# Supplementary Material (ESI) for Perkin Transactions
# This journal is © The Royal Society of Chemistry 2001
# CCDC Number: 188/288

data_global 

_journal_coden_Cambridge            188
_publ_requested_journal             'Perkin Trans 2'

_publ_contact_author
;
Peter G. Jones
Institut f\"ur Anorganische und Analytische Chemie
Technische Universit\"at Braunschweig
Postfach 3329
38023 Braunschweig
Germany
;
_publ_contact_author_phone        '049 531 391-5382'
_publ_contact_author_fax          '049 531 391-5387'
_publ_contact_author_email        jones@xray36.anchem.nat.tu-bs.de
_publ_requested_journal           'J. Chem. Soc., Perkin Trans. 2'

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
The unusual molecular organisation of 2,3-di-n-hexyloxyanthracene in
the crystal. A hint to the origin of the gelifying properties of
2,3-di-n-alkyloxyanthracenes?
;

loop_
_publ_author_name
_publ_author_address
'Pozzo, Jean-Luc'
;     Universit\'e Bordeaux 1
CNRS UMR 5802
Photochimie Organique
33405 Talence
France
;
'Desvergne, Jean-Pierre'
;     Universit\'e Bordeaux 1
CNRS UMR 5802
Photochimie Organique
33405 Talence
France
;
'Clavier, Gilles M.'
;     Universit\'e Bordeaux 1
CNRS UMR 5802
Photochimie Organique
33405 Talence
France
;
'Bouas-Laurent, Henri'
;     Universit\'e Bordeaux 1
CNRS UMR 5802
Photochimie Organique
33405 Talence
France
;
'Jones, Peter G.'
;     Institut f\"ur Anorganische und Analytische Chemie
Technische Universit\"at Braunschweig
Postfach 3329
38023 Braunschweig
Germany
;
'Perlstein, Jerry'
;     Centre for Photoinduced Charge Transfer
Dept. of Chemistry
University of Rochester
Rochester
New York 14627
U.S.A.
;

#=============================================================================
# cif data for "from"
#=============================================================================

data_from

_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C26 H34 O2'
_chemical_formula_weight          378.53
_chemical_melting_point           ?
_chemical_compound_source         ?

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'

_symmetry_cell_setting            trigonal
_symmetry_space_group_name_H-M    'R -3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                    14.639(2)
_cell_length_b                    14.639(2)
_cell_length_c                    54.435(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      10102.6(23)
_cell_formula_units_Z             18
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     63
_cell_measurement_theta_min       4.5
_cell_measurement_theta_max       11.5

_exptl_crystal_description        'hexagonal tablet'
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.55
_exptl_crystal_size_mid           0.50
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.120
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              3708
_exptl_absorpt_coefficient_mu     0.069
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_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        'Siemens P4'
_diffrn_measurement_method        \w-scans
_diffrn_standards_number          3
_diffrn_standards_interval_count  247
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         0
_diffrn_reflns_number             6265
_diffrn_reflns_av_R_equivalents   0.0278
_diffrn_reflns_av_sigmaI/netI     0.0664
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        0
_diffrn_reflns_limit_l_min        -64
_diffrn_reflns_limit_l_max        0
_diffrn_reflns_theta_min          3.00
_diffrn_reflns_theta_max          25.00
_reflns_number_total              3968
_reflns_number_observed           2093
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'Siemens XSCANS'
_computing_cell_refinement        'Siemens XSCANS'
_computing_data_reduction         'Siemens XSCANS'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'Siemens XP'
_computing_publication_material   SHELXL-93

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  Weighted R-factors wR and all
goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0412P)^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     'rigid methyls, others riding'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          3968
_refine_ls_number_parameters      255
_refine_ls_number_restraints      248
_refine_ls_R_factor_all           0.0952
_refine_ls_R_factor_obs           0.0413
_refine_ls_wR_factor_all          0.0946
_refine_ls_wR_factor_obs          0.0821
_refine_ls_goodness_of_fit_all    0.832
_refine_ls_goodness_of_fit_obs    1.024
_refine_ls_restrained_S_all       0.807
_refine_ls_restrained_S_obs       0.965
_refine_ls_shift/esd_max          0.001
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.67439(14) 0.18040(13) 0.52236(3) 0.0315(4) Uani 1 d U .
H1 H 0.6040 0.1675 0.5225 0.038 Uiso 1 calc R .
C2 C 0.71824(13) 0.17527(12) 0.50091(3) 0.0288(4) Uani 1 d U .
C3 C 0.82752(13) 0.20038(12) 0.50026(3) 0.0289(4) Uani 1 d U .
C4 C 0.88807(14) 0.23338(12) 0.52071(3) 0.0310(4) Uani 1 d U .
H4 H 0.9612 0.2564 0.5197 0.037 Uiso 1 calc R .
C4A C 0.84201(13) 0.23374(13) 0.54405(3) 0.0298(4) Uani 1 d U .
C5 C 0.90524(17) 0.25853(15) 0.61144(4) 0.0467(5) Uani 1 d U .
H5 H 0.9780 0.2794 0.6112 0.056 Uiso 1 calc R .
C6 C 0.85471(19) 0.24354(16) 0.63348(4) 0.0554(6) Uani 1 d U .
H6 H 0.8922 0.2527 0.6484 0.066 Uiso 1 calc R .
C7 C 0.74713(18) 0.21449(16) 0.63422(4) 0.0535(6) Uani 1 d U .
H7 H 0.7130 0.2050 0.6496 0.064 Uiso 1 calc R .
C8 C 0.69185(17) 0.20001(15) 0.61307(3) 0.0471(5) Uani 1 d U .
H8 H 0.6196 0.1808 0.6139 0.057 Uiso 1 calc R .
C8A C 0.74090(15) 0.21329(14) 0.58971(3) 0.0367(5) Uani 1 d U .
C9 C 0.68584(14) 0.19737(13) 0.56760(3) 0.0357(5) Uani 1 d U .
H9 H 0.6143 0.1809 0.5681 0.043 Uiso 1 calc R .
C9A C 0.73293(14) 0.20501(13) 0.54487(3) 0.0311(4) Uani 1 d U .
C10 C 0.89837(14) 0.25455(13) 0.56595(3) 0.0366(5) Uani 1 d U .
H10 H 0.9715 0.2770 0.5653 0.044 Uiso 1 calc R .
C10A C 0.85008(15) 0.24326(14) 0.58885(3) 0.0368(5) Uani 1 d U .
O1 O 0.67043(9) 0.14673(9) 0.47853(2) 0.0350(3) Uani 1 d U .
O2 O 0.85726(8) 0.18315(9) 0.47764(2) 0.0345(3) Uani 1 d U .
C11 C 0.56497(14) 0.12853(16) 0.47636(3) 0.0425(5) Uani 1 d U .
H11A H 0.5651 0.1961 0.4773 0.051 Uiso 1 calc R .
H11B H 0.5204 0.0822 0.4898 0.051 Uiso 1 calc R .
C12 C 0.52270(14) 0.07635(15) 0.45174(3) 0.0446(5) Uani 1 d U .
H12A H 0.5234 0.0091 0.4513 0.053 Uiso 1 calc R .
H12B H 0.4483 0.0590 0.4504 0.053 Uiso 1 calc R .
C13 C 0.58218(16) 0.14108(15) 0.42966(3) 0.0488(6) Uani 1 d U .
H13A H 0.6562 0.1569 0.4306 0.059 Uiso 1 calc R .
H13B H 0.5827 0.2090 0.4301 0.059 Uiso 1 calc R .
C14 C 0.53512(16) 0.08619(16) 0.40555(3) 0.0499(5) Uani 1 d U .
H14A H 0.5328 0.0175 0.4055 0.060 Uiso 1 calc R .
H14B H 0.4614 0.0715 0.4046 0.060 Uiso 1 calc R .
C15 C 0.59273(19) 0.14625(19) 0.38277(4) 0.0694(7) Uani 1 d U .
H15A H 0.5968 0.2158 0.3829 0.083 Uiso 1 calc R .
H15B H 0.6658 0.1589 0.3833 0.083 Uiso 1 calc R .
C16 C 0.5422(2) 0.0910(2) 0.35913(4) 0.0938(9) Uani 1 d U .
H16A H 0.5421 0.0241 0.3583 0.113 Uiso 1 calc R .
H16B H 0.5821 0.1358 0.3452 0.113 Uiso 1 calc R .
H16C H 0.4695 0.0772 0.3585 0.113 Uiso 1 calc R .
C17 C 0.96238(13) 0.19948(14) 0.47535(3) 0.0349(5) Uani 1 d U .
H17A H 0.9782 0.1661 0.4893 0.042 Uiso 1 calc R .
H17B H 1.0147 0.2759 0.4754 0.042 Uiso 1 calc R .
C18 C 0.96732(14) 0.15028(14) 0.45148(3) 0.0373(5) Uani 1 d U .
H18A H 0.9135 0.0744 0.4519 0.045 Uiso 1 calc R .
H18B H 1.0373 0.1556 0.4502 0.045 Uiso 1 calc R .
C19 C 0.94967(14) 0.19915(14) 0.42859(3) 0.0371(5) Uani 1 d U .
H19A H 0.8803 0.1952 0.4298 0.045 Uiso 1 calc R .
H19B H 1.0046 0.2746 0.4278 0.045 Uiso 1 calc R .
C20 C 0.95290(15) 0.14465(15) 0.40510(3) 0.0439(5) Uani 1 d U .
H20A H 1.0225 0.1490 0.4039 0.053 Uiso 1 calc R .
H20B H 0.8985 0.0691 0.4061 0.053 Uiso 1 calc R .
C21 C 0.93480(17) 0.19018(17) 0.38191(4) 0.0525(6) Uani 1 d U .
H21A H 0.9914 0.2647 0.3803 0.063 Uiso 1 calc R .
H21B H 0.8668 0.1891 0.3833 0.063 Uiso 1 calc R .
C22 C 0.9330(2) 0.12998(19) 0.35890(4) 0.0760(8) Uani 1 d U .
H22A H 1.0005 0.1318 0.3573 0.091 Uiso 1 calc R .
H22B H 0.9215 0.1629 0.3444 0.091 Uiso 1 calc R .
H22C H 0.8758 0.0566 0.3602 0.091 Uiso 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
C1 0.0269(10) 0.0302(10) 0.0388(11) 0.0005(9) 0.0010(9) 0.0153(9)
C2 0.0257(9) 0.0244(10) 0.0344(11) 0.0027(8) -0.0015(8) 0.0112(8)
C3 0.0282(10) 0.0233(9) 0.0330(10) 0.0038(8) 0.0044(8) 0.0114(8)
C4 0.0230(10) 0.0266(10) 0.0399(11) 0.0034(8) -0.0007(8) 0.0098(8)
C4A 0.0302(10) 0.0217(9) 0.0350(11) 0.0007(8) -0.0015(9) 0.0110(8)
C5 0.0539(13) 0.0425(12) 0.0426(13) -0.0054(10) -0.0110(10) 0.0232(11)
C6 0.0773(17) 0.0514(14) 0.0374(13) -0.0070(11) -0.0101(12) 0.0322(13)
C7 0.0747(16) 0.0507(13) 0.0369(13) -0.0026(11) 0.0040(11) 0.0328(13)
C8 0.0580(14) 0.0433(12) 0.0409(13) -0.0040(10) 0.0056(11) 0.0260(11)
C8A 0.0459(12) 0.0282(10) 0.0382(12) -0.0031(9) -0.0006(10) 0.0202(10)
C9 0.0354(11) 0.0296(10) 0.0433(12) -0.0017(9) 0.0021(9) 0.0172(9)
C9A 0.0362(10) 0.0241(10) 0.0338(11) 0.0003(8) 0.0008(9) 0.0157(9)
C10 0.0337(11) 0.0263(10) 0.0453(12) -0.0024(9) -0.0045(9) 0.0117(9)
C10A 0.0475(12) 0.0280(10) 0.0343(11) -0.0034(9) -0.0042(10) 0.0185(10)
O1 0.0253(7) 0.0449(8) 0.0360(7) -0.0019(6) -0.0028(6) 0.0183(6)
O2 0.0243(7) 0.0427(8) 0.0352(7) 0.0000(6) 0.0012(6) 0.0157(6)
C11 0.0298(11) 0.0569(13) 0.0465(12) -0.0026(10) -0.0026(9) 0.0259(10)
C12 0.0299(11) 0.0556(13) 0.0486(12) -0.0008(10) -0.0064(9) 0.0217(10)
C13 0.0482(13) 0.0477(13) 0.0530(13) 0.0008(11) -0.0013(11) 0.0258(11)
C14 0.0481(13) 0.0655(15) 0.0426(12) 0.0002(11) -0.0010(11) 0.0332(12)
C15 0.0784(18) 0.0732(17) 0.0649(16) 0.0143(14) 0.0143(14) 0.0441(15)
C16 0.122(3) 0.141(3) 0.0434(14) 0.0148(17) 0.0160(16) 0.084(2)
C17 0.0251(10) 0.0392(11) 0.0410(12) 0.0009(9) 0.0000(8) 0.0166(9)
C18 0.0333(11) 0.0372(11) 0.0462(12) -0.0021(9) 0.0010(9) 0.0213(9)
C19 0.0358(11) 0.0357(11) 0.0424(12) -0.0016(9) 0.0033(9) 0.0199(9)
C20 0.0451(12) 0.0465(13) 0.0446(12) -0.0027(10) 0.0053(10) 0.0262(11)
C21 0.0609(14) 0.0574(14) 0.0415(13) 0.0005(11) 0.0059(11) 0.0312(12)
C22 0.098(2) 0.093(2) 0.0426(14) -0.0010(14) 0.0088(14) 0.0515(17)

_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
C1 C2 1.3523(23) . ?
C1 C9A 1.4340(23) . ?
C2 O1 1.3624(19) . ?
C2 C3 1.4518(22) . ?
C3 C4 1.3528(23) . ?
C3 O2 1.3706(19) . ?
C4 C4A 1.4396(23) . ?
C4A C10 1.3942(23) . ?
C4A C9A 1.4342(23) . ?
C5 C6 1.3681(26) . ?
C5 C10A 1.4261(24) . ?
C6 C7 1.4118(29) . ?
C7 C8 1.3612(25) . ?
C8 C8A 1.4253(24) . ?
C8A C9 1.4015(24) . ?
C8A C10A 1.4311(25) . ?
C9 C9A 1.3937(23) . ?
C10 C10A 1.4016(24) . ?
O1 C11 1.4343(20) . ?
O2 C17 1.4398(19) . ?
C11 C12 1.5134(24) . ?
C12 C13 1.5084(24) . ?
C13 C14 1.5131(24) . ?
C14 C15 1.5098(26) . ?
C15 C16 1.5030(29) . ?
C17 C18 1.5048(23) . ?
C18 C19 1.5218(23) . ?
C19 C20 1.5204(23) . ?
C20 C21 1.5114(25) . ?
C21 C22 1.5241(26) . ?

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
C2 C1 C9A 120.73(16) . . ?
C1 C2 O1 127.14(16) . . ?
C1 C2 C3 120.04(17) . . ?
O1 C2 C3 112.81(15) . . ?
C4 C3 O2 126.37(16) . . ?
C4 C3 C2 120.84(17) . . ?
O2 C3 C2 112.75(15) . . ?
C3 C4 C4A 120.20(17) . . ?
C10 C4A C9A 119.21(17) . . ?
C10 C4A C4 121.90(17) . . ?
C9A C4A C4 118.77(16) . . ?
C6 C5 C10A 120.8(2) . . ?
C5 C6 C7 120.4(2) . . ?
C8 C7 C6 120.6(2) . . ?
C7 C8 C8A 120.9(2) . . ?
C9 C8A C8 122.34(18) . . ?
C9 C8A C10A 118.97(18) . . ?
C8 C8A C10A 118.69(18) . . ?
C9A C9 C8A 121.93(17) . . ?
C9 C9A C1 121.94(17) . . ?
C9 C9A C4A 118.99(17) . . ?
C1 C9A C4A 119.01(16) . . ?
C4A C10 C10A 121.76(18) . . ?
C10 C10A C5 122.40(19) . . ?
C10 C10A C8A 119.03(18) . . ?
C5 C10A C8A 118.56(19) . . ?
C2 O1 C11 118.08(13) . . ?
C3 O2 C17 117.32(13) . . ?
O1 C11 C12 107.29(14) . . ?
C13 C12 C11 115.26(16) . . ?
C12 C13 C14 113.02(17) . . ?
C15 C14 C13 115.44(19) . . ?
C16 C15 C14 114.1(2) . . ?
O2 C17 C18 107.37(14) . . ?
C17 C18 C19 114.96(15) . . ?
C20 C19 C18 112.63(15) . . ?
C21 C20 C19 114.38(16) . . ?
C20 C21 C22 112.80(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9A C1 C2 O1 175.70(15) . . . . ?
C9A C1 C2 C3 -3.3(3) . . . . ?
C1 C2 C3 C4 -2.8(2) . . . . ?
O1 C2 C3 C4 178.00(15) . . . . ?
C1 C2 C3 O2 175.02(15) . . . . ?
O1 C2 C3 O2 -4.16(19) . . . . ?
O2 C3 C4 C4A -171.12(15) . . . . ?
C2 C3 C4 C4A 6.4(3) . . . . ?
C3 C4 C4A C10 171.91(16) . . . . ?
C3 C4 C4A C9A -3.9(3) . . . . ?
C10A C5 C6 C7 -1.2(3) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C6 C7 C8 C8A 0.3(3) . . . . ?
C7 C8 C8A C9 178.97(19) . . . . ?
C7 C8 C8A C10A -0.6(3) . . . . ?
C8 C8A C9 C9A -176.49(18) . . . . ?
C10A C8A C9 C9A 3.1(3) . . . . ?
C8A C9 C9A C1 174.85(17) . . . . ?
C8A C9 C9A C4A -2.3(3) . . . . ?
C2 C1 C9A C9 -171.44(17) . . . . ?
C2 C1 C9A C4A 5.7(2) . . . . ?
C10 C4A C9A C9 -0.8(2) . . . . ?
C4 C4A C9A C9 175.12(16) . . . . ?
C10 C4A C9A C1 -178.03(15) . . . . ?
C4 C4A C9A C1 -2.1(2) . . . . ?
C9A C4A C10 C10A 3.1(3) . . . . ?
C4 C4A C10 C10A -172.68(17) . . . . ?
C4A C10 C10A C5 176.41(17) . . . . ?
C4A C10 C10A C8A -2.3(3) . . . . ?
C6 C5 C10A C10 -177.9(2) . . . . ?
C6 C5 C10A C8A 0.9(3) . . . . ?
C9 C8A C10A C10 -0.8(3) . . . . ?
C8 C8A C10A C10 178.82(17) . . . . ?
C9 C8A C10A C5 -179.54(16) . . . . ?
C8 C8A C10A C5 0.0(3) . . . . ?
C1 C2 O1 C11 6.0(3) . . . . ?
C3 C2 O1 C11 -174.90(15) . . . . ?
C4 C3 O2 C17 1.4(2) . . . . ?
C2 C3 O2 C17 -176.34(14) . . . . ?
C2 O1 C11 C12 -168.20(14) . . . . ?
O1 C11 C12 C13 -61.8(2) . . . . ?
C11 C12 C13 C14 -178.70(18) . . . . ?
C12 C13 C14 C15 -178.75(17) . . . . ?
C13 C14 C15 C16 -178.3(2) . . . . ?
C3 O2 C17 C18 165.88(14) . . . . ?
O2 C17 C18 C19 62.80(19) . . . . ?
C17 C18 C19 C20 -178.61(15) . . . . ?
C18 C19 C20 C21 179.51(17) . . . . ?
C19 C20 C21 C22 -177.05(17) . . . . ?

_refine_diff_density_max    0.154
_refine_diff_density_min   -0.150
_refin1e_diff_density_rms    0.030
#=============================================================================
# end of cif file
#=============================================================================