# Supplementary Material (ESI) for Perkin Transactions
# This journal is © The Royal Society of Chemistry 2001

data_shelxl 

_database_code_CSD	166077


_journal_coden_Cambridge      188

_publ_requested_journal       'Perkin Transactions 2'

loop_
_publ_author_name
'Ashram, Muhammad'
'Georghiou, Paris E.'
'Mizyed, Shehadeh'
'O'Miller, David'


_publ_contact_author_name     	'Dr Paris E Georghiou'  
_publ_contact_author_address 
;
Dr Paris E Georghiou
Department of Chemistry
Memorial Univesity of Newfoundland
St John's
Newfoundland
CANADA
;

_publ_contact_author_email       'PARISG@MUN.CA'

_publ_section_title		
;
Supramolecular complexation of [60] fullerene with
hexahomotrioxacalix-[3]naphthalenes: a new class of naphthalene-based
calixarenes
;

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C108 H54 O6' 
_chemical_formula_weight          1447.51 

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_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 

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

_cell_length_a                    23.136(2) 
_cell_length_b                    23.136(2) 
_cell_length_c                    17.217(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      7980.9(16) 
_cell_formula_units_Z             6 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        'prism' 
_exptl_crystal_colour             'deep red' 
_exptl_crystal_size_max           0.64 
_exptl_crystal_size_mid           0.11 
_exptl_crystal_size_min           0.11 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.807 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4500 
_exptl_absorpt_coefficient_mu     0.111 
_exptl_absorpt_correction_type    'SADABS' 
_exptl_absorpt_correction_T_min   0.9326 
_exptl_absorpt_correction_T_max   0.9879 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       193(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'rotating anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             14183 
_diffrn_reflns_av_R_equivalents   0.0961 
_diffrn_reflns_av_sigmaI/netI     0.0853 
_diffrn_reflns_limit_h_min        -28 
_diffrn_reflns_limit_h_max        29 
_diffrn_reflns_limit_k_min        -29 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          1.56 
_diffrn_reflns_theta_max          26.49 
_reflns_number_total              3647 
_reflns_number_gt                 1744 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_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^)+(0.2000P)^2^+0.0000P] 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          3647 
_refine_ls_number_parameters      247 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.2501 
_refine_ls_R_factor_gt            0.1540 
_refine_ls_wR_factor_ref          0.4622 
_refine_ls_wR_factor_gt           0.4060 
_refine_ls_goodness_of_fit_ref    1.471 
_refine_ls_restrained_S_all       1.471 
_refine_ls_shift/su_max           0.002 
_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 0.0783(2) 0.0033(2) 0.0749(2) 0.0445(12) Uani 1 1 d . . . 
O2 O 0.0095(3) -0.1234(2) 0.1483(3) 0.0637(15) Uani 1 1 d . . . 
C1 C 0.1249(3) 0.0050(4) 0.1244(3) 0.0448(17) Uani 1 1 d . . . 
C2 C 0.1788(3) 0.0742(4) 0.1440(4) 0.060(2) Uani 1 1 d . . . 
C3 C 0.2261(3) 0.0796(4) 0.1943(4) 0.056(2) Uani 1 1 d . . . 
C4 C 0.2241(3) 0.0252(3) 0.2245(3) 0.0398(15) Uani 1 1 d . . . 
C5 C 0.2782(4) 0.0353(4) 0.2823(4) 0.063(2) Uani 1 1 d . . . 
C6 C 0.2805(3) -0.0169(4) 0.3128(3) 0.0442(16) Uani 1 1 d . . . 
C7 C 0.2292(4) -0.0809(4) 0.2863(4) 0.067(2) Uani 1 1 d . . . 
C8 C 0.1817(4) -0.0935(4) 0.2364(5) 0.064(2) Uani 1 1 d . . . 
C9 C 0.1793(3) -0.0401(3) 0.2075(4) 0.0472(17) Uani 1 1 d . . . 
C10 C 0.1256(4) -0.0486(4) 0.1487(4) 0.0529(18) Uani 1 1 d . . . 
C11 C 0.0739(5) -0.1126(4) 0.1219(4) 0.067(3) Uani 1 1 d . . . 
C12 C -0.0443(4) -0.1768(4) 0.1124(5) 0.066(2) Uani 1 1 d . . . 
C13 C 0.3311(3) -0.0132(3) 0.3710(4) 0.0438(16) Uani 1 1 d . . . 
C14 C 0.3949(5) 0.0542(5) 0.3671(6) 0.105(4) Uani 1 1 d . . . 
C15 C 0.3004(4) -0.0218(5) 0.4529(4) 0.071(2) Uani 1 1 d . . . 
C16 C 0.3463(7) -0.0681(7) 0.3592(6) 0.120(5) Uani 1 1 d . . . 
C17 C 0.0000 0.0000 0.7050(6) 0.060(4) Uani 1 3 d S . . 
C18 C -0.0617(5) -0.0017(6) 0.6868(4) 0.088(3) Uani 1 1 d . . . 
C19 C -0.0433(11) 0.0679(12) 0.6541(6) 0.175(10) Uani 1 1 d . . . 
C20 C -0.097(2) 0.054(2) 0.5914(18) 0.244(19) Uani 1 1 d . . . 
C21 C -0.1375(11) -0.0054(19) 0.5873(13) 0.167(11) Uani 1 1 d . . . 
C22 C -0.1544(8) -0.075(2) 0.5981(14) 0.232(15) Uani 1 1 d . . . 
C23 C -0.1117(5) -0.0726(10) 0.6537(5) 0.149(7) Uani 1 1 d . . . 
C24 C -0.073(3) 0.098(2) 0.5331(11) 0.252(19) Uani 1 1 d . . . 
C25 C -0.1060(17) 0.064(2) 0.4645(12) 0.215(16) Uani 1 1 d . . . 
C26 C -0.010(2) 0.1382(14) 0.5458(18) 0.243(19) Uani 1 1 d . . . 
H1 H 0.2615 0.1232 0.2084 0.064 Uiso 1 1 d . . . 
H2 H 0.3105 0.0795 0.2969 0.077 Uiso 1 1 d . . . 
H3 H 0.2297 -0.1181 0.3079 0.082 Uiso 1 1 d . . . 
H4 H 0.1504 -0.1379 0.2206 0.076 Uiso 1 1 d . . . 
H5 H 0.0812 -0.1468 0.1424 0.080 Uiso 1 1 d . . . 
H6 H 0.0746 -0.1140 0.0668 0.080 Uiso 1 1 d . . . 
H7 H -0.0653 -0.1606 0.0779 0.087 Uiso 1 1 d . . . 
H8 H -0.0264 -0.1991 0.0793 0.087 Uiso 1 1 d . . . 
H9 H 0.3337 -0.0116 0.4912 0.086 Uiso 1 1 d . . . 
H10 H 0.2829 0.0075 0.4588 0.086 Uiso 1 1 d . . . 
H11 H 0.2653 -0.0666 0.4594 0.086 Uiso 1 1 d . . . 
H12 H 0.4105 0.0689 0.4181 0.127 Uiso 1 1 d . . . 
H13 H 0.4278 0.0486 0.3393 0.127 Uiso 1 1 d . . . 
H14 H 0.3868 0.0849 0.3409 0.127 Uiso 1 1 d . . . 
H15 H 0.3496 -0.0848 0.4092 0.136 Uiso 1 1 d . . . 
H16 H 0.3111 -0.1034 0.3310 0.136 Uiso 1 1 d . . . 
H17 H 0.3870 -0.0521 0.3325 0.136 Uiso 1 1 d . . . 
H18 H 0.0483 -0.0303 0.0787 0.076 Uiso 1 1 d . . . 

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 0.041(2) 0.047(3) 0.050(3) -0.004(2) -0.015(2) 0.025(2) 
O2 0.088(4) 0.053(3) 0.051(3) -0.010(2) -0.017(3) 0.035(3) 
C1 0.055(4) 0.067(5) 0.030(3) 0.000(3) 0.001(3) 0.043(4) 
C2 0.024(3) 0.121(7) 0.036(4) -0.033(4) -0.008(3) 0.037(4) 
C3 0.048(4) 0.053(4) 0.064(5) -0.005(4) 0.015(4) 0.024(4) 
C4 0.048(4) 0.035(4) 0.032(3) -0.003(3) 0.013(3) 0.017(3) 
C5 0.054(4) 0.097(6) 0.051(4) 0.011(4) 0.021(4) 0.047(4) 
C6 0.045(4) 0.066(4) 0.032(3) 0.014(3) 0.008(3) 0.036(4) 
C7 0.036(4) 0.103(6) 0.049(4) -0.008(4) -0.014(3) 0.026(4) 
C8 0.059(5) 0.059(5) 0.064(5) -0.004(4) 0.000(4) 0.023(4) 
C9 0.053(4) 0.036(4) 0.057(4) 0.013(3) 0.029(3) 0.026(3) 
C10 0.062(5) 0.062(5) 0.038(4) -0.003(3) 0.002(3) 0.034(4) 
C11 0.101(6) 0.099(7) 0.046(4) 0.028(4) 0.034(4) 0.084(6) 
C12 0.042(4) 0.060(5) 0.101(6) -0.011(4) -0.008(4) 0.030(4) 
C13 0.048(4) 0.044(4) 0.037(3) -0.002(3) -0.007(3) 0.022(3) 
C14 0.062(6) 0.108(8) 0.077(6) 0.010(5) -0.024(5) -0.009(5) 
C15 0.067(5) 0.100(6) 0.037(4) 0.004(4) -0.011(3) 0.035(5) 
C16 0.184(12) 0.165(11) 0.093(7) -0.051(7) -0.071(8) 0.150(10) 
C17 0.078(6) 0.078(6) 0.025(6) 0.000 0.000 0.039(3) 
C18 0.099(7) 0.160(10) 0.030(4) 0.004(5) 0.028(4) 0.084(8) 
C19 0.34(2) 0.36(3) 0.040(6) -0.065(10) -0.041(10) 0.33(2) 
C20 0.40(5) 0.37(4) 0.19(2) 0.11(3) 0.16(3) 0.36(4) 
C21 0.119(14) 0.28(3) 0.169(17) 0.09(2) 0.113(15) 0.15(2) 
C22 0.054(9) 0.38(4) 0.137(19) 0.07(2) 0.062(11) 0.019(16) 
C23 0.031(5) 0.271(19) 0.037(5) 0.053(8) 0.018(4) -0.005(7) 
C24 0.50(5) 0.48(5) 0.096(12) 0.03(2) 0.03(2) 0.48(5) 
C25 0.35(4) 0.46(5) 0.080(12) -0.010(18) -0.021(15) 0.38(4) 
C26 0.38(4) 0.16(2) 0.33(4) -0.15(3) -0.16(4) 0.24(3) 

_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 1.360(7) . ? 
O1 H18 0.743(4) . ? 
O2 C12 1.386(9) . ? 
O2 C11 1.454(9) . ? 
C1 C10 1.317(10) . ? 
C1 C2 1.494(10) . ? 
C2 C3 1.353(10) . ? 
C2 C12 1.477(11) 2 ? 
C3 C4 1.339(9) . ? 
C3 H1 0.959(7) . ? 
C4 C9 1.370(9) . ? 
C4 C5 1.524(10) . ? 
C5 C6 1.342(10) . ? 
C5 H2 0.950(9) . ? 
C6 C7 1.434(10) . ? 
C6 C13 1.510(9) . ? 
C7 C8 1.307(10) . ? 
C7 H3 0.943(9) . ? 
C8 C9 1.360(10) . ? 
C8 H4 0.954(8) . ? 
C9 C10 1.536(10) . ? 
C10 C11 1.437(11) . ? 
C11 H5 0.955(7) . ? 
C11 H6 0.949(7) . ? 
C12 C2 1.477(11) 3 ? 
C12 H7 0.955(8) . ? 
C12 H8 0.988(8) . ? 
C13 C16 1.492(11) . ? 
C13 C14 1.522(11) . ? 
C13 C15 1.546(10) . ? 
C14 H12 0.945(9) . ? 
C14 H13 0.960(13) . ? 
C14 H14 0.938(12) . ? 
C15 H9 0.949(7) . ? 
C15 H10 0.953(9) . ? 
C15 H11 0.951(9) . ? 
C16 H15 0.963(11) . ? 
C16 H16 0.949(12) . ? 
C16 H17 0.940(15) . ? 
C17 C18 1.443(10) 2 ? 
C17 C18 1.443(10) . ? 
C17 C18 1.443(10) 3 ? 
C18 C19 1.55(2) . ? 
C18 C23 1.567(18) . ? 
C19 C20 1.56(4) . ? 
C19 C23 1.65(2) 3 ? 
C20 C21 1.22(4) . ? 
C20 C24 1.33(4) . ? 
C21 C22 1.47(3) . ? 
C22 C25 1.24(3) 12_556 ? 
C22 C23 1.36(2) . ? 
C23 C19 1.65(2) 2 ? 
C24 C26 1.30(5) . ? 
C24 C25 1.42(4) . ? 
C25 C22 1.24(3) 11_556 ? 
C25 C26 1.48(4) 12_556 ? 
C26 C25 1.48(4) 11_556 ? 

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 H18 106.7(5) . . ? 
C12 O2 C11 113.6(6) . . ? 
C10 C1 O1 123.7(7) . . ? 
C10 C1 C2 122.8(6) . . ? 
O1 C1 C2 113.3(6) . . ? 
C3 C2 C12 123.0(7) . 2 ? 
C3 C2 C1 116.5(7) . . ? 
C12 C2 C1 120.4(6) 2 . ? 
C4 C3 C2 121.0(7) . . ? 
C4 C3 H1 120.0(7) . . ? 
C2 C3 H1 119.1(8) . . ? 
C3 C4 C9 127.2(7) . . ? 
C3 C4 C5 118.0(6) . . ? 
C9 C4 C5 114.8(6) . . ? 
C6 C5 C4 121.2(7) . . ? 
C6 C5 H2 120.1(8) . . ? 
C4 C5 H2 118.7(7) . . ? 
C5 C6 C7 114.8(6) . . ? 
C5 C6 C13 126.0(7) . . ? 
C7 C6 C13 119.2(6) . . ? 
C8 C7 C6 127.5(8) . . ? 
C8 C7 H3 116.7(8) . . ? 
C6 C7 H3 115.8(6) . . ? 
C7 C8 C9 116.8(8) . . ? 
C7 C8 H4 121.9(9) . . ? 
C9 C8 H4 121.3(8) . . ? 
C8 C9 C4 124.9(7) . . ? 
C8 C9 C10 121.5(7) . . ? 
C4 C9 C10 113.6(6) . . ? 
C1 C10 C11 118.2(7) . . ? 
C1 C10 C9 118.5(7) . . ? 
C11 C10 C9 123.2(6) . . ? 
C10 C11 O2 109.3(6) . . ? 
C10 C11 H5 109.5(8) . . ? 
O2 C11 H5 109.5(7) . . ? 
C10 C11 H6 109.6(7) . . ? 
O2 C11 H6 109.9(7) . . ? 
H5 C11 H6 109.1(7) . . ? 
O2 C12 C2 106.1(6) . 3 ? 
O2 C12 H7 109.5(7) . . ? 
C2 C12 H7 65.3(5) 3 . ? 
O2 C12 H8 107.4(6) . . ? 
C2 C12 H8 146.3(7) 3 . ? 
H7 C12 H8 105.9(9) . . ? 
C16 C13 C6 111.6(6) . . ? 
C16 C13 C14 110.1(9) . . ? 
C6 C13 C14 110.8(6) . . ? 
C16 C13 C15 107.7(7) . . ? 
C6 C13 C15 107.8(5) . . ? 
C14 C13 C15 108.7(6) . . ? 
C13 C14 H12 109.1(8) . . ? 
C13 C14 H13 108.3(10) . . ? 
H12 C14 H13 109.0(10) . . ? 
C13 C14 H14 109.8(8) . . ? 
H12 C14 H14 111.0(13) . . ? 
H13 C14 H14 109.6(10) . . ? 
C13 C15 H9 109.8(7) . . ? 
C13 C15 H10 109.6(7) . . ? 
H9 C15 H10 109.3(8) . . ? 
C13 C15 H11 109.6(7) . . ? 
H9 C15 H11 109.5(8) . . ? 
H10 C15 H11 109.1(8) . . ? 
C13 C16 H15 108.7(9) . . ? 
C13 C16 H16 109.6(8) . . ? 
H15 C16 H16 108.5(14) . . ? 
C13 C16 H17 110.4(12) . . ? 
H15 C16 H17 109.3(10) . . ? 
H16 C16 H17 110.5(10) . . ? 
C18 C17 C18 115.4(4) 2 . ? 
C18 C17 C18 115.4(4) 2 3 ? 
C18 C17 C18 115.4(4) . 3 ? 
C17 C18 C19 107.2(9) . . ? 
C17 C18 C23 108.0(9) . . ? 
C19 C18 C23 129.1(9) . . ? 
C18 C19 C20 106(2) . . ? 
C18 C19 C23 105.8(9) . 3 ? 
C20 C19 C23 133.1(18) . 3 ? 
C21 C20 C24 128(4) . . ? 
C21 C20 C19 110(2) . . ? 
C24 C20 C19 112(4) . . ? 
C20 C21 C22 150(3) . . ? 
C25 C22 C23 129(4) 12_556 . ? 
C25 C22 C21 111(3) 12_556 . ? 
C23 C22 C21 105(2) . . ? 
C22 C23 C18 116(2) . . ? 
C22 C23 C19 127(2) . 2 ? 
C18 C23 C19 103.5(9) . 2 ? 
C26 C24 C20 109(3) . . ? 
C26 C24 C25 130(3) . . ? 
C20 C24 C25 107(4) . . ? 
C22 C25 C24 119(4) 11_556 . ? 
C22 C25 C26 100(3) 11_556 12_556 ? 
C24 C25 C26 127(3) . 12_556 ? 
C24 C26 C25 159(2) . 11_556 ? 

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 
C10 C1 C2 C3 -5.7(9) . . . . ? 
O1 C1 C2 C3 178.7(5) . . . . ? 
C10 C1 C2 C12 177.5(7) . . . 2 ? 
O1 C1 C2 C12 1.8(8) . . . 2 ? 
C12 C2 C3 C4 176.6(6) 2 . . . ? 
C1 C2 C3 C4 -0.1(9) . . . . ? 
C2 C3 C4 C9 3.7(10) . . . . ? 
C2 C3 C4 C5 -178.5(5) . . . . ? 
C3 C4 C5 C6 -177.7(6) . . . . ? 
C9 C4 C5 C6 0.3(8) . . . . ? 
C4 C5 C6 C7 0.5(9) . . . . ? 
C4 C5 C6 C13 -179.3(6) . . . . ? 
C5 C6 C7 C8 0.3(11) . . . . ? 
C13 C6 C7 C8 -179.9(7) . . . . ? 
C6 C7 C8 C9 -1.8(12) . . . . ? 
C7 C8 C9 C4 2.7(11) . . . . ? 
C7 C8 C9 C10 -179.9(7) . . . . ? 
C3 C4 C9 C8 175.9(7) . . . . ? 
C5 C4 C9 C8 -2.0(9) . . . . ? 
C3 C4 C9 C10 -1.8(9) . . . . ? 
C5 C4 C9 C10 -179.6(5) . . . . ? 
O1 C1 C10 C11 -0.5(10) . . . . ? 
C2 C1 C10 C11 -175.6(5) . . . . ? 
O1 C1 C10 C9 -177.3(5) . . . . ? 
C2 C1 C10 C9 7.6(9) . . . . ? 
C8 C9 C10 C1 178.4(6) . . . . ? 
C4 C9 C10 C1 -3.9(9) . . . . ? 
C8 C9 C10 C11 1.7(10) . . . . ? 
C4 C9 C10 C11 179.4(6) . . . . ? 
C1 C10 C11 O2 -62.1(8) . . . . ? 
C9 C10 C11 O2 114.5(7) . . . . ? 
C12 O2 C11 C10 167.3(6) . . . . ? 
C11 O2 C12 C2 -178.2(5) . . . 3 ? 
C5 C6 C13 C16 -146.6(9) . . . . ? 
C7 C6 C13 C16 33.7(10) . . . . ? 
C5 C6 C13 C14 -23.6(10) . . . . ? 
C7 C6 C13 C14 156.7(7) . . . . ? 
C5 C6 C13 C15 95.3(8) . . . . ? 
C7 C6 C13 C15 -84.4(8) . . . . ? 
C18 C17 C18 C19 -140.7(6) 2 . . . ? 
C18 C17 C18 C19 -1.9(11) 3 . . . ? 
C18 C17 C18 C23 2.0(11) 2 . . . ? 
C18 C17 C18 C23 140.8(6) 3 . . . ? 
C17 C18 C19 C20 145.7(10) . . . . ? 
C23 C18 C19 C20 13.7(14) . . . . ? 
C17 C18 C19 C23 1.0(9) . . . 3 ? 
C23 C18 C19 C23 -131.0(10) . . . 3 ? 
C18 C19 C20 C21 0(2) . . . . ? 
C23 C19 C20 C21 131(2) 3 . . . ? 
C18 C19 C20 C24 -147.1(16) . . . . ? 
C23 C19 C20 C24 -17(3) 3 . . . ? 
C24 C20 C21 C22 116(5) . . . . ? 
C19 C20 C21 C22 -25(5) . . . . ? 
C20 C21 C22 C25 -118(5) . . . 12_556 ? 
C20 C21 C22 C23 25(5) . . . . ? 
C25 C22 C23 C18 134(3) 12_556 . . . ? 
C21 C22 C23 C18 0.1(18) . . . . ? 
C25 C22 C23 C19 -1(3) 12_556 . . 2 ? 
C21 C22 C23 C19 -135(2) . . . 2 ? 
C17 C18 C23 C22 -146.0(13) . . . . ? 
C19 C18 C23 C22 -14.3(16) . . . . ? 
C17 C18 C23 C19 -1.1(9) . . . 2 ? 
C19 C18 C23 C19 130.6(10) . . . 2 ? 
C21 C20 C24 C26 -139(3) . . . . ? 
C19 C20 C24 C26 1(2) . . . . ? 
C21 C20 C24 C25 5(3) . . . . ? 
C19 C20 C24 C25 145.9(19) . . . . ? 
C26 C24 C25 C22 -13(4) . . . 11_556 ? 
C20 C24 C25 C22 -147(2) . . . 11_556 ? 
C26 C24 C25 C26 120(4) . . . 12_556 ? 
C20 C24 C25 C26 -14(3) . . . 12_556 ? 
C20 C24 C26 C25 110(8) . . . 11_556 ? 
C25 C24 C26 C25 -23(10) . . . 11_556 ? 

_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              26.49 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    1.249 
_refine_diff_density_min   -0.395 
_refine_diff_density_rms    0.114