# Supplementary Material (ESI) for Perkin Transactions
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 188/183

data_CRYSTALS_cif
_audit_creation_date        98-10-01
_audit_creation_method      CRYSTALS
#  LOMAS10
#****************************************************************************
# The contents of this file between this point and the next #***** line
# are held in the file CRYSTALS\SCRIPT\CIF.REF.
# This is a character file which you may edit to reflect local
# conditions
#
# 1. SUBMISSION DETAILS
_publ_contact_author
;
  John S. Lomas                       
;
_publ_contact_author_phone                '00 33 4427 6838'  
_publ_contact_author_fax                        ' 00 33 4427 6814'
_publ_contact_author_email              ' lomas@itodys.jussieu.fr '
_publ_requested_journal                ' J. Chem. Soc., Perkin Trans. 2 '
_publ_requested_coeditor_name                   ' ? '
_publ_contact_letter
;
     Please consider this CIF submission for publication 
     The figures have been sent by mail, and structure factor 
     listings can be made available if requested.
;
#=============================================================================
# 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
;
 Rotation barriers in heteroaryldi(1-adamantyl)methyl systems; the ionic
 hydrogenation of heteroaryldi(1-adamantyl)methanols # Title of paper
;

#==============================================================================
# 4. TEXT
_publ_section_abstract
;
?                                                 #Text of the abstract
;
_publ_section_comment
;
?                                                 #Text of the paper
;
_publ_section_exptl_prep
;
 ?
;
_publ_section_exptl_refinement
;
 ?
;
_publ_section_references
;
                            # Add your own references - in alphabetic order
 
Carruthers, J.R. and Watkin, D.J. (1979), (Chebychev Weighting)
Acta Cryst, A35, 698-699
 
Sheldrick, G.M. (1986).  SHELXS86. Program for the solution of
crystal structures.  Univ. of Gottingen, Federal Republic of Germany.
 
Walker, N., and Stuart, D. DIFABS. Acta Cryst, A39, 158-166
 
Watkin, D.J., Prout, C.K. Carruthers, R.J. & Betteridge, P. (1996) CRYSTALS
Issue 10. Chemical Crystallography Laboratory, OXFORD, UK.
 
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.
 
Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. (1994), RC93, Chemical
Crystallography Laboratory, Oxford, UK.
;
_publ_section_figure_captions
;
?                                                        #Captions to figures
;
_publ_section_acknowledgements
;
 ?
;
#==========================================================================
# Now, all the strucure specific goodies
#==========================================================================
_computing_data_collection 'CAD-4 software (Enraf-Nonius, 1989)'
_computing_cell_refinement 'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_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)
;
# _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)'
 
#==========================================================================
# NOW THE GOODIES TO BE ENTERED BY HAND
#==========================================================================
 
_chemical_melting_point          '169C'          
_diffrn_radiation_monochromator     ' graphite '
_diffrn_measurement_device     '  Enraf-Nonius CAD4 '
_refine_ls_matrix_type                  ' full '
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_atom_sites_solution_primary  ' Direct_Methods '
_atom_sites_solution_hydrogens  ' located on a difference Fourier map '     
_refine_ls_hydrogen_treatment
;
 one overall isotropic thermal parameter refined
;
#****************************************************************************
_chemical_name_systematic
;
anti[2-(3-methylfuranyl)]di(1-adamantyl)methanol
;
_cell_length_a 6.663(4)
_cell_angle_alpha 68.89(4)
_cell_length_b 11.047(3)
_cell_angle_beta  87.16(5)
_cell_length_c 15.062(8)
_cell_angle_gamma 80.26(3)
_cell_volume  1019.2(9)
_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   '    0.0020    0.0020    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   '    0.0080    0.0060    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
' C26 H36 O2 '
_chemical_formula_moiety
' C26 H36 O2 '
_chemical_compound_source
;
direct synthesis by lithiation of 3-methylfuran followed by reaction with
 diadamantyl ketone and separation from the 4-methylfuranyl derivative by
 chromatography and crystallization
;
_chemical_formula_weight   380.57
_cell_measurement_reflns_used        25
_cell_measurement_theta_min        12.9
_cell_measurement_theta_max        13.5
_cell_measurement_temperature        295K
_cell_formula_units_Z     2
_exptl_crystal_description ' prism '
_exptl_crystal_colour ' colourless '
_exptl_crystal_size_min 0.3
_exptl_crystal_size_mid 0.4
_exptl_crystal_size_max 0.6
_exptl_crystal_density_diffrn 1.24
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 416.09
_exptl_absorpt_coefficient_mu 0.07
_exptl_absorpt_correction_type ' none'
_diffrn_standards_interval_time 3600s
_diffrn_standards_number 2
_diffrn_standards_decay_% 12.2
_diffrn_ambient_temperature          295K
_diffrn_reflns_number 3899
_reflns_number_total 3563
_diffrn_reflns_av_R_equivalents 0.03
_reflns_number_observed 2289
_diffrn_reflns_theta_min  1
_diffrn_reflns_theta_max  25
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_limit_l_max 17
_reflns_limit_h_min -7
_reflns_limit_h_max 7
_reflns_limit_k_min -11
_reflns_limit_k_max 13
_reflns_limit_l_min 0
_reflns_limit_l_max 17
_reflns_observed_criterion  >3.00\s(I)
_refine_diff_density_min -0.29
_refine_diff_density_max 0.35
_refine_ls_number_reflns 2289
_refine_ls_number_parameters 255
_refine_ls_R_factor_obs 0.0734
_refine_ls_wR_factor_obs 0.0846
_refine_ls_goodness_of_fit_obs 1.1759
_refine_ls_shift/esd_max 0.003814
_refine_ls_structure_factor_coef F
_diffrn_radiation_type       'Mo K\a'
_diffrn_radiation_wavelength      0.71069
_diffrn_measurement_method 2\q/\w
 
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_thermal_displace_type
 O1 0.4994(3) 0.2331(2) 0.6199(1) 0.0428 1.0000 Uani
 O11 0.0203(3) 0.1156(2) 0.6641(1) 0.0447 1.0000 Uani
 C2 0.3349(4) 0.1766(2) 0.6124(2) 0.0350 1.0000 Uani
 C3 0.3311(4) 0.1689(3) 0.5241(2) 0.0398 1.0000 Uani
 C4 0.5012(5) 0.2255(3) 0.4754(2) 0.0461 1.0000 Uani
 C5 0.5970(5) 0.2616(3) 0.5335(2) 0.0496 1.0000 Uani
 C10 0.1979(4) 0.1432(3) 0.6984(2) 0.0349 1.0000 Uani
 C30 0.1880(5) 0.1148(3) 0.4811(2) 0.0530 1.0000 Uani
 C101 0.3003(4) 0.0075(3) 0.7774(2) 0.0364 1.0000 Uani
 C102 0.1703(4) -0.0325(3) 0.8671(2) 0.0456 1.0000 Uani
 C103 0.2587(5) -0.1700(3) 0.9379(2) 0.0516 1.0000 Uani
 C104 0.2688(5) -0.2723(3) 0.8915(3) 0.0569 1.0000 Uani
 C105 0.4065(5) -0.2365(3) 0.8057(2) 0.0513 1.0000 Uani
 C106 0.6179(5) -0.2317(3) 0.8355(3) 0.0582 1.0000 Uani
 C107 0.6056(5) -0.1288(3) 0.8812(3) 0.0526 1.0000 Uani
 C108 0.5185(4) 0.0069(3) 0.8081(2) 0.0453 1.0000 Uani
 C109 0.3157(5) -0.1009(3) 0.7339(2) 0.0488 1.0000 Uani
 C110 0.4680(6) -0.1653(3) 0.9682(2) 0.0561 1.0000 Uani
 C201 0.1251(4) 0.2719(3) 0.7248(2) 0.0346 1.0000 Uani
 C202 -0.0743(4) 0.2637(3) 0.7828(2) 0.0437 1.0000 Uani
 C203 -0.1502(4) 0.3910(3) 0.8018(2) 0.0487 1.0000 Uani
 C204 0.0108(5) 0.4189(3) 0.8565(2) 0.0496 1.0000 Uani
 C205 0.2037(4) 0.4335(3) 0.7978(2) 0.0424 1.0000 Uani
 C206 0.1595(5) 0.5471(3) 0.7022(2) 0.0475 1.0000 Uani
 C207 -0.0039(5) 0.5187(3) 0.6488(2) 0.0466 1.0000 Uani
 C208 0.0769(4) 0.3910(3) 0.6307(2) 0.0416 1.0000 Uani
 C209 0.2823(4) 0.3038(3) 0.7816(2) 0.0376 1.0000 Uani
 C210 -0.1970(5) 0.5042(3) 0.7068(3) 0.0520 1.0000 Uani
 H41 0.5431 0.2211 0.4177 0.062(2) 1.0000 Uiso
 H51 0.7326 0.2975 0.5351 0.062(2) 1.0000 Uiso
 H111 -0.0534 0.0999 0.7077 0.062(2) 1.0000 Uiso
 H301 0.2321 0.0379 0.4841 0.062(2) 1.0000 Uiso
 H302 0.0534 0.1316 0.5009 0.062(2) 1.0000 Uiso
 H303 0.1854 0.1565 0.4114 0.042(2) 1.0000 Uiso
 H1021 0.0201 -0.0352 0.8457 0.062(2) 1.0000 Uiso
 H1022 0.1649 0.0331 0.8979 0.062(2) 1.0000 Uiso
 H1031 0.1639 -0.1861 0.9831 0.062(2) 1.0000 Uiso
 H1041 0.3183 -0.3641 0.9415 0.062(2) 1.0000 Uiso
 H1042 0.1314 -0.2774 0.8683 0.062(2) 1.0000 Uiso
 H1051 0.4117 -0.2953 0.7757 0.062(2) 1.0000 Uiso
 H1061 0.7138 -0.2150 0.7906 0.062(2) 1.0000 Uiso
 H1062 0.6655 -0.3105 0.8797 0.062(2) 1.0000 Uiso
 H1071 0.7413 -0.1236 0.9020 0.062(2) 1.0000 Uiso
 H1081 0.6000 0.0198 0.7548 0.062(2) 1.0000 Uiso
 H1082 0.5267 0.0644 0.8428 0.062(2) 1.0000 Uiso
 H1091 0.3943 -0.0793 0.6727 0.062(2) 1.0000 Uiso
 H1092 0.1816 -0.1117 0.7157 0.062(2) 1.0000 Uiso
 H1101 0.5402 -0.2563 1.0168 0.062(2) 1.0000 Uiso
 H1102 0.4632 -0.0988 0.9970 0.062(2) 1.0000 Uiso
 H2021 -0.1772 0.2507 0.7447 0.062(2) 1.0000 Uiso
 H2022 -0.0496 0.1872 0.8434 0.062(2) 1.0000 Uiso
 H2031 -0.2910 0.3804 0.8408 0.062(2) 1.0000 Uiso
 H2041 -0.0359 0.4955 0.8667 0.062(2) 1.0000 Uiso
 H2042 0.0452 0.3416 0.9209 0.062(2) 1.0000 Uiso
 H2051 0.3059 0.4519 0.8361 0.062(2) 1.0000 Uiso
 H2061 0.1172 0.6247 0.7120 0.062(2) 1.0000 Uiso
 H2062 0.2943 0.5564 0.6636 0.062(2) 1.0000 Uiso
 H2071 -0.0407 0.5984 0.5869 0.062(2) 1.0000 Uiso
 H2081 0.2064 0.4100 0.5890 0.062(2) 1.0000 Uiso
 H2082 -0.0295 0.3688 0.5978 0.062(2) 1.0000 Uiso
 H2091 0.3159 0.2328 0.8410 0.062(2) 1.0000 Uiso
 H2092 0.4179 0.3079 0.7505 0.062(2) 1.0000 Uiso
 H2101 -0.3022 0.4883 0.6683 0.062(2) 1.0000 Uiso
 H2102 -0.2421 0.5864 0.7120 0.062(2) 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
 O1 0.040(1) 0.058(1) 0.038(1) -0.0156(9) 0.0054(8) -0.0195(9)
 O11 0.035(1) 0.062(1) 0.052(1) -0.026(1) 0.0001(9) -0.0157(9)
 C2 0.032(1) 0.034(1) 0.037(1) -0.009(1) -0.002(1) -0.006(1)
 C3 0.044(1) 0.036(1) 0.038(1) -0.011(1) -0.000(1) -0.003(1)
 C4 0.050(2) 0.051(2) 0.038(2) -0.015(1) 0.009(1) -0.005(1)
 C5 0.043(2) 0.066(2) 0.043(2) -0.015(1) 0.007(1) -0.015(1)
 C10 0.029(1) 0.043(1) 0.038(1) -0.016(1) 0.000(1) -0.010(1)
 C30 0.066(2) 0.062(2) 0.046(2) -0.029(2) -0.005(1) -0.011(2)
 C101 0.037(1) 0.039(1) 0.037(1) -0.015(1) 0.004(1) -0.012(1)
 C102 0.047(2) 0.047(2) 0.044(2) -0.013(1) 0.010(1) -0.012(1)
 C103 0.064(2) 0.047(2) 0.043(2) -0.008(1) 0.008(1) -0.013(1)
 C104 0.065(2) 0.044(2) 0.064(2) -0.011(2) -0.003(2) -0.015(1)
 C105 0.068(2) 0.043(2) 0.056(2) -0.025(1) -0.000(2) -0.010(1)
 C106 0.056(2) 0.046(2) 0.071(2) -0.016(2) -0.000(2) 0.004(1)
 C107 0.045(2) 0.050(2) 0.068(2) -0.015(2) -0.016(2) -0.008(1)
 C108 0.041(2) 0.044(2) 0.052(2) -0.015(1) -0.003(1) -0.012(1)
 C109 0.063(2) 0.047(2) 0.047(2) -0.022(1) -0.002(1) -0.011(1)
 C110 0.080(2) 0.047(2) 0.047(2) -0.012(1) -0.015(2) -0.009(2)
 C201 0.030(1) 0.041(1) 0.034(1) -0.013(1) 0.000(1) -0.008(1)
 C202 0.037(1) 0.048(2) 0.049(2) -0.016(1) 0.007(1) -0.011(1)
 C203 0.041(2) 0.053(2) 0.054(2) -0.021(2) 0.007(1) -0.003(1)
 C204 0.061(2) 0.046(2) 0.048(2) -0.022(1) 0.008(1) -0.003(1)
 C205 0.047(2) 0.043(2) 0.042(2) -0.018(1) -0.002(1) -0.011(1)
 C206 0.055(2) 0.037(2) 0.054(2) -0.016(1) 0.000(1) -0.010(1)
 C207 0.050(2) 0.042(2) 0.044(2) -0.009(1) -0.004(1) -0.002(1)
 C208 0.044(2) 0.042(1) 0.038(1) -0.012(1) -0.003(1) -0.007(1)
 C209 0.037(1) 0.041(1) 0.036(1) -0.013(1) -0.002(1) -0.006(1)
 C210 0.043(2) 0.050(2) 0.066(2) -0.023(2) -0.002(1) 0.004(1)
_refine_ls_extinction_coef 31.57
_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
O1 . C2 . 1.378(3)    yes
O1 . C5 . 1.380(3)    yes
O11 . C10 . 1.434(3)    no
O11 . H111 . 0.785(2)    no
C2 . C3 . 1.364(4)    yes
C2 . C10 . 1.516(4)    yes
C3 . C4 . 1.429(4)    yes
C3 . C30 . 1.490(4)    yes
C4 . C5 . 1.314(4)    yes
C4 . H41 . 0.914(3)    no
C5 . H51 . 1.051(3)    no
C10 . C101 . 1.606(4)    yes
C10 . C201 . 1.604(4)    yes
C30 . H301 . 0.835(3)    no
C30 . H302 . 0.941(3)    no
C30 . H303 . 0.983(3)    no
C101 . C102 . 1.534(4)    no
C101 . C108 . 1.545(4)    no
C101 . C109 . 1.548(4)    no
C102 . C103 . 1.544(4)    no
C102 . H1021 . 1.075(3)    no
C102 . H1022 . 0.986(3)    no
C103 . C104 . 1.520(5)    no
C103 . C110 . 1.503(5)    no
C103 . H1031 . 0.895(3)    no
C104 . C105 . 1.518(5)    no
C104 . H1041 . 1.032(3)    no
C104 . H1042 . 1.013(3)    no
C105 . C106 . 1.515(5)    no
C105 . C109 . 1.540(4)    no
C105 . H1051 . 0.910(3)    no
C106 . C107 . 1.517(5)    no
C106 . H1061 . 0.898(4)    no
C106 . H1062 . 0.901(3)    no
C107 . C108 . 1.541(4)    no
C107 . C110 . 1.531(5)    no
C107 . H1071 . 0.989(3)    no
C108 . H1081 . 0.928(3)    no
C108 . H1082 . 0.966(3)    no
C109 . H1091 . 1.008(3)    no
C109 . H1092 . 0.985(3)    no
C110 . H1101 . 1.058(3)    no
C110 . H1102 . 0.974(3)    no
C201 . C202 . 1.552(4)    no
C201 . C208 . 1.550(4)    no
C201 . C209 . 1.544(3)    no
C202 . C203 . 1.534(4)    no
C202 . H2021 . 0.975(3)    no
C202 . H2022 . 0.993(3)    no
C203 . C204 . 1.518(5)    no
C203 . C210 . 1.527(5)    no
C203 . H2031 . 1.083(3)    no
C204 . C205 . 1.521(4)    no
C204 . H2041 . 0.915(3)    no
C204 . H2042 . 1.041(3)    no
C205 . C206 . 1.533(4)    no
C205 . C209 . 1.541(4)    no
C205 . H2051 . 1.004(3)    no
C206 . C207 . 1.521(4)    no
C206 . H2061 . 0.918(3)    no
C206 . H2062 . 1.045(3)    no
C207 . C208 . 1.536(4)    no
C207 . C210 . 1.517(4)    no
C207 . H2071 . 1.031(3)    no
C208 . H2081 . 1.047(3)    no
C208 . H2082 . 0.994(3)    no
C209 . H2091 . 0.959(3)    no
C209 . H2092 . 0.997(3)    no
C210 . H2101 . 1.006(3)    no
C210 . H2102 . 0.937(3)    no
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
C2 . O1 . C5 . 106.6(2)    yes
C10 . O11 . H111 . 104.9(2)    no
O1 . C2 . C3 . 109.4(2)    yes
O1 . C2 . C10 . 115.8(2)    yes
C3 . C2 . C10 . 134.8(2)    yes
C2 . C3 . C4 . 105.6(2)    yes
C2 . C3 . C30 . 130.6(3)    yes
C4 . C3 . C30 . 123.8(3)    yes
C3 . C4 . C5 . 108.4(3)    yes
C3 . C4 . H41 . 122.5(3)    no
C5 . C4 . H41 . 128.2(3)    no
O1 . C5 . C4 . 110.0(2)    yes
O1 . C5 . H51 . 111.5(3)    no
C4 . C5 . H51 . 138.1(3)    no
O11 . C10 . C2 . 103.8(2)    no
O11 . C10 . C101 . 106.2(2)    no
C2 . C10 . C101 . 109.0(2)    yes
O11 . C10 . C201 . 106.3(2)    no
C2 . C10 . C201 . 109.3(2)    yes
C101 . C10 . C201 . 120.9(2)    yes
C3 . C30 . H301 . 112.8(3)    no
C3 . C30 . H302 . 111.7(3)    no
H301 . C30 . H302 . 116.9(4)    no
C3 . C30 . H303 . 110.7(3)    no
H301 . C30 . H303 . 97.4(3)    no
H302 . C30 . H303 . 106.2(3)    no
C10 . C101 . C102 . 112.0(2)    no
C10 . C101 . C108 . 114.6(2)    no
C102 . C101 . C108 . 108.2(2)    no
C10 . C101 . C109 . 107.4(2)    no
C102 . C101 . C109 . 107.6(2)    no
C108 . C101 . C109 . 106.6(2)    no
C101 . C102 . C103 . 111.4(2)    no
C101 . C102 . H1021 . 107.9(2)    no
C103 . C102 . H1021 . 108.7(2)    no
C101 . C102 . H1022 . 108.9(2)    no
C103 . C102 . H1022 . 109.6(3)    no
H1021 . C102 . H1022 . 110.3(3)    no
C102 . C103 . C104 . 110.2(3)    no
C102 . C103 . C110 . 108.4(2)    no
C104 . C103 . C110 . 110.3(3)    no
C102 . C103 . H1031 . 103.2(3)    no
C104 . C103 . H1031 . 107.4(3)    no
C110 . C103 . H1031 . 117.0(3)    no
C103 . C104 . C105 . 108.7(2)    no
C103 . C104 . H1041 . 108.8(3)    no
C105 . C104 . H1041 . 113.1(3)    no
C103 . C104 . H1042 . 113.3(3)    no
C105 . C104 . H1042 . 107.4(3)    no
H1041 . C104 . H1042 . 105.6(3)    no
C104 . C105 . C106 . 110.5(3)    no
C104 . C105 . C109 . 109.1(3)    no
C106 . C105 . C109 . 109.4(3)    no
C104 . C105 . H1051 . 110.1(3)    no
C106 . C105 . H1051 . 110.7(3)    no
C109 . C105 . H1051 . 107.0(3)    no
C105 . C106 . C107 . 109.5(3)    no
C105 . C106 . H1061 . 118.0(4)    no
C107 . C106 . H1061 . 106.9(3)    no
C105 . C106 . H1062 . 108.0(3)    no
C107 . C106 . H1062 . 107.9(3)    no
H1061 . C106 . H1062 . 106.1(3)    no
C106 . C107 . C108 . 109.2(3)    no
C106 . C107 . C110 . 108.8(3)    no
C108 . C107 . C110 . 110.5(3)    no
C106 . C107 . H1071 . 111.6(3)    no
C108 . C107 . H1071 . 108.0(3)    no
C110 . C107 . H1071 . 108.7(3)    no
C101 . C108 . C107 . 110.5(2)    no
C101 . C108 . H1081 . 107.5(3)    no
C107 . C108 . H1081 . 106.7(3)    no
C101 . C108 . H1082 . 114.4(3)    no
C107 . C108 . H1082 . 102.0(3)    no
H1081 . C108 . H1082 . 115.4(3)    no
C101 . C109 . C105 . 111.5(2)    no
C101 . C109 . H1091 . 112.2(3)    no
C105 . C109 . H1091 . 110.9(3)    no
C101 . C109 . H1092 . 112.5(3)    no
C105 . C109 . H1092 . 105.3(3)    no
H1091 . C109 . H1092 . 104.1(3)    no
C103 . C110 . C107 . 109.7(2)    no
C103 . C110 . H1101 . 113.3(3)    no
C107 . C110 . H1101 . 106.6(3)    no
C103 . C110 . H1102 . 110.9(3)    no
C107 . C110 . H1102 . 107.6(3)    no
H1101 . C110 . H1102 . 108.4(3)    no
C10 . C201 . C202 . 112.2(2)    no
C10 . C201 . C208 . 108.0(2)    no
C202 . C201 . C208 . 106.5(2)    no
C10 . C201 . C209 . 115.0(2)    no
C202 . C201 . C209 . 107.0(2)    no
C208 . C201 . C209 . 107.9(2)    no
C201 . C202 . C203 . 111.7(2)    no
C201 . C202 . H2021 . 107.2(2)    no
C203 . C202 . H2021 . 108.4(3)    no
C201 . C202 . H2022 . 108.7(2)    no
C203 . C202 . H2022 . 111.0(3)    no
H2021 . C202 . H2022 . 109.9(3)    no
C202 . C203 . C204 . 110.1(2)    no
C202 . C203 . C210 . 109.0(3)    no
C204 . C203 . C210 . 110.0(3)    no
C202 . C203 . H2031 . 108.3(3)    no
C204 . C203 . H2031 . 111.6(3)    no
C210 . C203 . H2031 . 107.8(2)    no
C203 . C204 . C205 . 109.0(2)    no
C203 . C204 . H2041 . 109.1(3)    no
C205 . C204 . H2041 . 109.3(3)    no
C203 . C204 . H2042 . 110.6(3)    no
C205 . C204 . H2042 . 108.4(3)    no
H2041 . C204 . H2042 . 110.4(3)    no
C204 . C205 . C206 . 110.0(2)    no
C204 . C205 . C209 . 109.0(2)    no
C206 . C205 . C209 . 110.3(2)    no
C204 . C205 . H2051 . 106.6(3)    no
C206 . C205 . H2051 . 110.7(2)    no
C209 . C205 . H2051 . 110.1(2)    no
C205 . C206 . C207 . 109.0(2)    no
C205 . C206 . H2061 . 110.0(3)    no
C207 . C206 . H2061 . 110.4(3)    no
C205 . C206 . H2062 . 108.8(3)    no
C207 . C206 . H2062 . 111.3(3)    no
H2061 . C206 . H2062 . 107.3(3)    no
C206 . C207 . C208 . 108.5(2)    no
C206 . C207 . C210 . 110.2(3)    no
C208 . C207 . C210 . 110.1(2)    no
C206 . C207 . H2071 . 108.6(3)    no
C208 . C207 . H2071 . 112.9(3)    no
C210 . C207 . H2071 . 106.5(2)    no
C201 . C208 . C207 . 111.9(2)    no
C201 . C208 . H2081 . 112.3(2)    no
C207 . C208 . H2081 . 105.3(2)    no
C201 . C208 . H2082 . 105.5(2)    no
C207 . C208 . H2082 . 109.8(2)    no
H2081 . C208 . H2082 . 112.2(3)    no
C201 . C209 . C205 . 111.0(2)    no
C201 . C209 . H2091 . 110.8(2)    no
C205 . C209 . H2091 . 110.8(2)    no
C201 . C209 . H2092 . 112.6(2)    no
C205 . C209 . H2092 . 109.9(2)    no
H2091 . C209 . H2092 . 101.4(2)    no
C203 . C210 . C207 . 109.1(2)    no
C203 . C210 . H2101 . 112.1(3)    no
C207 . C210 . H2101 . 107.8(3)    no
C203 . C210 . H2102 . 114.5(3)    no
C207 . C210 . H2102 . 105.6(3)    no
H2101 . C210 . H2102 . 107.4(3)    no