# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'John Reynolds'
_publ_contact_author_address     
;
Chemistry Department
University of Florida
Box 117200
Gainesville
FI
32611
UNITED STATES OF AMERICA
;

_publ_contact_author_email       REYNOLDS@CHEM.UFL.EDU

_publ_section_title              
;
Conformational Locking for Band Gap Control in
3,4-Propylenedioxythiophene Based Electrochromic Polymers
;
loop_
_publ_author_name
'John Reynolds'
'Khalil Abboud'
'J.S.Cowart Junior'
'Ryan M. Walczak'

# Attachment 'rmw1.cif'

data_rmw1
_database_code_depnum_ccdc_archive 'CCDC 293188'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H30 O6 S2'
_chemical_formula_weight         466.59

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'
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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   12.8140(7)
_cell_length_b                   11.3396(6)
_cell_length_c                   15.5221(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.432(1)
_cell_angle_gamma                90.00
_cell_volume                     2253.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    105
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       prisms
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9479
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL v6.12 (Bruker 1998)'

_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  'SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        '< 1'
_diffrn_reflns_number            14603
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5124
_reflns_number_gt                3856
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_cell_refinement       
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.12 (Bruker 2000)'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_molecular_graphics    'Bruker SHELXTL v6.12'
_computing_publication_material  'Bruker SHELXTL v6.12'

_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^)+(0.0518P)^2^] 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         5124
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.002
_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 0.71589(3) 0.63423(3) 0.09192(3) 0.02830(11) Uani 1 1 d . . .
S2 S 0.58109(3) 0.81884(4) 0.20494(3) 0.03227(12) Uani 1 1 d . . .
O1 O 0.74751(8) 0.66106(9) -0.15489(7) 0.0271(2) Uani 1 1 d . . .
O2 O 0.66720(8) 0.87549(8) -0.08365(6) 0.0216(2) Uani 1 1 d . . .
O3 O 0.71016(8) 1.04210(8) 0.05273(6) 0.0221(2) Uani 1 1 d . . .
O4 O 0.62112(9) 1.15721(9) 0.20326(6) 0.0291(3) Uani 1 1 d . . .
O5 O 0.96787(8) 0.92713(9) -0.16355(6) 0.0260(2) Uani 1 1 d . . .
O6 O 0.81286(7) 1.29827(9) 0.01110(6) 0.0238(2) Uani 1 1 d . . .
C1 C 0.74523(12) 0.58635(13) -0.00918(10) 0.0280(3) Uani 1 1 d . . .
H1A H 0.7677 0.5105 -0.0217 0.034 Uiso 1 1 calc R . .
C2 C 0.73139(12) 0.67347(13) -0.06834(10) 0.0242(3) Uani 1 1 d . . .
C3 C 0.69470(11) 0.78063(12) -0.03255(9) 0.0210(3) Uani 1 1 d . . .
C4 C 0.68300(11) 0.77490(12) 0.05452(9) 0.0223(3) Uani 1 1 d . . .
C5 C 0.64557(11) 0.86271(13) 0.11413(9) 0.0230(3) Uani 1 1 d . . .
C6 C 0.65633(11) 0.98305(13) 0.11345(9) 0.0220(3) Uani 1 1 d . . .
C7 C 0.61261(12) 1.03893(14) 0.18589(9) 0.0267(3) Uani 1 1 d . . .
C8 C 0.56873(13) 0.96124(15) 0.24013(10) 0.0333(4) Uani 1 1 d . . .
H8A H 0.5360 0.9826 0.2902 0.040 Uiso 1 1 calc R . .
C9 C 0.82913(11) 0.73763(13) -0.18331(10) 0.0261(3) Uani 1 1 d . . .
H9A H 0.8573 0.7045 -0.2351 0.031 Uiso 1 1 calc R . .
H9B H 0.8851 0.7394 -0.1392 0.031 Uiso 1 1 calc R . .
C10 C 0.75556(11) 0.92912(12) -0.12329(9) 0.0223(3) Uani 1 1 d . . .
H10A H 0.8129 0.9341 -0.0806 0.027 Uiso 1 1 calc R . .
H10B H 0.7368 1.0090 -0.1400 0.027 Uiso 1 1 calc R . .
C11 C 0.64964(12) 1.13217(12) 0.00750(9) 0.0224(3) Uani 1 1 d . . .
H11A H 0.5797 1.1023 -0.0049 0.027 Uiso 1 1 calc R . .
H11B H 0.6809 1.1480 -0.0471 0.027 Uiso 1 1 calc R . .
C12 C 0.57699(12) 1.23430(14) 0.13713(10) 0.0274(3) Uani 1 1 d . . .
H12A H 0.5674 1.3118 0.1620 0.033 Uiso 1 1 calc R . .
H12B H 0.5085 1.2047 0.1191 0.033 Uiso 1 1 calc R . .
C13 C 0.70904(12) 0.86528(14) -0.27484(10) 0.0297(4) Uani 1 1 d . . .
H13A H 0.6474 0.8273 -0.2553 0.045 Uiso 1 1 calc R . .
H13B H 0.7337 0.8238 -0.3239 0.045 Uiso 1 1 calc R . .
H13C H 0.6929 0.9452 -0.2907 0.045 Uiso 1 1 calc R . .
C14 C 0.79381(11) 0.86442(12) -0.20234(9) 0.0216(3) Uani 1 1 d . . .
C15 C 0.88925(11) 0.93335(14) -0.23088(9) 0.0251(3) Uani 1 1 d . . .
H15A H 0.9148 0.8995 -0.2834 0.030 Uiso 1 1 calc R . .
H15B H 0.8704 1.0149 -0.2422 0.030 Uiso 1 1 calc R . .
C16 C 1.05518(12) 1.00479(14) -0.17412(10) 0.0292(3) Uani 1 1 d . . .
H16A H 1.0780 0.9976 -0.2327 0.035 Uiso 1 1 calc R . .
H16B H 1.1125 0.9797 -0.1356 0.035 Uiso 1 1 calc R . .
C17 C 1.03156(12) 1.13336(13) -0.15637(10) 0.0281(3) Uani 1 1 d . . .
H17A H 1.0958 1.1782 -0.1595 0.034 Uiso 1 1 calc R . .
H17B H 0.9834 1.1622 -0.2015 0.034 Uiso 1 1 calc R . .
C18 C 0.98500(13) 1.15680(13) -0.06981(10) 0.0279(3) Uani 1 1 d . . .
H18A H 1.0253 1.1145 -0.0254 0.033 Uiso 1 1 calc R . .
H18B H 0.9142 1.1263 -0.0709 0.033 Uiso 1 1 calc R . .
C19 C 0.98294(12) 1.28740(13) -0.04641(10) 0.0261(3) Uani 1 1 d . . .
H19A H 1.0541 1.3147 -0.0362 0.031 Uiso 1 1 calc R . .
H19B H 0.9528 1.3313 -0.0950 0.031 Uiso 1 1 calc R . .
C20 C 0.92163(11) 1.31385(14) 0.03224(10) 0.0265(3) Uani 1 1 d . . .
H20A H 0.9432 1.2612 0.0789 0.032 Uiso 1 1 calc R . .
H20B H 0.9348 1.3943 0.0510 0.032 Uiso 1 1 calc R . .
C21 C 0.75143(11) 1.28981(13) 0.08505(9) 0.0225(3) Uani 1 1 d . . .
H21A H 0.7472 1.3663 0.1127 0.027 Uiso 1 1 calc R . .
H21B H 0.7835 1.2348 0.1261 0.027 Uiso 1 1 calc R . .
C22 C 0.64213(11) 1.24731(13) 0.05735(9) 0.0218(3) Uani 1 1 d . . .
C23 C 0.58512(12) 1.33650(13) -0.00207(10) 0.0276(3) Uani 1 1 d . . .
H23A H 0.5768 1.4095 0.0283 0.041 Uiso 1 1 calc R . .
H23B H 0.5177 1.3059 -0.0197 0.041 Uiso 1 1 calc R . .
H23C H 0.6252 1.3499 -0.0520 0.041 Uiso 1 1 calc 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 0.0312(2) 0.02172(19) 0.0319(2) 0.00740(16) 0.00071(16) -0.00296(16)
S2 0.0401(2) 0.0307(2) 0.0267(2) 0.00679(17) 0.00930(17) -0.00581(18)
O1 0.0305(6) 0.0217(5) 0.0293(6) -0.0044(4) 0.0026(4) -0.0048(4)
O2 0.0223(5) 0.0199(5) 0.0227(5) 0.0032(4) 0.0013(4) -0.0008(4)
O3 0.0233(5) 0.0203(5) 0.0232(5) 0.0024(4) 0.0057(4) -0.0023(4)
O4 0.0392(7) 0.0270(6) 0.0212(5) -0.0020(4) 0.0039(4) -0.0009(5)
O5 0.0210(5) 0.0283(6) 0.0284(6) 0.0046(4) -0.0015(4) -0.0032(4)
O6 0.0187(5) 0.0297(6) 0.0231(5) 0.0021(4) -0.0003(4) -0.0029(4)
C1 0.0292(8) 0.0184(7) 0.0365(9) 0.0014(6) 0.0015(7) -0.0036(6)
C2 0.0224(8) 0.0206(7) 0.0296(8) -0.0015(6) 0.0008(6) -0.0053(6)
C3 0.0181(7) 0.0180(7) 0.0269(8) 0.0018(6) -0.0007(5) -0.0043(6)
C4 0.0219(7) 0.0190(7) 0.0259(8) 0.0031(6) -0.0009(6) -0.0044(6)
C5 0.0229(7) 0.0264(8) 0.0198(7) 0.0040(6) 0.0012(6) -0.0028(6)
C6 0.0210(7) 0.0254(8) 0.0197(7) 0.0024(6) 0.0009(5) -0.0032(6)
C7 0.0292(8) 0.0284(8) 0.0224(8) -0.0003(6) 0.0022(6) -0.0012(7)
C8 0.0410(10) 0.0358(9) 0.0239(8) 0.0008(7) 0.0095(7) -0.0004(8)
C9 0.0265(8) 0.0245(8) 0.0275(8) -0.0025(6) 0.0043(6) -0.0011(6)
C10 0.0248(8) 0.0188(7) 0.0235(7) 0.0010(6) 0.0033(6) -0.0034(6)
C11 0.0264(8) 0.0208(7) 0.0199(7) 0.0013(6) 0.0009(6) -0.0030(6)
C12 0.0271(8) 0.0268(8) 0.0286(8) -0.0008(6) 0.0060(6) 0.0011(7)
C13 0.0291(8) 0.0346(9) 0.0251(8) -0.0002(7) -0.0035(6) -0.0016(7)
C14 0.0228(7) 0.0223(7) 0.0198(7) -0.0006(6) -0.0005(5) -0.0015(6)
C15 0.0264(8) 0.0283(8) 0.0205(7) 0.0014(6) 0.0008(6) -0.0004(6)
C16 0.0201(8) 0.0329(9) 0.0350(9) 0.0020(7) 0.0051(6) -0.0030(6)
C17 0.0263(8) 0.0289(8) 0.0294(8) 0.0036(7) 0.0043(6) -0.0042(7)
C18 0.0279(8) 0.0278(8) 0.0281(8) 0.0032(6) 0.0030(6) -0.0038(7)
C19 0.0202(7) 0.0300(8) 0.0280(8) 0.0013(6) -0.0004(6) -0.0059(6)
C20 0.0215(8) 0.0297(8) 0.0279(8) -0.0014(7) -0.0036(6) -0.0049(6)
C21 0.0232(7) 0.0221(7) 0.0222(7) -0.0021(6) 0.0003(6) -0.0009(6)
C22 0.0222(7) 0.0216(7) 0.0215(7) -0.0010(6) 0.0006(5) -0.0015(6)
C23 0.0245(8) 0.0259(8) 0.0320(9) 0.0016(7) -0.0026(6) -0.0010(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 1.7173(17) . ?
S1 C4 1.7431(14) . ?
S2 C8 1.7141(17) . ?
S2 C5 1.7366(15) . ?
O1 C2 1.3751(18) . ?
O1 C9 1.4427(18) . ?
O2 C3 1.3736(16) . ?
O2 C10 1.4455(17) . ?
O3 C6 1.3666(17) . ?
O3 C11 1.4461(17) . ?
O4 C7 1.3716(18) . ?
O4 C12 1.4451(18) . ?
O5 C15 1.4224(16) . ?
O5 C16 1.4386(18) . ?
O6 C21 1.4224(17) . ?
O6 C20 1.4292(17) . ?
C1 C2 1.355(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.424(2) . ?
C3 C4 1.368(2) . ?
C4 C5 1.454(2) . ?
C5 C6 1.372(2) . ?
C6 C7 1.426(2) . ?
C7 C8 1.357(2) . ?
C8 H8A 0.9300 . ?
C9 C14 1.532(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C14 1.528(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C22 1.523(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C22 1.530(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.5305(19) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.533(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.517(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.517(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.525(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.510(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.5256(19) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.533(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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 92.53(7) . . ?
C8 S2 C5 92.42(7) . . ?
C2 O1 C9 112.21(11) . . ?
C3 O2 C10 112.89(11) . . ?
C6 O3 C11 113.88(11) . . ?
C7 O4 C12 115.25(11) . . ?
C15 O5 C16 114.57(11) . . ?
C21 O6 C20 113.01(10) . . ?
C2 C1 S1 111.18(12) . . ?
C2 C1 H1A 124.4 . . ?
S1 C1 H1A 124.4 . . ?
C1 C2 O1 124.51(14) . . ?
C1 C2 C3 113.17(14) . . ?
O1 C2 C3 122.29(13) . . ?
C4 C3 O2 124.86(13) . . ?
C4 C3 C2 113.38(13) . . ?
O2 C3 C2 121.58(13) . . ?
C3 C4 C5 130.47(13) . . ?
C3 C4 S1 109.73(11) . . ?
C5 C4 S1 119.75(11) . . ?
C6 C5 C4 129.81(13) . . ?
C6 C5 S2 110.04(11) . . ?
C4 C5 S2 120.09(11) . . ?
O3 C6 C5 123.13(13) . . ?
O3 C6 C7 123.56(13) . . ?
C5 C6 C7 113.14(13) . . ?
C8 C7 O4 123.00(14) . . ?
C8 C7 C6 112.81(15) . . ?
O4 C7 C6 123.98(13) . . ?
C7 C8 S2 111.57(13) . . ?
C7 C8 H8A 124.2 . . ?
S2 C8 H8A 124.2 . . ?
O1 C9 C14 114.31(12) . . ?
O1 C9 H9A 108.7 . . ?
C14 C9 H9A 108.7 . . ?
O1 C9 H9B 108.7 . . ?
C14 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O2 C10 C14 115.06(11) . . ?
O2 C10 H10A 108.5 . . ?
C14 C10 H10A 108.5 . . ?
O2 C10 H10B 108.5 . . ?
C14 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
O3 C11 C22 113.77(11) . . ?
O3 C11 H11A 108.8 . . ?
C22 C11 H11A 108.8 . . ?
O3 C11 H11B 108.8 . . ?
C22 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O4 C12 C22 115.01(12) . . ?
O4 C12 H12A 108.5 . . ?
C22 C12 H12A 108.5 . . ?
O4 C12 H12B 108.5 . . ?
C22 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C13 110.22(12) . . ?
C10 C14 C9 113.44(12) . . ?
C13 C14 C9 110.02(12) . . ?
C10 C14 C15 105.92(11) . . ?
C13 C14 C15 109.53(12) . . ?
C9 C14 C15 107.55(12) . . ?
O5 C15 C14 108.14(11) . . ?
O5 C15 H15A 110.1 . . ?
C14 C15 H15A 110.1 . . ?
O5 C15 H15B 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
O5 C16 C17 113.93(13) . . ?
O5 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
O5 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 C16 114.74(12) . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 C19 113.12(12) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 113.60(12) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O6 C20 C19 109.01(11) . . ?
O6 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
O6 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
O6 C21 C22 109.07(11) . . ?
O6 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
O6 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C11 C22 C21 109.70(12) . . ?
C11 C22 C12 112.15(12) . . ?
C21 C22 C12 109.17(11) . . ?
C11 C22 C23 107.38(11) . . ?
C21 C22 C23 111.68(12) . . ?
C12 C22 C23 106.75(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.048