25(15) . . ?
C12 C11 C10 117.45(14) . . ?
C8 C12 C11 119.11(15) . . ?
C8 C12 C9 123.39(15) . . ?
C11 C12 C9 117.42(14) . . ?
C1 C13 C14 119.27(15) . . ?
C1 C13 C9 123.37(14) . . ?
C14 C13 C9 117.36(14) . . ?
C4 C14 C13 118.71(15) . . ?
C4 C14 C10 123.63(14) . . ?
C13 C14 C10 117.66(14) . . ?
C9 C15 S1 122.47(13) . . ?
C9 C15 S2 122.52(13) . . ?
S1 C15 S2 114.96(9) . . ?
C18 C16 C17 108.31(15) . . ?
C18 C16 S1 134.45(14) . . ?
C17 C16 S1 117.14(12) . . ?
C19 C17 C16 108.61(15) . . ?
C19 C17 S2 134.82(14) . . ?
C16 C17 S2 116.50(12) . . ?
C16 C18 N1 106.63(15) . . ?
C17 C19 N1 106.71(15) . . ?
C10 C20 S3 124.24(13) . . ?
C10 C20 S4 123.85(13) . . ?
S3 C20 S4 111.79(9) . . ?
C22 C21 S5 124.92(14) . . ?
C22 C21 S3 116.68(13) . . ?
S5 C21 S3 118.25(11) . . ?
C21 C22 S4 117.20(13) . . ?
C21 C22 S6 126.24(14) . . ?
S4 C22 S6 116.55(11) . . ?
C30 C25 C26 120.60(19) . . ?
C30 C25 S7 119.98(15) . . ?
C26 C25 S7 119.42(15) . . ?
C27 C26 C25 119.41(19) . . ?
C26 C27 C28 121.26(19) . . ?
C29 C28 C27 118.25(19) . . ?
C29 C28 C31 120.8(2) . . ?
C27 C28 C31 120.9(2) . . ?
C28 C29 C30 121.6(2) . . ?
C25 C30 C29 118.9(2) . . ?
C47 S8 C46 94.84(8) . . ?
C48 S9 C46 94.73(8) . . ?
C52 S10 C51 96.46(8) . . ?
C53 S11 C51 96.29(8) . . ?
C52 S12 C54 100.36(9) . . ?
C53 S13 C55 102.71(9) . . ?
O3 S14 O4 121.08(9) . . ?
O3 S14 N2 106.79(8) . . ?
O4 S14 N2 104.72(8) . . ?
O3 S14 C56 108.38(9) . . ?
O4 S14 C56 109.68(9) . . ?
N2 S14 C56 104.96(8) . . ?
C50 N2 C49 110.07(15) . . ?
C50 N2 S14 123.90(13) . . ?
C49 N2 S14 123.82(13) . . ?
C33 C32 C44 120.53(16) . . ?
C34 C33 C32 120.30(16) . . ?
C33 C34 C35 119.84(17) . . ?
C34 C35 C45 120.86(16) . . ?
C37 C36 C42 120.61(17) . . ?
C38 C37 C36 120.07(17) . . ?
C37 C38 C39 120.21(17) . . ?
C38 C39 C43 120.51(17) . . ?
C46 C40 C43 122.48(16) . . ?
C46 C40 C44 123.39(15) . . ?
C43 C40 C44 113.89(14) . . ?
C51 C41 C45 121.64(15) . . ?
C51 C41 C42 123.95(15) . . ?
C45 C41 C42 114.22(14) . . ?
C36 C42 C43 119.34(16) . . ?
C36 C42 C41 123.41(16) . . ?
C43 C42 C41 117.23(15) . . ?
C39 C43 C42 119.19(16) . . ?
C39 C43 C40 123.23(16) . . ?
C42 C43 C40 117.58(15) . . ?
C32 C44 C45 119.20(16) . . ?
C32 C44 C40 123.68(15) . . ?
C45 C44 C40 117.04(15) . . ?
C35 C45 C44 119.25(15) . . ?
C35 C45 C41 122.68(15) . . ?
C44 C45 C41 118.00(15) . . ?
C40 C46 S8 123.10(13) . . ?
C40 C46 S9 122.44(13) . . ?
S8 C46 S9 114.38(9) . . ?
C49 C47 C48 108.90(16) . . ?
C49 C47 S8 134.46(14) . . ?
C48 C47 S8 116.63(13) . . ?
C50 C48 C47 108.46(15) . . ?
C50 C48 S9 134.69(14) . . ?
C47 C48 S9 116.84(13) . . ?
C47 C49 N2 106.20(15) . . ?
C48 C50 N2 106.31(15) . . ?
C41 C51 S10 123.25(13) . . ?
C41 C51 S11 123.99(13) . . ?
S10 C51 S11 112.61(9) . . ?
C53 C52 S12 126.01(13) . . ?
C53 C52 S10 117.13(13) . . ?
S12 C52 S10 116.82(11) . . ?
C52 C53 S13 122.87(14) . . ?
C52 C53 S11 117.05(13) . . ?
S13 C53 S11 120.07(11) . . ?
C57 C56 C61 120.47(18) . . ?
C57 C56 S14 120.15(14) . . ?
C61 C56 S14 119.33(15) . . ?
C56 C57 C58 119.36(18) . . ?
C57 C58 C59 121.27(19) . . ?
C58 C59 C60 118.44(18) . . ?
C58 C59 C62 121.21(19) . . ?
C60 C59 C62 120.34(19) . . ?
C61 C60 C59 121.14(19) . . ?
C60 C61 C56 119.32(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 S5 C21 C22 -123.68(18) . . . . ?
S5 C21 C22 S6 4.5(2) . . . . ?
C21 C22 S6 C24 78.99(19) . . . . ?
C18 N1 S7 C25 -66.73(16) . . . . ?
N1 S7 C25 C26 -62.05(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        29.06
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.062

#=============================================END

data_(33)
_database_code_CSD               197524

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
9-{pyrrolo[3,4-d]-1,3-dithiol-2-ylidene}-10-{4,5-bis(butylsulfanyl)-
1,3-dithiol-2-ylidene}-9,10-dihydroanthracene  
;
_chemical_name_common            ?
_chemical_melting_point          '221--222\% C'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H29 N S6'
_chemical_formula_weight         595.90

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.226(1)
_cell_length_b                   12.541(1)
_cell_length_c                   12.760(2)
_cell_angle_alpha                99.64(1)
_cell_angle_beta                 95.44(1)
_cell_angle_gamma                108.73(1)
_cell_volume                     1360.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    994
_cell_measurement_theta_min      12.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            amber
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7839
_exptl_absorpt_correction_T_max  0.9028
_exptl_absorpt_process_details   'XPREP (SHELXTL)'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.1000
0.00 0.00 1.00 0.1000
-1.00 0.00 0.00 0.1800
1.00 0.00 0.00 0.1800
0.00 1.00 0.00 0.1800
0.00 -1.00 0.00 0.1800
-1.00 1.00 0.00 0.2300
0.00 -1.00 -1.00 0.1400
0.00 1.00 1.00 0.1400
0.00 1.00 -1.00 0.2000
0.00 -1.00 1.00 0.2000
1.00 -1.00 0.00 0.2600

_exptl_special_details           
;The data collection nominally covered full sphere 
of reciprocal space, by a combination of 5 sets of \w scans;
each set at different \f and/or 2\q angles and each
scan (10 sec exposure) covering 0.3\% in \w. Crystal decay was
monitored by repeating 50 initial frames at the end of data
collection and comparing 206 duplicate reflections.
Crystal to detector distance 4.42 cm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16870
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         29.06
_reflns_number_total             7114
_reflns_number_gt                6268
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and 
is not relevant to the choice of reflections for refinement.  
C(23), C(24), C(25) and C(26) with their hydrogens are disordered 
between positions A and B, occupancies 91.0(4)% and 9.0(4)%. Bond lengths 
in both positions were restrained to similarity. Disordered H atoms 
riding, other H - refall. 
;

_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^)+(0.0468P)^2^+0.4770P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7114
_refine_ls_number_parameters     432
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.47516(4) 0.50781(3) 0.85912(3) 0.02301(8) Uani 1 1 d . . .
S2 S 0.21178(4) 0.55763(3) 0.95141(3) 0.02214(8) Uani 1 1 d . . .
S3 S 0.47304(4) 0.85141(3) 0.52063(2) 0.01853(8) Uani 1 1 d . . .
S4 S 0.22162(4) 0.91370(3) 0.60675(3) 0.01914(8) Uani 1 1 d . A .
S5 S 0.33813(4) 0.81890(3) 0.29028(3) 0.02331(8) Uani 1 1 d D . .
S6 S 0.04461(4) 0.89030(3) 0.38945(3) 0.02363(8) Uani 1 1 d . A .
N N 0.13658(18) 0.22540(11) 0.87137(11) 0.0335(3) Uani 1 1 d . . .
H1N H 0.084(3) 0.151(2) 0.8550(19) 0.054(7) Uiso 1 1 d . . .
C1 C 0.71958(16) 0.74469(12) 0.86554(11) 0.0210(3) Uani 1 1 d . . .
H1 H 0.722(2) 0.6992(15) 0.9164(14) 0.025(4) Uiso 1 1 d . . .
C2 C 0.85503(16) 0.79676(13) 0.82682(11) 0.0237(3) Uani 1 1 d . . .
H2 H 0.949(2) 0.7840(16) 0.8514(15) 0.029(5) Uiso 1 1 d . . .
C3 C 0.85402(16) 0.86637(13) 0.75298(11) 0.0234(3) Uani 1 1 d . . .
H3 H 0.947(2) 0.9049(16) 0.7249(14) 0.027(4) Uiso 1 1 d . . .
C4 C 0.71806(15) 0.88500(12) 0.71894(11) 0.0200(2) Uani 1 1 d . . .
H4 H 0.715(2) 0.9351(16) 0.6699(14) 0.027(4) Uiso 1 1 d . . .
C5 C 0.30394(15) 0.96844(11) 0.85611(11) 0.0195(2) Uani 1 1 d . . .
H5 H 0.307(2) 1.0189(15) 0.8089(14) 0.024(4) Uiso 1 1 d . . .
C6 C 0.24450(16) 0.98516(12) 0.95151(11) 0.0225(3) Uani 1 1 d . . .
H6 H 0.207(2) 1.0454(15) 0.9679(14) 0.024(4) Uiso 1 1 d . . .
C7 C 0.24545(16) 0.91378(12) 1.02350(11) 0.0224(3) Uani 1 1 d . . .
H7 H 0.211(2) 0.9258(15) 1.0878(15) 0.027(4) Uiso 1 1 d . . .
C8 C 0.30530(16) 0.82560(11) 1.00008(10) 0.0196(2) Uani 1 1 d . . .
H8 H 0.316(2) 0.7795(15) 1.0513(14) 0.021(4) Uiso 1 1 d . . .
C9 C 0.44021(15) 0.72005(11) 0.87996(10) 0.0166(2) Uani 1 1 d . . .
C10 C 0.44015(14) 0.86407(10) 0.73535(10) 0.0156(2) Uani 1 1 d . . .
C11 C 0.36426(14) 0.87990(11) 0.83104(10) 0.0159(2) Uani 1 1 d . . .
C12 C 0.36440(14) 0.80684(11) 0.90443(10) 0.0162(2) Uani 1 1 d . . .
C13 C 0.58237(15) 0.76365(11) 0.83274(10) 0.0169(2) Uani 1 1 d . . .
C14 C 0.58189(15) 0.83573(11) 0.75879(10) 0.0166(2) Uani 1 1 d . . .
C15 C 0.38435(15) 0.61089(11) 0.89623(10) 0.0181(2) Uani 1 1 d . . .
C16 C 0.31772(18) 0.39002(12) 0.86905(11) 0.0238(3) Uani 1 1 d . . .
C17 C 0.19236(17) 0.41320(12) 0.91129(11) 0.0231(3) Uani 1 1 d . . .
C18 C 0.2810(2) 0.27196(13) 0.84436(12) 0.0295(3) Uani 1 1 d . . .
H18 H 0.332(2) 0.2322(17) 0.8138(15) 0.029(5) Uiso 1 1 d . . .
C19 C 0.0798(2) 0.31001(13) 0.91144(13) 0.0297(3) Uani 1 1 d . . .
H19 H -0.012(3) 0.2956(18) 0.9280(17) 0.040(6) Uiso 1 1 d . . .
C20 C 0.38650(14) 0.87502(10) 0.63614(10) 0.0163(2) Uani 1 1 d . . .
C21 C 0.31850(15) 0.84735(11) 0.42642(10) 0.0184(2) Uani 1 1 d . A .
C22 C 0.20160(15) 0.87481(11) 0.46596(10) 0.0187(2) Uani 1 1 d . . .
C23A C 0.3140(3) 0.66683(14) 0.26955(13) 0.0245(4) Uani 0.911(4) 1 d PD A 1
H231 H 0.3210 0.6385 0.1938 0.032 Uiso 0.911(4) 1 d PR A 1
H232 H 0.3996 0.6577 0.3157 0.032 Uiso 0.911(4) 1 d PR A 1
C24A C 0.1606(2) 0.59479(14) 0.29618(13) 0.0257(4) Uani 0.911(4) 1 d PD A 1
H241 H 0.1565 0.6204 0.3731 0.033 Uiso 0.911(4) 1 d PR A 1
H242 H 0.0755 0.6080 0.2533 0.033 Uiso 0.911(4) 1 d PR A 1
C25A C 0.1355(2) 0.46592(15) 0.27312(14) 0.0302(4) Uani 0.911(4) 1 d PD A 1
H251 H 0.1272 0.4379 0.1949 0.039 Uiso 0.911(4) 1 d PR A 1
H252 H 0.2257 0.4530 0.3099 0.039 Uiso 0.911(4) 1 d PR A 1
C26A C -0.0113(3) 0.3979(2) 0.31138(17) 0.0343(5) Uani 0.911(4) 1 d PD A 1
H261 H -0.0049 0.4275 0.3882 0.052 Uiso 0.911(4) 1 d PR A 1
H262 H -0.0217 0.3165 0.2993 0.052 Uiso 0.911(4) 1 d PR A 1
H263 H -0.1015 0.4062 0.2714 0.052 Uiso 0.911(4) 1 d PR A 1
C23B C 0.388(2) 0.6860(13) 0.2811(15) 0.026(4) Uiso 0.089(4) 1 d PD A 2
H233 H 0.3923 0.6580 0.2045 0.034 Uiso 0.089(4) 1 calc PR A 2
H234 H 0.4948 0.7082 0.3208 0.034 Uiso 0.089(4) 1 calc PR A 2
C24B C 0.2864(17) 0.5854(13) 0.3214(13) 0.027(4) Uiso 0.089(4) 1 d PD A 2
H243 H 0.2753 0.6129 0.3964 0.035 Uiso 0.089(4) 1 d PR A 2
H244 H 0.3398 0.5286 0.3224 0.035 Uiso 0.089(4) 1 d PR A 2
C25B C 0.1264(17) 0.5248(17) 0.2564(14) 0.029(4) Uiso 0.089(4) 1 d PD A 2
H253 H 0.0761 0.5823 0.2484 0.038 Uiso 0.089(4) 1 d PR A 2
H254 H 0.1357 0.4882 0.1837 0.038 Uiso 0.089(4) 1 d PR A 2
C26B C 0.027(3) 0.4350(19) 0.3080(18) 0.027(5) Uiso 0.089(4) 1 d PD A 2
H26A H -0.0751 0.3979 0.2635 0.041 Uiso 0.089(4) 1 calc PR A 2
H26B H 0.0163 0.4711 0.3796 0.041 Uiso 0.089(4) 1 calc PR A 2
H26C H 0.0762 0.3771 0.3147 0.041 Uiso 0.089(4) 1 calc PR A 2
C27 C -0.12088(16) 0.80517(13) 0.44279(12) 0.0241(3) Uani 1 1 d . . .
H271 H -0.112(2) 0.8379(16) 0.5190(15) 0.027(4) Uiso 1 1 d . . .
H272 H -0.208(2) 0.8174(17) 0.4063(16) 0.033(5) Uiso 1 1 d . . .
C28 C -0.14636(17) 0.67752(13) 0.42061(12) 0.0262(3) Uani 1 1 d . A .
H281 H -0.059(2) 0.6651(16) 0.4554(15) 0.030(5) Uiso 1 1 d . . .
H282 H -0.150(2) 0.6493(15) 0.3424(15) 0.025(4) Uiso 1 1 d . . .
C29 C -0.29430(19) 0.60935(15) 0.45801(15) 0.0324(3) Uani 1 1 d . . .
H291 H -0.384(2) 0.6257(18) 0.4230(16) 0.041(5) Uiso 1 1 d . . .
H292 H -0.288(3) 0.6365(19) 0.5353(18) 0.046(6) Uiso 1 1 d . . .
C30 C -0.3251(2) 0.48024(16) 0.43428(17) 0.0383(4) Uani 1 1 d . A .
H301 H -0.339(3) 0.447(2) 0.360(2) 0.057(7) Uiso 1 1 d . . .
H302 H -0.419(3) 0.4367(19) 0.4583(18) 0.047(6) Uiso 1 1 d . . .
H303 H -0.237(3) 0.461(2) 0.4669(19) 0.055(6) Uiso 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 0.02923(18) 0.02090(16) 0.02416(17) 0.00780(13) 0.00705(13) 0.01337(14)
S2 0.02320(17) 0.01996(16) 0.02538(17) 0.00924(13) 0.00710(13) 0.00713(13)
S3 0.01955(15) 0.02231(15) 0.01569(14) 0.00568(12) 0.00404(11) 0.00863(12)
S4 0.01860(15) 0.02501(16) 0.01652(15) 0.00637(12) 0.00289(11) 0.01008(12)
S5 0.03188(19) 0.02410(16) 0.01550(15) 0.00623(12) 0.00481(12) 0.01036(14)
S6 0.01982(16) 0.02954(18) 0.02220(16) 0.01247(13) 0.00059(12) 0.00663(13)
N 0.0429(8) 0.0185(6) 0.0312(7) 0.0062(5) -0.0094(6) 0.0037(5)
C1 0.0227(6) 0.0243(6) 0.0178(6) 0.0054(5) 0.0012(5) 0.0107(5)
C2 0.0196(6) 0.0298(7) 0.0237(6) 0.0046(5) 0.0015(5) 0.0121(6)
C3 0.0185(6) 0.0300(7) 0.0225(6) 0.0066(5) 0.0059(5) 0.0081(5)
C4 0.0193(6) 0.0231(6) 0.0180(6) 0.0058(5) 0.0041(5) 0.0065(5)
C5 0.0205(6) 0.0165(6) 0.0205(6) 0.0036(5) 0.0015(5) 0.0058(5)
C6 0.0230(7) 0.0194(6) 0.0244(6) -0.0006(5) 0.0030(5) 0.0092(5)
C7 0.0230(6) 0.0234(6) 0.0175(6) -0.0011(5) 0.0055(5) 0.0054(5)
C8 0.0217(6) 0.0202(6) 0.0159(6) 0.0042(5) 0.0041(5) 0.0054(5)
C9 0.0187(6) 0.0187(6) 0.0131(5) 0.0042(4) 0.0016(4) 0.0074(5)
C10 0.0158(5) 0.0149(5) 0.0164(5) 0.0050(4) 0.0034(4) 0.0045(4)
C11 0.0145(5) 0.0159(5) 0.0150(5) 0.0020(4) 0.0007(4) 0.0034(4)
C12 0.0154(5) 0.0162(5) 0.0153(5) 0.0022(4) 0.0011(4) 0.0041(4)
C13 0.0186(6) 0.0179(6) 0.0148(5) 0.0028(4) 0.0022(4) 0.0072(5)
C14 0.0178(6) 0.0168(5) 0.0146(5) 0.0022(4) 0.0013(4) 0.0061(5)
C15 0.0205(6) 0.0200(6) 0.0157(5) 0.0054(5) 0.0029(5) 0.0088(5)
C16 0.0322(7) 0.0193(6) 0.0198(6) 0.0061(5) -0.0004(5) 0.0092(5)
C17 0.0274(7) 0.0194(6) 0.0211(6) 0.0076(5) -0.0026(5) 0.0061(5)
C18 0.0425(9) 0.0208(7) 0.0240(7) 0.0045(6) -0.0022(6) 0.0114(6)
C19 0.0296(8) 0.0246(7) 0.0308(8) 0.0116(6) -0.0052(6) 0.0038(6)
C20 0.0160(6) 0.0156(5) 0.0177(6) 0.0047(4) 0.0036(4) 0.0052(4)
C21 0.0216(6) 0.0181(6) 0.0151(5) 0.0058(5) 0.0014(5) 0.0054(5)
C22 0.0191(6) 0.0197(6) 0.0160(5) 0.0066(5) 0.0005(5) 0.0042(5)
C23A 0.0325(11) 0.0234(7) 0.0189(7) 0.0026(6) 0.0033(6) 0.0127(7)
C24A 0.0291(8) 0.0232(8) 0.0262(8) 0.0051(6) 0.0019(6) 0.0118(6)
C25A 0.0386(10) 0.0232(8) 0.0304(8) 0.0054(7) 0.0060(7) 0.0129(7)
C26A 0.0401(12) 0.0259(10) 0.0349(10) 0.0056(8) 0.0075(9) 0.0084(9)
C27 0.0189(6) 0.0303(7) 0.0236(7) 0.0092(6) 0.0035(5) 0.0072(5)
C28 0.0212(7) 0.0304(7) 0.0268(7) 0.0099(6) 0.0024(5) 0.0068(6)
C29 0.0223(7) 0.0342(8) 0.0408(9) 0.0146(7) 0.0066(6) 0.0059(6)
C30 0.0302(8) 0.0329(8) 0.0496(11) 0.0149(8) 0.0065(8) 0.0049(7)

_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
S1 C16 1.7400(15) . ?
S1 C15 1.7785(13) . ?
S2 C17 1.7431(14) . ?
S2 C15 1.7787(14) . ?
S3 C21 1.7574(13) . ?
S3 C20 1.7681(13) . ?
S4 C22 1.7564(13) . ?
S4 C20 1.7654(13) . ?
S5 C21 1.7526(13) . ?
S5 C23A 1.8176(16) . ?
S5 C23B 1.857(14) . ?
S6 C22 1.7507(13) . ?
S6 C27 1.8242(15) . ?
N C19 1.374(2) . ?
N C18 1.375(2) . ?
C1 C2 1.390(2) . ?
C1 C13 1.4002(18) . ?
C2 C3 1.389(2) . ?
C3 C4 1.3912(19) . ?
C4 C14 1.3952(18) . ?
C5 C6 1.3934(19) . ?
C5 C11 1.3989(18) . ?
C6 C7 1.387(2) . ?
C7 C8 1.3892(19) . ?
C8 C12 1.3980(18) . ?
C9 C15 1.3584(18) . ?
C9 C13 1.4771(18) . ?
C9 C12 1.4792(17) . ?
C10 C20 1.3600(17) . ?
C10 C14 1.4785(17) . ?
C10 C11 1.4801(17) . ?
C11 C12 1.4157(17) . ?
C13 C14 1.4124(17) . ?
C16 C18 1.381(2) . ?
C16 C17 1.412(2) . ?
C17 C19 1.375(2) . ?
C21 C22 1.3490(19) . ?
C23A C24A 1.519(3) . ?
C24A C25A 1.530(2) . ?
C25A C26A 1.525(3) . ?
C23B C24B 1.514(16) . ?
C24B C25B 1.511(16) . ?
C25B C26B 1.497(17) . ?
C27 C28 1.514(2) . ?
C28 C29 1.527(2) . ?
C29 C30 1.523(2) . ?

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
C16 S1 C15 94.86(7) . . ?
C17 S2 C15 94.83(7) . . ?
C21 S3 C20 96.38(6) . . ?
C22 S4 C20 96.63(6) . . ?
C21 S5 C23A 100.53(7) . . ?
C21 S5 C23B 101.0(6) . . ?
C23A S5 C23B 20.1(6) . . ?
C22 S6 C27 102.54(6) . . ?
C19 N C18 111.13(13) . . ?
C2 C1 C13 120.70(12) . . ?
C3 C2 C1 119.88(13) . . ?
C2 C3 C4 119.97(13) . . ?
C3 C4 C14 121.00(12) . . ?
C6 C5 C11 120.99(12) . . ?
C7 C6 C5 119.93(13) . . ?
C6 C7 C8 119.87(13) . . ?
C7 C8 C12 121.09(12) . . ?
C15 C9 C13 123.08(12) . . ?
C15 C9 C12 124.19(12) . . ?
C13 C9 C12 112.71(11) . . ?
C20 C10 C14 123.16(11) . . ?
C20 C10 C11 123.89(11) . . ?
C14 C10 C11 112.94(10) . . ?
C5 C11 C12 118.95(12) . . ?
C5 C11 C10 123.20(11) . . ?
C12 C11 C10 117.67(11) . . ?
C8 C12 C11 119.17(12) . . ?
C8 C12 C9 122.93(11) . . ?
C11 C12 C9 117.68(11) . . ?
C1 C13 C14 119.40(12) . . ?
C1 C13 C9 122.59(11) . . ?
C14 C13 C9 117.77(11) . . ?
C4 C14 C13 119.02(12) . . ?
C4 C14 C10 122.93(11) . . ?
C13 C14 C10 117.79(11) . . ?
C9 C15 S1 122.29(10) . . ?
C9 C15 S2 123.15(10) . . ?
S1 C15 S2 114.52(7) . . ?
C18 C16 C17 107.77(14) . . ?
C18 C16 S1 135.09(13) . . ?
C17 C16 S1 117.15(11) . . ?
C19 C17 C16 108.38(14) . . ?
C19 C17 S2 134.82(13) . . ?
C16 C17 S2 116.80(11) . . ?
N C18 C16 106.40(15) . . ?
N C19 C17 106.31(15) . . ?
C10 C20 S4 124.20(10) . . ?
C10 C20 S3 124.03(10) . . ?
S4 C20 S3 111.77(7) . . ?
C22 C21 S5 126.14(10) . . ?
C22 C21 S3 116.90(10) . . ?
S5 C21 S3 116.76(8) . . ?
C21 C22 S6 125.55(10) . . ?
C21 C22 S4 116.40(10) . . ?
S6 C22 S4 117.64(8) . . ?
C24A C23A S5 112.51(12) . . ?
C23A C24A C25A 112.83(14) . . ?
C26A C25A C24A 111.26(15) . . ?
C24B C23B S5 119.3(13) . . ?
C25B C24B C23B 115.4(14) . . ?
C26B C25B C24B 112.0(15) . . ?
C28 C27 S6 113.84(10) . . ?
C27 C28 C29 111.56(13) . . ?
C30 C29 C28 112.76(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26A C25A C24A C23A 174.22(15) . . . . ?
C25A C24A C23A S5 176.87(11) . . . . ?
C24A C23A S5 C21 57.43(13) . . . . ?
C23A S5 C21 C22 -113.02(14) . . . . ?
S5 C21 C22 S6 -1.08(19) . . . . ?
C21 C22 S6 C27 131.87(13) . . . . ?
C22 S6 C27 C28 -65.80(12) . . . . ?
S6 C27 C28 C29 -174.89(11) . . . . ?
C27 C28 C29 C30 178.61(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        29.06
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.063

#==============================================END

data_(34)
_database_code_CSD               197525

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
9-{N-methylpyrrolo[3,4-d]-1,3-dithiol-2-ylidene}-10-{4,5-
bis(butylsulfanyl)-1,3-dithiol-2-ylidene}-9,10-dihydroanthracene
;
_chemical_name_common            ?
_chemical_melting_point          '214--215\% C'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H31 N S6'
_chemical_formula_weight         609.93

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                   12.276(3)
_cell_length_b                   9.688(2)
_cell_length_c                   25.605(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.73(1)
_cell_angle_gamma                90.00
_cell_volume                     2992.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    415
_cell_measurement_theta_min      12.0
_cell_measurement_theta_max      20.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8476
_exptl_absorpt_correction_T_max  0.9149
_exptl_absorpt_process_details   'XPREP (SHELXTL, 1997)'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -2.00 -1.00 0.1000
0.00 1.00 0.00 0.1000
-1.00 0.00 1.00 0.1400
1.00 0.00 -1.00 0.1400
0.00 0.00 -1.00 0.1800
0.00 0.00 1.00 0.1800
1.00 0.00 -4.00 0.1400
-1.00 0.00 -1.00 0.2400

_exptl_special_details           
;The data collection nominally covered full sphere 
of reciprocal space, by a combination of 5 sets of \w scans; 
each set at different \f and/or 2\q angles and each 
scan (20 sec exposure) covering 0.3\% in \w. Crystal to 
detector distance 4.54 cm.  
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35752
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         29.19
_reflns_number_total             7991
_reflns_number_gt                5753
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  
C(23) and C(24) and the H atoms at them and C(25) are disordered 
between positions A and B with ocupancies 2/3 ans 1/3. Methyl groups 
as rotating bodies, other H atoms - riding. 
;

_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^)+(0.0516P)^2^+1.5583P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7991
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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 0.56009(6) 0.95497(6) 0.67125(3) 0.06389(18) Uani 1 1 d . . .
S2 S 0.56554(5) 0.67583(7) 0.72058(3) 0.06125(17) Uani 1 1 d . . .
S3 S 0.13789(5) 0.75594(7) 0.48078(2) 0.06031(17) Uani 1 1 d . . .
S4 S 0.15084(5) 0.47973(6) 0.52732(2) 0.05435(15) Uani 1 1 d . A .
S5 S 0.11825(6) 0.65830(11) 0.36882(3) 0.0866(3) Uani 1 1 d . . .
S6 S 0.12222(6) 0.33670(10) 0.42154(3) 0.0823(2) Uani 1 1 d . A .
N N 0.86266(18) 0.8015(3) 0.70503(9) 0.0713(6) Uani 1 1 d . . .
C1 C 0.3164(2) 1.0475(2) 0.64843(10) 0.0578(6) Uani 1 1 d . . .
H1 H 0.3757 1.0776 0.6739 0.069 Uiso 1 1 d R . .
C2 C 0.2432(3) 1.1434(2) 0.62101(12) 0.0693(7) Uani 1 1 d . . .
H2 H 0.2547 1.2369 0.6279 0.083 Uiso 1 1 d R . .
C3 C 0.1539(2) 1.1010(3) 0.58397(13) 0.0723(8) Uani 1 1 d . . .
H3 H 0.1051 1.1659 0.5661 0.087 Uiso 1 1 d R . .
C4 C 0.1372(2) 0.9625(3) 0.57293(11) 0.0602(6) Uani 1 1 d . . .
H4 H 0.0760 0.9344 0.5482 0.072 Uiso 1 1 d R . .
C5 C 0.15510(18) 0.5174(2) 0.64719(9) 0.0495(5) Uani 1 1 d . . .
H5 H 0.0963 0.4906 0.6208 0.059 Uiso 1 1 d R . .
C6 C 0.1779(2) 0.4446(2) 0.69456(10) 0.0570(6) Uani 1 1 d . . .
H6 H 0.1352 0.3686 0.6997 0.068 Uiso 1 1 d R . .
C7 C 0.2641(2) 0.4851(2) 0.73379(10) 0.0577(6) Uani 1 1 d . . .
H7 H 0.2797 0.4357 0.7653 0.069 Uiso 1 1 d R . .
C8 C 0.3275(2) 0.6005(2) 0.72667(8) 0.0515(5) Uani 1 1 d . . .
H8 H 0.3842 0.6284 0.7539 0.062 Uiso 1 1 d R . .
C9 C 0.37139(18) 0.7981(2) 0.66911(8) 0.0437(4) Uani 1 1 d . . .
C10 C 0.19513(15) 0.7141(2) 0.58918(8) 0.0426(4) Uani 1 1 d . . .
C11 C 0.21960(16) 0.6311(2) 0.63854(8) 0.0410(4) Uani 1 1 d . . .
C12 C 0.30723(17) 0.67372(19) 0.67882(8) 0.0426(4) Uani 1 1 d . . .
C13 C 0.30141(18) 0.9063(2) 0.63811(8) 0.0456(4) Uani 1 1 d . . .
C14 C 0.21130(17) 0.8634(2) 0.59897(8) 0.0457(4) Uani 1 1 d . . .
C15 C 0.48247(19) 0.8090(2) 0.68530(8) 0.0480(5) Uani 1 1 d . . .
C16 C 0.6897(2) 0.8752(3) 0.68815(10) 0.0599(6) Uani 1 1 d . . .
C17 C 0.6917(2) 0.7428(3) 0.71031(9) 0.0577(6) Uani 1 1 d . . .
C18 C 0.7968(2) 0.9102(3) 0.68518(12) 0.0719(7) Uani 1 1 d . . .
H18 H 0.8197 0.9925 0.6723 0.086 Uiso 1 1 d R . .
C19 C 0.7992(2) 0.6985(3) 0.72037(10) 0.0677(7) Uani 1 1 d . . .
H19 H 0.8246 0.6141 0.7350 0.081 Uiso 1 1 d R . .
C20 C 0.16473(16) 0.6587(2) 0.54025(8) 0.0448(4) Uani 1 1 d . . .
C21 C 0.13627(18) 0.6170(3) 0.43710(9) 0.0609(6) Uani 1 1 d . A .
C22 C 0.14140(17) 0.4903(3) 0.45796(9) 0.0579(6) Uani 1 1 d . . .
C23A C 0.2538(4) 0.7236(6) 0.36487(17) 0.0770(12) Uani 0.67 1 d P A 1
H231 H 0.2532 0.7561 0.3291 0.100 Uiso 0.67 1 d PR A 1
H232 H 0.2704 0.8017 0.3886 0.100 Uiso 0.67 1 d PR A 1
C24A C 0.3442(3) 0.6176(5) 0.37959(19) 0.0715(11) Uani 0.67 1 d P A 1
H241 H 0.3252 0.5372 0.3573 0.093 Uiso 0.67 1 d PR A 1
H242 H 0.3477 0.5893 0.4161 0.093 Uiso 0.67 1 d PR A 1
C23B C 0.2533(9) 0.6240(13) 0.3536(4) 0.086(3) Uiso 0.33 1 d P A 2
H233 H 0.2724 0.5283 0.3616 0.111 Uiso 0.33 1 d PR A 2
H234 H 0.2498 0.6378 0.3159 0.111 Uiso 0.33 1 d PR A 2
C24B C 0.3458(8) 0.7174(11) 0.3848(4) 0.076(2) Uiso 0.33 1 d P A 2
H243 H 0.3462 0.7102 0.4225 0.098 Uiso 0.33 1 d PR A 2
H244 H 0.3320 0.8127 0.3742 0.098 Uiso 0.33 1 d PR A 2
C25 C 0.4590(3) 0.6683(4) 0.37325(18) 0.1060(12) Uani 1 1 d . . .
H251 H 0.4425 0.6414 0.3366 0.138 Uiso 0.67 1 d PR A 1
H252 H 0.5004 0.7523 0.3741 0.138 Uiso 0.67 1 d PR A 1
H253 H 0.4738 0.7564 0.3902 0.138 Uiso 0.33 1 d PR A 2
H254 H 0.4617 0.6784 0.3364 0.138 Uiso 0.33 1 d PR A 2
C26 C 0.5406(3) 0.5686(5) 0.3976(2) 0.1245(15) Uani 1 1 d . A .
H261 H 0.5489 0.5742 0.4354 0.187 Uiso 1 1 d R . .
H262 H 0.6102 0.5873 0.3876 0.187 Uiso 1 1 d R . .
H263 H 0.5161 0.4779 0.3860 0.187 Uiso 1 1 d R . .
C27 C 0.2307(3) 0.2252(3) 0.45595(12) 0.0763(8) Uani 1 1 d . . .
H271 H 0.2258 0.2213 0.4931 0.099 Uiso 1 1 d R A .
H272 H 0.2184 0.1328 0.4416 0.099 Uiso 1 1 d R . .
C28 C 0.3462(2) 0.2705(3) 0.45122(12) 0.0767(8) Uani 1 1 d . A .
H281 H 0.3614 0.3590 0.4686 0.100 Uiso 1 1 d R . .
H282 H 0.3495 0.2825 0.4141 0.100 Uiso 1 1 d R . .
C29 C 0.4348(3) 0.1694(4) 0.47581(16) 0.1012(11) Uani 1 1 d . . .
H291 H 0.4316 0.1573 0.5130 0.132 Uiso 1 1 d R A .
H292 H 0.4198 0.0808 0.4585 0.132 Uiso 1 1 d R . .
C30 C 0.5489(3) 0.2154(6) 0.47151(19) 0.1325(17) Uani 1 1 d . A .
H301 H 0.5528 0.2270 0.4348 0.199 Uiso 1 1 d R . .
H302 H 0.6016 0.1471 0.4870 0.199 Uiso 1 1 d R . .
H303 H 0.5654 0.3014 0.4898 0.199 Uiso 1 1 d R . .
C31 C 0.9827(3) 0.7964(4) 0.70980(14) 0.0938(11) Uani 1 1 d . . .
H311 H 1.0175 0.8344 0.7434 0.136(9) Uiso 1 1 d R . .
H312 H 1.0039 0.8490 0.6817 0.136(9) Uiso 1 1 d R . .
H313 H 1.0056 0.7024 0.7075 0.136(9) Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0639(4) 0.0432(3) 0.0788(4) -0.0014(3) -0.0016(3) -0.0060(3)
S2 0.0640(4) 0.0584(3) 0.0544(3) 0.0101(3) -0.0071(3) 0.0042(3)
S3 0.0532(3) 0.0765(4) 0.0488(3) 0.0170(3) 0.0030(2) 0.0075(3)
S4 0.0538(3) 0.0580(3) 0.0495(3) -0.0017(2) 0.0048(2) 0.0035(2)
S5 0.0573(4) 0.1523(8) 0.0453(3) 0.0125(4) -0.0030(3) -0.0029(4)
S6 0.0623(4) 0.1087(6) 0.0701(4) -0.0315(4) -0.0026(3) 0.0005(4)
N 0.0581(12) 0.0865(16) 0.0632(13) -0.0211(12) -0.0045(10) 0.0001(12)
C1 0.0744(16) 0.0386(10) 0.0651(14) 0.0005(10) 0.0251(12) 0.0073(10)
C2 0.088(2) 0.0353(11) 0.093(2) 0.0100(12) 0.0378(16) 0.0167(12)
C3 0.0698(17) 0.0534(14) 0.098(2) 0.0279(14) 0.0272(15) 0.0246(13)
C4 0.0528(13) 0.0582(13) 0.0712(15) 0.0220(12) 0.0155(11) 0.0184(11)
C5 0.0484(11) 0.0476(11) 0.0548(12) 0.0045(9) 0.0159(9) 0.0056(9)
C6 0.0661(15) 0.0459(11) 0.0654(14) 0.0125(10) 0.0285(12) 0.0034(10)
C7 0.0775(16) 0.0509(12) 0.0505(12) 0.0167(10) 0.0271(12) 0.0130(11)
C8 0.0693(14) 0.0482(11) 0.0385(10) 0.0031(9) 0.0140(9) 0.0094(10)
C9 0.0583(12) 0.0364(9) 0.0364(9) -0.0004(7) 0.0088(8) 0.0057(8)
C10 0.0340(9) 0.0451(10) 0.0495(11) 0.0093(8) 0.0100(8) 0.0073(8)
C11 0.0441(10) 0.0386(9) 0.0431(10) 0.0048(8) 0.0156(8) 0.0105(8)
C12 0.0537(11) 0.0371(9) 0.0394(10) 0.0015(8) 0.0150(8) 0.0107(8)
C13 0.0557(12) 0.0373(9) 0.0477(11) 0.0043(8) 0.0197(9) 0.0096(9)
C14 0.0462(11) 0.0445(10) 0.0496(11) 0.0101(9) 0.0175(9) 0.0105(8)
C15 0.0634(13) 0.0389(10) 0.0384(10) -0.0019(8) 0.0010(9) 0.0020(9)
C16 0.0614(14) 0.0569(13) 0.0556(13) -0.0139(11) -0.0044(11) -0.0047(11)
C17 0.0604(13) 0.0613(13) 0.0444(11) -0.0091(10) -0.0077(10) 0.0018(11)
C18 0.0705(17) 0.0689(16) 0.0708(17) -0.0168(14) -0.0010(13) -0.0114(14)
C19 0.0686(16) 0.0748(17) 0.0524(13) -0.0082(12) -0.0082(11) 0.0056(13)
C20 0.0336(9) 0.0532(11) 0.0473(11) 0.0085(9) 0.0067(8) 0.0060(8)
C21 0.0390(11) 0.0982(19) 0.0435(11) 0.0040(12) 0.0023(8) 0.0001(12)
C22 0.0359(10) 0.0873(18) 0.0485(12) -0.0082(12) 0.0026(9) 0.0008(11)
C23A 0.084(3) 0.096(3) 0.052(2) 0.021(2) 0.015(2) 0.001(3)
C24A 0.059(2) 0.081(3) 0.076(3) -0.004(2) 0.0178(19) -0.006(2)
C25 0.092(3) 0.114(3) 0.121(3) 0.016(2) 0.044(2) 0.004(2)
C26 0.090(3) 0.131(4) 0.151(4) -0.038(3) 0.018(3) -0.002(3)
C27 0.0812(19) 0.0766(18) 0.0736(18) -0.0138(15) 0.0204(15) -0.0037(15)
C28 0.0717(17) 0.093(2) 0.0659(16) -0.0086(15) 0.0141(13) 0.0016(15)
C29 0.088(2) 0.120(3) 0.095(2) -0.011(2) 0.0149(19) 0.026(2)
C30 0.075(2) 0.200(5) 0.119(3) -0.025(3) 0.011(2) 0.027(3)
C31 0.0621(18) 0.123(3) 0.090(2) -0.026(2) -0.0015(15) 0.0021(18)

_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
S1 C16 1.749(3) . ?
S1 C15 1.779(2) . ?
S2 C17 1.744(3) . ?
S2 C15 1.783(2) . ?
S3 C21 1.748(3) . ?
S3 C20 1.769(2) . ?
S4 C22 1.761(2) . ?
S4 C20 1.767(2) . ?
S5 C21 1.767(2) . ?
S5 C23A 1.801(5) . ?
S5 C23B 1.803(11) . ?
S6 C22 1.749(3) . ?
S6 C27 1.811(3) . ?
N C19 1.367(4) . ?
N C18 1.367(4) . ?
N C31 1.457(4) . ?
C1 C2 1.389(3) . ?
C1 C13 1.399(3) . ?
C2 C3 1.372(4) . ?
C3 C4 1.379(4) . ?
C4 C14 1.403(3) . ?
C5 C6 1.386(3) . ?
C5 C11 1.398(3) . ?
C6 C7 1.373(4) . ?
C7 C8 1.393(3) . ?
C8 C12 1.398(3) . ?
C9 C15 1.354(3) . ?
C9 C12 1.486(3) . ?
C9 C13 1.487(3) . ?
C10 C20 1.350(3) . ?
C10 C14 1.475(3) . ?
C10 C11 1.481(3) . ?
C11 C12 1.407(3) . ?
C13 C14 1.410(3) . ?
C16 C18 1.373(4) . ?
C16 C17 1.401(4) . ?
C17 C19 1.366(4) . ?
C21 C22 1.335(4) . ?
C23A C24A 1.507(7) . ?
C24A C25 1.529(5) . ?
C23B C24B 1.552(14) . ?
C24B C25 1.548(10) . ?
C25 C26 1.446(6) . ?
C27 C28 1.511(4) . ?
C28 C29 1.510(5) . ?
C29 C30 1.494(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
C16 S1 C15 95.49(12) . . ?
C17 S2 C15 95.42(12) . . ?
C21 S3 C20 96.81(12) . . ?
C22 S4 C20 96.77(12) . . ?
C21 S5 C23A 100.86(16) . . ?
C21 S5 C23B 102.8(4) . . ?
C23A S5 C23B 32.5(4) . . ?
C22 S6 C27 103.56(13) . . ?
C19 N C18 109.9(2) . . ?
C19 N C31 125.0(3) . . ?
C18 N C31 125.2(3) . . ?
C2 C1 C13 120.5(3) . . ?
C3 C2 C1 120.6(2) . . ?
C2 C3 C4 120.1(2) . . ?
C3 C4 C14 120.7(3) . . ?
C6 C5 C11 120.8(2) . . ?
C7 C6 C5 119.8(2) . . ?
C6 C7 C8 120.4(2) . . ?
C7 C8 C12 120.6(2) . . ?
C15 C9 C12 123.19(18) . . ?
C15 C9 C13 123.87(19) . . ?
C12 C9 C13 112.91(18) . . ?
C20 C10 C14 123.54(19) . . ?
C20 C10 C11 123.59(19) . . ?
C14 C10 C11 112.83(18) . . ?
C5 C11 C12 119.57(18) . . ?
C5 C11 C10 122.15(19) . . ?
C12 C11 C10 118.19(18) . . ?
C8 C12 C11 118.73(19) . . ?
C8 C12 C9 123.0(2) . . ?
C11 C12 C9 118.19(17) . . ?
C1 C13 C14 118.7(2) . . ?
C1 C13 C9 123.1(2) . . ?
C14 C13 C9 118.06(18) . . ?
C4 C14 C13 119.3(2) . . ?
C4 C14 C10 122.4(2) . . ?
C13 C14 C10 118.21(17) . . ?
C9 C15 S1 123.17(16) . . ?
C9 C15 S2 123.18(16) . . ?
S1 C15 S2 113.61(13) . . ?
C18 C16 C17 107.7(2) . . ?
C18 C16 S1 135.5(2) . . ?
C17 C16 S1 116.8(2) . . ?
C19 C17 C16 107.9(2) . . ?
C19 C17 S2 135.1(2) . . ?
C16 C17 S2 116.90(19) . . ?
N C18 C16 107.2(3) . . ?
C17 C19 N 107.4(3) . . ?
C10 C20 S4 124.35(16) . . ?
C10 C20 S3 124.20(17) . . ?
S4 C20 S3 111.42(12) . . ?
C22 C21 S3 117.25(18) . . ?
C22 C21 S5 126.3(2) . . ?
S3 C21 S5 116.30(17) . . ?
C21 C22 S6 125.27(19) . . ?
C21 C22 S4 116.5(2) . . ?
S6 C22 S4 117.72(16) . . ?
C24A C23A S5 113.0(3) . . ?
C23A C24A C25 113.8(4) . . ?
C24B C23B S5 113.3(8) . . ?
C25 C24B C23B 108.7(8) . . ?
C26 C25 C24A 108.5(4) . . ?
C26 C25 C24B 134.2(5) . . ?
C24A C25 C24B 37.0(4) . . ?
C28 C27 S6 113.8(2) . . ?
C29 C28 C27 113.1(3) . . ?
C30 C29 C28 112.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 C25 C24A C23A 169.5(4) . . . . ?
C25 C24A C23A S5 176.5(3) . . . . ?
C24A C23A S5 C21 61.9(4) . . . . ?
C23A S5 C21 C22 -109.1(3) . . . . ?
S5 C21 C22 S6 -4.4(3) . . . . ?
C21 C22 S6 C27 137.3(2) . . . . ?
C22 S6 C27 C28 -67.9(2) . . . . ?
S6 C27 C28 C29 -174.7(2) . . . . ?
C27 C28 C29 C30 -179.4(3) . . . . ?
C26 C25 C24B C23B -89.3(9) . . . . ?
C25 C24B C23B S5 173.9(6) . . . . ?
C24B C23B S5 C21 -62.8(8) . . . . ?
C23B S5 C21 C22 -76.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        29.19
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.050

#=============================================END