# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005


data_global
#==============================================================================

# 0. AUDIT DETAILS

_audit_creation_date             '2004-08-19 09:43:55'
_audit_creation_method           
;
PLATON <TABLE ACC> option
SHELXL97-2 & Manual Editing
;
_audit_update_record             
;
?
;

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Ben Feringa'
'Auke Meetsma'
'Javier Vicario'

_publ_contact_author_name        'Ben L Feringa'
_publ_contact_author_address     
;
Department of Chemistry
University of Groningen
Nijenborgh, 4
Groningen
9747 AG
NETHERLANDS
;

_publ_contact_author_email       B.L.FERINGA@RUG.NL

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Controlling the speed of rotation in molecular motors.
Dramatic acceleration of the rotary motion by structural modification
;

# Insert blank lines between references

_publ_section_references         
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.
Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R.
(1999). J. Appl. Cryst. 32, 115-119.

Bondi, A. (1964). J. Phys. Chem. 68, 441-451.

Bruker, (2000). SMART, SAINT, SADABS, XPREP and SHELXTL/NT.
Software Reference Manual Bruker AXS Inc. Madison, Wisconsin, USA.

International Tables for Crystallography (1983). Vol. A.
Space-group symmetry, edited by T. Hahn. Dordrecht: Reidel.
(Present distributor Kluwer Academic Publishers, Dordrecht).

International Tables for Crystallography (1992). Vol. C.
Edited by A.J.C Wilson, Kluwer Academic Publishers,
Dordrecht, The Netherlands.

Le Page, Y. (1987). J. Appl. Cryst. 20, 264-269.

Le Page, Y. (1988). J. Appl. Cryst. 21, 983-984.

Meetsma, A. (2004). Extended version of the program PLUTO.
Groningen University, The Netherlands. (unpublished).

Sheldrick, G.M. SHELXL97. Program for Crystal Structure
Refinement. University of Gottingen, Germany, 1997.

Sheldrick, G.M. SADABS. Version 2. Multi-Scan Absorption Correction Program.
University of Gottingen, Germany, 2001

Spek, A.L. (1987). Acta Cryst. C43, 1233-1235.

Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579.

Spek, A.L. (1990). Acta Cryst. A46, C-34.

Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66.
;

_publ_section_figure_captions    
;
Fig. 1. Chemical structural diagram (scheme 1) of the title compound

Fig. 2. Perspective PLUTO drawing of the molecule illustrating the
configuration and the adopted numbering scheme.

Fig. 3. Molecular packing viewed down unit cell axes.

Fig. 4. Perspective ORTEP drawing of the title compound.
Displacement ellipsoids for non-H are represented at the 50%
probability level.
The H-atoms are drawn with an arbitrary radius.
;

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

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 272911'

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H20'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C27 H20'
_chemical_formula_iupac          ?
_chemical_formula_weight         344.46
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3'
_symmetry_Int_Tables_number      148

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

_cell_length_a                   32.404(2)
_cell_length_b                   32.404(2)
_cell_length_c                   8.9496(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8138.3(8)
_cell_formula_units_Z            18

_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    6289
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      29.33
_cell_special_details            
;
The final unit cell was obtained from the xyz centroids of
6289 reflections after integration using the SAINT software
package (Bruker, 2000).
;

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3276
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2000))'
_exptl_absorpt_correction_T_min  0.9282
_exptl_absorpt_correction_T_max  0.9887

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_detector       
;
CCD area-detector
;
_diffrn_measurement_device_type  
;
Bruker Smart Apex
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_special_details          
;
Crystal into the cold nitrogen stream of the low-temparature unit
(KRYOFLEX, (Bruker, 2000)).
;
_diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)'

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            23182
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         27.09
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999

_diffrn_reflns_reduction_process 
;
Intensity data were corrected for Lorentz and polarization
effects, decay and absorption and reduced to F~o~^2^
using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;

# number of unique reflections
_reflns_number_total             3991
_reflns_number_gt                3399
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART, Bruker Version 5.624, 2001'
_computing_cell_refinement       'SAINT, Bruker Version 6.02A, 2000'
_computing_data_reduction        'XPREP, Bruker Version 5.1/NT, 2000'

_computing_structure_solution    
;
SIR-97 (Altomare et al., 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
PLUTO (Meetsma, 2003)
PLATON (Spek, 1994)
;
_computing_publication_material  'PLATON (Spek, 2003)'

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

# 8. REFINEMENT DATA

_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^)+(0.0465P)^2^+9.1015P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_chemical_absolute_configuration ?

_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         3991
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.040

_vrn_publ_code_squeezed_elec     0.0
_vrn_publ_code_void_volume       57.2
_vrn_publ_code_frame_time_sec    10.0
_vrn_publ_code_meas_time_hour    8.0

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C Uani 0.20874(4) 0.10711(4) 0.30126(13) 1.000 0.0167(3) . .
C2 C Uani 0.22128(4) 0.12817(4) 0.45327(13) 1.000 0.0172(3) . .
C3 C Uani 0.26413(5) 0.14802(4) 0.53181(14) 1.000 0.0192(3) . .
C4 C Uani 0.26732(5) 0.16898(5) 0.66995(14) 1.000 0.0221(4) . .
C5 C Uani 0.22824(5) 0.16985(5) 0.73097(15) 1.000 0.0242(4) . .
C6 C Uani 0.18600(5) 0.15171(5) 0.65210(14) 1.000 0.0226(4) . .
C7 C Uani 0.18310(5) 0.13200(4) 0.51154(14) 1.000 0.0192(3) . .
C8 C Uani 0.14532(5) 0.11449(4) 0.39922(14) 1.000 0.0199(4) . .
C9 C Uani 0.10008(5) 0.10897(5) 0.40750(16) 1.000 0.0259(4) . .
C10 C Uani 0.06966(5) 0.08956(5) 0.28628(17) 1.000 0.0295(5) . .
C11 C Uani 0.08456(5) 0.07583(5) 0.15932(17) 1.000 0.0276(4) . .
C12 C Uani 0.12983(5) 0.08128(5) 0.15008(15) 1.000 0.0223(4) . .
C13 C Uani 0.16097(4) 0.10111(4) 0.27056(14) 1.000 0.0186(3) . .
C14 C Uani 0.23502(4) 0.09612(4) 0.20869(13) 1.000 0.0170(3) . .
C15 C Uani 0.27711(4) 0.09162(4) 0.24212(13) 1.000 0.0169(3) . .
C16 C Uani 0.28807(4) 0.07243(4) 0.37027(13) 1.000 0.0168(3) . .
C17 C Uani 0.25690(5) 0.05151(4) 0.49344(14) 1.000 0.0189(3) . .
C18 C Uani 0.26942(5) 0.03293(5) 0.61083(14) 1.000 0.0220(4) . .
C19 C Uani 0.31367(5) 0.03456(5) 0.61280(15) 1.000 0.0234(4) . .
C20 C Uani 0.34400(5) 0.05332(4) 0.49451(15) 1.000 0.0213(4) . .
C21 C Uani 0.33189(4) 0.07196(4) 0.36877(14) 1.000 0.0182(3) . .
C22 C Uani 0.36171(4) 0.08855(4) 0.24081(15) 1.000 0.0205(4) . .
C23 C Uani 0.34868(5) 0.10336(5) 0.11497(14) 1.000 0.0210(3) . .
C24 C Uani 0.30569(4) 0.10402(4) 0.11591(13) 1.000 0.0184(3) . .
C25 C Uani 0.28311(5) 0.11649(5) -0.01038(14) 1.000 0.0201(3) . .
C26 C Uani 0.23029(5) 0.09286(5) 0.03879(14) 1.000 0.0191(3) . .
C27 C Uani 0.20252(5) 0.04157(5) -0.01889(15) 1.000 0.0223(4) . .
H3 H Uiso 0.29236 0.14775 0.48976 1.00(3) 0.0217(5) . .
H4 H Uiso 0.29772 0.18396 0.72454 1.00(3) 0.0223(5) . .
H5 H Uiso 0.23080 0.18442 0.83115 1.00(4) 0.0293(5) . .
H6 H Uiso 0.15883 0.15383 0.69340 1.00(3) 0.0260(5) . .
H9 H Uiso 0.09008 0.11777 0.50074 1.00(4) 0.0289(5) . .
H10 H Uiso 0.03849 0.08546 0.28941 1.00(4) 0.0353(6) . .
H11 H Uiso 0.06298 0.06240 0.07419 1.00(4) 0.0313(6) . .
H12 H Uiso 0.13869 0.07071 0.05893 1.00(3) 0.0249(5) . .
H17 H Uiso 0.22616 0.05043 0.49179 1.00(3) 0.0180(5) . .
H18 H Uiso 0.24686 0.01822 0.69218 1.00(3) 0.0242(5) . .
H19 H Uiso 0.32236 0.02233 0.69746 1.00(4) 0.0306(6) . .
H20 H Uiso 0.37483 0.05391 0.49187 1.00(3) 0.0253(6) . .
H22 H Uiso 0.39156 0.08765 0.24324 1.00(3) 0.0229(5) . .
H23 H Uiso 0.36826 0.11247 0.02419 1.00(3) 0.0244(5) . .
H25 H Uiso 0.29681 0.15107 -0.01616 1.00(3) 0.0230(5) . .
H25' H Uiso 0.28703 0.10480 -0.10972 1.00(3) 0.0232(5) . .
H26 H Uiso 0.21469 0.11044 0.00166 1.00(3) 0.0160(5) . .
H27 H Uiso 0.22066 0.02471 0.00435 1.00(3) 0.0259(5) . .
H27' H Uiso 0.17001 0.02332 0.02573 1.00(4) 0.0304(6) . .
H27" H Uiso 0.19967 0.04190 -0.12996 1.00(4) 0.0299(6) . .

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 0.0192(6) 0.0148(5) 0.0161(6) 0.0019(4) -0.0007(5) 0.0085(5)
C2 0.0226(6) 0.0141(5) 0.0157(6) 0.0021(4) 0.0019(5) 0.0097(5)
C3 0.0229(6) 0.0176(6) 0.0182(6) 0.0021(5) 0.0009(5) 0.0110(5)
C4 0.0281(7) 0.0186(6) 0.0194(6) -0.0004(5) -0.0040(5) 0.0115(5)
C5 0.0365(8) 0.0211(6) 0.0168(6) -0.0013(5) 0.0005(5) 0.0157(6)
C6 0.0299(7) 0.0207(6) 0.0213(7) 0.0018(5) 0.0052(5) 0.0157(6)
C7 0.0230(6) 0.0149(6) 0.0208(6) 0.0034(5) 0.0023(5) 0.0103(5)
C8 0.0241(6) 0.0162(6) 0.0225(7) 0.0020(5) 0.0011(5) 0.0124(5)
C9 0.0270(7) 0.0269(7) 0.0300(7) -0.0006(6) 0.0019(6) 0.0181(6)
C10 0.0234(7) 0.0324(8) 0.0402(9) -0.0021(6) -0.0020(6) 0.0196(6)
C11 0.0263(7) 0.0267(7) 0.0329(8) -0.0039(6) -0.0089(6) 0.0156(6)
C12 0.0248(7) 0.0220(6) 0.0231(7) -0.0017(5) -0.0033(5) 0.0140(6)
C13 0.0215(6) 0.0157(6) 0.0212(6) 0.0022(5) 0.0006(5) 0.0112(5)
C14 0.0186(6) 0.0143(5) 0.0161(6) 0.0010(4) -0.0009(4) 0.0067(5)
C15 0.0182(6) 0.0148(6) 0.0173(6) -0.0017(4) -0.0007(4) 0.0079(5)
C16 0.0194(6) 0.0135(5) 0.0172(6) -0.0029(4) -0.0027(5) 0.0079(5)
C17 0.0214(6) 0.0176(6) 0.0189(6) -0.0004(5) -0.0005(5) 0.0107(5)
C18 0.0296(7) 0.0207(6) 0.0174(6) 0.0018(5) 0.0016(5) 0.0138(6)
C19 0.0321(7) 0.0219(6) 0.0202(7) -0.0009(5) -0.0058(5) 0.0164(6)
C20 0.0233(7) 0.0195(6) 0.0239(7) -0.0049(5) -0.0066(5) 0.0129(5)
C21 0.0203(6) 0.0150(6) 0.0194(6) -0.0049(5) -0.0041(5) 0.0089(5)
C22 0.0172(6) 0.0204(6) 0.0246(7) -0.0034(5) -0.0006(5) 0.0100(5)
C23 0.0212(6) 0.0206(6) 0.0201(6) -0.0005(5) 0.0032(5) 0.0097(5)
C24 0.0206(6) 0.0161(6) 0.0172(6) -0.0007(4) -0.0004(5) 0.0082(5)
C25 0.0236(6) 0.0212(6) 0.0162(6) 0.0015(5) 0.0012(5) 0.0117(5)
C26 0.0223(6) 0.0221(6) 0.0158(6) 0.0006(5) -0.0010(5) 0.0132(5)
C27 0.0237(7) 0.0241(7) 0.0196(7) -0.0035(5) -0.0019(5) 0.0124(6)

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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4847(16) . . no
C1 C13 1.486(2) . . no
C1 C14 1.3571(19) . . no
C2 C3 1.394(2) . . no
C2 C7 1.404(2) . . no
C3 C4 1.3893(18) . . no
C4 C5 1.392(2) . . no
C5 C6 1.383(2) . . no
C6 C7 1.3926(18) . . no
C7 C8 1.462(2) . . no
C8 C9 1.387(3) . . no
C8 C13 1.4110(19) . . no
C9 C10 1.387(2) . . no
C10 C11 1.392(2) . . no
C11 C12 1.390(3) . . no
C12 C13 1.395(2) . . no
C14 C15 1.473(2) . . no
C14 C26 1.5266(17) . . no
C15 C16 1.4314(17) . . no
C15 C24 1.3867(18) . . no
C16 C17 1.4178(18) . . no
C16 C21 1.428(2) . . no
C17 C18 1.369(2) . . no
C18 C19 1.408(3) . . no
C19 C20 1.363(2) . . no
C20 C21 1.4220(19) . . no
C21 C22 1.4194(19) . . no
C22 C23 1.371(2) . . no
C23 C24 1.404(2) . . no
C24 C25 1.507(2) . . no
C25 C26 1.549(2) . . no
C26 C27 1.531(2) . . no
C3 H3 0.9932 . . no
C4 H4 0.9831 . . no
C5 H5 0.9972 . . no
C6 H6 0.9884 . . no
C9 H9 0.9874 . . no
C10 H10 0.9510 . . no
C11 H11 0.9770 . . no
C12 H12 0.9816 . . no
C17 H17 0.9792 . . no
C18 H18 0.9712 . . no
C19 H19 0.9602 . . no
C20 H20 0.9899 . . no
C22 H22 0.9824 . . no
C23 H23 0.9811 . . no
C25 H25 0.9787 . . no
C25 H25' 0.9991 . . no
C26 H26 0.9892 . . no
C27 H27 1.0042 . . no
C27 H27' 0.9980 . . no
C27 H27" 0.9989 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C13 104.91(11) . . . no
C2 C1 C14 128.07(13) . . . no
C13 C1 C14 127.02(11) . . . no
C1 C2 C3 130.90(13) . . . no
C1 C2 C7 109.28(12) . . . no
C3 C2 C7 119.37(11) . . . no
C2 C3 C4 119.20(15) . . . no
C3 C4 C5 120.85(15) . . . no
C4 C5 C6 120.54(13) . . . no
C5 C6 C7 118.78(16) . . . no
C2 C7 C6 121.04(14) . . . no
C2 C7 C8 108.32(11) . . . no
C6 C7 C8 130.59(16) . . . no
C7 C8 C9 129.74(13) . . . no
C7 C8 C13 108.70(14) . . . no
C9 C8 C13 121.53(13) . . . no
C8 C9 C10 118.83(14) . . . no
C9 C10 C11 120.13(16) . . . no
C10 C11 C12 121.39(15) . . . no
C11 C12 C13 119.15(13) . . . no
C1 C13 C8 108.65(11) . . . no
C1 C13 C12 132.03(13) . . . no
C8 C13 C12 118.95(14) . . . no
C1 C14 C15 129.46(11) . . . no
C1 C14 C26 124.87(13) . . . no
C15 C14 C26 105.15(11) . . . no
C14 C15 C16 130.46(12) . . . no
C14 C15 C24 108.85(11) . . . no
C16 C15 C24 120.25(13) . . . no
C15 C16 C17 123.95(13) . . . no
C15 C16 C21 117.47(11) . . . no
C17 C16 C21 118.48(12) . . . no
C16 C17 C18 120.66(15) . . . no
C17 C18 C19 120.87(14) . . . no
C18 C19 C20 120.03(14) . . . no
C19 C20 C21 120.89(15) . . . no
C16 C21 C20 118.96(12) . . . no
C16 C21 C22 119.73(12) . . . no
C20 C21 C22 121.28(13) . . . no
C21 C22 C23 121.66(14) . . . no
C22 C23 C24 118.82(13) . . . no
C15 C24 C23 121.63(12) . . . no
C15 C24 C25 110.19(13) . . . no
C23 C24 C25 128.17(12) . . . no
C24 C25 C26 102.65(11) . . . no
C14 C26 C25 101.59(12) . . . no
C14 C26 C27 113.28(11) . . . no
C25 C26 C27 110.21(13) . . . no
C2 C3 H3 120.95 . . . no
C4 C3 H3 119.85 . . . no
C3 C4 H4 119.66 . . . no
C5 C4 H4 119.48 . . . no
C4 C5 H5 120.07 . . . no
C6 C5 H5 119.37 . . . no
C5 C6 H6 120.42 . . . no
C7 C6 H6 120.76 . . . no
C8 C9 H9 119.09 . . . no
C10 C9 H9 122.04 . . . no
C9 C10 H10 120.31 . . . no
C11 C10 H10 119.56 . . . no
C10 C11 H11 119.58 . . . no
C12 C11 H11 119.03 . . . no
C11 C12 H12 118.65 . . . no
C13 C12 H12 122.19 . . . no
C16 C17 H17 118.30 . . . no
C18 C17 H17 121.04 . . . no
C17 C18 H18 118.37 . . . no
C19 C18 H18 120.76 . . . no
C18 C19 H19 119.84 . . . no
C20 C19 H19 120.13 . . . no
C19 C20 H20 121.51 . . . no
C21 C20 H20 117.59 . . . no
C21 C22 H22 117.70 . . . no
C23 C22 H22 120.58 . . . no
C22 C23 H23 121.30 . . . no
C24 C23 H23 119.85 . . . no
C24 C25 H25 110.09 . . . no
C24 C25 H25' 113.26 . . . no
C26 C25 H25 109.73 . . . no
C26 C25 H25' 112.58 . . . no
H25 C25 H25' 108.43 . . . no
C14 C26 H26 110.93 . . . no
C25 C26 H26 112.11 . . . no
C27 C26 H26 108.65 . . . no
C26 C27 H27 109.55 . . . no
C26 C27 H27' 112.44 . . . no
C26 C27 H27" 109.35 . . . no
H27 C27 H27' 109.05 . . . no
H27 C27 H27" 107.12 . . . no
H27' C27 H27" 109.19 . . . no

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
C13 C1 C2 C3 -169.14(12) . . . . no
C13 C1 C2 C7 2.93(12) . . . . no
C14 C1 C2 C3 10.1(2) . . . . no
C14 C1 C2 C7 -177.81(12) . . . . no
C2 C1 C13 C8 -3.86(12) . . . . no
C2 C1 C13 C12 -176.63(13) . . . . no
C14 C1 C13 C8 176.87(11) . . . . no
C14 C1 C13 C12 4.1(2) . . . . no
C2 C1 C14 C15 15.2(2) . . . . no
C2 C1 C14 C26 -155.31(12) . . . . no
C13 C1 C14 C15 -165.71(11) . . . . no
C13 C1 C14 C26 23.79(19) . . . . no
C1 C2 C3 C4 174.77(12) . . . . no
C7 C2 C3 C4 3.36(17) . . . . no
C1 C2 C7 C6 -178.58(11) . . . . no
C1 C2 C7 C8 -0.97(13) . . . . no
C3 C2 C7 C6 -5.45(18) . . . . no
C3 C2 C7 C8 172.16(10) . . . . no
C2 C3 C4 C5 0.73(19) . . . . no
C3 C4 C5 C6 -2.9(2) . . . . no
C4 C5 C6 C7 0.9(2) . . . . no
C5 C6 C7 C2 3.31(19) . . . . no
C5 C6 C7 C8 -173.70(13) . . . . no
C2 C7 C8 C9 176.44(13) . . . . no
C2 C7 C8 C13 -1.53(13) . . . . no
C6 C7 C8 C9 -6.3(2) . . . . no
C6 C7 C8 C13 175.77(13) . . . . no
C7 C8 C9 C10 -177.37(13) . . . . no
C13 C8 C9 C10 0.38(19) . . . . no
C7 C8 C13 C1 3.40(13) . . . . no
C7 C8 C13 C12 177.27(11) . . . . no
C9 C8 C13 C1 -174.77(11) . . . . no
C9 C8 C13 C12 -0.91(18) . . . . no
C8 C9 C10 C11 0.2(2) . . . . no
C9 C10 C11 C12 -0.3(2) . . . . no
C10 C11 C12 C13 -0.3(2) . . . . no
C11 C12 C13 C1 172.99(13) . . . . no
C11 C12 C13 C8 0.82(19) . . . . no
C1 C14 C15 C16 38.0(2) . . . . no
C1 C14 C15 C24 -149.83(12) . . . . no
C26 C14 C15 C16 -150.07(12) . . . . no
C26 C14 C15 C24 22.10(13) . . . . no
C1 C14 C26 C25 139.62(13) . . . . no
C1 C14 C26 C27 -102.22(16) . . . . no
C15 C14 C26 C25 -32.79(13) . . . . no
C15 C14 C26 C27 85.37(15) . . . . no
C14 C15 C16 C17 2.4(2) . . . . no
C14 C15 C16 C21 178.55(11) . . . . no
C24 C15 C16 C17 -169.01(11) . . . . no
C24 C15 C16 C21 7.12(16) . . . . no
C14 C15 C24 C23 179.63(11) . . . . no
C14 C15 C24 C25 -1.27(13) . . . . no
C16 C15 C24 C23 -7.26(18) . . . . no
C16 C15 C24 C25 171.84(11) . . . . no
C15 C16 C17 C18 178.56(12) . . . . no
C21 C16 C17 C18 2.46(17) . . . . no
C15 C16 C21 C20 179.75(10) . . . . no
C15 C16 C21 C22 -2.27(16) . . . . no
C17 C16 C21 C20 -3.89(16) . . . . no
C17 C16 C21 C22 174.09(11) . . . . no
C16 C17 C18 C19 0.63(19) . . . . no
C17 C18 C19 C20 -2.3(2) . . . . no
C18 C19 C20 C21 0.76(19) . . . . no
C19 C20 C21 C16 2.33(18) . . . . no
C19 C20 C21 C22 -175.61(12) . . . . no
C16 C21 C22 C23 -2.72(18) . . . . no
C20 C21 C22 C23 175.21(12) . . . . no
C21 C22 C23 C24 2.86(19) . . . . no
C22 C23 C24 C15 2.17(19) . . . . no
C22 C23 C24 C25 -176.76(12) . . . . no
C15 C24 C25 C26 -19.53(13) . . . . no
C23 C24 C25 C26 159.50(13) . . . . no
C24 C25 C26 C14 31.18(13) . . . . no
C24 C25 C26 C27 -89.17(12) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C1 C17 3.384(2) . . no
C2 C16 3.522(2) . . no
C2 C17 3.240(2) . . no
C3 C17 3.0365(18) . . no
C3 C16 3.2545(19) . . no
C3 C15 3.3177(18) . . no
C4 C20 3.4631(18) . 16_556 no
C4 C25 3.494(2) . 1_556 no
C5 C20 3.4806(19) . 16_556 no
C6 C17 3.401(2) . 6_556 no
C7 C9 3.553(2) . 5_556 no
C8 C9 3.473(2) . 5_556 no
C9 C8 3.473(3) . 6_556 no
C9 C7 3.553(3) . 6_556 no
C12 C26 3.242(3) . . no
C12 C27 3.539(2) . . no
C15 C3 3.3177(18) . . no
C16 C2 3.522(2) . . no
C16 C3 3.2545(19) . . no
C17 C3 3.0365(18) . . no
C17 C2 3.240(2) . . no
C17 C6 3.401(2) . 5_556 no
C17 C1 3.384(2) . . no
C19 C20 3.590(3) . 15_555 no
C20 C5 3.4806(19) . 16_556 no
C20 C19 3.590(2) . 8_544 no
C20 C4 3.4631(18) . 16_556 no
C25 C4 3.494(2) . 1_554 no
C26 C12 3.242(3) . . no
C27 C12 3.539(2) . . no
C1 H17 2.7634 . . no
C2 H17 2.6245 . . no
C2 H23 3.0700 . 16_555 no
C3 H23 2.8556 . 16_555 no
C3 H17 2.7841 . . no
C5 H26 2.9870 . 1_556 no
C6 H9 3.0475 . . no
C6 H17 2.8969 . 6_556 no
C7 H9 2.9602 . 5_556 no
C8 H9 2.6455 . 5_556 no
C9 H9 3.0740 . 5_556 no
C9 H6 3.0849 . . no
C11 H12 3.0573 . 6_555 no
C11 H11 3.0390 . 5_555 no
C12 H27' 2.9844 . . no
C12 H26 2.7605 . . no
C12 H27' 3.0774 . 6_555 no
C13 H9 2.9118 . 5_556 no
C13 H26 2.8960 . . no
C14 H17 2.8755 . . no
C14 H3 3.0774 . . no
C15 H27 2.9341 . . no
C15 H3 2.7505 . . no
C16 H3 2.6039 . . no
C17 H3 2.7319 . . no
C19 H19 3.0994 . 8_544 no
C20 H5 3.0398 . 16_556 no
C20 H4 2.9785 . 16_556 no
C20 H19 2.7171 . 8_544 no
C21 H4 3.0556 . 16_556 no
C21 H20 3.0426 . 8_544 no
C22 H25 3.0717 . 16_555 no
C24 H27 2.8482 . . no
C25 H4 3.0979 . 1_554 no
C25 H3 2.9728 . 16_555 no
C26 H12 2.6884 . . no
C27 H12 2.7582 . . no
H3 C14 3.0774 . . no
H3 C15 2.7505 . . no
H3 C16 2.6039 . . no
H3 C17 2.7319 . . no
H3 C25 2.9728 . 16_555 no
H3 H25 2.5148 . 16_555 no
H4 C25 3.0979 . 1_556 no
H4 H25 2.5477 . 1_556 no
H4 C20 2.9785 . 16_556 no
H4 C21 3.0556 . 16_556 no
H5 H27 2.4795 . 6_556 no
H5 C20 3.0398 . 16_556 no
H6 C9 3.0849 . . no
H6 H9 2.5881 . . no
H9 C6 3.0475 . . no
H9 H6 2.5881 . . no
H9 C7 2.9602 . 6_556 no
H9 C8 2.6455 . 6_556 no
H9 C9 3.0740 . 6_556 no
H9 C13 2.9118 . 6_556 no
H11 H11 2.4270 . 5_555 no
H11 C11 3.0390 . 6_555 no
H11 H11 2.4270 . 6_555 no
H12 C26 2.6884 . . no
H12 C27 2.7582 . . no
H12 H26 2.1942 . . no
H12 H27' 2.2439 . . no
H12 C11 3.0573 . 5_555 no
H17 C1 2.7634 . . no
H17 C2 2.6245 . . no
H17 C3 2.7841 . . no
H17 C14 2.8755 . . no
H17 C6 2.8969 . 5_556 no
H18 H27" 2.5757 . 1_556 no
H18 H22 2.4745 . 8_545 no
H19 C19 3.0994 . 15_555 no
H19 C20 2.7171 . 15_555 no
H20 H22 2.4182 . . no
H20 C21 3.0426 . 15_555 no
H22 H20 2.4182 . . no
H22 H18 2.4745 . 15_554 no
H22 H27 2.4231 . 15_555 no
H23 C2 3.0700 . 16_555 no
H23 C3 2.8556 . 16_555 no
H25 H4 2.5477 . 1_554 no
H25 C22 3.0717 . 16_555 no
H25 H3 2.5148 . 16_555 no
H25' H27" 2.5359 . . no
H26 C5 2.9870 . 1_554 no
H26 C12 2.7605 . . no
H26 C13 2.8960 . . no
H26 H12 2.1942 . . no
H27 C15 2.9341 . . no
H27 C24 2.8482 . . no
H27 H5 2.4795 . 5_556 no
H27 H22 2.4231 . 8_544 no
H27' C12 2.9844 . . no
H27' H12 2.2439 . . no
H27' C12 3.0774 . 5_555 no
H27" H18 2.5757 . 1_554 no
H27" H25' 2.5359 . . no

#===END of Crystallographic Information File