# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2011


#data_New_Global_Publ_Block

data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
#TrackingRef '- yoon25.cif'

_audit_creation_method           
;
manual editing of the CIF file
created by SHELXTL Ver. 6.10
and processed with modiCIfer-03272007.
;

# 1. SUBMISSION DETAILS

_publ_contact_author_name        
;
Guzei, Ilia A.
;
_publ_contact_author_address     
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI 53706
USA
;

_publ_contact_author_phone       608-263-4694
_publ_contact_author_fax         608-262-0381
_publ_contact_author_email       iguzei@chem.wisc.edu

_publ_contact_letter             
;
Please consider this CIF submission
for publication in
;

_publ_requested_category         FA
# FA 'Full article'
# FI 'Full submission - inorganic (Acta C)'
# FO 'Full submission - organic (Acta C)'
# FM 'Full submission - metal-organic (Acta C)'
# CI 'CIF-access paper - inorganic (Acta C)'
# CO 'CIF-access paper - organic (Acta C)'
# CM 'CIF-access paper - metal-organic (Acta C)'

# 2. TITLE AND AUTHOR LIST

_publ_section_title              
;
;

loop_
_publ_author_name
_publ_author_address
JuanaDu
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI 53706
USA
;
'Laura Ruiz Espelt'
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI 53706
USA
;
'Ilia Guzei' ''
'Professor Yoon' ''

_publ_section_synopsis           
;
;

_publ_section_abstract           
;
;

_publ_section_comment            
;
;

_publ_section_references         
;
Allen, F.H. (2002). <i>Acta Cryst.</i> <b>B58</b>, 380-388.

Bruker-AXS. (2007). APEX2 (Ver. 2.1-4), <i>SADABS</i>, <i>SAINTPLUS</i>,
<i>SHELXTL</i>. Bruker-AXS Inc., Madison, WI, USA.

Bruno, I. J., Cole, J. C., Edgington, P. R., Kessler, M.,
Macrae, C. F., McCabe, P., Pearson, J,
& Taylor, R. (2002). <i>Acta Cryst.</i> <b>B58</b>, 389-397.

Cremer D. & Pople J.A. (1975). <i>J. Am. Chem. Soc.</i>
<b>97</b>, 1358-1367.

Frisch, M. J., Trucks, G. W.,
Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman,
J. R., Montgomery, Jr., J. A., Vreven, T., Kudin, K. N., Burant,
J. C., Millam, J. M., Iyengar, S. S., Tomasi, J., Barone, V.,
Mennucci, B. <i>et al.</i> (2004).
Gaussian 03, Revision C.02,
Gaussian, Inc., Wallingford, CT, USA.

Guzei I.A. (2007). In-house Crystallographic Programs: FCF_filter,INSerter,
modiCIFer.
Molecular Structure Laboratory, University of Wisconsin-Madison,
Madison, WI, USA.

Sheldrick, G.M. (2008). Acta Cryst. <b>A64</b>, 112-122.
;

_publ_section_acknowledgements   
;

The manuscript was prepared with the beta test version 1.0.2.
of program <i>publCIF</i> to be released by the IUCr and Ilia A. Guzei's
program <i>modiCIFer</i>.
;

_publ_section_figure_captions    
;
Figure 1. Molecular structure of (I). The thermal ellipsoids are
shown at 50% probability level.
;

_publ_section_exptl_prep         
;
;

_publ_section_exptl_refinement   
;
All H-atoms were placed in idealized locations and
refined as riding with appropriate thermal displacement
coefficients U~iso~(H) = 1.2 or 1.5 times U~eq~(bearing atom).
;
_iucr_refine_instruction_details ?

#3. data
data_yoon25
_database_code_depnum_ccdc_archive 'CCDC 829840'
#TrackingRef '- yoon25.cif'

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H22 O2'
_chemical_formula_sum            'C21 H22 O2'
_chemical_formula_weight         306.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '
_symmetry_space_group_name_Hall  'P 2c -2n '
_symmetry_int_tables_number      33

_chemical_absolute_configuration syn
# Options are 'rm', 'ad', 'rmad', 'syn', 'unk' or '.'
#
# rm : absolute configuration established by the structure determination
# of a compound containing a chiral reference molecule of known
# absolute configuration.
# ad : absolute configuration established by anomalous dispersion effects
# in diffraction measurements on the crystal.
# rmad : absolute configuration established by the structure determination
# of a compound containing a chiral reference molecule of known
# absolute configuration and confirmed by anomalous dispersion
# effects in diffraction measurements on the crystal.
# syn : absolute configuration has not been established by anomalous
# dispersion effects in diffraction measurements on the crystal.
# The enantiomer has been assigned by reference to an unchanging
# chiral centre in the synthetic procedure.
# unk : absolute configuration is unknown, there being no firm chemical
# evidence for its assignment to hand and it having not been
# established by anomalous dispersion effects in diffraction
# measurements on the crystal. An arbitrary choice of enantiomer
# has been made.
# . : inapplicable.
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   18.0449(4)
_cell_length_b                   16.5511(4)
_cell_length_c                   5.37980(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1606.75(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      69.53

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS (Bruker-AXS, 2007)
;
_exptl_absorpt_correction_T_min  0.7358
_exptl_absorpt_correction_T_max  0.9379

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.50\% \w and 0.5 \% \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23965
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         69.53
_reflns_number_total             3010
_reflns_number_gt                2957
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 Ver. 2.1-4 (Bruker-AXS, 2007)'
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.0587P)^2^+0.2385P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(17)
_refine_ls_number_reflns         3010
_refine_ls_number_parameters     209
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.028
_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
O1 O 0.75608(5) 0.93793(5) 0.22750(19) 0.0217(2) Uani 1 1 d . . .
O2 O 0.55546(5) 0.78467(5) 0.02877(18) 0.0218(2) Uani 1 1 d . . .
C1 C 0.85441(7) 0.96947(7) -0.1652(2) 0.0175(3) Uani 1 1 d . . .
H1 H 0.8120 1.0031 -0.1498 0.021 Uiso 1 1 calc R . .
C2 C 0.90524(7) 0.98401(8) -0.3532(3) 0.0200(3) Uani 1 1 d . . .
H2 H 0.8973 1.0270 -0.4670 0.024 Uiso 1 1 calc R . .
C3 C 0.96790(7) 0.93548(8) -0.3749(3) 0.0204(3) Uani 1 1 d . . .
H3 H 1.0028 0.9454 -0.5034 0.025 Uiso 1 1 calc R . .
C4 C 0.97926(7) 0.87251(8) -0.2084(3) 0.0204(3) Uani 1 1 d . . .
H4 H 1.0221 0.8395 -0.2229 0.024 Uiso 1 1 calc R . .
C5 C 0.92817(7) 0.85767(7) -0.0208(2) 0.0180(2) Uani 1 1 d . . .
H5 H 0.9363 0.8146 0.0927 0.022 Uiso 1 1 calc R . .
C6 C 0.86484(6) 0.90581(7) 0.0020(2) 0.0166(2) Uani 1 1 d . . .
C7 C 0.80713(6) 0.89081(7) 0.1983(2) 0.0168(3) Uani 1 1 d . . .
C8 C 0.81440(6) 0.81468(7) 0.3540(2) 0.0165(2) Uani 1 1 d . . .
H8B H 0.8572 0.8211 0.4675 0.020 Uiso 1 1 calc R . .
H8A H 0.8255 0.7688 0.2419 0.020 Uiso 1 1 calc R . .
C9 C 0.74625(6) 0.79355(7) 0.5081(2) 0.0156(3) Uani 1 1 d . . .
H9 H 0.7343 0.8397 0.6213 0.019 Uiso 1 1 calc R . .
C10 C 0.76087(7) 0.71666(7) 0.6659(2) 0.0180(3) Uani 1 1 d . . .
H10A H 0.8017 0.6844 0.5935 0.022 Uiso 1 1 calc R . .
H10B H 0.7741 0.7313 0.8387 0.022 Uiso 1 1 calc R . .
C11 C 0.68805(7) 0.66938(8) 0.6595(2) 0.0197(3) Uani 1 1 d . . .
H11B H 0.6963 0.6112 0.6926 0.024 Uiso 1 1 calc R . .
H11A H 0.6521 0.6909 0.7819 0.024 Uiso 1 1 calc R . .
C12 C 0.66130(7) 0.68336(7) 0.3924(2) 0.0191(3) Uani 1 1 d . . .
H12A H 0.6077 0.6715 0.3768 0.023 Uiso 1 1 calc R . .
H12B H 0.6890 0.6490 0.2740 0.023 Uiso 1 1 calc R . .
C13 C 0.67698(6) 0.77390(7) 0.3447(2) 0.0148(2) Uani 1 1 d . . .
H13 H 0.6898 0.7818 0.1655 0.018 Uiso 1 1 calc R . .
C14 C 0.61057(6) 0.82716(7) 0.4108(2) 0.0164(3) Uani 1 1 d . . .
H14A H 0.5903 0.8094 0.5728 0.020 Uiso 1 1 calc R . .
H14B H 0.6277 0.8836 0.4298 0.020 Uiso 1 1 calc R . .
C15 C 0.54934(6) 0.82470(7) 0.2182(2) 0.0159(3) Uani 1 1 d . . .
C16 C 0.48079(6) 0.87468(7) 0.2587(2) 0.0161(3) Uani 1 1 d . . .
C17 C 0.47228(7) 0.92464(7) 0.4654(2) 0.0183(3) Uani 1 1 d . . .
H17 H 0.5092 0.9256 0.5914 0.022 Uiso 1 1 calc R . .
C18 C 0.40947(7) 0.97329(7) 0.4867(3) 0.0209(3) Uani 1 1 d . . .
H18 H 0.4036 1.0071 0.6280 0.025 Uiso 1 1 calc R . .
C19 C 0.35562(7) 0.97257(8) 0.3031(3) 0.0221(3) Uani 1 1 d . . .
H19 H 0.3135 1.0066 0.3171 0.026 Uiso 1 1 calc R . .
C20 C 0.36330(7) 0.92201(8) 0.0984(3) 0.0213(3) Uani 1 1 d . . .
H20 H 0.3261 0.9209 -0.0264 0.026 Uiso 1 1 calc R . .
C21 C 0.42554(7) 0.87311(7) 0.0769(2) 0.0177(3) Uani 1 1 d . . .
H21 H 0.4306 0.8383 -0.0626 0.021 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
O1 0.0177(4) 0.0203(4) 0.0271(5) 0.0037(4) 0.0035(4) 0.0027(3)
O2 0.0197(4) 0.0268(5) 0.0190(5) -0.0069(4) -0.0015(4) 0.0025(3)
C1 0.0156(5) 0.0153(6) 0.0217(7) -0.0012(5) -0.0023(5) -0.0016(4)
C2 0.0219(6) 0.0174(6) 0.0209(6) 0.0022(5) -0.0048(5) -0.0049(5)
C3 0.0187(6) 0.0244(7) 0.0182(6) -0.0012(5) 0.0016(5) -0.0059(5)
C4 0.0154(6) 0.0220(6) 0.0237(7) -0.0024(5) 0.0001(5) 0.0005(5)
C5 0.0170(6) 0.0173(5) 0.0196(6) 0.0022(5) -0.0023(5) -0.0009(5)
C6 0.0151(5) 0.0164(5) 0.0183(6) -0.0016(5) -0.0031(5) -0.0036(4)
C7 0.0148(5) 0.0170(6) 0.0188(6) -0.0018(5) -0.0026(5) -0.0017(4)
C8 0.0136(5) 0.0172(6) 0.0187(6) -0.0007(5) 0.0004(5) -0.0003(4)
C9 0.0154(6) 0.0157(5) 0.0156(6) -0.0014(5) -0.0003(5) 0.0002(4)
C10 0.0177(6) 0.0198(6) 0.0166(6) 0.0016(5) -0.0007(5) 0.0009(5)
C11 0.0204(6) 0.0177(6) 0.0209(7) 0.0024(5) 0.0017(5) -0.0009(5)
C12 0.0204(6) 0.0157(6) 0.0211(6) -0.0022(5) 0.0003(5) -0.0015(4)
C13 0.0149(5) 0.0154(6) 0.0139(6) -0.0002(4) -0.0001(5) -0.0010(4)
C14 0.0163(6) 0.0167(6) 0.0163(6) -0.0014(4) 0.0008(5) -0.0007(4)
C15 0.0160(6) 0.0146(5) 0.0169(6) 0.0013(5) 0.0022(5) -0.0027(4)
C16 0.0154(6) 0.0148(6) 0.0180(6) 0.0018(5) 0.0012(5) -0.0035(4)
C17 0.0160(6) 0.0205(6) 0.0185(6) -0.0003(5) 0.0000(5) -0.0027(4)
C18 0.0200(6) 0.0183(6) 0.0242(6) -0.0038(5) 0.0040(5) -0.0015(5)
C19 0.0146(6) 0.0194(6) 0.0322(7) 0.0022(5) 0.0042(5) 0.0018(4)
C20 0.0168(6) 0.0235(6) 0.0236(7) 0.0019(5) -0.0033(5) -0.0016(5)
C21 0.0179(6) 0.0182(6) 0.0170(6) 0.0000(5) 0.0004(5) -0.0027(5)

_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
O1 C7 1.2171(14) . yes
O2 C15 1.2207(16) . yes
C1 C2 1.3862(19) . ?
C1 C6 1.3979(17) . ?
C1 H1 0.9500 . ?
C2 C3 1.3919(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3886(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.3984(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.5039(17) . ?
C7 C8 1.5188(17) . ?
C8 C9 1.5238(16) . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C9 C10 1.5524(16) . ?
C9 C13 1.5624(16) . ?
C9 H9 1.0000 . ?
C10 C11 1.5299(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5329(18) . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C12 C13 1.5464(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5296(15) . ?
C13 H13 1.0000 . ?
C14 C15 1.5152(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5040(16) . ?
C16 C21 1.3970(18) . ?
C16 C17 1.3940(18) . ?
C17 C18 1.3951(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.3855(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.3892(17) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

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 C6 120.73(11) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C3 119.91(12) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 119.89(12) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.22(12) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.35(12) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.89(11) . . ?
C1 C6 C7 118.88(10) . . ?
C5 C6 C7 122.23(11) . . ?
O1 C7 C6 120.60(11) . . ?
O1 C7 C8 121.72(11) . . ?
C6 C7 C8 117.67(10) . . ?
C7 C8 C9 114.89(10) . . ?
C7 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
H8B C8 H8A 107.5 . . ?
C8 C9 C10 110.40(9) . . ?
C8 C9 C13 112.78(10) . . ?
C10 C9 C13 105.85(9) . . ?
C8 C9 H9 109.2 . . ?
C10 C9 H9 109.2 . . ?
C13 C9 H9 109.2 . . ?
C11 C10 C9 105.12(9) . . ?
C11 C10 H10A 110.7 . . ?
C9 C10 H10A 110.7 . . ?
C11 C10 H10B 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
C12 C11 C10 102.39(10) . . ?
C12 C11 H11B 111.3 . . ?
C10 C11 H11B 111.3 . . ?
C12 C11 H11A 111.3 . . ?
C10 C11 H11A 111.3 . . ?
H11B C11 H11A 109.2 . . ?
C11 C12 C13 104.15(10) . . ?
C11 C12 H12A 110.9 . . ?
C13 C12 H12A 110.9 . . ?
C11 C12 H12B 110.9 . . ?
C13 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C14 C13 C12 112.11(9) . . ?
C14 C13 C9 112.08(10) . . ?
C12 C13 C9 104.75(9) . . ?
C14 C13 H13 109.3 . . ?
C12 C13 H13 109.3 . . ?
C9 C13 H13 109.3 . . ?
C15 C14 C13 113.39(10) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
O2 C15 C16 119.61(11) . . ?
O2 C15 C14 121.29(10) . . ?
C16 C15 C14 119.08(10) . . ?
C21 C16 C17 119.41(11) . . ?
C21 C16 C15 118.37(11) . . ?
C17 C16 C15 122.17(11) . . ?
C18 C17 C16 119.82(12) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.41(12) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.00(12) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 119.83(12) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 120.50(12) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?

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
C6 C1 C2 C3 -0.76(18) . . . . ?
C1 C2 C3 C4 0.10(19) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 0.10(19) . . . . ?
C2 C1 C6 C5 1.07(18) . . . . ?
C2 C1 C6 C7 -178.23(11) . . . . ?
C4 C5 C6 C1 -0.73(17) . . . . ?
C4 C5 C6 C7 178.53(12) . . . . ?
C1 C6 C7 O1 -7.32(17) . . . . ?
C5 C6 C7 O1 173.41(11) . . . . ?
C1 C6 C7 C8 171.75(11) . . . . ?
C5 C6 C7 C8 -7.52(16) . . . . ?
O1 C7 C8 C9 11.86(16) . . . . ?
C6 C7 C8 C9 -167.20(10) . . . . ?
C7 C8 C9 C10 -178.06(10) . . . . ?
C7 C8 C9 C13 63.77(13) . . . . ?
C8 C9 C10 C11 -141.42(10) . . . . ?
C13 C9 C10 C11 -19.08(12) . . . . ?
C9 C10 C11 C12 37.74(12) . . . . ?
C10 C11 C12 C13 -42.22(11) . . . . ?
C11 C12 C13 C14 -91.52(12) . . . . ?
C11 C12 C13 C9 30.26(12) . . . . ?
C8 C9 C13 C14 -124.26(11) . . . . ?
C10 C9 C13 C14 114.93(10) . . . . ?
C8 C9 C13 C12 113.95(11) . . . . ?
C10 C9 C13 C12 -6.86(12) . . . . ?
C12 C13 C14 C15 -76.73(13) . . . . ?
C9 C13 C14 C15 165.80(9) . . . . ?
C13 C14 C15 O2 -1.52(16) . . . . ?
C13 C14 C15 C16 -179.65(10) . . . . ?
O2 C15 C16 C21 0.47(16) . . . . ?
C14 C15 C16 C21 178.63(11) . . . . ?
O2 C15 C16 C17 -176.78(11) . . . . ?
C14 C15 C16 C17 1.38(16) . . . . ?
C21 C16 C17 C18 -0.96(18) . . . . ?
C15 C16 C17 C18 176.27(11) . . . . ?
C16 C17 C18 C19 -0.31(18) . . . . ?
C17 C18 C19 C20 1.24(19) . . . . ?
C18 C19 C20 C21 -0.89(19) . . . . ?
C19 C20 C21 C16 -0.39(19) . . . . ?
C17 C16 C21 C20 1.31(18) . . . . ?
C15 C16 C21 C20 -176.02(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        69.53
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.034

# File processed with modiCIFer (v.3-27-2007). I.A.Guzei, UW-Madison.