# Supplementary Material (ESI) for Perkin Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 207/474

data_CRYSTALS_cif
_audit_creation_date        99-05-11
_audit_creation_method CRYSTALS_ver_12-03-99
#  DJW2
#****************************************************************************
# The contents of this file between this point and the next #***** line
# are held in the file REFCIF.DAT
# This is a character file which you may edit to reflect local conditions
#
# Items which need looking at are represented by a '?'
# Items for which there are choices are prefixed with 'choose from'
#
# 1. SUBMISSION DETAILS
_publ_contact_letter
;
     Please consider this CIF submission for publication as a Short Format
     Paper in Acta Crystallographica C.  The figures have been sent by
     mail.
;
_publ_contact_author_name                       'David Watkin'
_publ_contact_author_address
;
Chemical Crystallography Laboratory
9 Parks Road
OXFORD OX1 3PD
;
_publ_contact_author_phone                      ' 01865 270 826 '
_publ_contact_author_fax                        ' 01865 272 699 '
_publ_contact_author_email        ' david.watkin@chemcryst.ox.ac.uk '
_publ_requested_journal                         'Section C'
_publ_requested_category   CO   # choose from: FI FM FO CI CM CO AD#
_publ_requested_coeditor_name                   ' Prof William Clegg '

#=============================================================================
# 2. PROCESSING SUMMARY (IUCr Office Use Only)
_journal_date_recd_electronic     ?
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?
_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?
_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
;
                                  ?
;
_journal_techeditor_code          ?
_journal_techeditor_notes
;
                                  ?
;
_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?
#=============================================================================
# 3. TITLE AND AUTHOR LIST
_publ_section_title
;
 ?                                                # Title of paper
;
# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.
loop_
        _publ_author_name
        _publ_author_address
        _publ_author_footnote
'Other, Anthony N.'                               #<--'Last name, first name'
;
 ?                                                # Address for author 1
;
;
 ?                                                #footnote for author 1
;
'Else, S. O.'                                     # Author 2
;
 ?                                                # Address 2
;
;
 ?                                                # footnote 2
;
#==============================================================================
# 4. TEXT
_publ_section_abstract  #Text of the abstract
;
?
;
_publ_section_comment  #Text of the paper
;
?
;
_publ_section_acknowledgements  # Acknowledgments
;
?
;
_publ_section_figure_captions  #Captions to figures
;
?
;
_publ_section_exptl_refinement
# see also _refine_ls_hydrogen for refinement keywords.
;
 H atoms placed geometrically after each cycle
;
_publ_section_exptl_prep
;
 ?
;
## -----------------REFERENCES ----------------------##
_publ_section_references # Add your own references - in alphabetic order
;
# SIR92
#
Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C.,
Polidori, G.  & Camalli, M. (1994) SIR92 - a program for automatic solution of
crystal structures by direct methods. J. Appl. Cryst. (27), 435-435

# Chebychev Weights
#
Carruthers, J.R. and Watkin, D.J. (1979),
Acta Cryst, A35, 698-699

# Denzo
#
Otwinowski, Z. & Minor, W. (1996), Processing of X-ray
Diffraction Data Collected in Oscillation Mode. Methods Enzymol.
276, 1997,  307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press.

# Extinction correction
#
Larson, A.C. (1970), Crystallographic Computing, Ed  Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294


# Azimutal absorption correction
#
North, A.C.T., Phillips, D.C. and Mathews, F.S., (1968),
Acta Cryst, A24, 351-359

# SHELXS 86
#
Sheldrick, G.M. (1986).  SHELXS86. Program for the solution of
crystal structures.  Univ. of Gottingen, Federal Republic of Germany.

# DIFABS
#
Walker, N., and Stuart, D. Acta Cryst, (1983) A39, 158-166

# CRYSTALS
#
Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996) CRYSTALS
Issue 10. Chemical Crystallography Laboratory, OXFORD, UK.

#CAMERON
#
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.

# RC93
#
Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. (1994), RC93, Chemical
Crystallography Laboratory, Oxford, UK.
;
#==========================================================================
# Diffractometer details
#==========================================================================
# choose from:
#++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++      CAD4
_diffrn_measurement_device_type     '  Enraf-nonius CAD4 '
_diffrn_radiation_monochromator      graphite
_computing_data_collection 'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_cell_refinement 'CAD-4 software (Enraf-Nonius, 1989)'
# or
#++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++      DIP 2000
# end_choice
#==========================================================================
# General computing
#==========================================================================
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
# choose one of the following two lines
# _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)'
_computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)'

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

_chemical_name_systematic       # IUPAC name, in full
;
?
;
_chemical_melting_point                    'not measured'
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'
_refine_ls_matrix_type                      full
# choose from 'heavy, direct, difmap, geom'
_atom_sites_solution_primary                direct
# _atom_sites_solution_secondary            difmap
_atom_sites_solution_hydrogens              geom
# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'
_refine_ls_hydrogen_treatment               noref
#****************************************************************************
_cell_length_a 6.3717(14)
_cell_angle_alpha 94.724(11)
_cell_length_b 10.2304(11)
_cell_angle_beta  99.273(16)
_cell_length_c 12.680(2)
_cell_angle_gamma 97.332(13)
_cell_volume    804.6
_symmetry_cell_setting 'Triclinic '
_symmetry_space_group_name_H-M 'P -1 '
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
 'C   '    0.0170    0.0090    2.3100   20.8439
    1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
 'H   '    0.0000    0.0000    0.4930   10.5109
    0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
 'O   '    0.0470    0.0320    3.0485   13.2771
    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum
' C18 H30 O2 '
_chemical_formula_moiety
' C18 H30 O2 '
_chemical_compound_source
;
?
;
_chemical_formula_weight   278.44
_cell_measurement_reflns_used       25
_cell_measurement_theta_min       21
_cell_measurement_theta_max       43
_cell_measurement_temperature    177
_cell_formula_units_Z 2
_exptl_crystal_description ' lozenge '
_exptl_crystal_colour ' colourless '
_exptl_crystal_size_min 0.40
_exptl_crystal_size_mid 0.40
_exptl_crystal_size_max 0.40
_exptl_crystal_density_diffrn 1.15
_exptl_crystal_density_meas 'not measured'
_exptl_crystal_F_000 308.77
_exptl_absorpt_coefficient_mu 0.56
_exptl_absorpt_correction_type psi-scan
_exptl_absorpt_process_details '\y scan,(North et al, 1968)'
_exptl_absorpt_correction_T_min 0.80
_exptl_absorpt_correction_T_max 0.80
# Sheldrick geometric definitions 0.80 0.80
_diffrn_standards_interval_time 0
_diffrn_standards_interval_count 0
_diffrn_standards_number 3
_diffrn_standards_decay_% 9.42
_diffrn_ambient_temperature        177
_diffrn_reflns_number 7656
_reflns_number_total 3047
_diffrn_reflns_av_R_equivalents 0.04
# Number of reflections with Friedels Law is 3047
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 3283
_diffrn_measured_fraction_theta_max 0.928
_reflns_number_gt 2906
_diffrn_reflns_theta_min 0.00
_diffrn_reflns_theta_max 74.33
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_limit_l_max 15
_reflns_limit_h_min -7
_reflns_limit_h_max 7
_reflns_limit_k_min -12
_reflns_limit_k_max 12
_reflns_limit_l_min 0
_reflns_limit_l_max 15
_refine_diff_density_min -0.22
_refine_diff_density_max 0.35
_reflns_threshold_expression  >3.00\s(I)
_refine_ls_number_reflns 2906
_refine_ls_number_parameters 182
_refine_ls_R_factor_gt 0.0517
_refine_ls_wR_factor_ref 0.0550
_refine_ls_goodness_of_fit_ref 0.8606
_refine_ls_shift/su_max 0.000312
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
Chebychev polynomial with 2 parameters, Carruthers & Watkin , 1979,
 4.34     4.65
;
_diffrn_radiation_type       'Cu K\a'
_diffrn_radiation_wavelength      1.54180
_diffrn_measurement_method \w/2\q

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O19 0.80676(15) 0.35978(9) 0.87254(7) 0.0280 1.0000 Uani
C3 0.9762(2) 0.32434(12) 0.90855(9) 0.0226 1.0000 Uani
C2 0.9797(2) 0.19013(12) 0.95125(9) 0.0220 1.0000 Uani
C1 0.79757(19) 0.08356(11) 0.89362(9) 0.0206 1.0000 Uani
C15 0.79239(19) 0.04922(11) 0.77194(9) 0.0203 1.0000 Uani
C16 0.8579(2) -0.08916(12) 0.7470(1) 0.0250 1.0000 Uani
C17 0.9134(3) -0.10602(14) 0.63398(12) 0.0351 1.0000 Uani
C18 0.6907(2) -0.20422(13) 0.76252(12) 0.0340 1.0000 Uani
C12 0.5625(2) 0.06485(12) 0.7134(1) 0.0237 1.0000 Uani
C11 0.5546(2) 0.19330(13) 0.6591(1) 0.0276 1.0000 Uani
C10 0.6866(2) 0.20695(13) 0.5691(1) 0.0306 1.0000 Uani
C9 0.7249(3) 0.34884(15) 0.53920(11) 0.0372 1.0000 Uani
C8 0.8663(3) 0.44796(13) 0.62828(11) 0.0347 1.0000 Uani
C7 1.0885(3) 0.41117(14) 0.66538(11) 0.0337 1.0000 Uani
C6 1.2410(3) 0.51538(15) 0.74523(13) 0.0388 1.0000 Uani
C5 1.1844(3) 0.53535(13) 0.85807(11) 0.0338 1.0000 Uani
C4 1.1894(2) 0.41208(13) 0.91884(11) 0.0292 1.0000 Uani
C13 0.4237(2) 0.06260(14) 0.80176(11) 0.0288 1.0000 Uani
C14 0.5745(2) 0.11226(12) 0.9059(1) 0.0234 1.0000 Uani
O20 0.52396(16) 0.15830(9) 0.98801(7) 0.0309 1.0000 Uani
H21 0.9684 0.2009 1.0292 0.0600 1.0000 Uiso
H22 1.1195 0.1592 0.9431 0.0600 1.0000 Uiso
H11 0.8340 0.0059 0.9322 0.0600 1.0000 Uiso
H151 0.9015 0.1109 0.7448 0.0600 1.0000 Uiso
H161 0.9893 -0.0928 0.8011 0.0600 1.0000 Uiso
H171 0.9550 -0.1961 0.6202 0.0600 1.0000 Uiso
H172 1.0359 -0.0370 0.6282 0.0600 1.0000 Uiso
H173 0.7854 -0.0961 0.5798 0.0600 1.0000 Uiso
H181 0.7430 -0.2901 0.7452 0.0600 1.0000 Uiso
H182 0.6677 -0.1968 0.8389 0.0600 1.0000 Uiso
H183 0.5520 -0.2006 0.7138 0.0600 1.0000 Uiso
H121 0.5104 -0.0077 0.6535 0.0600 1.0000 Uiso
H111 0.6095 0.2696 0.7154 0.0600 1.0000 Uiso
H112 0.4015 0.1977 0.6282 0.0600 1.0000 Uiso
H101 0.8289 0.1777 0.5929 0.0600 1.0000 Uiso
H102 0.6081 0.1484 0.5039 0.0600 1.0000 Uiso
H91 0.5825 0.3802 0.5214 0.0600 1.0000 Uiso
H92 0.7964 0.3476 0.4746 0.0600 1.0000 Uiso
H81 0.7911 0.4531 0.6916 0.0600 1.0000 Uiso
H82 0.8844 0.5367 0.6007 0.0600 1.0000 Uiso
H71 1.0703 0.3272 0.7005 0.0600 1.0000 Uiso
H72 1.1566 0.3956 0.6006 0.0600 1.0000 Uiso
H61 1.3879 0.4885 0.7530 0.0460 1.0000 Uiso
H62 1.2430 0.6021 0.7142 0.0460 1.0000 Uiso
H51 1.2900 0.6089 0.9009 0.0600 1.0000 Uiso
H52 1.0366 0.5605 0.8511 0.0600 1.0000 Uiso
H41 1.2415 0.4420 0.9968 0.0600 1.0000 Uiso
H42 1.2925 0.3579 0.8910 0.0600 1.0000 Uiso
H131 0.3531 -0.0297 0.8049 0.0600 1.0000 Uiso
H132 0.3115 0.1220 0.7876 0.0600 1.0000 Uiso
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
O19 0.0312(5) 0.0259(5) 0.0282(5) 0.0031(3) 0.0067(4) 0.0076(4)
C3 0.0291(6) 0.0203(6) 0.0181(5) -0.0036(4) 0.0064(5) 0.0026(5)
C2 0.0229(6) 0.0207(6) 0.0218(5) -0.0001(4) 0.0040(4) 0.0020(4)
C1 0.0231(6) 0.0178(5) 0.0212(6) 0.0004(4) 0.0066(4) 0.0024(4)
C15 0.0209(6) 0.0188(5) 0.0215(5) -0.0014(4) 0.0068(4) 0.0019(4)
C16 0.0258(6) 0.0209(6) 0.0287(6) -0.0037(5) 0.0084(5) 0.0043(5)
C17 0.0395(8) 0.0338(7) 0.0338(7) -0.0074(5) 0.0147(6) 0.0089(6)
C18 0.0373(8) 0.0204(6) 0.0429(8) -0.0034(5) 0.0099(6) -0.0005(5)
C12 0.0211(6) 0.0254(6) 0.0235(6) -0.0032(4) 0.0045(5) 0.0022(5)
C11 0.0290(7) 0.0298(7) 0.0243(6) 0.0016(5) 0.0034(5) 0.0081(5)
C10 0.0381(7) 0.0316(7) 0.0212(6) -0.0005(5) 0.0048(5) 0.0046(6)
C9 0.0488(9) 0.0372(8) 0.0271(6) 0.0090(6) 0.0065(6) 0.0089(7)
C8 0.0483(9) 0.0251(6) 0.0337(7) 0.0060(5) 0.0137(6) 0.0065(6)
C7 0.0421(8) 0.0302(7) 0.0300(6) 0.0001(5) 0.0147(6) 0.0015(6)
C6 0.0441(9) 0.0335(7) 0.0381(8) 0.0026(6) 0.0155(7) -0.0071(6)
C5 0.0458(8) 0.0200(6) 0.0337(7) -0.0018(5) 0.0113(6) -0.0051(5)
C4 0.0311(7) 0.0229(6) 0.0317(6) -0.0020(5) 0.0068(5) -0.0017(5)
C13 0.0214(6) 0.0346(7) 0.0308(7) 0.0004(5) 0.0078(5) 0.0026(5)
C14 0.0240(6) 0.0199(5) 0.0278(6) 0.0026(4) 0.0099(5) 0.0015(4)
O20 0.0327(5) 0.0319(5) 0.0308(5) -0.0018(4) 0.0162(4) 0.0038(4)
_refine_ls_extinction_coef 272.6(83)
_refine_ls_extinction_method
    'Larson 1970 Crystallographic Computing eq 22'
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
O19 . C3 . 1.2141(15)    yes
C3 . C2 . 1.5183(16)    yes
C3 . C4 . 1.5099(17)    yes
C2 . C1 . 1.5301(16)    yes
C2 . H21 . 1.0003(12)    no
C2 . H22 . 1.0002(12)    no
C1 . C15 . 1.5480(15)    yes
C1 . C14 . 1.5170(17)    yes
C1 . H11 . 0.9993(11)    no
C15 . C16 . 1.5487(16)    yes
C15 . C12 . 1.5659(16)    yes
C15 . H151 . 1.0005(12)    no
C16 . C17 . 1.5314(18)    yes
C16 . C18 . 1.5316(18)    yes
C16 . H161 . 1.0000(13)    no
C17 . H171 . 0.9998(14)    no
C17 . H172 . 0.9996(16)    no
C17 . H173 . 1.0001(16)    no
C18 . H181 . 0.9987(14)    no
C18 . H182 . 1.0005(15)    no
C18 . H183 . 1.0004(15)    no
C12 . C11 . 1.5353(18)    yes
C12 . C13 . 1.5349(18)    yes
C12 . H121 . 1.0003(12)    no
C11 . C10 . 1.5284(19)    yes
C11 . H111 . 0.9997(13)    no
C11 . H112 . 0.9994(13)    no
C10 . C9 . 1.5299(19)    yes
C10 . H101 . 0.9990(14)    no
C10 . H102 . 1.0006(13)    no
C9 . C8 . 1.538(2)    yes
C9 . H91 . 0.9991(16)    no
C9 . H92 . 0.9997(15)    no
C8 . C7 . 1.522(2)    yes
C8 . H81 . 1.0004(15)    no
C8 . H82 . 0.9990(13)    no
C7 . C6 . 1.532(2)    yes
C7 . H71 . 1.0015(14)    no
C7 . H72 . 0.9994(14)    no
C6 . C5 . 1.535(2)    yes
C6 . H61 . 1.0005(17)    no
C6 . H62 . 0.9992(15)    no
C5 . C4 . 1.5322(18)    yes
C5 . H51 . 1.0002(13)    no
C5 . H52 . 0.9996(16)    no
C4 . H41 . 0.9997(13)    no
C4 . H42 . 0.9992(14)    no
C13 . C14 . 1.5100(17)    yes
C13 . H131 . 0.9992(14)    no
C13 . H132 . 0.9998(13)    no
C14 . O20 . 1.2147(15)    yes
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
O19 . C3 . C2 . 120.33(11)    yes
O19 . C3 . C4 . 122.59(11)    yes
C2 . C3 . C4 . 117.00(11)    yes
C3 . C2 . C1 . 114.01(9)    yes
C3 . C2 . H21 . 108.4(1)    no
C1 . C2 . H21 . 108.32(11)    no
C3 . C2 . H22 . 108.42(11)    no
C1 . C2 . H22 . 108.2(1)    no
H21 . C2 . H22 . 109.43(11)    no
C2 . C1 . C15 . 116.0(1)    yes
C2 . C1 . C14 . 114.3(1)    yes
C15 . C1 . C14 . 106.56(9)    yes
C2 . C1 . H11 . 100.13(9)    no
C15 . C1 . H11 . 109.0(1)    no
C14 . C1 . H11 . 110.7(1)    no
C1 . C15 . C16 . 112.00(9)    yes
C1 . C15 . C12 . 106.87(9)    yes
C16 . C15 . C12 . 113.92(9)    yes
C1 . C15 . H151 . 111.3(1)    no
C16 . C15 . H151 . 103.7(1)    no
C12 . C15 . H151 . 109.1(1)    no
C15 . C16 . C17 . 111.3(1)    yes
C15 . C16 . C18 . 113.71(11)    yes
C17 . C16 . C18 . 110.46(11)    yes
C15 . C16 . H161 . 105.5(1)    no
C17 . C16 . H161 . 109.08(12)    no
C18 . C16 . H161 . 106.46(11)    no
C16 . C17 . H171 . 109.43(13)    no
C16 . C17 . H172 . 109.46(12)    no
H171 . C17 . H172 . 109.52(14)    no
C16 . C17 . H173 . 109.42(12)    no
H171 . C17 . H173 . 109.49(13)    no
H172 . C17 . H173 . 109.50(15)    no
C16 . C18 . H181 . 109.51(13)    no
C16 . C18 . H182 . 109.41(11)    no
H181 . C18 . H182 . 109.54(14)    no
C16 . C18 . H183 . 109.42(12)    no
H181 . C18 . H183 . 109.54(13)    no
H182 . C18 . H183 . 109.40(15)    no
C15 . C12 . C11 . 113.6(1)    yes
C15 . C12 . C13 . 104.8(1)    yes
C11 . C12 . C13 . 110.4(1)    yes
C15 . C12 . H121 . 110.3(1)    no
C11 . C12 . H121 . 104.7(1)    no
C13 . C12 . H121 . 113.25(11)    no
C12 . C11 . C10 . 115.27(11)    yes
C12 . C11 . H111 . 108.02(11)    no
C10 . C11 . H111 . 107.88(12)    no
C12 . C11 . H112 . 108.09(12)    no
C10 . C11 . H112 . 107.95(11)    no
H111 . C11 . H112 . 109.54(12)    no
C11 . C10 . C9 . 113.11(12)    yes
C11 . C10 . H101 . 108.60(11)    no
C9 . C10 . H101 . 108.63(13)    no
C11 . C10 . H102 . 108.49(13)    no
C9 . C10 . H102 . 108.47(11)    no
H101 . C10 . H102 . 109.50(13)    no
C10 . C9 . C8 . 114.40(11)    yes
C10 . C9 . H91 . 108.27(14)    no
C8 . C9 . H91 . 108.18(13)    no
C10 . C9 . H92 . 108.20(13)    no
C8 . C9 . H92 . 108.17(14)    no
H91 . C9 . H92 . 109.56(12)    no
C9 . C8 . C7 . 114.07(12)    yes
C9 . C8 . H81 . 108.32(14)    no
C7 . C8 . H81 . 108.26(12)    no
C9 . C8 . H82 . 108.37(12)    no
C7 . C8 . H82 . 108.26(14)    no
H81 . C8 . H82 . 109.51(13)    no
C8 . C7 . C6 . 115.14(12)    yes
C8 . C7 . H71 . 108.06(13)    no
C6 . C7 . H71 . 107.97(13)    no
C8 . C7 . H72 . 108.12(13)    no
C6 . C7 . H72 . 108.07(13)    no
H71 . C7 . H72 . 109.39(13)    no
C7 . C6 . C5 . 116.00(12)    yes
C7 . C6 . H61 . 107.81(13)    no
C5 . C6 . H61 . 107.80(14)    no
C7 . C6 . H62 . 107.79(14)    no
C5 . C6 . H62 . 107.84(13)    no
H61 . C6 . H62 . 109.49(14)    no
C6 . C5 . C4 . 113.75(12)    yes
C6 . C5 . H51 . 108.39(13)    no
C4 . C5 . H51 . 108.31(13)    no
C6 . C5 . H52 . 108.42(13)    no
C4 . C5 . H52 . 108.43(12)    no
H51 . C5 . H52 . 109.48(13)    no
C3 . C4 . C5 . 115.22(12)    yes
C3 . C4 . H41 . 107.90(12)    no
C5 . C4 . H41 . 108.05(11)    no
C3 . C4 . H42 . 107.96(11)    no
C5 . C4 . H42 . 108.07(12)    no
H41 . C4 . H42 . 109.55(13)    no
C12 . C13 . C14 . 106.3(1)    yes
C12 . C13 . H131 . 110.22(11)    no
C14 . C13 . H131 . 110.33(12)    no
C12 . C13 . H132 . 110.20(12)    no
C14 . C13 . H132 . 110.24(12)    no
H131 . C13 . H132 . 109.55(12)    no
C1 . C14 . C13 . 108.2(1)    yes
C1 . C14 . O20 . 125.52(11)    yes
C13 . C14 . O20 . 126.09(12)    yes