# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001

data_global

_journal_coden_Cambridge      440

loop_
_publ_author_name
'Balaban, A.'
'Banciu, Mircea D.'
'Castellano, Eduardo E.'
'Ellena, Javier'
'Haiduc, I.'

_publ_requested_journal       'New Journal of Chemistry'

_publ_contact_author_name     	'Dr Mircea D Banciu'  
_publ_contact_author_address 
;
Departamentul de Chimie Organica
Universitatea "Politehnica" Bucuresti
Splaiul Independentei 313
Bucharest
76206
ROMANIA
;

_publ_section_title		
;
Serendipitous, one-pot formation of bicyclic
2,3,7-triphenylcyclopental[c]pyran from 1,2-diphenylethanedione ("benzil")
and cyclopentadiene
;

data_global
_database_code_CSD                  160799

_journal_coden_Cambridge      440

loop_
_publ_author_name
'Balaban, A.'
'Banciu, Mircea D.'
'Castellano, Eduardo E.'
'Ellena, Javier'
'Haiduc, I.'

_publ_requested_journal       'New Journal of Chemistry'

_publ_contact_author_name     	'Dr Mircea D Banciu'  
_publ_contact_author_address 
;
Departamentul de Chimie Organica
Universitatea "Politehnica" Bucuresti
Splaiul Independentei 313
Bucharest
76206
ROMANIA
;

_publ_section_title		
;
Serendipitous, one-pot formation of bicyclic
2,3,7-triphenylcyclopental[c]pyran from 1,2-diphenylethanedione ("benzil")
and cyclopentadiene
;

_ccdc_compound_id                  '6'
_ccdc_biological_activity          ?
_ccdc_polymorph                    ?
_ccdc_chemdiag_type                ?
_ccdc_chemdiag_records
;
?
;

_chemical_name_systematic
;
2,3,7-Triphenylcyclopenta[c]pyran
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C26 H18 O'
_chemical_formula_weight          346.40

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_space_group_name_H-M       'P-1'
_symmetry_cell_setting               'Triclinic'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                     8.2130(4)
_cell_length_b                     9.9120(4)
_cell_length_c                    11.5310(5)
_cell_angle_alpha                 98.303(2)
_cell_angle_beta                  94.060(3)
_cell_angle_gamma                 96.414(2)
_cell_volume                      919.44(7)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     13322
_cell_measurement_theta_min        0.998
_cell_measurement_theta_max        27.485

_exptl_crystal_description        Prism
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.250
_exptl_crystal_size_mid           0.115
_exptl_crystal_size_min           0.087
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.251
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              364
_exptl_absorpt_coefficient_mu     0.075
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_measurement_device_type  'KappaCCD'
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f scans and \w scans winth \k offsets'
_diffrn_detector_area_resol_mean    9
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_probe           x-ray
_diffrn_radiation_wavelength      0.71070
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   'horizonally mounted graphite crystal'
_diffrn_standards_decay_%         negligible
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_computing_data_collection        'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction  'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_diffrn_reflns_number             6152
_diffrn_reflns_av_R_equivalents   0.0175
_diffrn_reflns_av_sigmaI/netI     0.0306
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          1.79
_diffrn_reflns_theta_max          25.00
_reflns_number_total              3243
_reflns_number_gt                 2504
_reflns_threshold_expression      >2sigma(I)


_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^)+(0.0955P)^2^+0.0367P] 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     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          3243
_refine_ls_number_parameters      244
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0671
_refine_ls_R_factor_gt            0.0471
_refine_ls_wR_factor_ref          0.1548
_refine_ls_wR_factor_gt           0.1250
_refine_ls_goodness_of_fit_ref    1.113
_refine_ls_restrained_S_all       1.113
_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 0.86041(14) 0.27159(11) -0.07083(9) 0.0504(3) Uani 1 1 d . . .
C1 C 0.9427(2) 0.20269(16) -0.15393(14) 0.0470(4) Uani 1 1 d . . .
C2 C 1.0843(2) 0.15332(17) -0.12135(15) 0.0500(4) Uani 1 1 d . . .
C3 C 1.1961(2) 0.07687(19) -0.18449(17) 0.0615(5) Uani 1 1 d . . .
H3 H 1.1860 0.0440 -0.2647 0.074 Uiso 1 1 calc R . .
C4 C 1.3202(3) 0.0613(2) -0.10482(19) 0.0696(6) Uani 1 1 d . . .
H4 H 1.4097 0.0150 -0.1230 0.083 Uiso 1 1 calc R . .
C5 C 1.2948(2) 0.1252(2) 0.00984(17) 0.0639(5) Uani 1 1 d . . .
H5 H 1.3644 0.1289 0.0777 0.077 Uiso 1 1 calc R . .
C6 C 1.1490(2) 0.18069(17) 0.00247(15) 0.0506(4) Uani 1 1 d . . .
C7 C 1.0584(2) 0.25405(16) 0.08688(14) 0.0471(4) Uani 1 1 d . . .
C8 C 0.9147(2) 0.29464(17) 0.04731(14) 0.0470(4) Uani 1 1 d . . .
C11 C 0.8539(2) 0.18849(16) -0.27122(14) 0.0479(4) Uani 1 1 d . . .
C12 C 0.9361(2) 0.1833(2) -0.37281(15) 0.0602(5) Uani 1 1 d . . .
H12 H 1.0504 0.1916 -0.3672 0.072 Uiso 1 1 calc R . .
C13 C 0.8490(3) 0.1660(2) -0.48229(16) 0.0678(5) Uani 1 1 d . . .
H13 H 0.9051 0.1629 -0.5497 0.081 Uiso 1 1 calc R . .
C14 C 0.6807(3) 0.15343(19) -0.49187(17) 0.0652(5) Uani 1 1 d . . .
H14 H 0.6226 0.1402 -0.5657 0.078 Uiso 1 1 calc R . .
C15 C 0.5976(3) 0.1604(2) -0.39191(17) 0.0637(5) Uani 1 1 d . . .
H15 H 0.4833 0.1530 -0.3984 0.076 Uiso 1 1 calc R . .
C16 C 0.6830(2) 0.17838(18) -0.28196(16) 0.0550(4) Uani 1 1 d . . .
H16 H 0.6260 0.1837 -0.2149 0.066 Uiso 1 1 calc R . .
C21 C 0.7956(2) 0.36743(16) 0.11420(14) 0.0464(4) Uani 1 1 d . . .
C22 C 0.7356(2) 0.48023(18) 0.07513(16) 0.0576(5) Uani 1 1 d . . .
H22 H 0.7713 0.5093 0.0070 0.069 Uiso 1 1 calc R . .
C23 C 0.6239(3) 0.5495(2) 0.13601(18) 0.0649(5) Uani 1 1 d . . .
H23 H 0.5860 0.6258 0.1097 0.078 Uiso 1 1 calc R . .
C24 C 0.5686(2) 0.5057(2) 0.23564(17) 0.0652(5) Uani 1 1 d . . .
H24 H 0.4927 0.5521 0.2766 0.078 Uiso 1 1 calc R . .
C25 C 0.6252(3) 0.3934(2) 0.27493(17) 0.0658(5) Uani 1 1 d . . .
H25 H 0.5871 0.3638 0.3422 0.079 Uiso 1 1 calc R . .
C26 C 0.7382(2) 0.32458(18) 0.21490(15) 0.0567(5) Uani 1 1 d . . .
H26 H 0.7762 0.2489 0.2421 0.068 Uiso 1 1 calc R . .
C31 C 1.1222(2) 0.28594(16) 0.21312(14) 0.0475(4) Uani 1 1 d . . .
C32 C 1.1347(2) 0.41748(18) 0.27574(16) 0.0573(5) Uani 1 1 d . . .
H32 H 1.1021 0.4886 0.2386 0.069 Uiso 1 1 calc R . .
C33 C 1.1953(3) 0.4441(2) 0.39268(18) 0.0685(6) Uani 1 1 d . . .
H33 H 1.2014 0.5326 0.4341 0.082 Uiso 1 1 calc R . .
C34 C 1.2466(3) 0.3404(2) 0.44818(18) 0.0694(6) Uani 1 1 d . . .
H34 H 1.2879 0.3587 0.5268 0.083 Uiso 1 1 calc R . .
C35 C 1.2364(3) 0.2096(2) 0.38693(17) 0.0650(5) Uani 1 1 d . . .
H35 H 1.2715 0.1394 0.4241 0.078 Uiso 1 1 calc R . .
C36 C 1.1746(2) 0.18246(18) 0.27093(15) 0.0546(4) Uani 1 1 d . . .
H36 H 1.1676 0.0935 0.2304 0.065 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 0.0506(7) 0.0590(7) 0.0435(6) 0.0058(5) 0.0014(5) 0.0188(5)
C1 0.0493(10) 0.0442(8) 0.0473(9) 0.0027(7) 0.0059(7) 0.0101(7)
C2 0.0477(10) 0.0486(9) 0.0530(10) 0.0022(7) 0.0014(7) 0.0118(7)
C3 0.0580(11) 0.0628(11) 0.0625(11) -0.0040(9) 0.0055(9) 0.0201(9)
C4 0.0575(12) 0.0716(12) 0.0819(14) 0.0023(10) 0.0057(10) 0.0305(10)
C5 0.0559(12) 0.0697(12) 0.0673(12) 0.0056(10) -0.0041(9) 0.0256(9)
C6 0.0475(10) 0.0495(9) 0.0552(10) 0.0058(7) -0.0001(8) 0.0127(7)
C7 0.0468(9) 0.0447(8) 0.0501(9) 0.0082(7) -0.0015(7) 0.0095(7)
C8 0.0509(10) 0.0475(8) 0.0429(9) 0.0061(7) 0.0004(7) 0.0111(7)
C11 0.0527(10) 0.0442(8) 0.0469(9) 0.0038(7) 0.0021(7) 0.0111(7)
C12 0.0571(11) 0.0697(11) 0.0544(11) 0.0076(9) 0.0071(9) 0.0114(9)
C13 0.0807(15) 0.0756(13) 0.0478(11) 0.0088(9) 0.0069(10) 0.0126(11)
C14 0.0809(15) 0.0610(11) 0.0509(11) 0.0069(8) -0.0095(10) 0.0089(10)
C15 0.0567(12) 0.0671(12) 0.0653(12) 0.0088(9) -0.0096(9) 0.0097(9)
C16 0.0529(11) 0.0600(10) 0.0533(10) 0.0084(8) 0.0029(8) 0.0130(8)
C21 0.0448(9) 0.0481(9) 0.0458(9) 0.0043(7) 0.0005(7) 0.0095(7)
C22 0.0616(12) 0.0597(10) 0.0564(10) 0.0138(8) 0.0083(9) 0.0202(9)
C23 0.0670(13) 0.0618(11) 0.0704(12) 0.0102(9) 0.0064(10) 0.0278(9)
C24 0.0556(12) 0.0718(12) 0.0671(12) -0.0041(10) 0.0101(9) 0.0188(9)
C25 0.0689(13) 0.0726(12) 0.0586(11) 0.0097(9) 0.0186(10) 0.0134(10)
C26 0.0623(12) 0.0567(10) 0.0551(10) 0.0130(8) 0.0097(9) 0.0156(8)
C31 0.0428(9) 0.0486(9) 0.0509(9) 0.0081(7) -0.0001(7) 0.0078(7)
C32 0.0613(12) 0.0499(9) 0.0593(11) 0.0066(8) -0.0017(9) 0.0079(8)
C33 0.0727(14) 0.0601(11) 0.0651(12) -0.0056(9) -0.0039(10) 0.0013(9)
C34 0.0665(13) 0.0834(14) 0.0530(11) 0.0068(10) -0.0099(9) 0.0004(10)
C35 0.0629(12) 0.0715(12) 0.0613(11) 0.0202(10) -0.0085(9) 0.0076(9)
C36 0.0549(11) 0.0508(9) 0.0572(10) 0.0102(8) -0.0053(8) 0.0071(8)

_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 C1 1.3591(19) . ?
O1 C8 1.3813(18) . ?
C1 C2 1.361(2) . ?
C1 C11 1.471(2) . ?
C2 C3 1.428(2) . ?
C2 C6 1.464(2) . ?
C3 C4 1.360(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.421(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.431(2) . ?
C7 C8 1.359(2) . ?
C7 C31 1.488(2) . ?
C8 C21 1.475(2) . ?
C11 C12 1.390(2) . ?
C11 C16 1.392(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C26 1.388(2) . ?
C21 C22 1.391(2) . ?
C22 C23 1.378(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.385(2) . ?
C31 C36 1.392(2) . ?
C32 C33 1.381(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(2) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
C1 O1 C8 122.62(12) . . ?
O1 C1 C2 119.69(15) . . ?
O1 C1 C11 111.01(13) . . ?
C2 C1 C11 129.24(15) . . ?
C1 C2 C3 133.57(16) . . ?
C1 C2 C6 119.13(15) . . ?
C3 C2 C6 107.29(15) . . ?
C4 C3 C2 106.85(17) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C3 C4 C5 111.00(17) . . ?
C3 C4 H4 124.5 . . ?
C5 C4 H4 124.5 . . ?
C6 C5 C4 107.78(17) . . ?
C6 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
C5 C6 C7 133.75(16) . . ?
C5 C6 C2 107.06(15) . . ?
C7 C6 C2 119.20(14) . . ?
C8 C7 C6 117.71(15) . . ?
C8 C7 C31 121.69(15) . . ?
C6 C7 C31 120.60(14) . . ?
C7 C8 O1 121.54(15) . . ?
C7 C8 C21 129.22(15) . . ?
O1 C8 C21 109.23(13) . . ?
C12 C11 C16 118.60(16) . . ?
C12 C11 C1 121.76(16) . . ?
C16 C11 C1 119.64(15) . . ?
C13 C12 C11 120.46(19) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.39(19) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.83(18) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.42(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.28(17) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C26 C21 C22 118.46(16) . . ?
C26 C21 C8 121.66(14) . . ?
C22 C21 C8 119.87(15) . . ?
C23 C22 C21 120.87(17) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.85(17) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.12(18) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.22(18) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.47(16) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C31 C36 118.10(15) . . ?
C32 C31 C7 122.00(14) . . ?
C36 C31 C7 119.89(15) . . ?
C33 C32 C31 120.70(17) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.29(18) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.69(18) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.16(18) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 121.05(17) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?

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
C8 O1 C1 C2 0.1(2) . . . . ?
C8 O1 C1 C11 177.73(13) . . . . ?
O1 C1 C2 C3 178.88(18) . . . . ?
C11 C1 C2 C3 1.8(3) . . . . ?
O1 C1 C2 C6 -2.6(2) . . . . ?
C11 C1 C2 C6 -179.69(16) . . . . ?
C1 C2 C3 C4 177.8(2) . . . . ?
C6 C2 C3 C4 -0.9(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 C7 178.74(19) . . . . ?
C4 C5 C6 C2 -1.5(2) . . . . ?
C1 C2 C6 C5 -177.38(17) . . . . ?
C3 C2 C6 C5 1.5(2) . . . . ?
C1 C2 C6 C7 2.4(2) . . . . ?
C3 C2 C6 C7 -178.71(15) . . . . ?
C5 C6 C7 C8 179.98(19) . . . . ?
C2 C6 C7 C8 0.3(2) . . . . ?
C5 C6 C7 C31 0.9(3) . . . . ?
C2 C6 C7 C31 -178.84(14) . . . . ?
C6 C7 C8 O1 -2.8(2) . . . . ?
C31 C7 C8 O1 176.34(14) . . . . ?
C6 C7 C8 C21 178.15(15) . . . . ?
C31 C7 C8 C21 -2.8(3) . . . . ?
C1 O1 C8 C7 2.7(2) . . . . ?
C1 O1 C8 C21 -178.03(13) . . . . ?
O1 C1 C11 C12 149.45(16) . . . . ?
C2 C1 C11 C12 -33.2(3) . . . . ?
O1 C1 C11 C16 -31.3(2) . . . . ?
C2 C1 C11 C16 146.05(18) . . . . ?
C16 C11 C12 C13 -1.1(3) . . . . ?
C1 C11 C12 C13 178.16(16) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C12 C11 C16 C15 1.5(3) . . . . ?
C1 C11 C16 C15 -177.85(15) . . . . ?
C7 C8 C21 C26 -48.9(3) . . . . ?
O1 C8 C21 C26 131.96(16) . . . . ?
C7 C8 C21 C22 132.6(2) . . . . ?
O1 C8 C21 C22 -46.6(2) . . . . ?
C26 C21 C22 C23 1.2(3) . . . . ?
C8 C21 C22 C23 179.80(17) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C21 -0.2(3) . . . . ?
C22 C21 C26 C25 -0.5(3) . . . . ?
C8 C21 C26 C25 -179.13(17) . . . . ?
C8 C7 C31 C32 -50.1(2) . . . . ?
C6 C7 C31 C32 129.02(18) . . . . ?
C8 C7 C31 C36 131.29(18) . . . . ?
C6 C7 C31 C36 -49.6(2) . . . . ?
C36 C31 C32 C33 -1.0(3) . . . . ?
C7 C31 C32 C33 -179.64(17) . . . . ?
C31 C32 C33 C34 1.1(3) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C34 C35 C36 C31 0.4(3) . . . . ?
C32 C31 C36 C35 0.2(3) . . . . ?
C7 C31 C36 C35 178.94(17) . . . . ?

_diffrn_measured_fraction_theta_max    0.999
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.999
_refine_diff_density_max    0.253
_refine_diff_density_min   -0.357
_refine_diff_density_rms    0.107