# Supplementary Material (ESI) for PCCP
# This journal is (c) the Owner Societies 2010


data_global
_journal_name_full               Phys.Chem.Chem.Phys.(PCCP)

_journal_coden_Cambridge         1326
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author             ?
_publ_contact_author_email       Ritu.Kataky@durham.ac.uk

_publ_section_title              
;
Voltage and structure dependent,
self-assembly and electron-transfer properties
of rigid rod molecular wires
;
loop_
_publ_author_name
'Ritu Kataky'
'Francisco A. Aguiar'
_publ_contact_author_name        'Kataky, Ritu'

# Attachment 'B923146C.CIF'

data_H
_database_code_depnum_ccdc_archive 'CCDC 779653'
#TrackingRef 'B923146C.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
1-(4-Biphenylethynyl)-4-[4-(2-cyanoethylsulfanyl)
phenyl]ethynyl-2,5-dihexyloxybenzene
;
_chemical_name_common            
;
1-(4-Biphenylethynyl)-4-(4-(2-cyanoethylsulfanyl)
phenyl)ethynyl-2,5-dihexyloxybenzene
;
_chemical_melting_point          389.7(3)
_chemical_formula_moiety         'C43 H45 N O2 S'
_chemical_formula_sum            'C43 H45 N O2 S'
_chemical_formula_weight         639.86

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                   11.5674(13)
_cell_length_b                   11.8696(13)
_cell_length_c                   13.9863(16)
_cell_angle_alpha                106.21(1)
_cell_angle_beta                 102.50(1)
_cell_angle_gamma                94.14(1)
_cell_volume                     1782.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5811
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      29.98

_exptl_crystal_description       oblong
_exptl_crystal_colour            amber
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;The data collection nominally covered over a full sphere of reciprocal
space, by a combination of 5 sets of \w scans; each set at different
\f angles and each scan (20 sec exposure) covering 0.3\% in \w.
Crystal to detector distance 4.95 cm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         
'60W microfocus Bede Microsource with glass polycapillary optics'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ProteumM APEX CCD area detector'
_diffrn_measurement_method       '\W scans'
_diffrn_detector_area_resol_mean 8
_diffrn_standards_number         0
_diffrn_reflns_number            25344
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8163
_reflns_number_gt                6847
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'SAINT version 6.28A (Bruker, 2002)'
_computing_data_reduction        'SAINT version 6.28A (Bruker, 2002)'
_computing_structure_solution    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.12 (Bruker, 2001)'

_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.
The C(34)H~2~C(35)~2~C(36)~2~C(37)H~3~ chain is disordered between
conformations A and B with occupancies of 0.82 and 0.18, respectively.
Methyl groups [except C(37B)H~3~] were refined as rigid bodies rotating
around C---C bonds, with a common refined U for three H atoms. Other H atoms:
riding model.
;

_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^)+(0.0755P)^2^+0.2512P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8163
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
S S 0.28080(3) 0.50883(3) -0.10560(2) 0.02258(9) Uani 1 1 d . . .
O1 O 0.31088(8) 0.05186(8) 0.27987(8) 0.0286(2) Uani 1 1 d . . .
O2 O 0.71905(8) -0.16578(8) 0.30197(7) 0.0249(2) Uani 1 1 d . . .
N N 0.09811(12) 0.55560(15) -0.34624(11) 0.0479(4) Uani 1 1 d . . .
C1 C 0.19759(12) 0.56847(14) -0.30892(11) 0.0314(3) Uani 1 1 d . . .
C2 C 0.32633(11) 0.58373(13) -0.26260(11) 0.0293(3) Uani 1 1 d . . .
H2A H 0.3515 0.6650 -0.2145 0.038 Uiso 1 1 d R . .
H2B H 0.3697 0.5753 -0.3174 0.038 Uiso 1 1 d R . .
C3 C 0.36224(11) 0.49442(12) -0.20450(10) 0.0253(3) Uani 1 1 d . . .
H3A H 0.4494 0.5102 -0.1729 0.033 Uiso 1 1 d R . .
H3B H 0.3428 0.4129 -0.2526 0.033 Uiso 1 1 d R . .
C4 C 0.32987(10) 0.40031(10) -0.04860(9) 0.0197(2) Uani 1 1 d . . .
C5 C 0.43093(11) 0.34531(11) -0.06074(10) 0.0216(2) Uani 1 1 d . . .
H5 H 0.4771 0.3640 -0.1042 0.026 Uiso 1 1 d R . .
C6 C 0.46385(11) 0.26310(11) -0.00957(10) 0.0219(3) Uani 1 1 d . . .
H6 H 0.5322 0.2256 -0.0187 0.026 Uiso 1 1 d R . .
C7 C 0.39772(11) 0.23511(10) 0.05543(9) 0.0210(2) Uani 1 1 d . . .
C8 C 0.29569(11) 0.29010(11) 0.06651(10) 0.0239(3) Uani 1 1 d . . .
H8 H 0.2492 0.2712 0.1097 0.029 Uiso 1 1 d R . .
C9 C 0.26232(11) 0.37130(11) 0.01525(10) 0.0228(3) Uani 1 1 d . . .
H9 H 0.1931 0.4076 0.0234 0.027 Uiso 1 1 d R . .
C10 C 0.43353(11) 0.15501(11) 0.11271(10) 0.0226(3) Uani 1 1 d . . .
C11 C 0.46051(11) 0.09198(11) 0.16511(10) 0.0227(3) Uani 1 1 d . . .
C12 C 0.48888(11) 0.01702(10) 0.22888(10) 0.0210(2) Uani 1 1 d . . .
C13 C 0.41067(11) -0.00297(11) 0.28869(10) 0.0219(3) Uani 1 1 d . . .
C14 C 0.43793(11) -0.07518(11) 0.35079(10) 0.0230(3) Uani 1 1 d . . .
H14 H 0.3855 -0.0885 0.3915 0.028 Uiso 1 1 d R . .
C15 C 0.54225(11) -0.12880(11) 0.35395(9) 0.0207(2) Uani 1 1 d . . .
C16 C 0.62075(10) -0.10874(10) 0.29418(9) 0.0203(2) Uani 1 1 d . . .
C17 C 0.59390(11) -0.03606(11) 0.23257(10) 0.0211(2) Uani 1 1 d . . .
H17 H 0.6467 -0.0223 0.1923 0.025 Uiso 1 1 d R . .
C18 C 0.57052(11) -0.20474(11) 0.41645(10) 0.0227(3) Uani 1 1 d . . .
C19 C 0.59805(11) -0.26894(11) 0.46804(10) 0.0234(3) Uani 1 1 d . . .
C20 C 0.63815(11) -0.34045(11) 0.53282(10) 0.0217(3) Uani 1 1 d . . .
C21 C 0.74745(11) -0.38380(11) 0.53296(10) 0.0223(3) Uani 1 1 d . . .
H21 H 0.7923 -0.3698 0.4870 0.027 Uiso 1 1 d R . .
C22 C 0.79114(11) -0.44711(11) 0.59949(10) 0.0218(2) Uani 1 1 d . . .
H22 H 0.8661 -0.4750 0.5993 0.026 Uiso 1 1 d R . .
C23 C 0.72587(10) -0.46988(11) 0.66699(9) 0.0201(2) Uani 1 1 d . . .
C24 C 0.61595(12) -0.42758(13) 0.66521(11) 0.0292(3) Uani 1 1 d . . .
H24 H 0.5700 -0.4433 0.7099 0.035 Uiso 1 1 d R . .
C25 C 0.57254(12) -0.36335(13) 0.59984(11) 0.0301(3) Uani 1 1 d . . .
H25 H 0.4981 -0.3347 0.6007 0.036 Uiso 1 1 d R . .
C26 C 0.77458(11) -0.53409(10) 0.74184(9) 0.0207(2) Uani 1 1 d . . .
C27 C 0.89404(11) -0.51533(11) 0.79039(10) 0.0241(3) Uani 1 1 d . . .
H27 H 0.9476 -0.4618 0.7756 0.029 Uiso 1 1 d R . .
C28 C 0.93761(12) -0.57396(12) 0.86093(10) 0.0274(3) Uani 1 1 d . . .
H28 H 1.0204 -0.5596 0.8942 0.033 Uiso 1 1 d R . .
C29 C 0.86103(12) -0.65341(12) 0.88349(10) 0.0287(3) Uani 1 1 d . . .
H29 H 0.8913 -0.6932 0.9318 0.034 Uiso 1 1 d R . .
C30 C 0.73989(12) -0.67399(12) 0.83427(10) 0.0276(3) Uani 1 1 d . . .
H30 H 0.6869 -0.7281 0.8491 0.033 Uiso 1 1 d R . .
C31 C 0.69625(11) -0.61528(11) 0.76378(10) 0.0248(3) Uani 1 1 d . . .
H31 H 0.6136 -0.6301 0.7300 0.030 Uiso 1 1 d R . .
C32 C 0.22083(11) 0.02242(12) 0.32843(11) 0.0278(3) Uani 1 1 d . A .
H321 H 0.2538 0.0441 0.4037 0.036 Uiso 1 1 d R . .
H322 H 0.1920 -0.0637 0.3020 0.036 Uiso 1 1 d R . .
C33 C 0.11916(12) 0.09119(13) 0.30383(13) 0.0350(3) Uani 1 1 d . . .
H331 H 0.0608 0.0804 0.3441 0.045 Uiso 1 1 d R A .
H332 H 0.1515 0.1765 0.3267 0.045 Uiso 1 1 d R . .
C34A C 0.05303(16) 0.05712(15) 0.19541(15) 0.0273(4) Uani 0.82 1 d P A 1
H341 H 0.0238 -0.0289 0.1709 0.035 Uiso 0.82 1 d PR A 1
H342 H 0.1095 0.0728 0.1551 0.035 Uiso 0.82 1 d PR A 1
C35A C -0.05202(15) 0.12589(15) 0.17573(14) 0.0296(4) Uani 0.82 1 d P A 1
H351 H -0.1050 0.1150 0.2203 0.038 Uiso 0.82 1 d PR A 1
H352 H -0.0217 0.2115 0.1959 0.038 Uiso 0.82 1 d PR A 1
C36A C -0.12349(17) 0.08654(18) 0.06365(16) 0.0385(4) Uani 0.82 1 d P A 1
H361 H -0.0713 0.1011 0.0195 0.050 Uiso 0.82 1 d PR A 1
H362 H -0.1503 0.0001 0.0424 0.050 Uiso 0.82 1 d PR A 1
C34B C 0.0843(9) 0.0569(9) 0.1624(8) 0.034(2) Uiso 0.18 1 d P A 2
H34A H 0.1592 0.0710 0.1415 0.044 Uiso 0.18 1 calc PR A 2
H34B H 0.0518 -0.0282 0.1306 0.044 Uiso 0.18 1 calc PR A 2
C35B C -0.0075(8) 0.1322(8) 0.1206(8) 0.042(2) Uiso 0.18 1 d P A 2
H353 H 0.0194 0.2185 0.1502 0.054 Uiso 0.18 1 d PR A 2
H354 H 0.0032 0.1039 0.0499 0.054 Uiso 0.18 1 d PR A 2
C36B C -0.1337(8) 0.0964(8) 0.1263(8) 0.0382(19) Uiso 0.18 1 d P A 2
H363 H -0.1410 0.1293 0.1977 0.050 Uiso 0.18 1 d PR A 2
H364 H -0.1521 0.0090 0.1062 0.050 Uiso 0.18 1 d PR A 2
C37 C -0.23119(15) 0.14947(16) 0.04748(15) 0.0477(4) Uani 1 1 d . . .
H371 H -0.2881 0.1277 0.0842 0.073(4) Uiso 1 1 d R A .
H372 H -0.2694 0.1260 -0.0262 0.073(4) Uiso 1 1 d R . .
H373 H -0.2062 0.2354 0.0728 0.073(4) Uiso 1 1 d R . .
C38 C 0.80958(11) -0.13795(11) 0.25298(10) 0.0228(3) Uani 1 1 d . . .
H381 H 0.8374 -0.0516 0.2773 0.030 Uiso 1 1 d R . .
H382 H 0.7772 -0.1624 0.1775 0.030 Uiso 1 1 d R . .
C39 C 0.91187(11) -0.20487(11) 0.28071(10) 0.0243(3) Uani 1 1 d . . .
H391 H 0.9704 -0.1962 0.2402 0.032 Uiso 1 1 d R . .
H392 H 0.8806 -0.2902 0.2610 0.032 Uiso 1 1 d R . .
C40 C 0.97619(12) -0.16292(12) 0.39453(10) 0.0281(3) Uani 1 1 d . . .
H401 H 0.9191 -0.1764 0.4351 0.037 Uiso 1 1 d R . .
H402 H 1.0035 -0.0766 0.4154 0.037 Uiso 1 1 d R . .
C41 C 1.08395(11) -0.22661(12) 0.41937(10) 0.0262(3) Uani 1 1 d . . .
H411 H 1.0550 -0.3111 0.4076 0.034 Uiso 1 1 d R . .
H412 H 1.1349 -0.2231 0.3715 0.034 Uiso 1 1 d R . .
C42 C 1.15918(14) -0.17464(15) 0.52883(12) 0.0405(4) Uani 1 1 d . . .
H42A H 1.1826 -0.0887 0.5425 0.053 Uiso 1 1 d R . .
H42B H 1.1100 -0.1842 0.5766 0.053 Uiso 1 1 d R . .
C43 C 1.27143(13) -0.23162(13) 0.55078(12) 0.0354(3) Uani 1 1 d . . .
H431 H 1.2492 -0.3170 0.5368 0.052(3) Uiso 1 1 d R . .
H432 H 1.3145 -0.1962 0.6230 0.052(3) Uiso 1 1 d R . .
H433 H 1.3230 -0.2184 0.5067 0.052(3) 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
S 0.02257(16) 0.02478(16) 0.02655(17) 0.01503(13) 0.00800(12) 0.00747(12)
O1 0.0212(4) 0.0329(5) 0.0411(6) 0.0225(4) 0.0097(4) 0.0112(4)
O2 0.0201(4) 0.0293(5) 0.0338(5) 0.0197(4) 0.0089(4) 0.0098(4)
N 0.0270(7) 0.0815(11) 0.0472(8) 0.0360(8) 0.0104(6) 0.0149(7)
C1 0.0284(7) 0.0456(8) 0.0305(7) 0.0227(6) 0.0118(6) 0.0107(6)
C2 0.0217(6) 0.0416(8) 0.0331(7) 0.0249(6) 0.0064(5) 0.0046(5)
C3 0.0209(6) 0.0349(7) 0.0275(7) 0.0183(6) 0.0084(5) 0.0074(5)
C4 0.0195(5) 0.0189(5) 0.0203(6) 0.0087(5) 0.0005(4) 0.0025(4)
C5 0.0196(6) 0.0241(6) 0.0238(6) 0.0117(5) 0.0052(5) 0.0033(5)
C6 0.0184(6) 0.0227(6) 0.0251(6) 0.0096(5) 0.0028(5) 0.0052(5)
C7 0.0223(6) 0.0189(6) 0.0215(6) 0.0091(5) 0.0012(5) 0.0031(4)
C8 0.0249(6) 0.0271(6) 0.0250(6) 0.0136(5) 0.0084(5) 0.0066(5)
C9 0.0227(6) 0.0247(6) 0.0249(6) 0.0114(5) 0.0068(5) 0.0087(5)
C10 0.0213(6) 0.0226(6) 0.0256(6) 0.0110(5) 0.0041(5) 0.0039(5)
C11 0.0201(6) 0.0221(6) 0.0269(7) 0.0107(5) 0.0036(5) 0.0034(5)
C12 0.0215(6) 0.0188(6) 0.0225(6) 0.0094(5) 0.0012(5) 0.0023(4)
C13 0.0179(6) 0.0214(6) 0.0269(6) 0.0105(5) 0.0021(5) 0.0044(4)
C14 0.0204(6) 0.0260(6) 0.0259(6) 0.0132(5) 0.0054(5) 0.0033(5)
C15 0.0197(6) 0.0215(6) 0.0217(6) 0.0108(5) 0.0015(5) 0.0024(4)
C16 0.0177(5) 0.0197(6) 0.0237(6) 0.0087(5) 0.0024(5) 0.0041(4)
C17 0.0214(6) 0.0215(6) 0.0229(6) 0.0112(5) 0.0051(5) 0.0033(5)
C18 0.0194(6) 0.0266(6) 0.0248(6) 0.0128(5) 0.0043(5) 0.0035(5)
C19 0.0195(6) 0.0284(6) 0.0258(7) 0.0137(5) 0.0052(5) 0.0047(5)
C20 0.0210(6) 0.0243(6) 0.0215(6) 0.0115(5) 0.0022(5) 0.0040(5)
C21 0.0236(6) 0.0249(6) 0.0228(6) 0.0111(5) 0.0090(5) 0.0049(5)
C22 0.0194(6) 0.0235(6) 0.0246(6) 0.0093(5) 0.0058(5) 0.0076(5)
C23 0.0200(6) 0.0222(6) 0.0189(6) 0.0087(5) 0.0025(5) 0.0049(4)
C24 0.0225(6) 0.0448(8) 0.0332(7) 0.0258(6) 0.0123(5) 0.0129(6)
C25 0.0215(6) 0.0447(8) 0.0362(8) 0.0268(7) 0.0096(5) 0.0149(6)
C26 0.0304(6) 0.0201(6) 0.0172(6) 0.0094(5) 0.0100(5) 0.0109(5)
C27 0.0255(6) 0.0272(6) 0.0227(6) 0.0091(5) 0.0093(5) 0.0073(5)
C28 0.0240(6) 0.0362(7) 0.0241(7) 0.0110(6) 0.0049(5) 0.0128(5)
C29 0.0346(7) 0.0317(7) 0.0237(7) 0.0130(6) 0.0061(5) 0.0156(6)
C30 0.0329(7) 0.0265(6) 0.0274(7) 0.0144(5) 0.0073(5) 0.0046(5)
C31 0.0224(6) 0.0269(6) 0.0258(7) 0.0123(5) 0.0021(5) 0.0029(5)
C32 0.0210(6) 0.0314(7) 0.0333(7) 0.0124(6) 0.0072(5) 0.0062(5)
C33 0.0229(6) 0.0326(7) 0.0485(9) 0.0108(7) 0.0074(6) 0.0085(5)
C34A 0.0244(8) 0.0299(9) 0.0301(9) 0.0112(7) 0.0081(8) 0.0084(7)
C35A 0.0276(8) 0.0311(8) 0.0334(9) 0.0127(7) 0.0086(7) 0.0107(7)
C36A 0.0393(10) 0.0397(10) 0.0360(11) 0.0116(8) 0.0041(8) 0.0167(8)
C37 0.0365(8) 0.0488(10) 0.0625(12) 0.0268(9) 0.0062(8) 0.0141(7)
C38 0.0208(6) 0.0242(6) 0.0258(6) 0.0102(5) 0.0067(5) 0.0039(5)
C39 0.0211(6) 0.0238(6) 0.0278(7) 0.0067(5) 0.0064(5) 0.0056(5)
C40 0.0253(6) 0.0288(7) 0.0283(7) 0.0058(5) 0.0038(5) 0.0106(5)
C41 0.0236(6) 0.0259(6) 0.0287(7) 0.0075(5) 0.0047(5) 0.0083(5)
C42 0.0375(8) 0.0395(8) 0.0343(8) 0.0009(7) -0.0031(6) 0.0179(7)
C43 0.0300(7) 0.0328(7) 0.0377(8) 0.0095(6) -0.0032(6) 0.0086(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
S C4 1.7606(12) . ?
S C3 1.8125(13) . ?
O1 C13 1.3649(14) . ?
O1 C32 1.4335(16) . ?
O2 C16 1.3645(14) . ?
O2 C38 1.4360(15) . ?
N C1 1.1358(19) . ?
C1 C2 1.4657(18) . ?
C2 C3 1.5345(17) . ?
C4 C5 1.3985(17) . ?
C4 C9 1.4005(18) . ?
C5 C6 1.3910(16) . ?
C6 C7 1.3982(17) . ?
C7 C8 1.4060(17) . ?
C7 C10 1.4338(16) . ?
C8 C9 1.3827(17) . ?
C10 C11 1.1979(18) . ?
C11 C12 1.4329(17) . ?
C12 C17 1.4060(17) . ?
C12 C13 1.4078(18) . ?
C13 C14 1.3872(17) . ?
C14 C15 1.4023(17) . ?
C15 C16 1.4102(17) . ?
C15 C18 1.4291(16) . ?
C16 C17 1.3861(16) . ?
C18 C19 1.2023(18) . ?
C19 C20 1.4354(17) . ?
C20 C25 1.3961(18) . ?
C20 C21 1.3988(17) . ?
C21 C22 1.3885(17) . ?
C22 C23 1.3985(17) . ?
C23 C24 1.3982(17) . ?
C23 C26 1.4988(16) . ?
C24 C25 1.3838(18) . ?
C26 C27 1.3730(18) . ?
C26 C31 1.4154(18) . ?
C27 C28 1.3894(18) . ?
C28 C29 1.393(2) . ?
C29 C30 1.3915(19) . ?
C30 C31 1.3897(17) . ?
C32 C33 1.5126(18) . ?
C33 C34A 1.469(2) . ?
C33 C34B 1.850(10) . ?
C34A C35A 1.530(2) . ?
C35A C36A 1.528(3) . ?
C36A C37 1.506(2) . ?
C34B C35B 1.558(13) . ?
C35B C36B 1.516(13) . ?
C36B C37 1.684(10) . ?
C38 C39 1.5135(17) . ?
C39 C40 1.5254(18) . ?
C40 C41 1.5302(17) . ?
C41 C42 1.517(2) . ?
C42 C43 1.5192(19) . ?

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
C4 S C3 102.77(6) . . ?
C13 O1 C32 117.97(10) . . ?
C16 O2 C38 118.03(9) . . ?
N C1 C2 178.92(18) . . ?
C1 C2 C3 113.36(11) . . ?
C2 C3 S 108.58(9) . . ?
C5 C4 C9 119.22(11) . . ?
C5 C4 S 124.88(9) . . ?
C9 C4 S 115.88(9) . . ?
C6 C5 C4 120.19(11) . . ?
C5 C6 C7 120.81(11) . . ?
C6 C7 C8 118.61(11) . . ?
C6 C7 C10 121.64(11) . . ?
C8 C7 C10 119.73(11) . . ?
C9 C8 C7 120.70(12) . . ?
C8 C9 C4 120.46(11) . . ?
C11 C10 C7 176.05(14) . . ?
C10 C11 C12 177.97(13) . . ?
C17 C12 C13 119.88(11) . . ?
C17 C12 C11 120.74(11) . . ?
C13 C12 C11 119.39(11) . . ?
O1 C13 C14 124.67(11) . . ?
O1 C13 C12 115.72(11) . . ?
C14 C13 C12 119.61(11) . . ?
C13 C14 C15 120.54(11) . . ?
C14 C15 C16 119.92(11) . . ?
C14 C15 C18 121.11(11) . . ?
C16 C15 C18 118.97(11) . . ?
O2 C16 C17 125.07(11) . . ?
O2 C16 C15 115.36(10) . . ?
C17 C16 C15 119.56(11) . . ?
C16 C17 C12 120.49(11) . . ?
C19 C18 C15 177.70(13) . . ?
C18 C19 C20 176.25(13) . . ?
C25 C20 C21 118.86(11) . . ?
C25 C20 C19 121.13(11) . . ?
C21 C20 C19 119.94(11) . . ?
C22 C21 C20 120.78(11) . . ?
C21 C22 C23 120.52(11) . . ?
C24 C23 C22 118.23(11) . . ?
C24 C23 C26 120.91(11) . . ?
C22 C23 C26 120.83(10) . . ?
C25 C24 C23 121.51(12) . . ?
C24 C25 C20 120.09(12) . . ?
C27 C26 C31 119.02(11) . . ?
C27 C26 C23 121.33(11) . . ?
C31 C26 C23 119.65(11) . . ?
C26 C27 C28 120.71(12) . . ?
C27 C28 C29 120.66(12) . . ?
C30 C29 C28 119.26(12) . . ?
C31 C30 C29 120.10(12) . . ?
C30 C31 C26 120.25(12) . . ?
O1 C32 C33 107.30(11) . . ?
C34A C33 C32 115.75(13) . . ?
C32 C33 C34B 104.3(3) . . ?
C33 C34A C35A 113.49(15) . . ?
C36A C35A C34A 113.23(14) . . ?
C37 C36A C35A 112.29(16) . . ?
C35B C34B C33 113.2(7) . . ?
C36B C35B C34B 113.2(8) . . ?
C35B C36B C37 109.4(7) . . ?
O2 C38 C39 107.20(10) . . ?
C38 C39 C40 113.79(11) . . ?
C39 C40 C41 112.73(11) . . ?
C42 C41 C40 113.54(11) . . ?
C41 C42 C43 113.41(12) . . ?

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
C12 C13 O1 C32 172.04(11) . . . . ?
C13 O1 C32 C33 -177.95(11) . . . . ?
O1 C32 C33 C34A 66.77(17) . . . . ?
C32 C33 C34A C35A 177.54(13) . . . . ?
C33 C34A C35A C36A -177.64(16) . . . . ?
C34A C35A C36A C37 176.09(16) . . . . ?
O1 C32 C33 C34B 51.8(3) . . . . ?
C32 C33 C34B C35B -172.2(6) . . . . ?
C33 C34B C35B C36B -72.1(9) . . . . ?
C34B C35B C36B C37 -162.1(7) . . . . ?
C1 C2 C3 S -57.79(14) . . . . ?
C2 C3 S C4 179.11(9) . . . . ?
C3 S C4 C5 15.83(12) . . . . ?
C17 C16 O2 C38 8.08(18) . . . . ?
C16 O2 C38 C39 175.37(10) . . . . ?
O2 C38 C39 C40 -66.42(14) . . . . ?
C38 C39 C40 C41 -176.41(11) . . . . ?
C39 C40 C41 C42 171.96(12) . . . . ?
C40 C41 C42 C43 -175.39(13) . . . . ?
C22 C23 C26 C27 37.72(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.051

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