# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2003

data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177

loop_
_publ_author_name
'Ito Shunji'
'Toyonobu Asao'
'Kunihide Fujimori'
'Nobuyuki Harada'
'Chizuko Kabuto'
'Mao Kondo'
'Takahiro Kubo'
;
N.Morita
;
'Masataka Watanabe'
'Masafumi Yasunami'

_publ_contact_author_name        'Dr Shunji Ito'
_publ_contact_author_address     
;
Department of Chemistry, Graduate School of Science
Tohoku University
Aramaki-aza-aoba, Aoba-ku
Sendai
980-8578
JAPAN
;

_publ_contact_author_email       ITO@FUNORG.CHEM.TOHOKU.AC.JP

_publ_section_title              
;
Synthesis, stability and bonding situation of
tris-, bis- and mono[9-azuleno[1,2-b]thienyl]methyl cations
;

#------------------------------------------------------------------------------
data_m-ito-kondo2
_database_code_CSD               205749
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C38 H23 Cl2 F6 N2 O2 P S '
_chemical_formula_moiety         'C38 H23 Cl2 F6 N2 O2 P S '
_chemical_formula_weight         787.54
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
_cell_length_a                   11.160(4)
_cell_length_b                   28.552(9)
_cell_length_c                   9.773(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.615(5)
_cell_angle_gamma                90
_cell_volume                     2950(1)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7414
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    173.2
#------------------------------------------------------------------------------
_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_T_max  0.966
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.62
_diffrn_reflns_number            21560
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_theta_min         ?
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
#------------------------------------------------------------------------------
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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'

_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^)+(0.0392P)^2^+0.1941P] 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         5735
_refine_ls_number_parameters     547
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.038
#------------------------------------------------------------------------------
# atomic parameters
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
Cl11 Cl 0.3870(5) 0.04574(9) 0.1415(3) 0.0751(6) Uani 0.50 1 d P . .
Cl12 Cl 0.6857(2) 0.05247(6) 0.3154(2) 0.0748(6) Uani 0.50 1 d P . .
S1 S 0.68382(4) 0.251475(18) 0.86362(5) 0.02815(14) Uani 1 1 d . . .
P1 P 0.45890(6) 0.12949(2) 0.61412(9) 0.0522(2) Uani 1 1 d D . .
F1 F 0.5848(6) 0.1055(2) 0.6004(7) 0.0653(17) Uani 0.70 1 d PDU . .
F2 F 0.5037(8) 0.1763(2) 0.5645(10) 0.074(2) Uani 0.70 1 d PDU . .
F3 F 0.5428(2) 0.14529(13) 0.7794(4) 0.0633(8) Uani 0.70 1 d PD . .
F4 F 0.3408(3) 0.15375(12) 0.6417(4) 0.0680(9) Uani 0.70 1 d PD . .
F5 F 0.4245(4) 0.08197(14) 0.6836(6) 0.1063(17) Uani 0.70 1 d PD . .
F6 F 0.3831(3) 0.11286(17) 0.4646(5) 0.1080(18) Uani 0.70 1 d PD . .
F7 F 0.3828(8) 0.0816(3) 0.5885(11) 0.069(3) Uani 0.30 1 d PD . .
F8 F 0.5202(16) 0.1775(4) 0.587(2) 0.068(5) Uani 0.30 1 d PDU . .
F9 F 0.3226(7) 0.1568(3) 0.5468(9) 0.071(2) Uani 0.30 1 d PD . .
F10 F 0.5823(14) 0.0985(6) 0.6510(17) 0.059(4) Uani 0.30 1 d PDU . .
F11 F 0.4699(9) 0.1371(3) 0.7629(9) 0.093(3) Uani 0.30 1 d PD . .
F12 F 0.4399(8) 0.1224(3) 0.4316(8) 0.075(2) Uani 0.30 1 d PD . .
O101 O 0.2579(4) -0.00294(16) 0.3150(5) 0.0502(11) Uani 0.50 1 d PD . .
O102 O 0.7467(4) 0.01440(15) 0.6052(6) 0.0597(12) Uani 0.50 1 d PD . .
N101 N 0.2657(6) -0.0562(2) 0.6385(8) 0.0550(17) Uani 0.50 1 d PD . .
N102 N 0.6369(16) -0.0387(4) 0.8530(14) 0.124(5) Uani 0.50 1 d PD . .
C1 C 0.79667(16) 0.24722(6) 0.77972(19) 0.0231(4) Uani 1 1 d . . .
C2 C 0.85986(16) 0.21012(6) 0.73280(19) 0.0215(4) Uani 1 1 d . . .
C3 C 0.82843(17) 0.16295(7) 0.7347(2) 0.0235(4) Uani 1 1 d . . .
C4 C 0.88691(17) 0.12417(7) 0.7015(2) 0.0259(4) Uani 1 1 d . . .
C5 C 0.98944(17) 0.12115(6) 0.6487(2) 0.0257(4) Uani 1 1 d . . .
C6 C 1.04670(18) 0.15920(7) 0.6055(2) 0.0264(4) Uani 1 1 d . . .
C7 C 1.02884(17) 0.20727(7) 0.6151(2) 0.0245(4) Uani 1 1 d . . .
C8 C 0.95387(16) 0.23156(6) 0.68022(19) 0.0213(4) Uani 1 1 d . . .
C9 C 0.94400(16) 0.28293(6) 0.69232(19) 0.0223(4) Uani 1 1 d . . .
C10 C 0.84255(17) 0.29059(6) 0.75466(19) 0.0233(4) Uani 1 1 d . . .
C11 C 0.78555(18) 0.32774(7) 0.8087(2) 0.0280(4) Uani 1 1 d . . .
C12 C 0.69917(18) 0.31164(7) 0.8682(2) 0.0305(5) Uani 1 1 d . . .
C13 C 1.01224(17) 0.31707(6) 0.65003(19) 0.0237(4) Uani 1 1 d . . .
C14 C 1.13766(17) 0.30806(6) 0.6350(2) 0.0239(4) Uani 1 1 d . . .
C15 C 1.22996(19) 0.28415(8) 0.7428(2) 0.0337(5) Uani 1 1 d . . .
C16 C 1.3462(2) 0.27512(9) 0.7275(3) 0.0442(6) Uani 1 1 d . . .
C17 C 1.3726(2) 0.28950(9) 0.6052(3) 0.0435(6) Uani 1 1 d . . .
C18 C 1.2836(2) 0.31454(8) 0.4997(3) 0.0374(5) Uani 1 1 d . . .
C19 C 1.16730(18) 0.32400(7) 0.5142(2) 0.0287(4) Uani 1 1 d . . .
C20 C 0.96219(18) 0.36502(6) 0.6173(2) 0.0261(4) Uani 1 1 d . . .
C21 C 1.0438(2) 0.40356(7) 0.6485(2) 0.0339(5) Uani 1 1 d . . .
C22 C 0.9959(3) 0.44837(8) 0.6137(3) 0.0433(6) Uani 1 1 d . . .
C23 C 0.8689(3) 0.45525(8) 0.5450(3) 0.0455(6) Uani 1 1 d . . .
C24 C 0.7873(2) 0.41766(8) 0.5113(2) 0.0384(5) Uani 1 1 d . . .
C25 C 0.8328(2) 0.37297(7) 0.5474(2) 0.0301(5) Uani 1 1 d . . .
C26 C 1.0415(2) 0.07246(7) 0.6401(2) 0.0329(5) Uani 1 1 d . . .
C27 C 1.1593(3) 0.06534(10) 0.7712(3) 0.0503(7) Uani 1 1 d . . .
C28 C 1.0687(3) 0.06266(9) 0.5001(3) 0.0410(6) Uani 1 1 d . . .
C101 C 0.3700(4) 0.00197(14) 0.3789(5) 0.0355(8) Uani 0.50 1 d PD . .
C102 C 0.6352(5) 0.01065(15) 0.5389(7) 0.0440(9) Uani 0.50 1 d PD . .
C103 C 0.4575(5) 0.02421(15) 0.3157(6) 0.0427(10) Uani 0.50 1 d PD . .
C104 C 0.5814(5) 0.02793(16) 0.3896(7) 0.0459(7) Uani 0.50 1 d PD . .
C105 C 0.4231(5) -0.01541(15) 0.5296(6) 0.0334(8) Uani 0.50 1 d PD . .
C106 C 0.5473(4) -0.01173(15) 0.6042(5) 0.0360(7) Uani 0.50 1 d PD . .
C107 C 0.3376(5) -0.03753(16) 0.5901(5) 0.0381(8) Uani 0.50 1 d PD . .
C108 C 0.5994(6) -0.02825(19) 0.7472(7) 0.0544(11) Uani 0.50 1 d PD . .
H1 H 0.7582(18) 0.1564(6) 0.769(2) 0.026(5) Uiso 1 1 d . . .
H2 H 0.8525(17) 0.0947(7) 0.716(2) 0.026(5) Uiso 1 1 d . . .
H3 H 1.1082(18) 0.1517(7) 0.563(2) 0.033(6) Uiso 1 1 d . . .
H4 H 1.0757(18) 0.2254(7) 0.571(2) 0.031(6) Uiso 1 1 d . . .
H5 H 0.8014(18) 0.3594(7) 0.802(2) 0.032(6) Uiso 1 1 d . . .
H6 H 0.650(2) 0.3286(8) 0.909(2) 0.044(6) Uiso 1 1 d . . .
H7 H 1.2113(19) 0.2745(7) 0.828(2) 0.037(6) Uiso 1 1 d . . .
H8 H 1.406(2) 0.2570(8) 0.800(3) 0.050(7) Uiso 1 1 d . . .
H9 H 1.452(2) 0.2844(8) 0.593(3) 0.054(7) Uiso 1 1 d . . .
H10 H 1.298(2) 0.3244(8) 0.417(3) 0.044(6) Uiso 1 1 d . . .
H11 H 1.1065(17) 0.3415(6) 0.443(2) 0.020(5) Uiso 1 1 d . . .
H12 H 1.1340(19) 0.3993(7) 0.694(2) 0.029(5) Uiso 1 1 d . . .
H13 H 1.050(2) 0.4735(9) 0.638(3) 0.060(8) Uiso 1 1 d . . .
H14 H 0.838(2) 0.4849(9) 0.520(2) 0.051(7) Uiso 1 1 d . . .
H15 H 0.700(2) 0.4221(8) 0.463(2) 0.051(7) Uiso 1 1 d . . .
H17 H 1.136(2) 0.0692(9) 0.860(3) 0.064(8) Uiso 1 1 d . . .
H18 H 1.194(2) 0.0334(10) 0.767(3) 0.071(8) Uiso 1 1 d . . .
H19 H 1.227(2) 0.0884(9) 0.769(3) 0.061(8) Uiso 1 1 d . . .
H20 H 1.138(2) 0.0818(8) 0.492(3) 0.054(7) Uiso 1 1 d . . .
H21 H 0.993(2) 0.0691(9) 0.416(3) 0.065(8) Uiso 1 1 d . . .
H22 H 1.093(2) 0.0296(9) 0.498(2) 0.050(7) Uiso 1 1 d . . .
H23 H 0.9805(19) 0.0488(7) 0.650(2) 0.035(6) Uiso 1 1 d . . .
H24 H 0.7783(18) 0.3463(7) 0.525(2) 0.030(5) 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
Cl11 0.0974(15) 0.0750(13) 0.0545(9) 0.0195(9) 0.0265(9) -0.0171(12)
Cl12 0.0685(17) 0.0478(8) 0.133(2) -0.0050(10) 0.0664(14) -0.0182(9)
S1 0.0232(2) 0.0348(3) 0.0299(3) -0.0005(2) 0.0132(2) 0.0021(2)
P1 0.0301(3) 0.0366(4) 0.0947(6) -0.0143(3) 0.0268(3) -0.0040(3)
F1 0.0371(17) 0.052(3) 0.115(5) -0.035(3) 0.035(3) -0.0053(17)
F2 0.089(4) 0.069(4) 0.078(3) 0.012(2) 0.046(3) -0.011(2)
F3 0.0527(16) 0.0749(19) 0.0643(17) -0.0031(13) 0.0213(15) -0.0013(15)
F4 0.0353(14) 0.0588(17) 0.118(3) -0.018(2) 0.036(2) 0.0044(12)
F5 0.082(3) 0.0441(18) 0.209(5) 0.010(3) 0.070(3) -0.0134(17)
F6 0.056(2) 0.137(4) 0.113(4) -0.072(3) 0.0014(19) -0.011(2)
F7 0.048(4) 0.035(3) 0.139(8) -0.012(5) 0.050(5) -0.006(3)
F8 0.040(4) 0.037(6) 0.139(12) -0.025(5) 0.045(6) 0.001(3)
F9 0.036(3) 0.057(4) 0.125(7) 0.015(5) 0.032(5) 0.011(3)
F10 0.028(4) 0.053(4) 0.091(9) 0.003(5) 0.010(4) 0.002(3)
F11 0.153(9) 0.078(5) 0.076(6) 0.000(4) 0.077(7) 0.015(6)
F12 0.095(6) 0.060(4) 0.074(4) -0.009(3) 0.033(5) 0.005(4)
O101 0.033(2) 0.058(3) 0.051(3) 0.006(2) 0.001(2) -0.0053(17)
O102 0.0229(19) 0.045(3) 0.105(4) -0.015(3) 0.011(3) -0.0051(16)
N101 0.056(5) 0.047 0.067 0.012 0.025 -0.007
N102 0.159(13) 0.099 0.076 0.023 -0.016 -0.001
C1 0.0187(9) 0.0293(10) 0.0215(9) 0.0000(8) 0.0065(7) 0.0016(8)
C2 0.0188(9) 0.0264(10) 0.0185(9) 0.0008(7) 0.0048(7) 0.0014(7)
C3 0.0188(9) 0.0284(11) 0.0234(10) 0.0018(8) 0.0070(8) -0.0016(8)
C4 0.0273(10) 0.0239(11) 0.0282(11) 0.0003(8) 0.0109(9) -0.0032(8)
C5 0.0262(10) 0.0250(10) 0.0253(10) -0.0018(8) 0.0073(8) 0.0004(8)
C6 0.0233(10) 0.0295(11) 0.0300(11) -0.0026(8) 0.0135(9) 0.0012(8)
C7 0.0224(9) 0.0275(11) 0.0261(10) 0.0005(8) 0.0112(8) -0.0018(8)
C8 0.0186(9) 0.0244(10) 0.0197(9) 0.0019(7) 0.0045(7) 0.0005(7)
C9 0.0214(9) 0.0242(10) 0.0204(9) -0.0008(8) 0.0056(8) 0.0007(8)
C10 0.0227(9) 0.0259(10) 0.0202(10) -0.0008(8) 0.0054(8) 0.0016(8)
C11 0.0309(10) 0.0266(11) 0.0273(11) -0.0022(8) 0.0106(9) 0.0042(9)
C12 0.0282(11) 0.0364(12) 0.0271(11) -0.0037(9) 0.0091(9) 0.0079(9)
C13 0.0258(10) 0.0255(10) 0.0185(9) -0.0021(8) 0.0054(8) -0.0020(8)
C14 0.0226(9) 0.0216(10) 0.0265(10) -0.0019(8) 0.0062(8) -0.0036(8)
C15 0.0273(11) 0.0400(12) 0.0319(12) 0.0059(10) 0.0068(9) -0.0036(9)
C16 0.0255(11) 0.0603(16) 0.0424(14) 0.0122(12) 0.0048(10) 0.0040(11)
C17 0.0253(11) 0.0605(16) 0.0458(15) -0.0016(12) 0.0131(11) 0.0023(11)
C18 0.0339(12) 0.0500(14) 0.0316(12) -0.0019(11) 0.0150(10) -0.0051(10)
C19 0.0269(10) 0.0299(11) 0.0289(11) 0.0007(9) 0.0085(9) -0.0001(9)
C20 0.0337(10) 0.0247(10) 0.0232(10) 0.0006(8) 0.0135(8) 0.0005(8)
C21 0.0439(13) 0.0288(12) 0.0322(12) -0.0024(9) 0.0168(10) -0.0050(10)
C22 0.0672(17) 0.0246(12) 0.0443(14) -0.0027(10) 0.0267(13) -0.0067(12)
C23 0.0742(18) 0.0273(13) 0.0432(14) 0.0073(10) 0.0300(13) 0.0147(12)
C24 0.0477(14) 0.0371(13) 0.0333(12) 0.0064(10) 0.0173(11) 0.0150(11)
C25 0.0361(11) 0.0308(12) 0.0263(11) 0.0007(9) 0.0139(9) 0.0038(9)
C26 0.0385(12) 0.0225(11) 0.0446(13) -0.0005(9) 0.0229(10) 0.0008(9)
C27 0.0680(18) 0.0404(15) 0.0439(16) 0.0119(12) 0.0199(14) 0.0248(14)
C28 0.0472(15) 0.0342(14) 0.0460(15) -0.0091(11) 0.0210(12) 0.0010(11)
C101 0.030(2) 0.032 0.044 -0.005 0.011 -0.003
C102 0.035(2) 0.024 0.073 -0.015 0.017 -0.003
C103 0.055(3) 0.036 0.039 0.002 0.017 -0.006
C104 0.039(2) 0.030 0.083 -0.009 0.040 -0.008
C105 0.033(2) 0.027 0.040 -0.004 0.012 -0.004
C106 0.0267(19) 0.030 0.049 -0.006 0.008 -0.001
C107 0.038(2) 0.037 0.043 0.003 0.019 -0.001
C108 0.047(3) 0.062 0.041 0.000 -0.005 -0.004
#------------------------------------------------------------------------------
_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
Cl11 C103 1.744(7) . ?
Cl12 C104 1.706(6) . ?
S1 C1 1.7123(19) . ?
S1 C12 1.726(2) . ?
P1 F11 1.436(7) . ?
P1 F6 1.512(4) . ?
P1 F2 1.557(5) . ?
P1 F10 1.580(13) . ?
P1 F4 1.586(3) . ?
P1 F7 1.586(8) . ?
P1 F8 1.590(12) . ?
P1 F1 1.606(6) . ?
P1 F5 1.618(4) . ?
P1 F9 1.647(7) . ?
P1 F3 1.650(3) . ?
P1 F12 1.740(8) . ?
O101 C101 1.215(6) . ?
O102 C102 1.210(6) . ?
N101 C107 1.181(9) . ?
N102 C108 1.029(13) . ?
C1 C10 1.391(3) . ?
C1 C2 1.427(3) . ?
C2 C3 1.393(3) . ?
C2 C8 1.444(3) . ?
C3 C4 1.376(3) . ?
C3 H1 0.96(2) . ?
C4 C5 1.400(3) . ?
C4 H2 0.954(19) . ?
C5 C6 1.393(3) . ?
C5 C26 1.519(3) . ?
C6 C7 1.395(3) . ?
C6 H3 0.94(2) . ?
C7 C8 1.387(3) . ?
C7 H4 0.94(2) . ?
C8 C9 1.479(3) . ?
C9 C13 1.379(3) . ?
C9 C10 1.463(3) . ?
C10 C11 1.423(3) . ?
C11 C12 1.355(3) . ?
C11 H5 0.93(2) . ?
C12 H6 0.92(2) . ?
C13 C14 1.476(3) . ?
C13 C20 1.475(3) . ?
C14 C15 1.394(3) . ?
C14 C19 1.400(3) . ?
C15 C16 1.377(3) . ?
C15 H7 0.96(2) . ?
C16 C17 1.382(3) . ?
C16 H8 0.96(2) . ?
C17 C18 1.380(3) . ?
C17 H9 0.94(2) . ?
C18 C19 1.376(3) . ?
C18 H10 0.92(2) . ?
C19 H11 0.946(18) . ?
C20 C21 1.398(3) . ?
C20 C25 1.405(3) . ?
C21 C22 1.386(3) . ?
C21 H12 0.971(19) . ?
C22 C23 1.374(4) . ?
C22 H13 0.92(3) . ?
C23 C24 1.378(3) . ?
C23 H14 0.92(2) . ?
C24 C25 1.377(3) . ?
C24 H15 0.95(2) . ?
C25 H24 0.95(2) . ?
C26 C28 1.519(3) . ?
C26 C27 1.528(3) . ?
C26 H23 0.99(2) . ?
C27 H17 0.99(3) . ?
C27 H18 0.99(3) . ?
C27 H19 1.01(3) . ?
C28 H20 0.97(3) . ?
C28 H21 0.99(3) . ?
C28 H22 0.98(2) . ?
C101 C103 1.457(7) . ?
C101 C105 1.487(7) . ?
C102 C106 1.476(7) . ?
C102 C104 1.474(9) . ?
C103 C104 1.344(7) . ?
C105 C106 1.349(6) . ?
C105 C107 1.420(7) . ?
C106 C108 1.413(7) . ?
C106 C104 1.528(7) 3_656 ?
#------------------------------------------------------------------------------
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 C12 90.05(10) . . ?
F11 P1 F6 150.0(4) . . ?
F11 P1 F2 104.7(5) . . ?
F6 P1 F2 96.0(4) . . ?
F11 P1 F10 93.9(7) . . ?
F6 P1 F4 93.58(19) . . ?
F2 P1 F4 92.6(3) . . ?
F11 P1 F8 97.8(8) . . ?
F10 P1 F8 97.5(8) . . ?
F7 P1 F8 162.3(9) . . ?
F6 P1 F1 91.2(3) . . ?
F2 P1 F1 87.9(4) . . ?
F4 P1 F1 175.2(3) . . ?
F6 P1 F5 90.4(2) . . ?
F2 P1 F5 173.4(4) . . ?
F4 P1 F5 88.5(2) . . ?
F1 P1 F5 90.5(3) . . ?
F11 P1 F9 95.9(5) . . ?
F10 P1 F9 169.4(8) . . ?
F7 P1 F9 88.0(4) . . ?
F8 P1 F9 85.2(6) . . ?
F11 P1 F3 29.5(4) . . ?
F6 P1 F3 177.6(2) . . ?
F2 P1 F3 86.1(4) . . ?
F4 P1 F3 87.52(16) . . ?
F1 P1 F3 87.7(3) . . ?
F5 P1 F3 87.4(2) . . ?
F11 P1 F12 177.2(5) . . ?
F10 P1 F12 88.9(6) . . ?
F7 P1 F12 81.6(4) . . ?
F8 P1 F12 81.2(8) . . ?
F9 P1 F12 81.4(4) . . ?
F9 F4 F11 130.3(7) . . ?
C10 C1 C2 110.90(16) . . ?
C10 C1 S1 112.92(14) . . ?
C2 C1 S1 136.13(15) . . ?
C3 C2 C1 124.11(17) . . ?
C3 C2 C8 129.01(17) . . ?
C1 C2 C8 106.82(16) . . ?
C4 C3 C2 129.37(18) . . ?
C4 C3 H1 115.2(11) . . ?
C2 C3 H1 115.4(11) . . ?
C3 C4 C5 129.91(19) . . ?
C3 C4 H2 115.5(12) . . ?
C5 C4 H2 114.6(12) . . ?
C6 C5 C4 124.89(18) . . ?
C6 C5 C26 118.43(17) . . ?
C4 C5 C26 116.68(17) . . ?
C5 C6 C7 131.14(19) . . ?
C5 C6 H3 115.4(12) . . ?
C7 C6 H3 113.4(12) . . ?
C8 C7 C6 130.03(18) . . ?
C8 C7 H4 116.4(12) . . ?
C6 C7 H4 113.6(12) . . ?
C7 C8 C2 124.36(17) . . ?
C7 C8 C9 127.14(17) . . ?
C2 C8 C9 108.13(15) . . ?
C13 C9 C10 126.43(17) . . ?
C13 C9 C8 127.95(17) . . ?
C10 C9 C8 105.59(15) . . ?
C1 C10 C11 111.40(17) . . ?
C1 C10 C9 108.52(16) . . ?
C11 C10 C9 139.75(18) . . ?
C12 C11 C10 111.72(19) . . ?
C12 C11 H5 122.4(13) . . ?
C10 C11 H5 125.8(13) . . ?
C11 C12 S1 113.89(16) . . ?
C11 C12 H6 128.2(14) . . ?
S1 C12 H6 117.9(14) . . ?
C9 C13 C14 122.57(17) . . ?
C9 C13 C20 120.95(17) . . ?
C14 C13 C20 116.48(16) . . ?
C15 C14 C19 118.67(18) . . ?
C15 C14 C13 120.38(18) . . ?
C19 C14 C13 120.94(17) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H7 120.9(12) . . ?
C14 C15 H7 118.8(12) . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H8 118.6(14) . . ?
C17 C16 H8 120.8(14) . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H9 118.0(15) . . ?
C16 C17 H9 122.0(15) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H10 118.1(14) . . ?
C17 C18 H10 121.7(14) . . ?
C18 C19 C14 120.46(19) . . ?
C18 C19 H11 120.5(11) . . ?
C14 C19 H11 119.1(11) . . ?
C21 C20 C25 118.39(19) . . ?
C21 C20 C13 120.55(18) . . ?
C25 C20 C13 120.98(17) . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H12 119.3(11) . . ?
C20 C21 H12 120.7(11) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H13 120.4(16) . . ?
C21 C22 H13 119.1(16) . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H14 120.2(15) . . ?
C24 C23 H14 119.5(15) . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H15 119.3(14) . . ?
C23 C24 H15 120.8(14) . . ?
C24 C25 C20 120.8(2) . . ?
C24 C25 H24 121.6(11) . . ?
C20 C25 H24 117.6(11) . . ?
C28 C26 C5 114.11(18) . . ?
C28 C26 C27 111.4(2) . . ?
C5 C26 C27 108.50(18) . . ?
C28 C26 H23 107.8(12) . . ?
C5 C26 H23 109.4(12) . . ?
C27 C26 H23 105.3(12) . . ?
C26 C27 H17 108.7(15) . . ?
C26 C27 H18 109.2(15) . . ?
H17 C27 H18 110(2) . . ?
C26 C27 H19 110.2(14) . . ?
H17 C27 H19 111(2) . . ?
H18 C27 H19 108(2) . . ?
C26 C28 H20 111.2(14) . . ?
C26 C28 H21 110.8(16) . . ?
H20 C28 H21 108(2) . . ?
C26 C28 H22 109.6(14) . . ?
H20 C28 H22 107.6(19) . . ?
H21 C28 H22 109.1(19) . . ?
O101 C101 C103 123.5(5) . . ?
O101 C101 C105 119.3(5) . . ?
C103 C101 C105 117.1(4) . . ?
O102 C102 C106 121.3(6) . . ?
O102 C102 C104 121.7(6) . . ?
C106 C102 C104 117.1(5) . . ?
C104 C103 C101 121.4(5) . . ?
C104 C103 Cl11 124.3(5) . . ?
C101 C103 Cl11 114.4(4) . . ?
C103 C104 C102 122.0(5) . . ?
C103 C104 Cl12 121.9(5) . . ?
C102 C104 Cl12 116.1(4) . . ?
C106 C105 C107 121.4(5) . . ?
C106 C105 C101 121.7(5) . . ?
C107 C105 C101 116.9(4) . . ?
C105 C106 C108 122.4(5) . . ?
C105 C106 C102 120.7(5) . . ?
C108 C106 C102 116.8(5) . . ?
N101 C107 C105 179.1(6) . . ?
#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    SIR92
_computing_structure_refinement  SHELXL97
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
#===END

#------------------------------------------------------------------------------
#===END

#------------------------------------------------------------------------------
data_morita-konndo0203
_database_code_CSD               205750
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum            'C15 H14 S '
_chemical_formula_moiety         'C15 H14 S '
_chemical_formula_weight         226.32
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
_cell_length_a                   9.228(4)
_cell_length_b                   6.064(2)
_cell_length_c                   22.113(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.348(5)
_cell_angle_gamma                90
_cell_volume                     1187.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4319
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    173.2
#------------------------------------------------------------------------------
_exptl_crystal_description       Plate
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  0.988
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.62
_diffrn_reflns_number            10892
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_theta_min         ?
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
#------------------------------------------------------------------------------ 
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            ? 
#_symmetry_space_group_name_H-M    ? 

#loop_ 
#_symmetry_equiv_pos_as_xyz 
#'x, y, z' 
#'-x, y+1/2, -z+1/2' 
#'-x, -y, -z' 
#'x, -y-1/2, z-1/2' 
#------------------------------------------------------------------------------ 
_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^)+(0.0434P)^2^+0.2406P] 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         2297
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.037

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 0.97792(5) -0.08033(7) 0.408636(18) 0.03675(16) Uani 1 1 d . . .
C1 C 0.90318(16) 0.0503(2) 0.33726(7) 0.0263(3) Uani 1 1 d . . .
C2 C 0.78739(15) 0.0123(2) 0.28078(6) 0.0242(3) Uani 1 1 d . . .
C3 C 0.69098(16) -0.1642(2) 0.26602(7) 0.0265(3) Uani 1 1 d . . .
C4 C 0.57507(16) -0.2080(2) 0.21044(7) 0.0279(3) Uani 1 1 d . . .
C5 C 0.52754(16) -0.0885(2) 0.15521(7) 0.0281(3) Uani 1 1 d . . .
C6 C 0.58692(18) 0.1166(3) 0.14230(7) 0.0307(3) Uani 1 1 d . . .
C7 C 0.70092(17) 0.2452(2) 0.17918(7) 0.0297(3) Uani 1 1 d . . .
C8 C 0.79308(16) 0.2103(2) 0.24076(7) 0.0260(3) Uani 1 1 d . . .
C9 C 0.90611(17) 0.3493(2) 0.27426(7) 0.0294(3) Uani 1 1 d . . .
C10 C 0.97495(16) 0.2518(2) 0.33415(7) 0.0284(3) Uani 1 1 d . . .
C11 C 1.09219(18) 0.2973(3) 0.39057(8) 0.0366(4) Uani 1 1 d . . .
C12 C 1.10508(19) 0.1357(3) 0.43354(8) 0.0411(4) Uani 1 1 d . . .
C13 C 0.40344(18) -0.1938(3) 0.10224(7) 0.0344(4) Uani 1 1 d . . .
C14 C 0.4704(2) -0.2866(4) 0.05181(9) 0.0474(5) Uani 1 1 d . . .
C15 C 0.2721(2) -0.0416(4) 0.07335(10) 0.0489(5) Uani 1 1 d . . .
H1 H 0.7040(18) -0.276(3) 0.2990(8) 0.033(4) Uiso 1 1 d . . .
H2 H 0.5200(18) -0.341(3) 0.2114(7) 0.029(4) Uiso 1 1 d . . .
H3 H 0.5436(19) 0.169(3) 0.1018(8) 0.036(4) Uiso 1 1 d . . .
H4 H 0.7243(18) 0.385(3) 0.1612(8) 0.030(4) Uiso 1 1 d . . .
H5 H 0.9280(19) 0.484(3) 0.2606(8) 0.038(5) Uiso 1 1 d . . .
H6 H 1.158(2) 0.430(3) 0.3968(9) 0.051(5) Uiso 1 1 d . . .
H7 H 1.170(2) 0.128(3) 0.4756(10) 0.054(6) Uiso 1 1 d . . .
H8 H 0.553(3) -0.397(4) 0.0696(10) 0.062(6) Uiso 1 1 d . . .
H9 H 0.393(2) -0.364(4) 0.0195(10) 0.057(6) Uiso 1 1 d . . .
H10 H 0.516(3) -0.157(4) 0.0303(10) 0.065(6) Uiso 1 1 d . . .
H11 H 0.302(2) 0.083(3) 0.0535(9) 0.039(5) Uiso 1 1 d . . .
H12 H 0.230(3) 0.017(4) 0.1055(12) 0.079(7) Uiso 1 1 d . . .
H13 H 0.196(3) -0.120(4) 0.0427(10) 0.059(6) Uiso 1 1 d . . .
H14 H 0.3628(19) -0.318(3) 0.1209(8) 0.039(5) 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 0.0367(2) 0.0381(3) 0.0314(2) 0.00578(16) 0.00317(16) -0.00490(17)
C1 0.0261(7) 0.0262(7) 0.0287(7) 0.0008(6) 0.0111(6) 0.0001(6)
C2 0.0240(7) 0.0229(7) 0.0287(7) 0.0012(6) 0.0123(6) 0.0019(6)
C3 0.0299(7) 0.0233(7) 0.0285(7) 0.0030(6) 0.0119(6) 0.0013(6)
C4 0.0280(7) 0.0253(7) 0.0325(8) -0.0012(6) 0.0118(6) -0.0025(6)
C5 0.0263(7) 0.0303(7) 0.0299(7) -0.0022(6) 0.0115(6) 0.0032(6)
C6 0.0342(8) 0.0319(8) 0.0264(7) 0.0056(6) 0.0090(6) 0.0051(6)
C7 0.0336(8) 0.0242(7) 0.0342(8) 0.0056(6) 0.0145(6) 0.0040(6)
C8 0.0269(7) 0.0210(7) 0.0342(8) 0.0025(6) 0.0151(6) 0.0030(6)
C9 0.0297(7) 0.0225(7) 0.0394(8) 0.0020(6) 0.0154(6) -0.0008(6)
C10 0.0247(7) 0.0271(7) 0.0363(8) -0.0040(6) 0.0133(6) -0.0014(6)
C11 0.0287(8) 0.0366(9) 0.0443(9) -0.0065(7) 0.0101(7) -0.0061(7)
C12 0.0327(8) 0.0476(10) 0.0380(9) -0.0047(8) 0.0017(7) -0.0055(8)
C13 0.0316(8) 0.0382(9) 0.0324(8) -0.0001(7) 0.0075(6) -0.0035(7)
C14 0.0438(10) 0.0511(11) 0.0437(10) -0.0173(9) 0.0065(8) 0.0043(9)
C15 0.0321(9) 0.0576(13) 0.0502(11) -0.0110(10) 0.0007(8) 0.0085(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 C1 1.7266(15) . ?
S1 C12 1.7412(18) . ?
C1 C10 1.401(2) . ?
C1 C2 1.4153(19) . ?
C2 C3 1.372(2) . ?
C2 C8 1.5013(19) . ?
C3 C4 1.409(2) . ?
C3 H1 0.978(17) . ?
C4 C5 1.381(2) . ?
C4 H2 0.956(17) . ?
C5 C6 1.420(2) . ?
C5 C13 1.528(2) . ?
C6 C7 1.377(2) . ?
C6 H3 0.929(18) . ?
C7 C8 1.404(2) . ?
C7 H4 0.983(17) . ?
C8 C9 1.383(2) . ?
C9 C10 1.426(2) . ?
C9 H5 0.913(19) . ?
C10 C11 1.430(2) . ?
C11 C12 1.347(3) . ?
C11 H6 1.00(2) . ?
C12 H7 0.96(2) . ?
C13 C15 1.515(2) . ?
C13 C14 1.526(2) . ?
C13 H14 0.981(19) . ?
C14 H8 1.01(2) . ?
C14 H9 0.97(2) . ?
C14 H10 1.06(2) . ?
C15 H11 0.955(19) . ?
C15 H12 0.97(3) . ?
C15 H13 0.96(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
C1 S1 C12 90.25(8) . . ?
C10 C1 C2 110.38(13) . . ?
C10 C1 S1 111.86(11) . . ?
C2 C1 S1 137.75(11) . . ?
C3 C2 C1 127.94(13) . . ?
C3 C2 C8 127.74(13) . . ?
C1 C2 C8 104.32(12) . . ?
C2 C3 C4 129.55(14) . . ?
C2 C3 H1 115.4(10) . . ?
C4 C3 H1 115.1(10) . . ?
C5 C4 C3 130.32(14) . . ?
C5 C4 H2 115.1(10) . . ?
C3 C4 H2 114.6(10) . . ?
C4 C5 C6 126.35(14) . . ?
C4 C5 C13 116.20(14) . . ?
C6 C5 C13 117.40(14) . . ?
C7 C6 C5 130.57(14) . . ?
C7 C6 H3 115.2(11) . . ?
C5 C6 H3 114.2(11) . . ?
C6 C7 C8 129.98(14) . . ?
C6 C7 H4 117.7(10) . . ?
C8 C7 H4 112.3(10) . . ?
C9 C8 C7 125.99(14) . . ?
C9 C8 C2 108.53(13) . . ?
C7 C8 C2 125.47(13) . . ?
C8 C9 C10 108.44(13) . . ?
C8 C9 H5 124.8(11) . . ?
C10 C9 H5 126.6(11) . . ?
C1 C10 C9 108.32(13) . . ?
C1 C10 C11 112.19(14) . . ?
C9 C10 C11 139.48(14) . . ?
C12 C11 C10 111.71(15) . . ?
C12 C11 H6 124.1(11) . . ?
C10 C11 H6 124.1(11) . . ?
C11 C12 S1 113.98(13) . . ?
C11 C12 H7 128.7(13) . . ?
S1 C12 H7 117.2(13) . . ?
C15 C13 C14 110.91(16) . . ?
C15 C13 C5 114.00(15) . . ?
C14 C13 C5 110.12(14) . . ?
C15 C13 H14 106.8(10) . . ?
C14 C13 H14 107.8(10) . . ?
C5 C13 H14 106.9(10) . . ?
C13 C14 H8 112.1(13) . . ?
C13 C14 H9 110.4(12) . . ?
H8 C14 H9 106.5(17) . . ?
C13 C14 H10 110.3(12) . . ?
H8 C14 H10 108.4(17) . . ?
H9 C14 H10 108.9(17) . . ?
C13 C15 H11 112.0(11) . . ?
C13 C15 H12 110.6(15) . . ?
H11 C15 H12 106.0(19) . . ?
C13 C15 H13 109.7(13) . . ?
H11 C15 H13 108.7(17) . . ?
H12 C15 H13 110(2) . . ?
#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    SIR92
_computing_structure_refinement  SHELXL97
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
#===END