data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
R.Boese
;
Fachbereich Chemie der
Universit\"at Duisburg-Essen
Campus Essen Universit\"atsstr. 3-5
D-45117 Essen, Germany
;
P.Bauerle
;
Fachbereich Organische Chemie II
Universit\"at Ulm
Albert-Einstein-Allee 11
D-8981 Ulm, Germany
;
E.Mena-Osteritz
;
Fachbereich Organische Chemie II
Universit\"at Ulm
Albert-Einstein-Allee 11
D-8981 Ulm, Germany
;
R.Azumi
;
National Institute of Advanced Industrial
Science and Technology
Tsukuba Central 5-1, Higashi 1-1-1
Tsukuba 305-8565, Japan
;
J.Benet-Buchholz
;
Institut Catala d'Investigacio Quimica
Avgda. Paisos Catalans S/N
E-43007 Taragona, Spain
;
_publ_contact_author             
;
Prof. Dr. Roland Boese
Fachbereich Chemie der
Universit\"at Duisburg-Essen
Campus Essen Universit\"atsstr. 3-5
D-45117 Essen, Germany
;
_publ_contact_author_email       roland.boese@.uni-essen.de
_publ_contact_author_fax         '++49 (0)201 183 2535'
_publ_contact_author_phone       '++49 (0)201 183 2416'

_publ_contact_letter             
;
?
;
_publ_requested_coeditor_name    ?

_publ_section_title              
;
The longest Oligothiophene ever examined by X-ray Structure Analysis
;

data_olithi0m
_database_code_depnum_ccdc_archive 'CCDC 274847'

_ccdc_compound_id                1
_ccdc_biological_activity        ?
_ccdc_polymorph                  ?
_ccdc_chemdiag_type              ?
_ccdc_chemdiag_records           ?

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Dodecithiophene
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H170 S12'
_chemical_formula_weight         1997.28

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

_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                   9.617(3)
_cell_length_b                   13.895(3)
_cell_length_c                   21.695(6)
_cell_angle_alpha                87.830(11)
_cell_angle_beta                 84.549(9)
_cell_angle_gamma                72.903(10)
_cell_volume                     2758.3(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    31197
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      22.50

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1082
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Siemens SADABS program multi-scan V2.03
R.H. Blessing, Acta Cryst. (1995) A51 33-38
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  
;
Siemens SMART CCD area detector system
four axis platform,
M18X-HF MACScience Co., Ltd. rotation anode 50KV/250mA
;
_diffrn_measurement_method       
;
Omega data collection at 0.3 deg scan width,
three runs with 667 frames, phi = 0,90,180,(deg)
two run with 1207 frames, phi = 88, 180 deg
;
_diffrn_detector_area_resol_mean 512

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14350
_diffrn_reflns_av_R_equivalents  0.1733
_diffrn_reflns_av_sigmaI/netI    0.2604
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         22.50
_reflns_number_total             7202
_reflns_number_gt                2741
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART CCD area detector system'
_computing_cell_refinement       'Siemens SAINT program Vers.4.050'
_computing_data_reduction        'Siemens SAINT program Vers.4.050'
_computing_structure_solution    'Siemens SHELXL-97 UNIX VERSION Release 97-1'
_computing_structure_refinement  'Siemens SHELXL-97 UNIX VERSION Release 97-1'
_computing_molecular_graphics    'Siemens SHELXL-97 UNIX VERSION Release 97-1'
_computing_publication_material  'Siemens SHELXL-97 UNIX VERSION Release 97-1'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7202
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   0.796
_refine_ls_restrained_S_all      0.796
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.6630(2) 0.75503(14) 0.10093(10) 0.0401(6) Uani 1 1 d . . .
S2 S 0.6445(2) 0.52646(13) 0.09875(9) 0.0333(5) Uani 1 1 d . . .
S3 S 0.5582(2) 0.24611(13) 0.16360(9) 0.0339(5) Uani 1 1 d . . .
S4 S 0.34941(19) 0.08234(13) 0.05227(9) 0.0313(5) Uani 1 1 d . . .
S5 S 0.2706(2) -0.20970(13) 0.08578(9) 0.0295(5) Uani 1 1 d . . .
S6 S 0.0144(2) -0.34731(13) -0.01715(9) 0.0309(5) Uani 1 1 d . . .
C1 C 0.7660(9) 0.8347(5) 0.1110(4) 0.046(2) Uani 1 1 d . . .
H1 H 0.7464 0.9015 0.0950 0.056 Uiso 1 1 d R . .
C2 C 0.8796(8) 0.7885(5) 0.1446(4) 0.040(2) Uani 1 1 d . . .
H2 H 0.9493 0.8203 0.1547 0.048 Uiso 1 1 d R . .
C3 C 0.8858(8) 0.6885(5) 0.1635(3) 0.033(2) Uani 1 1 d . . .
C4 C 0.7751(7) 0.6594(5) 0.1428(3) 0.032(2) Uani 1 1 d . . .
C5 C 0.7368(7) 0.5658(5) 0.1513(3) 0.0254(19) Uani 1 1 d . . .
C6 C 0.7645(7) 0.4998(5) 0.2002(4) 0.040(2) Uani 1 1 d . . .
H6 H 0.8155 0.5079 0.2341 0.048 Uiso 1 1 d R . .
C7 C 0.7066(8) 0.4158(5) 0.1933(4) 0.037(2) Uani 1 1 d . . .
H7 H 0.7151 0.3628 0.2229 0.044 Uiso 1 1 d R . .
C8 C 0.6398(7) 0.4202(5) 0.1411(3) 0.0245(18) Uani 1 1 d . . .
C9 C 0.5684(7) 0.3515(5) 0.1195(3) 0.0243(18) Uani 1 1 d . . .
C10 C 0.5123(7) 0.3505(5) 0.0657(4) 0.033(2) Uani 1 1 d . . .
H10 H 0.5073 0.4017 0.0351 0.040 Uiso 1 1 d R . .
C11 C 0.4620(7) 0.2670(5) 0.0584(4) 0.035(2) Uani 1 1 d . . .
H11 H 0.4195 0.2564 0.0224 0.042 Uiso 1 1 d R . .
C12 C 0.4789(7) 0.2036(5) 0.1071(3) 0.0233(18) Uani 1 1 d . . .
C13 C 0.4348(7) 0.1099(5) 0.1127(3) 0.0229(18) Uani 1 1 d . . .
C14 C 0.4519(7) 0.0366(5) 0.1591(3) 0.0241(18) Uani 1 1 d . . .
C15 C 0.3928(7) -0.0403(5) 0.1433(3) 0.0287(19) Uani 1 1 d . . .
H15 H 0.3929 -0.0960 0.1702 0.034 Uiso 1 1 d R . .
C16 C 0.3360(7) -0.0297(4) 0.0881(3) 0.0223(18) Uani 1 1 d . . .
C17 C 0.2703(7) -0.0925(5) 0.0563(3) 0.0229(18) Uani 1 1 d . . .
C18 C 0.2045(7) -0.0757(5) 0.0024(3) 0.0275(19) Uani 1 1 d . . .
H18 H 0.1952 -0.0158 -0.0215 0.033 Uiso 1 1 d R . .
C19 C 0.1511(7) -0.1533(5) -0.0153(3) 0.0214(18) Uani 1 1 d . . .
C20 C 0.1802(7) -0.2324(5) 0.0260(3) 0.0236(19) Uani 1 1 d . . .
C21 C 0.1473(7) -0.3278(5) 0.0258(3) 0.0244(18) Uani 1 1 d . . .
C22 C 0.2079(7) -0.4131(5) 0.0590(3) 0.0279(18) Uani 1 1 d . . .
H22 H 0.2838 -0.4186 0.0851 0.034 Uiso 1 1 d R . .
C23 C 0.1468(7) -0.4922(5) 0.0504(3) 0.0244(18) Uani 1 1 d . . .
H23 H 0.1770 -0.5557 0.0707 0.029 Uiso 1 1 d R . .
C24 C 0.0409(7) -0.4684(5) 0.0106(3) 0.0260(19) Uani 1 1 d . . .
C25 C 1.0002(7) 0.6262(5) 0.2011(3) 0.038(2) Uani 1 1 d . . .
H25A H 1.0949 0.6370 0.1858 0.045 Uiso 1 1 d R . .
H25B H 1.0087 0.5544 0.1951 0.045 Uiso 1 1 d R . .
C26 C 0.9725(8) 0.6482(5) 0.2691(3) 0.042(2) Uani 1 1 d . . .
H26A H 0.8687 0.6545 0.2819 0.051 Uiso 1 1 d R . .
H26B H 0.9882 0.7142 0.2758 0.051 Uiso 1 1 d R . .
C27 C 1.0653(9) 0.5712(6) 0.3101(4) 0.054(2) Uani 1 1 d . . .
H27A H 1.0280 0.5118 0.3125 0.065 Uiso 1 1 d R . .
H27B H 1.1654 0.5494 0.2891 0.065 Uiso 1 1 d R . .
C28 C 1.0770(8) 0.5992(6) 0.3745(3) 0.049(2) Uani 1 1 d . . .
H28A H 0.9773 0.6245 0.3954 0.059 Uiso 1 1 d R . .
H28B H 1.1217 0.6550 0.3727 0.059 Uiso 1 1 d R . .
C29 C 1.1637(9) 0.5160(6) 0.4128(4) 0.057(3) Uani 1 1 d . . .
H29A H 1.1106 0.4648 0.4189 0.069 Uiso 1 1 d R . .
H29B H 1.2574 0.4842 0.3884 0.069 Uiso 1 1 d R . .
C30 C 1.1978(9) 0.5401(6) 0.4737(4) 0.055(2) Uani 1 1 d . . .
H30A H 1.1045 0.5744 0.4976 0.067 Uiso 1 1 d R . .
H30B H 1.2547 0.5891 0.4675 0.067 Uiso 1 1 d R . .
C31 C 1.2795(8) 0.4556(6) 0.5122(4) 0.054(2) Uani 1 1 d . . .
H31A H 1.3652 0.4155 0.4859 0.065 Uiso 1 1 d R . .
H31B H 1.2160 0.4117 0.5230 0.065 Uiso 1 1 d R . .
C32 C 1.3331(9) 0.4778(6) 0.5707(4) 0.055(2) Uani 1 1 d . . .
H32A H 1.4044 0.5160 0.5600 0.066 Uiso 1 1 d R . .
H32B H 1.2496 0.5222 0.5961 0.066 Uiso 1 1 d R . .
C33 C 1.4030(9) 0.3894(6) 0.6091(4) 0.055(2) Uani 1 1 d . . .
H33A H 1.4777 0.3412 0.5819 0.066 Uiso 1 1 d R . .
H33B H 1.3275 0.3562 0.6235 0.066 Uiso 1 1 d R . .
C34 C 1.4738(9) 0.4053(6) 0.6641(4) 0.057(3) Uani 1 1 d . . .
H34A H 1.5579 0.4300 0.6492 0.068 Uiso 1 1 d R . .
H34B H 1.4033 0.4600 0.6886 0.068 Uiso 1 1 d R . .
C35 C 1.5261(10) 0.3206(7) 0.7059(4) 0.072(3) Uani 1 1 d . . .
H35A H 1.5899 0.2641 0.6806 0.086 Uiso 1 1 d R . .
H35B H 1.4404 0.2996 0.7232 0.086 Uiso 1 1 d R . .
C36 C 1.6079(8) 0.3328(6) 0.7588(4) 0.062(3) Uani 1 1 d . . .
H36A H 1.6057 0.2802 0.7900 0.092 Uiso 1 1 calc R . .
H36B H 1.5623 0.3991 0.7773 0.092 Uiso 1 1 calc R . .
H36C H 1.7094 0.3269 0.7438 0.092 Uiso 1 1 calc R . .
C37 C 0.5298(8) 0.0353(5) 0.2156(3) 0.043(2) Uani 1 1 d . . .
H37A H 0.6345 0.0241 0.2020 0.051 Uiso 1 1 d R . .
H37B H 0.4932 0.1033 0.2338 0.051 Uiso 1 1 d R . .
C38 C 0.5199(8) -0.0386(6) 0.2658(3) 0.043(2) Uani 1 1 d . . .
H38A H 0.5398 -0.1057 0.2471 0.051 Uiso 1 1 d R . .
H38B H 0.4186 -0.0199 0.2855 0.051 Uiso 1 1 d R . .
C39 C 0.6209(8) -0.0467(6) 0.3146(3) 0.048(2) Uani 1 1 d . . .
H39A H 0.7206 -0.0831 0.2970 0.058 Uiso 1 1 d R . .
H39B H 0.6215 0.0222 0.3243 0.058 Uiso 1 1 d R . .
C40 C 0.5916(9) -0.0969(6) 0.3738(4) 0.052(2) Uani 1 1 d . . .
H40A H 0.5755 -0.1616 0.3638 0.062 Uiso 1 1 d R . .
H40B H 0.4991 -0.0545 0.3947 0.062 Uiso 1 1 d R . .
C41 C 0.7047(8) -0.1184(6) 0.4186(4) 0.050(2) Uani 1 1 d . . .
H41A H 0.7329 -0.0561 0.4230 0.060 Uiso 1 1 d R . .
H41B H 0.7921 -0.1697 0.4002 0.060 Uiso 1 1 d R . .
C42 C 0.6683(9) -0.1541(6) 0.4819(4) 0.057(3) Uani 1 1 d . . .
H42A H 0.6337 -0.2138 0.4777 0.068 Uiso 1 1 d R . .
H42B H 0.5856 -0.1008 0.5018 0.068 Uiso 1 1 d R . .
C43 C 0.7869(9) -0.1814(6) 0.5245(4) 0.052(2) Uani 1 1 d . . .
H43A H 0.8278 -0.1240 0.5258 0.062 Uiso 1 1 d R . .
H43B H 0.8658 -0.2392 0.5066 0.062 Uiso 1 1 d R . .
C44 C 0.7437(8) -0.2085(6) 0.5904(4) 0.053(2) Uani 1 1 d . . .
H44A H 0.6672 -0.1496 0.6085 0.064 Uiso 1 1 d R . .
H44B H 0.6987 -0.2639 0.5887 0.064 Uiso 1 1 d R . .
C45 C 0.8578(9) -0.2392(6) 0.6327(3) 0.050(2) Uani 1 1 d . . .
H45A H 0.9067 -0.1857 0.6325 0.061 Uiso 1 1 d R . .
H45B H 0.9314 -0.3006 0.6159 0.061 Uiso 1 1 d R . .
C46 C 0.8144(8) -0.2609(6) 0.6989(4) 0.055(3) Uani 1 1 d . . .
H46A H 0.7446 -0.1986 0.7165 0.066 Uiso 1 1 d R . .
H46B H 0.7614 -0.3122 0.6992 0.066 Uiso 1 1 d R . .
C47 C 0.9325(8) -0.2963(5) 0.7406(3) 0.045(2) Uani 1 1 d . . .
H47A H 0.9869 -0.2458 0.7404 0.054 Uiso 1 1 d R . .
H47B H 1.0015 -0.3598 0.7242 0.054 Uiso 1 1 d R . .
C48 C 0.8797(9) -0.3142(6) 0.8063(4) 0.066(3) Uani 1 1 d . . .
H48A H 0.9632 -0.3363 0.8314 0.099 Uiso 1 1 calc R . .
H48B H 0.8294 -0.3662 0.8072 0.099 Uiso 1 1 calc R . .
H48C H 0.8119 -0.2515 0.8231 0.099 Uiso 1 1 calc R . .
C49 C 0.0799(7) -0.1508(5) -0.0737(3) 0.0258(18) Uani 1 1 d . . .
H49A H -0.0224 -0.1503 -0.0624 0.031 Uiso 1 1 d R . .
H49B H 0.1295 -0.2143 -0.0960 0.031 Uiso 1 1 d R . .
C50 C 0.0780(7) -0.0640(5) -0.1187(3) 0.0286(19) Uani 1 1 d . . .
H50A H 0.0157 -0.0005 -0.0996 0.034 Uiso 1 1 d R . .
H50B H 0.1783 -0.0582 -0.1270 0.034 Uiso 1 1 d R . .
C51 C 0.0211(7) -0.0783(5) -0.1792(3) 0.0320(19) Uani 1 1 d . . .
H51A H -0.0718 -0.0954 -0.1700 0.038 Uiso 1 1 d R . .
H51B H 0.0919 -0.1364 -0.2009 0.038 Uiso 1 1 d R . .
C52 C -0.0056(7) 0.0127(5) -0.2227(3) 0.033(2) Uani 1 1 d . . .
H52A H -0.0797 0.0704 -0.2021 0.040 Uiso 1 1 d R . .
H52B H 0.0861 0.0315 -0.2312 0.040 Uiso 1 1 d R . .
C53 C -0.0571(8) -0.0071(5) -0.2830(3) 0.037(2) Uani 1 1 d . . .
H53A H -0.1453 -0.0299 -0.2739 0.044 Uiso 1 1 d R . .
H53B H 0.0195 -0.0627 -0.3042 0.044 Uiso 1 1 d R . .
C54 C -0.0935(8) 0.0842(5) -0.3275(3) 0.042(2) Uani 1 1 d . . .
H54A H -0.1728 0.1391 -0.3070 0.050 Uiso 1 1 d R . .
H54B H -0.0064 0.1086 -0.3355 0.050 Uiso 1 1 d R . .
C55 C -0.1395(8) 0.0623(5) -0.3881(3) 0.040(2) Uani 1 1 d . . .
H55A H -0.2263 0.0378 -0.3796 0.049 Uiso 1 1 d R . .
H55B H -0.0602 0.0068 -0.4079 0.049 Uiso 1 1 d R . .
C56 C -0.1756(8) 0.1488(5) -0.4336(3) 0.043(2) Uani 1 1 d . . .
H56A H -0.2553 0.2046 -0.4142 0.051 Uiso 1 1 d R . .
H56B H -0.0889 0.1733 -0.4426 0.051 Uiso 1 1 d R . .
C57 C -0.2213(8) 0.1232(5) -0.4933(3) 0.044(2) Uani 1 1 d . . .
H57A H -0.3068 0.0976 -0.4838 0.053 Uiso 1 1 d R . .
H57B H -0.1410 0.0675 -0.5125 0.053 Uiso 1 1 d R . .
C58 C -0.2603(8) 0.2070(6) -0.5405(3) 0.048(2) Uani 1 1 d . . .
H58A H -0.3421 0.2623 -0.5219 0.058 Uiso 1 1 d R . .
H58B H -0.1755 0.2335 -0.5498 0.058 Uiso 1 1 d R . .
C59 C -0.3030(8) 0.1781(6) -0.6000(3) 0.049(2) Uani 1 1 d . . .
H59A H -0.3875 0.1515 -0.5905 0.058 Uiso 1 1 d R . .
H59B H -0.2211 0.1226 -0.6183 0.058 Uiso 1 1 d R . .
C60 C -0.3424(10) 0.2613(6) -0.6482(4) 0.077(3) Uani 1 1 d . . .
H60A H -0.3757 0.2357 -0.6838 0.116 Uiso 1 1 d R . .
H60B H -0.2565 0.2835 -0.6617 0.116 Uiso 1 1 d R . .
H60C H -0.4207 0.3182 -0.6303 0.116 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 0.0372(13) 0.0318(11) 0.0576(15) 0.0131(10) -0.0128(11) -0.0190(10)
S2 0.0319(12) 0.0286(11) 0.0460(14) 0.0059(10) -0.0063(10) -0.0190(10)
S3 0.0333(13) 0.0299(11) 0.0452(14) 0.0097(10) -0.0091(10) -0.0190(10)
S4 0.0303(13) 0.0248(11) 0.0443(14) 0.0102(10) -0.0094(10) -0.0160(10)
S5 0.0289(12) 0.0252(10) 0.0417(13) 0.0105(9) -0.0109(10) -0.0180(9)
S6 0.0306(12) 0.0263(11) 0.0439(14) 0.0106(9) -0.0103(10) -0.0197(10)
C1 0.056(6) 0.032(5) 0.063(6) 0.007(4) 0.001(5) -0.035(5)
C2 0.030(5) 0.039(5) 0.060(6) 0.000(4) -0.001(4) -0.024(4)
C3 0.034(5) 0.022(4) 0.052(6) 0.006(4) -0.008(4) -0.020(4)
C4 0.027(5) 0.039(5) 0.038(5) -0.006(4) -0.005(4) -0.019(4)
C5 0.017(4) 0.012(4) 0.044(5) 0.005(4) -0.005(4) -0.001(3)
C6 0.032(5) 0.040(5) 0.053(6) 0.013(4) -0.018(4) -0.014(4)
C7 0.048(5) 0.027(4) 0.042(6) 0.009(4) -0.009(4) -0.020(4)
C8 0.016(4) 0.024(4) 0.035(5) 0.003(4) -0.007(4) -0.007(3)
C9 0.022(4) 0.022(4) 0.031(5) 0.007(4) -0.010(4) -0.007(4)
C10 0.031(5) 0.035(5) 0.041(5) 0.012(4) -0.007(4) -0.023(4)
C11 0.031(5) 0.027(4) 0.052(6) -0.009(4) -0.006(4) -0.015(4)
C12 0.013(4) 0.019(4) 0.038(5) 0.011(4) -0.004(3) -0.005(3)
C13 0.012(4) 0.019(4) 0.033(5) 0.001(4) 0.001(3) 0.002(3)
C14 0.024(4) 0.033(4) 0.025(5) 0.004(4) 0.000(4) -0.026(4)
C15 0.021(4) 0.031(4) 0.035(5) 0.014(4) 0.001(4) -0.013(4)
C16 0.022(4) 0.017(4) 0.029(5) 0.011(4) 0.002(4) -0.011(4)
C17 0.015(4) 0.015(4) 0.039(5) 0.006(4) 0.001(4) -0.007(3)
C18 0.020(4) 0.030(5) 0.033(5) 0.007(4) 0.004(4) -0.012(4)
C19 0.016(4) 0.022(4) 0.031(5) 0.005(4) 0.004(3) -0.015(4)
C20 0.016(4) 0.017(4) 0.040(5) 0.007(4) 0.001(4) -0.010(3)
C21 0.022(4) 0.028(4) 0.027(5) 0.014(4) -0.004(3) -0.016(4)
C22 0.028(4) 0.029(4) 0.031(5) 0.009(4) -0.006(4) -0.014(4)
C23 0.025(4) 0.018(4) 0.034(5) 0.013(3) -0.002(4) -0.013(4)
C24 0.022(4) 0.031(5) 0.033(5) 0.006(4) -0.005(4) -0.019(4)
C25 0.033(5) 0.051(5) 0.037(5) 0.014(4) -0.012(4) -0.023(4)
C26 0.038(5) 0.053(5) 0.050(6) 0.009(5) -0.022(4) -0.031(4)
C27 0.055(6) 0.062(6) 0.053(6) 0.008(5) -0.006(5) -0.029(5)
C28 0.055(6) 0.055(5) 0.037(6) 0.009(5) -0.010(5) -0.015(5)
C29 0.063(6) 0.064(6) 0.059(7) 0.019(5) -0.020(5) -0.037(5)
C30 0.054(6) 0.060(6) 0.056(6) 0.014(5) -0.015(5) -0.022(5)
C31 0.046(6) 0.063(6) 0.054(6) 0.013(5) -0.011(5) -0.018(5)
C32 0.060(6) 0.051(5) 0.051(6) 0.008(5) -0.012(5) -0.013(5)
C33 0.049(6) 0.062(6) 0.053(6) 0.006(5) -0.015(5) -0.014(5)
C34 0.061(6) 0.076(6) 0.036(6) 0.017(5) -0.011(5) -0.025(5)
C35 0.076(8) 0.095(8) 0.053(7) 0.013(6) -0.025(6) -0.032(6)
C36 0.045(6) 0.084(7) 0.062(7) 0.009(5) -0.005(5) -0.029(5)
C37 0.052(6) 0.045(5) 0.039(5) 0.008(4) -0.003(4) -0.027(4)
C38 0.040(5) 0.056(5) 0.039(5) 0.012(4) -0.017(4) -0.025(4)
C39 0.055(6) 0.052(5) 0.049(6) 0.016(5) -0.018(5) -0.030(5)
C40 0.052(6) 0.063(6) 0.050(6) 0.015(5) -0.025(5) -0.027(5)
C41 0.063(6) 0.039(5) 0.057(6) 0.019(4) -0.024(5) -0.026(5)
C42 0.049(6) 0.068(6) 0.052(6) 0.028(5) -0.021(5) -0.014(5)
C43 0.067(6) 0.045(5) 0.052(6) 0.006(4) -0.017(5) -0.029(5)
C44 0.052(6) 0.059(6) 0.047(6) 0.017(5) -0.015(5) -0.011(5)
C45 0.061(6) 0.051(5) 0.044(6) 0.014(4) -0.025(5) -0.018(5)
C46 0.037(5) 0.065(6) 0.062(7) 0.020(5) -0.010(5) -0.013(5)
C47 0.050(6) 0.038(5) 0.046(6) 0.012(4) -0.012(5) -0.013(4)
C48 0.057(6) 0.073(6) 0.055(7) 0.013(5) -0.006(5) -0.001(5)
C49 0.019(4) 0.027(4) 0.032(5) 0.006(4) 0.003(3) -0.011(3)
C50 0.014(4) 0.035(4) 0.036(5) 0.001(4) -0.001(4) -0.007(4)
C51 0.032(5) 0.030(4) 0.041(5) 0.007(4) -0.007(4) -0.020(4)
C52 0.030(5) 0.035(4) 0.034(5) 0.014(4) -0.007(4) -0.008(4)
C53 0.032(5) 0.036(5) 0.041(5) 0.011(4) 0.000(4) -0.012(4)
C54 0.043(5) 0.039(5) 0.047(6) 0.009(4) 0.000(4) -0.018(4)
C55 0.033(5) 0.055(5) 0.032(5) 0.010(4) -0.006(4) -0.010(4)
C56 0.044(5) 0.048(5) 0.039(6) 0.014(4) -0.018(4) -0.015(4)
C57 0.038(5) 0.049(5) 0.042(6) 0.019(4) -0.009(4) -0.009(4)
C58 0.045(5) 0.059(5) 0.041(6) 0.013(5) -0.007(4) -0.017(4)
C59 0.045(6) 0.060(6) 0.033(5) 0.009(5) -0.003(4) -0.005(5)
C60 0.089(8) 0.092(7) 0.059(7) 0.031(6) -0.030(6) -0.037(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.719(7) . ?
S1 C4 1.734(7) . ?
S2 C5 1.706(7) . ?
S2 C8 1.718(6) . ?
S3 C12 1.712(7) . ?
S3 C9 1.740(6) . ?
S4 C13 1.723(7) . ?
S4 C16 1.746(6) . ?
S5 C20 1.716(7) . ?
S5 C17 1.726(6) . ?
S6 C24 1.720(6) . ?
S6 C21 1.739(7) . ?
C1 C2 1.357(10) . ?
C2 C3 1.419(8) . ?
C3 C4 1.361(9) . ?
C3 C25 1.478(9) . ?
C4 C5 1.453(9) . ?
C5 C6 1.369(8) . ?
C6 C7 1.450(9) . ?
C7 C8 1.345(9) . ?
C8 C9 1.444(9) . ?
C9 C10 1.332(9) . ?
C10 C11 1.401(9) . ?
C11 C12 1.341(9) . ?
C12 C13 1.480(8) . ?
C13 C14 1.390(8) . ?
C14 C15 1.416(9) . ?
C14 C37 1.492(9) . ?
C15 C16 1.349(9) . ?
C16 C17 1.445(9) . ?
C17 C18 1.363(9) . ?
C18 C19 1.402(9) . ?
C19 C20 1.372(8) . ?
C19 C49 1.491(9) . ?
C20 C21 1.452(8) . ?
C21 C22 1.368(8) . ?
C22 C23 1.415(9) . ?
C23 C24 1.355(9) . ?
C24 C24 1.452(13) 2_545 ?
C25 C26 1.500(9) . ?
C26 C27 1.500(9) . ?
C27 C28 1.487(10) . ?
C28 C29 1.488(9) . ?
C29 C30 1.463(10) . ?
C30 C31 1.484(9) . ?
C31 C32 1.489(10) . ?
C32 C33 1.484(9) . ?
C33 C34 1.482(10) . ?
C34 C35 1.455(10) . ?
C35 C36 1.493(11) . ?
C37 C38 1.485(9) . ?
C38 C39 1.484(9) . ?
C39 C40 1.480(9) . ?
C40 C41 1.486(10) . ?
C41 C42 1.488(9) . ?
C42 C43 1.489(10) . ?
C43 C44 1.517(9) . ?
C44 C45 1.454(9) . ?
C45 C46 1.501(9) . ?
C46 C47 1.478(10) . ?
C47 C48 1.504(9) . ?
C49 C50 1.520(8) . ?
C50 C51 1.510(9) . ?
C51 C52 1.524(8) . ?
C52 C53 1.504(9) . ?
C53 C54 1.540(8) . ?
C54 C55 1.495(10) . ?
C55 C56 1.507(9) . ?
C56 C57 1.493(9) . ?
C57 C58 1.506(9) . ?
C58 C59 1.494(10) . ?
C59 C60 1.517(9) . ?

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
C1 S1 C4 92.0(4) . . ?
C5 S2 C8 93.2(3) . . ?
C12 S3 C9 91.9(3) . . ?
C13 S4 C16 91.8(3) . . ?
C20 S5 C17 92.3(3) . . ?
C24 S6 C21 92.6(3) . . ?
C2 C1 S1 110.5(5) . . ?
C1 C2 C3 114.4(7) . . ?
C4 C3 C2 111.8(7) . . ?
C4 C3 C25 125.7(6) . . ?
C2 C3 C25 122.5(7) . . ?
C3 C4 C5 131.2(7) . . ?
C3 C4 S1 111.3(6) . . ?
C5 C4 S1 117.5(5) . . ?
C6 C5 C4 127.0(7) . . ?
C6 C5 S2 111.3(6) . . ?
C4 C5 S2 121.7(5) . . ?
C5 C6 C7 111.3(7) . . ?
C8 C7 C6 113.7(6) . . ?
C7 C8 C9 129.1(6) . . ?
C7 C8 S2 110.5(5) . . ?
C9 C8 S2 120.4(5) . . ?
C10 C9 C8 129.6(6) . . ?
C10 C9 S3 109.8(5) . . ?
C8 C9 S3 120.4(5) . . ?
C9 C10 C11 114.1(7) . . ?
C12 C11 C10 113.6(8) . . ?
C11 C12 C13 125.7(7) . . ?
C11 C12 S3 110.6(5) . . ?
C13 C12 S3 123.7(5) . . ?
C14 C13 C12 131.0(7) . . ?
C14 C13 S4 112.1(5) . . ?
C12 C13 S4 116.9(5) . . ?
C13 C14 C15 110.3(7) . . ?
C13 C14 C37 125.1(6) . . ?
C15 C14 C37 124.5(6) . . ?
C16 C15 C14 116.0(6) . . ?
C15 C16 C17 131.7(6) . . ?
C15 C16 S4 109.8(5) . . ?
C17 C16 S4 118.5(5) . . ?
C18 C17 C16 130.0(6) . . ?
C18 C17 S5 109.5(5) . . ?
C16 C17 S5 120.4(5) . . ?
C17 C18 C19 115.2(6) . . ?
C20 C19 C18 111.4(7) . . ?
C20 C19 C49 125.2(6) . . ?
C18 C19 C49 123.4(6) . . ?
C19 C20 C21 130.3(7) . . ?
C19 C20 S5 111.7(5) . . ?
C21 C20 S5 118.0(5) . . ?
C22 C21 C20 127.5(7) . . ?
C22 C21 S6 109.7(6) . . ?
C20 C21 S6 122.8(5) . . ?
C21 C22 C23 113.4(7) . . ?
C24 C23 C22 113.6(5) . . ?
C23 C24 C24 128.5(8) . 2_545 ?
C23 C24 S6 110.7(5) . . ?
C24 C24 S6 120.8(7) 2_545 . ?
C3 C25 C26 114.2(6) . . ?
C25 C26 C27 115.4(6) . . ?
C28 C27 C26 118.9(7) . . ?
C27 C28 C29 115.0(7) . . ?
C30 C29 C28 118.5(7) . . ?
C29 C30 C31 117.7(7) . . ?
C30 C31 C32 119.4(7) . . ?
C33 C32 C31 116.1(7) . . ?
C34 C33 C32 118.8(8) . . ?
C35 C34 C33 118.5(8) . . ?
C34 C35 C36 119.4(8) . . ?
C38 C37 C14 119.0(6) . . ?
C39 C38 C37 115.0(6) . . ?
C40 C39 C38 118.0(7) . . ?
C39 C40 C41 117.6(7) . . ?
C40 C41 C42 118.4(7) . . ?
C41 C42 C43 117.1(7) . . ?
C42 C43 C44 116.2(7) . . ?
C45 C44 C43 117.7(7) . . ?
C44 C45 C46 117.9(7) . . ?
C47 C46 C45 117.2(7) . . ?
C46 C47 C48 113.8(7) . . ?
C19 C49 C50 117.8(6) . . ?
C51 C50 C49 112.0(6) . . ?
C50 C51 C52 114.7(6) . . ?
C53 C52 C51 112.4(6) . . ?
C52 C53 C54 114.7(6) . . ?
C55 C54 C53 114.0(6) . . ?
C54 C55 C56 116.3(7) . . ?
C57 C56 C55 114.3(6) . . ?
C56 C57 C58 116.7(7) . . ?
C59 C58 C57 115.1(7) . . ?
C58 C59 C60 116.0(7) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.066