data_global

_journal_coden_Cambridge      188

_publ_requested_journal       'Perkin Transactions 2'

loop_
_publ_author_name
'Abdul-Sada, A. K.'
'Al-Matar, Hamad'
'Avent, Anthony G.'
'Fowler, Patrick W.'
'Rogers, Kevin M.'
'Taylor, Roger'

_publ_contact_author_name     	'Dr Roger Taylor'  
_publ_contact_author_address 
;
The Chemistry Laboratory
University of Sussex
CPES School
Brighton
Sussex
BN1 9QJ
UNITED KINGDOM
;

_publ_contact_author_email       'R.TAYLOR@SUSSEX.AC.UK'

_publ_section_title		
;
Isolation and characterisation of symmetrical C60Me6, C60Me5C1 and
C60Me5OOH, together with unsymmetrical C60Me5O3H, C60Me5OOH, C60Me4PhO2OH,
and C60Me12; fragmetnaion of methylfullerenols to C58
;


data_feb2500
_database_code_CSD                  166355



_audit_creation_date            2000-02-21T17:52:45-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.1beta5
_audit_conform_dict_location    ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic
_publ_requested_category        FO

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic
;
?
;
_chemical_name_common                   '[C60Me4Ph(OH)(O)2]'
_chemical_formula_moiety                'C70 H18 O3'
_chemical_formula_structural            'C70 H18 O3'
_chemical_formula_sum                   'C70 H18 O3'
_chemical_formula_weight                906.84
_chemical_compound_source               'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          P2(1)/n
_symmetry_space_group_name_Hall         '-P 2yn'
_symmetry_Int_Tables_number             14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                          10.0491(2)
_cell_length_b                          31.5976(8)
_cell_length_c                          11.6546(3)
_cell_angle_alpha                       90
_cell_angle_beta                        93.1970(10)
_cell_angle_gamma                       90
_cell_volume                            3694.90(15)
_cell_formula_units_Z                   4
_cell_measurement_temperature           173(2)
_cell_measurement_reflns_used           19286
_cell_measurement_theta_min             4.529
_cell_measurement_theta_max             21.967
_cell_measurement_wavelength            0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description              plate
_exptl_crystal_colour                   red
_exptl_crystal_size_max                 0.25
_exptl_crystal_size_mid                 0.2
_exptl_crystal_size_min                 0.05
_exptl_crystal_density_diffrn           1.63
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1848
_exptl_special_details
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION  NOT APPLIED                       #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           0.099
_exptl_absorpt_correction_T_min         0.9757
_exptl_absorpt_correction_T_max         0.9951

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature             173(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_measurement_device              KappaCCD
_diffrn_measurement_method              CCD
_diffrn_reflns_number                   20970
_diffrn_reflns_av_R_equivalents         0.0699
_diffrn_reflns_av_sigmaI/netI           0.0466
_diffrn_reflns_limit_h_min              -10
_diffrn_reflns_limit_h_max              10
_diffrn_reflns_limit_k_min              -33
_diffrn_reflns_limit_k_max              33
_diffrn_reflns_limit_l_min              -12
_diffrn_reflns_limit_l_max              12
_diffrn_reflns_theta_min                4.56
_diffrn_reflns_theta_max                21.97
_diffrn_reflns_theta_full               21.97
_diffrn_measured_fraction_theta_full
0.988
_diffrn_measured_fraction_theta_max
0.988
_reflns_number_total                    4462
_reflns_number_gt                       3691
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details
;
The O atoms are disordered 0.69:0.31 over two arrangements (O1 at C1 or C3).
The H atom on O1 was located on a difference map and the position refined.
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^)+(0.0395P)^2^+2.5691P] 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_number_reflns                4462
_refine_ls_number_parameters            670
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.0586
_refine_ls_R_factor_gt                  0.045
_refine_ls_wR_factor_ref                0.1058
_refine_ls_wR_factor_gt                 0.0993
_refine_ls_goodness_of_fit_ref          1.088
_refine_ls_restrained_S_all             1.088
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.176
_refine_diff_density_min                -0.157
_refine_diff_density_rms                0.039

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.5156(3) 0.13572(9) 0.9677(2) 0.0309(7) Uani 1 1 d . . .
C2 C 0.6208(3) 0.10318(8) 0.9322(2) 0.0251(6) Uani 1 1 d . A .
C3 C 0.5522(3) 0.06536(8) 0.8771(3) 0.0303(7) Uani 1 1 d . . .
C4 C 0.4040(3) 0.07686(8) 0.8587(2) 0.0273(7) Uani 1 1 d . A .
C5 C 0.3834(3) 0.11951(8) 0.9080(2) 0.0259(7) Uani 1 1 d . A .
C6 C 0.2717(3) 0.14872(8) 0.8629(2) 0.0279(7) Uani 1 1 d . . .
C7 C 0.3298(3) 0.19170(8) 0.8325(2) 0.0255(7) Uani 1 1 d . A .
C8 C 0.4507(3) 0.20645(8) 0.8722(2) 0.0256(7) Uani 1 1 d . . .
C9 C 0.5487(3) 0.18363(8) 0.9559(2) 0.0249(6) Uani 1 1 d . A .
C10 C 0.6774(3) 0.19080(8) 0.8944(2) 0.0264(7) Uani 1 1 d . . .
C11 C 0.7725(3) 0.16136(8) 0.8756(2) 0.0262(7) Uani 1 1 d . A .
C12 C 0.7658(3) 0.11480(8) 0.9111(2) 0.0274(7) Uani 1 1 d . . .
C13 C 0.8068(3) 0.09378(8) 0.7995(2) 0.0278(7) Uani 1 1 d . A .
C14 C 0.7430(3) 0.06031(8) 0.7462(2) 0.0291(7) Uani 1 1 d . . .
C15 C 0.6197(3) 0.03797(8) 0.7889(2) 0.0292(7) Uani 1 1 d . A .
C16 C 0.5341(3) 0.03576(8) 0.6768(3) 0.0295(7) Uani 1 1 d . . .
C17 C 0.4016(3) 0.04463(8) 0.6638(3) 0.0304(7) Uani 1 1 d . A .
C18 C 0.3153(3) 0.05903(8) 0.7602(2) 0.0286(7) Uani 1 1 d . . .
C19 C 0.2377(2) 0.09505(8) 0.6979(2) 0.0284(7) Uani 1 1 d . A .
C20 C 0.2183(3) 0.13442(9) 0.7428(2) 0.0276(7) Uani 1 1 d . A .
C21 C 0.2067(2) 0.17041(8) 0.6674(2) 0.0275(7) Uani 1 1 d . . .
C22 C 0.2741(3) 0.20572(8) 0.7224(2) 0.0279(7) Uani 1 1 d . A .
C23 C 0.3391(3) 0.23554(8) 0.6579(3) 0.0307(7) Uani 1 1 d . . .
C24 C 0.4663(3) 0.25149(8) 0.7004(3) 0.0292(7) Uani 1 1 d . A .
C25 C 0.5209(3) 0.23625(8) 0.8047(2) 0.0268(7) Uani 1 1 d . A .
C26 C 0.6610(3) 0.22651(8) 0.8179(2) 0.0283(7) Uani 1 1 d . A .
C27 C 0.7425(3) 0.23232(8) 0.7262(3) 0.0301(7) Uani 1 1 d . . .
C28 C 0.8418(3) 0.20070(9) 0.7057(3) 0.0313(7) Uani 1 1 d . A .
C29 C 0.8531(3) 0.16579(9) 0.7780(2) 0.0287(7) Uani 1 1 d . . .
C30 C 0.8734(3) 0.12430(9) 0.7306(3) 0.0298(7) Uani 1 1 d . A .
C31 C 0.8811(3) 0.11946(9) 0.6125(3) 0.0326(7) Uani 1 1 d . . .
C32 C 0.8149(3) 0.08388(9) 0.5570(3) 0.0340(7) Uani 1 1 d . A .
C33 C 0.7451(3) 0.05591(9) 0.6233(2) 0.0313(7) Uani 1 1 d . A .
C34 C 0.6162(3) 0.04063(8) 0.5807(3) 0.0309(7) Uani 1 1 d . A .
C35 C 0.5624(3) 0.05292(9) 0.4736(3) 0.0334(7) Uani 1 1 d . . .
C36 C 0.4231(3) 0.06254(9) 0.4597(3) 0.0327(7) Uani 1 1 d . A .
C37 C 0.3456(3) 0.05906(8) 0.5543(3) 0.0304(7) Uani 1 1 d . . .
C38 C 0.2449(3) 0.09040(8) 0.5759(3) 0.0301(7) Uani 1 1 d . A .
C39 C 0.2270(3) 0.12461(9) 0.5005(3) 0.0321(7) Uani 1 1 d . . .
C40 C 0.2078(3) 0.16594(9) 0.5482(2) 0.0297(7) Uani 1 1 d . A .
C41 C 0.2780(3) 0.19623(9) 0.4811(2) 0.0324(7) Uani 1 1 d . . .
C42 C 0.3426(3) 0.23044(8) 0.5351(2) 0.0313(7) Uani 1 1 d . A .
C43 C 0.4731(3) 0.24339(9) 0.5013(3) 0.0350(7) Uani 1 1 d . . .
C44 C 0.5505(3) 0.25633(8) 0.6040(3) 0.0329(7) Uani 1 1 d . A .
C45 C 0.6850(3) 0.24698(8) 0.6169(3) 0.0328(7) Uani 1 1 d . A .
C46 C 0.7491(3) 0.22414(9) 0.5276(3) 0.0362(8) Uani 1 1 d . . .
C47 C 0.8470(3) 0.19571(9) 0.5824(3) 0.0336(7) Uani 1 1 d . A .
C48 C 0.8657(3) 0.15569(10) 0.5371(3) 0.0344(7) Uani 1 1 d . A .
C49 C 0.7892(3) 0.14263(10) 0.4338(3) 0.0371(8) Uani 1 1 d . . .
C50 C 0.7581(3) 0.09792(10) 0.4461(3) 0.0363(8) Uani 1 1 d . A .
C51 C 0.6344(3) 0.08267(9) 0.4052(2) 0.0367(8) Uani 1 1 d . A .
C52 C 0.5368(3) 0.11103(10) 0.3500(2) 0.0367(8) Uani 1 1 d . . .
C53 C 0.4064(3) 0.09861(9) 0.3833(2) 0.0353(7) Uani 1 1 d . A .
C54 C 0.3105(3) 0.12903(9) 0.4036(2) 0.0339(7) Uani 1 1 d . A .
C55 C 0.3418(3) 0.17346(9) 0.3911(2) 0.0343(7) Uani 1 1 d . A .
C56 C 0.4680(3) 0.18578(10) 0.3595(2) 0.0375(8) Uani 1 1 d . . .
C57 C 0.5349(3) 0.22144(9) 0.4149(2) 0.0360(8) Uani 1 1 d . A .
C58 C 0.6758(3) 0.21154(9) 0.4282(3) 0.0374(8) Uani 1 1 d . A .
C59 C 0.6959(3) 0.16975(10) 0.3810(3) 0.0381(8) Uani 1 1 d . A .
C60 C 0.5673(3) 0.15388(10) 0.3384(2) 0.0385(8) Uani 1 1 d . A .
C61 C 0.5517(3) 0.20647(9) 1.0730(2) 0.0317(7) Uani 1 1 d . . .
H61A H 0.4627 0.2058 1.1032 0.048 Uiso 1 1 calc R A .
H61B H 0.5793 0.2359 1.0632 0.048 Uiso 1 1 calc R . .
H61C H 0.6152 0.1922 1.127 0.048 Uiso 1 1 calc R . .
C62 C 0.1643(3) 0.15251(9) 0.9515(3) 0.0358(7) Uani 1 1 d . A .
H62A H 0.0908 0.1701 0.9199 0.054 Uiso 1 1 calc R . .
H62B H 0.2032 0.1655 1.022 0.054 Uiso 1 1 calc R . .
H62C H 0.1306 0.1243 0.9692 0.054 Uiso 1 1 calc R . .
C63 C 0.2246(3) 0.02342(9) 0.8018(3) 0.0422(8) Uani 1 1 d . A .
H63A H 0.2796 -0.0003 0.8308 0.063 Uiso 1 1 calc R . .
H63B H 0.1651 0.0138 0.7376 0.063 Uiso 1 1 calc R . .
H63C H 0.1714 0.0342 0.8635 0.063 Uiso 1 1 calc R . .
C64 C 0.6497(3) -0.00687(9) 0.8354(3) 0.0423(8) Uani 1 1 d . . .
H64A H 0.7155 -0.0052 0.9005 0.063 Uiso 1 1 calc R A .
H64B H 0.6851 -0.0243 0.7745 0.063 Uiso 1 1 calc R . .
H64C H 0.5675 -0.0197 0.8607 0.063 Uiso 1 1 calc R . .
C65 C 0.8587(3) 0.10437(9) 1.0168(2) 0.0290(7) Uani 1 1 d . A .
C66 C 0.8863(3) 0.13431(10) 1.1020(3) 0.0359(8) Uani 1 1 d . . .
H66 H 0.8463 0.1615 1.0957 0.043 Uiso 1 1 calc R A .
C67 C 0.9718(3) 0.12487(10) 1.1963(3) 0.0390(8) Uani 1 1 d . A .
H67 H 0.9909 0.1457 1.2536 0.047 Uiso 1 1 calc R . .
C68 C 1.0292(3) 0.08533(10) 1.2069(3) 0.0431(8) Uani 1 1 d . . .
H68 H 1.0873 0.0788 1.2716 0.052 Uiso 1 1 calc R A .
C69 C 1.0016(3) 0.05549(10) 1.1232(3) 0.0432(8) Uani 1 1 d . A .
H69 H 1.0411 0.0282 1.1302 0.052 Uiso 1 1 calc R . .
C70 C 0.9168(3) 0.06472(9) 1.0288(3) 0.0385(8) Uani 1 1 d . . .
H70 H 0.8984 0.0437 0.9718 0.046 Uiso 1 1 calc R A .
O1 O 0.4997(3) 0.12874(9) 1.0933(2) 0.0280(10) Uani 0.691(6) 1 d P A 1
H1 H 0.487(4) 0.0979(15) 1.098(4) 0.042 Uiso 0.691(6) 1 d P A 1
O2 O 0.6006(3) 0.06211(10) 0.9899(2) 0.0268(9) Uani 0.691(6) 1 d P A 1
O3 O 0.34011(18) 0.08179(6) 0.96611(17) 0.0336(5) Uani 1 1 d . A 1
O2A O 0.5842(7) 0.1158(2) 1.0469(6) 0.040(2) Uiso 0.309(6) 1 d P A 2
O1A O 0.5565(8) 0.0359(3) 0.9897(7) 0.048(2) Uiso 0.309(6) 1 d P A 2

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 0.0313(17) 0.0305(16) 0.0305(18) -0.0064(13) -0.0014(13) 0.0042(13)
C2 0.0295(16) 0.0250(15) 0.0208(16) 0.0063(13) 0.0013(12) 0.0017(12)
C3 0.0301(16) 0.0242(15) 0.0369(19) 0.0017(13) 0.0052(14) -0.0017(12)
C4 0.0277(16) 0.0259(15) 0.0289(17) 0.0057(13) 0.0075(13) -0.0021(12)
C5 0.0267(16) 0.0257(15) 0.0260(16) 0.0053(13) 0.0071(12) -0.0019(12)
C6 0.0261(15) 0.0286(15) 0.0293(17) -0.0008(13) 0.0047(12) 0.0005(12)
C7 0.0223(16) 0.0260(15) 0.0287(17) -0.0061(13) 0.0042(13) 0.0071(12)
C8 0.0259(16) 0.0243(15) 0.0266(16) -0.0052(12) 0.0024(13) 0.0035(12)
C9 0.0261(15) 0.0279(15) 0.0207(16) -0.0043(12) 0.0013(12) 0.0017(12)
C10 0.0283(16) 0.0270(15) 0.0232(16) -0.0034(13) -0.0042(12) -0.0035(13)
C11 0.0228(15) 0.0289(16) 0.0264(17) -0.0024(13) -0.0032(12) -0.0007(12)
C12 0.0228(15) 0.0305(16) 0.0287(17) 0.0010(13) -0.0007(12) 0.0018(12)
C13 0.0202(15) 0.0337(17) 0.0295(17) 0.0000(14) 0.0016(12) 0.0084(12)
C14 0.0244(15) 0.0285(16) 0.0347(18) -0.0006(14) 0.0030(13) 0.0086(13)
C15 0.0317(16) 0.0197(15) 0.0361(18) -0.0006(13) 0.0016(13) 0.0046(12)
C16 0.0355(18) 0.0162(14) 0.0368(19) -0.0038(13) 0.0013(14) 0.0016(12)
C17 0.0337(18) 0.0191(14) 0.0385(19) -0.0044(13) 0.0016(14) -0.0059(12)
C18 0.0262(16) 0.0261(15) 0.0334(17) 0.0003(13) 0.0022(13) -0.0036(12)
C19 0.0173(15) 0.0315(17) 0.0364(19) -0.0019(14) 0.0005(13) -0.0056(12)
C20 0.0154(14) 0.0337(17) 0.0337(18) -0.0019(14) 0.0025(12) -0.0007(12)
C21 0.0170(14) 0.0291(16) 0.0359(19) -0.0023(14) -0.0016(12) 0.0042(12)
C22 0.0248(15) 0.0280(16) 0.0308(17) -0.0021(13) 0.0015(13) 0.0088(12)
C23 0.0357(18) 0.0209(15) 0.0351(19) 0.0004(14) -0.0008(14) 0.0103(13)
C24 0.0345(17) 0.0176(14) 0.0352(19) -0.0010(13) -0.0005(14) 0.0026(12)
C25 0.0330(17) 0.0181(14) 0.0291(17) -0.0092(13) -0.0013(13) -0.0006(12)
C26 0.0294(17) 0.0225(15) 0.0329(18) -0.0085(13) -0.0002(13) -0.0064(12)
C27 0.0301(16) 0.0232(15) 0.0368(19) 0.0006(13) 0.0009(14) -0.0103(12)
C28 0.0228(16) 0.0364(17) 0.0348(19) 0.0001(15) 0.0011(13) -0.0105(13)
C29 0.0169(14) 0.0388(18) 0.0299(17) -0.0015(14) -0.0025(12) -0.0043(12)
C30 0.0156(15) 0.0386(17) 0.0352(19) -0.0007(14) 0.0014(13) 0.0029(12)
C31 0.0187(15) 0.0438(18) 0.036(2) -0.0012(15) 0.0085(13) 0.0027(13)
C32 0.0291(16) 0.0424(18) 0.0313(18) -0.0068(15) 0.0097(14) 0.0084(14)
C33 0.0300(17) 0.0303(16) 0.0342(19) -0.0070(14) 0.0067(14) 0.0089(13)
C34 0.0356(18) 0.0213(15) 0.0362(19) -0.0084(13) 0.0043(15) 0.0064(12)
C35 0.0402(19) 0.0280(16) 0.0323(19) -0.0115(14) 0.0042(14) 0.0027(13)
C36 0.0376(18) 0.0278(16) 0.0321(18) -0.0121(14) -0.0020(14) -0.0031(13)
C37 0.0315(16) 0.0239(15) 0.0351(19) -0.0083(14) -0.0038(14) -0.0044(13)
C38 0.0259(16) 0.0300(17) 0.0336(19) -0.0055(14) -0.0045(13) -0.0061(13)
C39 0.0241(16) 0.0376(18) 0.0338(18) -0.0058(15) -0.0071(13) -0.0023(13)
C40 0.0223(15) 0.0348(17) 0.0309(19) -0.0011(14) -0.0066(13) 0.0046(12)
C41 0.0340(17) 0.0354(17) 0.0269(17) 0.0073(14) -0.0079(13) 0.0054(14)
C42 0.0344(17) 0.0266(16) 0.0323(19) 0.0079(14) -0.0036(14) 0.0068(13)
C43 0.0469(19) 0.0260(16) 0.0316(19) 0.0120(14) -0.0011(15) 0.0029(14)
C44 0.0405(19) 0.0198(15) 0.0379(19) 0.0092(13) -0.0008(15) -0.0016(13)
C45 0.0381(19) 0.0233(15) 0.0371(19) 0.0081(14) 0.0037(14) -0.0105(13)
C46 0.0369(18) 0.0364(17) 0.0362(19) 0.0106(15) 0.0102(15) -0.0133(14)
C47 0.0251(16) 0.0420(18) 0.0343(19) 0.0056(15) 0.0075(13) -0.0103(14)
C48 0.0226(16) 0.048(2) 0.0336(19) 0.0024(16) 0.0129(13) -0.0037(13)
C49 0.0327(18) 0.054(2) 0.0263(18) 0.0001(15) 0.0172(14) -0.0001(15)
C50 0.0371(19) 0.0458(19) 0.0275(18) -0.0080(15) 0.0149(15) 0.0057(15)
C51 0.044(2) 0.0425(18) 0.0243(17) -0.0137(14) 0.0071(14) 0.0058(15)
C52 0.048(2) 0.046(2) 0.0172(16) -0.0093(14) 0.0039(14) 0.0011(16)
C53 0.0394(19) 0.0418(18) 0.0238(17) -0.0100(14) -0.0067(14) -0.0018(15)
C54 0.0375(18) 0.0376(18) 0.0255(17) -0.0041(14) -0.0088(14) -0.0012(14)
C55 0.0418(19) 0.0389(18) 0.0211(17) 0.0048(14) -0.0092(14) 0.0045(14)
C56 0.045(2) 0.0438(19) 0.0229(17) 0.0091(14) -0.0037(14) 0.0008(15)
C57 0.048(2) 0.0337(17) 0.0258(18) 0.0155(15) 0.0004(15) -0.0030(15)
C58 0.044(2) 0.0410(18) 0.0277(18) 0.0145(15) 0.0069(15) -0.0083(15)
C59 0.0434(19) 0.048(2) 0.0240(17) 0.0042(15) 0.0134(14) -0.0035(16)
C60 0.048(2) 0.049(2) 0.0185(17) 0.0021(14) 0.0041(14) 0.0000(16)
C61 0.0353(17) 0.0333(17) 0.0270(17) -0.0020(13) 0.0049(13) 0.0020(13)
C62 0.0297(16) 0.0410(18) 0.0379(19) -0.0039(15) 0.0125(14) 0.0033(14)
C63 0.0383(18) 0.0347(17) 0.054(2) 0.0057(16) 0.0047(16) -0.0101(14)
C64 0.051(2) 0.0237(16) 0.051(2) 0.0017(15) -0.0031(16) 0.0057(14)
C65 0.0227(15) 0.0361(17) 0.0279(17) 0.0044(14) 0.0001(12) 0.0001(13)
C66 0.0326(17) 0.0428(18) 0.0324(19) -0.0014(15) 0.0013(14) 0.0061(14)
C67 0.0350(18) 0.053(2) 0.0283(18) -0.0034(15) -0.0001(14) 0.0012(15)
C68 0.0333(18) 0.057(2) 0.038(2) 0.0083(17) -0.0064(15) 0.0023(16)
C69 0.0353(18) 0.0406(19) 0.052(2) 0.0071(17) -0.0112(16) 0.0032(14)
C70 0.0360(18) 0.0334(18) 0.045(2) 0.0016(15) -0.0048(15) 0.0006(14)
O1 0.0343(19) 0.0314(17) 0.0190(17) 0.0005(13) 0.0065(13) -0.0004(13)
O2 0.0295(16) 0.0241(19) 0.0265(18) 0.0062(13) -0.0012(12) -0.0015(13)
O3 0.0325(11) 0.0360(11) 0.0331(12) 0.0088(9) 0.0100(9) -0.0008(9)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O2A 1.285(7) . ?
C1 O1 1.498(4) . ?
C1 C2 1.548(4) . ?
C1 C5 1.552(4) . ?
C1 C9 1.558(4) . ?
C2 O2A 1.462(8) . ?
C2 O2 1.481(4) . ?
C2 C3 1.505(4) . ?
C2 C12 1.536(4) . ?
C3 O2 1.379(4) . ?
C3 C15 1.530(4) . ?
C3 C4 1.536(4) . ?
C3 O1A 1.608(9) . ?
C4 O3 1.447(3) . ?
C4 C5 1.484(4) . ?
C4 C18 1.521(4) . ?
C5 O3 1.450(3) . ?
C5 C6 1.524(4) . ?
C6 C7 1.527(4) . ?
C6 C20 1.538(4) . ?
C6 C62 1.540(4) . ?
C7 C8 1.358(4) . ?
C7 C22 1.441(4) . ?
C8 C25 1.437(4) . ?
C8 C9 1.528(4) . ?
C9 C10 1.530(4) . ?
C9 C61 1.543(4) . ?
C10 C11 1.360(4) . ?
C10 C26 1.442(4) . ?
C11 C29 1.440(4) . ?
C11 C12 1.531(4) . ?
C12 C13 1.538(4) . ?
C12 C65 1.539(4) . ?
C13 C14 1.368(4) . ?
C13 C30 1.443(4) . ?
C14 C33 1.440(4) . ?
C14 C15 1.534(4) . ?
C15 C16 1.525(4) . ?
C15 C64 1.540(4) . ?
C16 C17 1.361(4) . ?
C16 C34 1.436(4) . ?
C17 C37 1.440(4) . ?
C17 C18 1.527(4) . ?
C18 C19 1.539(4) . ?
C18 C63 1.544(4) . ?
C19 C20 1.368(4) . ?
C19 C38 1.435(4) . ?
C20 C21 1.438(4) . ?
C21 C40 1.397(4) . ?
C21 C22 1.437(4) . ?
C22 C23 1.391(4) . ?
C23 C24 1.436(4) . ?
C23 C42 1.443(4) . ?
C24 C25 1.391(4) . ?
C24 C44 1.453(4) . ?
C25 C26 1.441(4) . ?
C26 C27 1.394(4) . ?
C27 C28 1.441(4) . ?
C27 C45 1.445(4) . ?
C28 C29 1.389(4) . ?
C28 C47 1.450(4) . ?
C29 C30 1.441(4) . ?
C30 C31 1.392(4) . ?
C31 C32 1.441(4) . ?
C31 C48 1.446(4) . ?
C32 C33 1.389(4) . ?
C32 C50 1.453(4) . ?
C33 C34 1.444(4) . ?
C34 C35 1.388(4) . ?
C35 C36 1.433(4) . ?
C35 C51 1.451(4) . ?
C36 C37 1.389(4) . ?
C36 C53 1.450(4) . ?
C37 C38 1.447(4) . ?
C38 C39 1.398(4) . ?
C39 C40 1.437(4) . ?
C39 C54 1.451(4) . ?
C40 C41 1.444(4) . ?
C41 C42 1.393(4) . ?
C41 C55 1.451(4) . ?
C42 C43 1.449(4) . ?
C43 C57 1.396(4) . ?
C43 C44 1.449(4) . ?
C44 C45 1.383(4) . ?
C45 C46 1.447(4) . ?
C46 C58 1.395(4) . ?
C46 C47 1.453(4) . ?
C47 C48 1.387(4) . ?
C48 C49 1.452(4) . ?
C49 C59 1.389(4) . ?
C49 C50 1.456(4) . ?
C50 C51 1.392(4) . ?
C51 C52 1.452(4) . ?
C52 C60 1.396(4) . ?
C52 C53 1.442(4) . ?
C53 C54 1.391(4) . ?
C54 C55 1.448(4) . ?
C55 C56 1.395(4) . ?
C56 C57 1.446(4) . ?
C56 C60 1.449(4) . ?
C57 C58 1.450(4) . ?
C58 C59 1.449(4) . ?
C59 C60 1.448(4) . ?
C65 C70 1.386(4) . ?
C65 C66 1.388(4) . ?
C66 C67 1.389(4) . ?
C67 C68 1.378(4) . ?
C68 C69 1.373(4) . ?
C69 C70 1.385(4) . ?

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
O2A C1 O1 46.2(4) . . ?
O2A C1 C2 61.3(4) . . ?
O1 C1 C2 106.0(2) . . ?
O2A C1 C5 124.9(4) . . ?
O1 C1 C5 104.7(2) . . ?
C2 C1 C5 104.0(2) . . ?
O2A C1 C9 115.5(4) . . ?
O1 C1 C9 105.4(2) . . ?
C2 C1 C9 118.0(2) . . ?
C5 C1 C9 117.6(2) . . ?
O2A C2 O2 77.1(3) . . ?
O2A C2 C3 118.3(3) . . ?
O2 C2 C3 55.02(18) . . ?
O2A C2 C12 111.7(3) . . ?
O2 C2 C12 115.9(2) . . ?
C3 C2 C12 122.5(2) . . ?
O2A C2 C1 50.4(3) . . ?
O2 C2 C1 110.4(2) . . ?
C3 C2 C1 109.8(2) . . ?
C12 C2 C1 123.5(2) . . ?
O2 C3 C2 61.6(2) . . ?
O2 C3 C15 116.9(2) . . ?
C2 C3 C15 121.7(2) . . ?
O2 C3 C4 116.0(2) . . ?
C2 C3 C4 106.8(2) . . ?
C15 C3 C4 120.1(2) . . ?
O2 C3 O1A 35.7(3) . . ?
C2 C3 O1A 97.0(4) . . ?
C15 C3 O1A 103.2(3) . . ?
C4 C3 O1A 103.4(3) . . ?
O3 C4 C5 59.26(16) . . ?
O3 C4 C18 115.0(2) . . ?
C5 C4 C18 122.7(2) . . ?
O3 C4 C3 112.2(2) . . ?
C5 C4 C3 108.4(2) . . ?
C18 C4 C3 122.7(2) . . ?
O3 C5 C4 59.10(16) . . ?
O3 C5 C6 115.1(2) . . ?
C4 C5 C6 122.2(2) . . ?
O3 C5 C1 109.5(2) . . ?
C4 C5 C1 109.8(2) . . ?
C6 C5 C1 123.4(2) . . ?
C5 C6 C7 109.6(2) . . ?
C5 C6 C20 110.4(2) . . ?
C7 C6 C20 99.7(2) . . ?
C5 C6 C62 110.2(2) . . ?
C7 C6 C62 112.2(2) . . ?
C20 C6 C62 114.3(2) . . ?
C8 C7 C22 119.5(2) . . ?
C8 C7 C6 124.9(2) . . ?
C22 C7 C6 110.2(2) . . ?
C7 C8 C25 119.7(3) . . ?
C7 C8 C9 126.0(2) . . ?
C25 C8 C9 109.9(2) . . ?
C8 C9 C10 99.4(2) . . ?
C8 C9 C61 108.9(2) . . ?
C10 C9 C61 111.7(2) . . ?
C8 C9 C1 112.5(2) . . ?
C10 C9 C1 112.1(2) . . ?
C61 C9 C1 111.7(2) . . ?
C11 C10 C26 119.5(2) . . ?
C11 C10 C9 126.4(2) . . ?
C26 C10 C9 109.6(2) . . ?
C10 C11 C29 119.5(2) . . ?
C10 C11 C12 124.9(2) . . ?
C29 C11 C12 110.0(2) . . ?
C11 C12 C2 109.2(2) . . ?
C11 C12 C13 99.7(2) . . ?
C2 C12 C13 109.5(2) . . ?
C11 C12 C65 112.8(2) . . ?
C2 C12 C65 111.1(2) . . ?
C13 C12 C65 113.9(2) . . ?
C14 C13 C30 119.0(3) . . ?
C14 C13 C12 125.3(2) . . ?
C30 C13 C12 109.7(2) . . ?
C13 C14 C33 119.6(3) . . ?
C13 C14 C15 125.1(2) . . ?
C33 C14 C15 109.6(2) . . ?
C16 C15 C3 110.6(2) . . ?
C16 C15 C14 99.8(2) . . ?
C3 C15 C14 110.7(2) . . ?
C16 C15 C64 110.4(2) . . ?
C3 C15 C64 111.7(2) . . ?
C14 C15 C64 113.0(2) . . ?
C17 C16 C34 119.5(3) . . ?
C17 C16 C15 126.0(3) . . ?
C34 C16 C15 110.0(2) . . ?
C16 C17 C37 119.7(3) . . ?
C16 C17 C18 124.9(3) . . ?
C37 C17 C18 110.4(2) . . ?
C4 C18 C17 109.4(2) . . ?
C4 C18 C19 110.0(2) . . ?
C17 C18 C19 99.6(2) . . ?
C4 C18 C63 111.4(2) . . ?
C17 C18 C63 112.6(2) . . ?
C19 C18 C63 113.2(2) . . ?
C20 C19 C38 119.2(3) . . ?
C20 C19 C18 124.8(3) . . ?
C38 C19 C18 109.8(2) . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 C6 124.4(2) . . ?
C21 C20 C6 109.6(2) . . ?
C40 C21 C22 119.5(3) . . ?
C40 C21 C20 121.5(2) . . ?
C22 C21 C20 108.7(2) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 C7 121.2(3) . . ?
C21 C22 C7 108.0(2) . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 C42 119.9(3) . . ?
C24 C23 C42 108.1(2) . . ?
C25 C24 C23 118.7(2) . . ?
C25 C24 C44 119.6(3) . . ?
C23 C24 C44 108.4(3) . . ?
C24 C25 C8 121.6(2) . . ?
C24 C25 C26 120.2(3) . . ?
C8 C25 C26 107.9(2) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 C10 121.7(2) . . ?
C25 C26 C10 108.1(2) . . ?
C26 C27 C28 118.5(2) . . ?
C26 C27 C45 119.7(3) . . ?
C28 C27 C45 108.8(2) . . ?
C29 C28 C27 119.0(2) . . ?
C29 C28 C47 120.6(3) . . ?
C27 C28 C47 107.6(2) . . ?
C28 C29 C11 121.7(2) . . ?
C28 C29 C30 119.9(3) . . ?
C11 C29 C30 108.2(2) . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 C13 122.0(3) . . ?
C29 C30 C13 108.4(2) . . ?
C30 C31 C32 118.7(3) . . ?
C30 C31 C48 120.3(3) . . ?
C32 C31 C48 108.3(3) . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 C50 120.3(3) . . ?
C31 C32 C50 108.0(3) . . ?
C32 C33 C14 121.8(3) . . ?
C32 C33 C34 119.5(3) . . ?
C14 C33 C34 108.2(2) . . ?
C35 C34 C16 121.3(3) . . ?
C35 C34 C33 120.8(3) . . ?
C16 C34 C33 108.1(3) . . ?
C34 C35 C36 119.4(3) . . ?
C34 C35 C51 119.6(3) . . ?
C36 C35 C51 108.3(3) . . ?
C37 C36 C35 118.7(3) . . ?
C37 C36 C53 119.9(3) . . ?
C35 C36 C53 108.4(3) . . ?
C36 C37 C17 121.3(3) . . ?
C36 C37 C38 120.8(3) . . ?
C17 C37 C38 107.8(2) . . ?
C39 C38 C19 122.1(2) . . ?
C39 C38 C37 119.1(3) . . ?
C19 C38 C37 108.5(2) . . ?
C38 C39 C40 118.4(3) . . ?
C38 C39 C54 120.3(3) . . ?
C40 C39 C54 108.0(2) . . ?
C21 C40 C39 119.0(3) . . ?
C21 C40 C41 120.2(2) . . ?
C39 C40 C41 108.2(3) . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 C55 119.8(3) . . ?
C40 C41 C55 108.2(2) . . ?
C41 C42 C23 119.9(3) . . ?
C41 C42 C43 120.2(3) . . ?
C23 C42 C43 108.1(2) . . ?
C57 C43 C44 119.7(3) . . ?
C57 C43 C42 120.1(3) . . ?
C44 C43 C42 107.9(3) . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 C24 120.1(3) . . ?
C43 C44 C24 107.5(3) . . ?
C44 C45 C27 120.3(3) . . ?
C44 C45 C46 120.0(3) . . ?
C27 C45 C46 107.6(3) . . ?
C58 C46 C45 120.2(3) . . ?
C58 C46 C47 120.1(3) . . ?
C45 C46 C47 108.0(3) . . ?
C48 C47 C28 119.3(3) . . ?
C48 C47 C46 120.0(3) . . ?
C28 C47 C46 107.9(3) . . ?
C47 C48 C31 120.2(3) . . ?
C47 C48 C49 119.8(3) . . ?
C31 C48 C49 108.2(3) . . ?
C59 C49 C48 120.4(3) . . ?
C59 C49 C50 119.9(3) . . ?
C48 C49 C50 107.5(3) . . ?
C51 C50 C32 119.8(3) . . ?
C51 C50 C49 119.7(3) . . ?
C32 C50 C49 107.9(3) . . ?
C50 C51 C35 119.9(3) . . ?
C50 C51 C52 120.4(3) . . ?
C35 C51 C52 107.4(3) . . ?
C60 C52 C53 119.8(3) . . ?
C60 C52 C51 119.7(3) . . ?
C53 C52 C51 108.3(3) . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 C36 119.7(3) . . ?
C52 C53 C36 107.6(3) . . ?
C53 C54 C55 119.8(3) . . ?
C53 C54 C39 120.2(3) . . ?
C55 C54 C39 108.1(2) . . ?
C56 C55 C54 120.2(3) . . ?
C56 C55 C41 119.8(3) . . ?
C54 C55 C41 107.5(3) . . ?
C55 C56 C57 120.4(3) . . ?
C55 C56 C60 119.7(3) . . ?
C57 C56 C60 108.1(3) . . ?
C43 C57 C56 119.7(3) . . ?
C43 C57 C58 120.0(3) . . ?
C56 C57 C58 107.9(3) . . ?
C46 C58 C59 119.8(3) . . ?
C46 C58 C57 119.6(3) . . ?
C59 C58 C57 108.2(3) . . ?
C49 C59 C60 120.4(3) . . ?
C49 C59 C58 119.9(3) . . ?
C60 C59 C58 107.8(3) . . ?
C52 C60 C59 120.0(3) . . ?
C52 C60 C56 120.1(3) . . ?
C59 C60 C56 108.1(3) . . ?
C70 C65 C66 118.5(3) . . ?
C70 C65 C12 120.5(3) . . ?
C66 C65 C12 121.0(2) . . ?
C65 C66 C67 120.6(3) . . ?
C68 C67 C66 120.2(3) . . ?
C69 C68 C67 119.4(3) . . ?
C68 C69 C70 120.7(3) . . ?
C69 C70 C65 120.5(3) . . ?
C3 O2 C2 63.40(19) . . ?
C4 O3 C5 61.64(16) . . ?
C1 O2A C2 68.2(4) . . ?


data_apr400
_database_code_CSD                  166356

_audit_creation_date            2000-04-12T10:13:27-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.1beta5
_audit_conform_dict_location    ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic
_publ_requested_category        FO

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic
;
?
;
_chemical_name_common                   '[C60Me6]'
_chemical_formula_moiety                'C66 H18'
_chemical_formula_structural            'C66 H18'
_chemical_formula_sum                   'C66 H18'
_chemical_formula_weight                810.8
_chemical_compound_source               'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          P2(1)/n
_symmetry_space_group_name_Hall         '-P 2yn'
_symmetry_Int_Tables_number             14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                          11.6277(6)
_cell_length_b                          19.6831(10)
_cell_length_c                          15.1972(8)
_cell_angle_alpha                       90
_cell_angle_beta                        100.541(3)
_cell_angle_gamma                       90
_cell_volume                            3419.5(3)
_cell_formula_units_Z                   4
_cell_measurement_temperature           173(2)
_cell_measurement_reflns_used           16974
_cell_measurement_theta_min             3.705
_cell_measurement_theta_max             25.028
_cell_measurement_wavelength            0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description              plate
_exptl_crystal_colour                   red
_exptl_crystal_size_max                 0.2
_exptl_crystal_size_mid                 0.2
_exptl_crystal_size_min                 0.05
_exptl_crystal_density_diffrn           1.575
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1656
_exptl_special_details
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION NOT APPLIED                        #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           0.09
_exptl_absorpt_correction_T_min         0.9822
_exptl_absorpt_correction_T_max         0.9955

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature             173(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_measurement_device              KappaCCD
_diffrn_measurement_method              CCD
_diffrn_reflns_number                   16326
_diffrn_reflns_av_R_equivalents         0.0864
_diffrn_reflns_av_sigmaI/netI           0.0874
_diffrn_reflns_limit_h_min              -11
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min              -23
_diffrn_reflns_limit_k_max              22
_diffrn_reflns_limit_l_min              -18
_diffrn_reflns_limit_l_max              18
_diffrn_reflns_theta_min                3.71
_diffrn_reflns_theta_max                25.02
_diffrn_reflns_theta_full               25.02
_diffrn_measured_fraction_theta_full
0.983
_diffrn_measured_fraction_theta_max
0.983
_reflns_number_total                    5932
_reflns_number_gt                       4271
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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^)+(0.1118P)^2^+27.7768P] 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_number_reflns                5932
_refine_ls_number_parameters            596
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.1554
_refine_ls_R_factor_gt                  0.1229
_refine_ls_wR_factor_ref                0.3341
_refine_ls_wR_factor_gt                 0.3167
_refine_ls_goodness_of_fit_ref          1.137
_refine_ls_restrained_S_all             1.137
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.606
_refine_diff_density_min                -0.461
_refine_diff_density_rms                0.109

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.5659(6) -0.2357(3) 0.3057(5) 0.0252(15) Uani 1 1 d . . .
C2 C 0.5255(6) -0.1620(3) 0.3256(4) 0.0217(14) Uani 1 1 d . . .
C3 C 0.5019(5) -0.1144(3) 0.2442(4) 0.0225(14) Uani 1 1 d . . .
C4 C 0.4660(6) -0.1360(3) 0.1479(4) 0.0235(15) Uani 1 1 d . . .
C5 C 0.5351(6) -0.2019(3) 0.1368(4) 0.0242(15) Uani 1 1 d . . .
C6 C 0.5790(6) -0.2441(3) 0.2078(5) 0.0245(15) Uani 1 1 d . . .
C7 C 0.6836(6) -0.2829(3) 0.2036(5) 0.0273(16) Uani 1 1 d . . .
C8 C 0.7519(6) -0.2867(3) 0.2910(5) 0.0260(15) Uani 1 1 d . . .
C9 C 0.6929(6) -0.2495(3) 0.3520(4) 0.0223(14) Uani 1 1 d . . .
C10 C 0.7569(6) -0.2136(3) 0.4205(5) 0.0285(16) Uani 1 1 d . . .
C11 C 0.7109(6) -0.1491(3) 0.4611(4) 0.0265(15) Uani 1 1 d . . .
C12 C 0.6167(6) -0.1205(3) 0.3894(4) 0.0233(14) Uani 1 1 d . . .
C13 C 0.6168(5) -0.0558(3) 0.3592(4) 0.0192(13) Uani 1 1 d . . .
C14 C 0.5465(6) -0.0526(3) 0.2692(4) 0.0215(14) Uani 1 1 d . . .
C15 C 0.5500(6) 0.0071(3) 0.2076(4) 0.0237(14) Uani 1 1 d . . .
C16 C 0.5601(6) -0.0235(4) 0.1154(4) 0.0266(15) Uani 1 1 d . . .
C17 C 0.5250(6) -0.0872(3) 0.0903(4) 0.0233(14) Uani 1 1 d . . .
C18 C 0.5880(6) -0.1257(4) 0.0336(4) 0.0252(15) Uani 1 1 d . . .
C19 C 0.5923(6) -0.1955(4) 0.0627(4) 0.0251(15) Uani 1 1 d . . .
C20 C 0.6912(6) -0.2350(4) 0.0555(5) 0.0300(16) Uani 1 1 d . . .
C21 C 0.7359(6) -0.2802(3) 0.1282(5) 0.0283(16) Uani 1 1 d . . .
C22 C 0.8637(6) -0.2797(3) 0.1414(5) 0.0255(15) Uani 1 1 d . . .
C23 C 0.9304(6) -0.2824(3) 0.2241(5) 0.0274(16) Uani 1 1 d . . .
C24 C 0.8739(6) -0.2867(3) 0.3034(5) 0.0292(16) Uani 1 1 d . . .
C25 C 0.9412(6) -0.2482(4) 0.3738(5) 0.0298(16) Uani 1 1 d . . .
C26 C 0.8812(6) -0.2110(3) 0.4301(4) 0.0261(15) Uani 1 1 d . . .
C27 C 0.9213(6) -0.1437(4) 0.4582(4) 0.0292(16) Uani 1 1 d . . .
C28 C 0.8199(6) -0.1028(4) 0.4657(4) 0.0253(15) Uani 1 1 d . . .
C29 C 0.8151(6) -0.0368(3) 0.4386(4) 0.0251(15) Uani 1 1 d . . .
C30 C 0.7015(6) -0.0007(3) 0.3977(4) 0.0229(14) Uani 1 1 d . . .
C31 C 0.7374(6) 0.0374(3) 0.3183(4) 0.0228(14) Uani 1 1 d . . .
C32 C 0.6715(6) 0.0404(3) 0.2354(5) 0.0246(15) Uani 1 1 d . . .
C33 C 0.7284(6) 0.0444(3) 0.1576(5) 0.0245(15) Uani 1 1 d . . .
C34 C 0.6604(6) 0.0057(4) 0.0863(4) 0.0259(15) Uani 1 1 d . . .
C35 C 0.7197(6) -0.0297(4) 0.0270(4) 0.0255(15) Uani 1 1 d . . .
C36 C 0.6818(6) -0.0973(4) 0.0007(4) 0.0268(15) Uani 1 1 d . . .
C37 C 0.7836(6) -0.1375(4) -0.0051(4) 0.0283(16) Uani 1 1 d . . .
C38 C 0.7868(6) -0.2060(4) 0.0220(4) 0.0297(16) Uani 1 1 d . . .
C39 C 0.8941(6) -0.2329(4) 0.0741(5) 0.0282(16) Uani 1 1 d . . .
C40 C 0.9930(6) -0.1916(4) 0.0967(5) 0.0292(16) Uani 1 1 d . . .
C41 C 1.0632(6) -0.1953(4) 0.1867(5) 0.0281(16) Uani 1 1 d . . .
C42 C 1.0326(6) -0.2406(4) 0.2492(5) 0.0293(16) Uani 1 1 d . . .
C43 C 1.0399(6) -0.2185(3) 0.3417(5) 0.0272(15) Uani 1 1 d . . .
C44 C 1.0766(6) -0.1536(4) 0.3672(5) 0.0297(16) Uani 1 1 d . . .
C45 C 1.0156(6) -0.1146(4) 0.4275(5) 0.0287(16) Uani 1 1 d . . .
C46 C 1.0088(6) -0.0451(4) 0.3984(5) 0.0313(16) Uani 1 1 d . . .
C47 C 0.9099(6) -0.0079(4) 0.4016(4) 0.0272(15) Uani 1 1 d . . .
C48 C 0.8635(6) 0.0368(3) 0.3292(5) 0.0268(15) Uani 1 1 d . . .
C49 C 0.9189(6) 0.0446(3) 0.2555(5) 0.0294(16) Uani 1 1 d . . .
C50 C 0.8499(6) 0.0475(3) 0.1684(5) 0.0268(15) Uani 1 1 d . . .
C51 C 0.9096(7) 0.0100(3) 0.1070(5) 0.0296(16) Uani 1 1 d . . .
C52 C 0.8452(6) -0.0277(4) 0.0393(4) 0.0295(16) Uani 1 1 d . . .
C53 C 0.8858(6) -0.0944(4) 0.0192(4) 0.0290(16) Uani 1 1 d . . .
C54 C 0.9887(6) -0.1214(4) 0.0692(5) 0.0284(16) Uani 1 1 d . . .
C55 C 1.0553(6) -0.0817(4) 0.1413(5) 0.0289(16) Uani 1 1 d . . .
C56 C 1.1015(6) -0.1267(4) 0.2133(5) 0.0293(16) Uani 1 1 d . . .
C57 C 1.1080(6) -0.1069(4) 0.3024(5) 0.0286(16) Uani 1 1 d . . .
C58 C 1.0675(6) -0.0392(4) 0.3213(5) 0.0284(16) Uani 1 1 d . . .
C59 C 1.0232(6) 0.0049(3) 0.2515(5) 0.0295(16) Uani 1 1 d . . .
C60 C 1.0167(6) -0.0171(4) 0.1602(5) 0.0293(16) Uani 1 1 d . . .
C61 C 0.4849(7) -0.2925(4) 0.3301(6) 0.0358(18) Uani 1 1 d . . .
H61A H 0.4761 -0.2874 0.3926 0.054 Uiso 1 1 calc R . .
H61B H 0.5193 -0.337 0.3218 0.054 Uiso 1 1 calc R . .
H61C H 0.408 -0.2891 0.2911 0.054 Uiso 1 1 calc R . .
C62 C 0.3340(6) -0.1440(4) 0.1129(5) 0.0359(18) Uani 1 1 d . . .
H62A H 0.3209 -0.1581 0.05 0.054 Uiso 1 1 calc R . .
H62B H 0.2947 -0.1005 0.118 0.054 Uiso 1 1 calc R . .
H62C H 0.3023 -0.1785 0.1483 0.054 Uiso 1 1 calc R . .
C63 C 0.4476(6) 0.0563(4) 0.2083(5) 0.0271(15) Uani 1 1 d . . .
H63A H 0.4532 0.0942 0.1675 0.041 Uiso 1 1 calc R . .
H63B H 0.4506 0.0738 0.269 0.041 Uiso 1 1 calc R . .
H63C H 0.3735 0.0322 0.1887 0.041 Uiso 1 1 calc R . .
C64 C 0.6532(7) 0.0463(4) 0.4634(5) 0.0321(17) Uani 1 1 d . . .
H64A H 0.7117 0.0809 0.4862 0.048 Uiso 1 1 calc R . .
H64B H 0.6354 0.0194 0.5136 0.048 Uiso 1 1 calc R . .
H64C H 0.5817 0.0684 0.4324 0.048 Uiso 1 1 calc R . .
C65 C 0.6766(7) -0.1612(4) 0.5526(5) 0.0384(19) Uani 1 1 d . . .
H65A H 0.7437 -0.1798 0.5941 0.058 Uiso 1 1 calc R . .
H65B H 0.6114 -0.1934 0.5461 0.058 Uiso 1 1 calc R . .
H65C H 0.6529 -0.118 0.576 0.058 Uiso 1 1 calc R . .
C66 C 0.4096(6) -0.1619(4) 0.3655(5) 0.0303(16) Uani 1 1 d . . .
H66A H 0.3492 -0.188 0.3263 0.045 Uiso 1 1 calc R . .
H66B H 0.3827 -0.115 0.3698 0.045 Uiso 1 1 calc R . .
H66C H 0.4248 -0.1824 0.4252 0.045 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
C1 0.028(4) 0.018(3) 0.030(4) -0.003(3) 0.007(3) -0.003(3)
C2 0.026(4) 0.021(3) 0.020(3) -0.001(3) 0.009(3) 0.001(3)
C3 0.018(3) 0.023(3) 0.027(3) -0.003(3) 0.006(3) 0.004(3)
C4 0.019(3) 0.030(4) 0.021(3) -0.005(3) 0.001(3) 0.001(3)
C5 0.020(3) 0.023(3) 0.027(4) -0.007(3) -0.001(3) -0.006(3)
C6 0.027(4) 0.021(3) 0.027(4) -0.007(3) 0.011(3) -0.004(3)
C7 0.032(4) 0.010(3) 0.043(4) -0.004(3) 0.013(3) -0.001(3)
C8 0.034(4) 0.009(3) 0.037(4) 0.005(3) 0.013(3) 0.004(3)
C9 0.030(4) 0.013(3) 0.026(4) 0.006(3) 0.011(3) 0.001(3)
C10 0.038(4) 0.026(4) 0.025(4) 0.013(3) 0.012(3) 0.008(3)
C11 0.035(4) 0.025(4) 0.020(3) 0.001(3) 0.008(3) 0.002(3)
C12 0.027(4) 0.024(3) 0.022(3) 0.001(3) 0.012(3) 0.000(3)
C13 0.019(3) 0.021(3) 0.018(3) -0.004(3) 0.006(2) 0.002(3)
C14 0.021(3) 0.021(3) 0.023(3) 0.003(3) 0.005(3) 0.003(3)
C15 0.026(4) 0.019(3) 0.025(3) 0.003(3) 0.003(3) 0.005(3)
C16 0.026(4) 0.029(4) 0.023(3) 0.000(3) -0.001(3) 0.010(3)
C17 0.022(3) 0.024(4) 0.021(3) 0.002(3) -0.002(3) 0.003(3)
C18 0.023(3) 0.035(4) 0.016(3) -0.006(3) 0.000(3) -0.001(3)
C19 0.020(3) 0.030(4) 0.024(3) -0.011(3) 0.000(3) 0.001(3)
C20 0.031(4) 0.029(4) 0.029(4) -0.017(3) 0.004(3) 0.005(3)
C21 0.035(4) 0.016(3) 0.036(4) -0.010(3) 0.014(3) 0.000(3)
C22 0.029(4) 0.012(3) 0.038(4) -0.005(3) 0.012(3) 0.004(3)
C23 0.029(4) 0.015(3) 0.040(4) 0.003(3) 0.012(3) 0.011(3)
C24 0.037(4) 0.019(3) 0.032(4) 0.008(3) 0.010(3) 0.010(3)
C25 0.034(4) 0.025(4) 0.029(4) 0.009(3) 0.003(3) 0.013(3)
C26 0.030(4) 0.025(4) 0.023(3) 0.010(3) 0.003(3) 0.008(3)
C27 0.030(4) 0.042(4) 0.014(3) 0.001(3) 0.000(3) 0.007(3)
C28 0.030(4) 0.036(4) 0.008(3) -0.001(3) -0.002(3) 0.008(3)
C29 0.029(4) 0.029(4) 0.016(3) -0.009(3) 0.000(3) 0.003(3)
C30 0.028(4) 0.021(3) 0.021(3) -0.003(3) 0.007(3) 0.005(3)
C31 0.034(4) 0.014(3) 0.024(3) -0.007(3) 0.012(3) -0.004(3)
C32 0.027(4) 0.015(3) 0.033(4) 0.003(3) 0.010(3) 0.005(3)
C33 0.031(4) 0.015(3) 0.029(4) 0.005(3) 0.011(3) 0.005(3)
C34 0.030(4) 0.029(4) 0.019(3) 0.012(3) 0.004(3) 0.010(3)
C35 0.026(4) 0.032(4) 0.018(3) 0.010(3) 0.002(3) 0.002(3)
C36 0.032(4) 0.035(4) 0.013(3) 0.001(3) 0.005(3) 0.004(3)
C37 0.028(4) 0.042(4) 0.016(3) -0.011(3) 0.007(3) 0.001(3)
C38 0.032(4) 0.039(4) 0.019(3) -0.013(3) 0.008(3) 0.002(3)
C39 0.029(4) 0.027(4) 0.032(4) -0.011(3) 0.014(3) 0.005(3)
C40 0.028(4) 0.031(4) 0.033(4) -0.005(3) 0.018(3) 0.006(3)
C41 0.019(3) 0.033(4) 0.036(4) -0.002(3) 0.014(3) 0.007(3)
C42 0.023(4) 0.031(4) 0.034(4) 0.005(3) 0.008(3) 0.005(3)
C43 0.028(4) 0.024(4) 0.028(4) 0.005(3) 0.002(3) 0.011(3)
C44 0.017(3) 0.040(4) 0.029(4) -0.004(3) -0.004(3) 0.006(3)
C45 0.025(4) 0.036(4) 0.023(3) -0.004(3) -0.002(3) 0.003(3)
C46 0.032(4) 0.032(4) 0.029(4) -0.009(3) 0.003(3) -0.009(3)
C47 0.028(4) 0.030(4) 0.022(3) -0.009(3) -0.002(3) -0.002(3)
C48 0.030(4) 0.019(3) 0.033(4) -0.009(3) 0.010(3) -0.008(3)
C49 0.034(4) 0.017(3) 0.040(4) -0.003(3) 0.013(3) -0.009(3)
C50 0.036(4) 0.014(3) 0.032(4) 0.001(3) 0.010(3) -0.003(3)
C51 0.039(4) 0.023(4) 0.031(4) 0.006(3) 0.016(3) -0.003(3)
C52 0.035(4) 0.038(4) 0.017(3) 0.007(3) 0.009(3) 0.001(3)
C53 0.033(4) 0.042(4) 0.016(3) -0.001(3) 0.015(3) -0.001(3)
C54 0.029(4) 0.037(4) 0.022(3) 0.002(3) 0.014(3) -0.003(3)
C55 0.019(3) 0.039(4) 0.033(4) 0.002(3) 0.015(3) -0.003(3)
C56 0.020(3) 0.037(4) 0.033(4) -0.001(3) 0.011(3) -0.002(3)
C57 0.013(3) 0.041(4) 0.031(4) -0.005(3) 0.001(3) 0.002(3)
C58 0.018(3) 0.031(4) 0.033(4) 0.000(3) -0.005(3) -0.007(3)
C59 0.023(4) 0.022(4) 0.042(4) -0.004(3) 0.003(3) -0.012(3)
C60 0.027(4) 0.027(4) 0.036(4) 0.001(3) 0.012(3) -0.008(3)
C61 0.036(4) 0.020(4) 0.056(5) 0.001(3) 0.022(4) -0.002(3)
C62 0.022(4) 0.048(5) 0.039(4) -0.013(4) 0.008(3) -0.005(3)
C63 0.025(4) 0.027(4) 0.029(4) 0.002(3) 0.000(3) 0.010(3)
C64 0.039(4) 0.033(4) 0.026(4) -0.011(3) 0.011(3) 0.003(3)
C65 0.051(5) 0.040(4) 0.027(4) 0.003(3) 0.014(3) 0.004(4)
C66 0.025(4) 0.028(4) 0.041(4) -0.002(3) 0.015(3) -0.001(3)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C6 1.532(9) . ?
C1 C9 1.540(9) . ?
C1 C61 1.551(9) . ?
C1 C2 1.571(9) . ?
C2 C12 1.535(9) . ?
C2 C3 1.537(9) . ?
C2 C66 1.575(9) . ?
C3 C14 1.349(9) . ?
C3 C4 1.508(9) . ?
C4 C62 1.538(9) . ?
C4 C17 1.541(9) . ?
C4 C5 1.552(9) . ?
C5 C6 1.383(10) . ?
C5 C19 1.415(10) . ?
C6 C7 1.446(9) . ?
C7 C21 1.394(10) . ?
C7 C8 1.420(10) . ?
C8 C24 1.397(10) . ?
C8 C9 1.448(9) . ?
C9 C10 1.360(10) . ?
C10 C26 1.426(10) . ?
C10 C11 1.549(10) . ?
C11 C12 1.506(9) . ?
C11 C65 1.533(10) . ?
C11 C28 1.552(10) . ?
C12 C13 1.354(9) . ?
C13 C14 1.460(9) . ?
C13 C30 1.509(9) . ?
C14 C15 1.508(9) . ?
C15 C63 1.536(9) . ?
C15 C32 1.544(9) . ?
C15 C16 1.550(9) . ?
C16 C17 1.352(10) . ?
C16 C34 1.440(10) . ?
C17 C18 1.443(9) . ?
C18 C36 1.397(10) . ?
C18 C19 1.440(10) . ?
C19 C20 1.409(9) . ?
C20 C38 1.423(10) . ?
C20 C21 1.440(11) . ?
C21 C22 1.463(10) . ?
C22 C23 1.352(10) . ?
C22 C39 1.466(10) . ?
C23 C42 1.438(10) . ?
C23 C24 1.476(10) . ?
C24 C25 1.422(10) . ?
C25 C26 1.405(10) . ?
C25 C43 1.451(10) . ?
C26 C27 1.443(10) . ?
C27 C45 1.391(10) . ?
C27 C28 1.449(10) . ?
C28 C29 1.360(10) . ?
C29 C47 1.444(10) . ?
C29 C30 1.528(9) . ?
C30 C64 1.541(9) . ?
C30 C31 1.542(9) . ?
C31 C32 1.350(10) . ?
C31 C48 1.444(10) . ?
C32 C33 1.460(9) . ?
C33 C50 1.394(10) . ?
C33 C34 1.437(10) . ?
C34 C35 1.414(10) . ?
C35 C36 1.436(10) . ?
C35 C52 1.437(10) . ?
C36 C37 1.440(10) . ?
C37 C38 1.409(11) . ?
C37 C53 1.452(10) . ?
C38 C39 1.450(10) . ?
C39 C40 1.399(10) . ?
C40 C54 1.441(10) . ?
C40 C41 1.460(10) . ?
C41 C42 1.396(10) . ?
C41 C56 1.456(10) . ?
C42 C43 1.460(10) . ?
C43 C44 1.378(10) . ?
C44 C57 1.442(11) . ?
C44 C45 1.473(10) . ?
C45 C46 1.436(11) . ?
C46 C47 1.371(10) . ?
C46 C58 1.464(10) . ?
C47 C48 1.435(10) . ?
C48 C49 1.399(10) . ?
C49 C50 1.419(10) . ?
C49 C59 1.453(10) . ?
C50 C51 1.461(10) . ?
C51 C52 1.373(10) . ?
C51 C60 1.456(10) . ?
C52 C53 1.446(10) . ?
C53 C54 1.401(10) . ?
C54 C55 1.449(10) . ?
C55 C60 1.397(10) . ?
C55 C56 1.433(10) . ?
C56 C57 1.398(10) . ?
C57 C58 1.459(10) . ?
C58 C59 1.394(10) . ?
C59 C60 1.443(10) . ?

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
C6 C1 C9 99.6(5) . . ?
C6 C1 C61 109.0(6) . . ?
C9 C1 C61 109.7(6) . . ?
C6 C1 C2 112.0(5) . . ?
C9 C1 C2 111.8(5) . . ?
C61 C1 C2 113.8(5) . . ?
C12 C2 C3 100.6(5) . . ?
C12 C2 C1 114.6(5) . . ?
C3 C2 C1 115.1(5) . . ?
C12 C2 C66 107.3(5) . . ?
C3 C2 C66 105.6(5) . . ?
C1 C2 C66 112.5(5) . . ?
C14 C3 C4 123.5(6) . . ?
C14 C3 C2 108.7(6) . . ?
C4 C3 C2 125.9(6) . . ?
C3 C4 C62 116.5(5) . . ?
C3 C4 C17 107.6(5) . . ?
C62 C4 C17 112.8(6) . . ?
C3 C4 C5 106.5(5) . . ?
C62 C4 C5 112.3(6) . . ?
C17 C4 C5 99.6(5) . . ?
C6 C5 C19 121.0(6) . . ?
C6 C5 C4 122.8(6) . . ?
C19 C5 C4 109.8(6) . . ?
C5 C6 C7 118.4(6) . . ?
C5 C6 C1 127.2(6) . . ?
C7 C6 C1 109.5(6) . . ?
C21 C7 C8 121.2(7) . . ?
C21 C7 C6 120.9(7) . . ?
C8 C7 C6 108.5(6) . . ?
C24 C8 C7 120.4(6) . . ?
C24 C8 C9 120.2(6) . . ?
C7 C8 C9 108.8(6) . . ?
C10 C9 C8 119.7(6) . . ?
C10 C9 C1 127.1(6) . . ?
C8 C9 C1 108.9(6) . . ?
C9 C10 C26 119.9(6) . . ?
C9 C10 C11 123.3(6) . . ?
C26 C10 C11 110.3(6) . . ?
C12 C11 C65 116.0(6) . . ?
C12 C11 C10 106.1(5) . . ?
C65 C11 C10 113.6(6) . . ?
C12 C11 C28 107.0(5) . . ?
C65 C11 C28 113.3(6) . . ?
C10 C11 C28 99.3(5) . . ?
C13 C12 C11 123.5(6) . . ?
C13 C12 C2 109.3(6) . . ?
C11 C12 C2 125.8(6) . . ?
C12 C13 C14 108.8(6) . . ?
C12 C13 C30 125.8(6) . . ?
C14 C13 C30 123.1(6) . . ?
C3 C14 C13 110.2(6) . . ?
C3 C14 C15 125.4(6) . . ?
C13 C14 C15 122.7(6) . . ?
C14 C15 C63 112.2(6) . . ?
C14 C15 C32 106.7(5) . . ?
C63 C15 C32 113.8(5) . . ?
C14 C15 C16 105.9(5) . . ?
C63 C15 C16 116.0(5) . . ?
C32 C15 C16 101.3(5) . . ?
C17 C16 C34 120.2(6) . . ?
C17 C16 C15 123.1(6) . . ?
C34 C16 C15 108.8(6) . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 C4 124.1(6) . . ?
C18 C17 C4 109.8(6) . . ?
C36 C18 C19 120.4(6) . . ?
C36 C18 C17 121.2(6) . . ?
C19 C18 C17 108.1(6) . . ?
C20 C19 C5 121.4(7) . . ?
C20 C19 C18 119.1(6) . . ?
C5 C19 C18 109.5(6) . . ?
C19 C20 C38 120.5(7) . . ?
C19 C20 C21 117.8(6) . . ?
C38 C20 C21 109.1(6) . . ?
C7 C21 C20 120.3(6) . . ?
C7 C21 C22 118.2(7) . . ?
C20 C21 C22 108.4(6) . . ?
C23 C22 C21 121.5(6) . . ?
C23 C22 C39 120.2(6) . . ?
C21 C22 C39 106.1(6) . . ?
C22 C23 C42 122.0(6) . . ?
C22 C23 C24 119.7(6) . . ?
C42 C23 C24 106.6(6) . . ?
C8 C24 C25 120.4(6) . . ?
C8 C24 C23 118.9(6) . . ?
C25 C24 C23 108.6(6) . . ?
C26 C25 C24 118.0(6) . . ?
C26 C25 C43 120.4(6) . . ?
C24 C25 C43 108.8(6) . . ?
C25 C26 C10 121.7(7) . . ?
C25 C26 C27 119.3(6) . . ?
C10 C26 C27 109.3(6) . . ?
C45 C27 C26 120.7(6) . . ?
C45 C27 C28 120.1(7) . . ?
C26 C27 C28 108.0(6) . . ?
C29 C28 C27 119.7(7) . . ?
C29 C28 C11 124.0(6) . . ?
C27 C28 C11 109.9(6) . . ?
C28 C29 C47 120.2(6) . . ?
C28 C29 C30 123.5(6) . . ?
C47 C29 C30 108.8(6) . . ?
C13 C30 C29 106.1(5) . . ?
C13 C30 C64 113.1(6) . . ?
C29 C30 C64 113.9(6) . . ?
C13 C30 C31 107.3(5) . . ?
C29 C30 C31 101.9(5) . . ?
C64 C30 C31 113.5(5) . . ?
C32 C31 C48 119.9(6) . . ?
C32 C31 C30 124.2(6) . . ?
C48 C31 C30 108.7(6) . . ?
C31 C32 C33 119.6(6) . . ?
C31 C32 C15 124.9(6) . . ?
C33 C32 C15 109.2(6) . . ?
C50 C33 C34 121.2(6) . . ?
C50 C33 C32 120.5(6) . . ?
C34 C33 C32 108.3(6) . . ?
C35 C34 C33 118.4(6) . . ?
C35 C34 C16 121.0(6) . . ?
C33 C34 C16 110.2(6) . . ?
C34 C35 C36 118.2(6) . . ?
C34 C35 C52 120.4(6) . . ?
C36 C35 C52 108.3(6) . . ?
C18 C36 C35 119.4(6) . . ?
C18 C36 C37 120.4(7) . . ?
C35 C36 C37 108.2(6) . . ?
C38 C37 C36 119.1(6) . . ?
C38 C37 C53 120.6(7) . . ?
C36 C37 C53 107.9(6) . . ?
C37 C38 C20 120.5(6) . . ?
C37 C38 C39 118.9(6) . . ?
C20 C38 C39 108.0(6) . . ?
C40 C39 C38 120.6(7) . . ?
C40 C39 C22 119.1(7) . . ?
C38 C39 C22 108.5(6) . . ?
C39 C40 C54 120.2(7) . . ?
C39 C40 C41 119.6(7) . . ?
C54 C40 C41 107.6(6) . . ?
C42 C41 C56 120.4(6) . . ?
C42 C41 C40 120.0(7) . . ?
C56 C41 C40 107.7(6) . . ?
C41 C42 C23 119.1(7) . . ?
C41 C42 C43 119.2(7) . . ?
C23 C42 C43 109.0(6) . . ?
C44 C43 C25 120.2(6) . . ?
C44 C43 C42 120.5(7) . . ?
C25 C43 C42 107.0(6) . . ?
C43 C44 C57 120.2(6) . . ?
C43 C44 C45 119.9(7) . . ?
C57 C44 C45 107.7(6) . . ?
C27 C45 C46 119.5(6) . . ?
C27 C45 C44 119.5(7) . . ?
C46 C45 C44 108.1(6) . . ?
C47 C46 C45 119.8(7) . . ?
C47 C46 C58 120.2(7) . . ?
C45 C46 C58 108.3(6) . . ?
C46 C47 C48 120.1(7) . . ?
C46 C47 C29 120.6(7) . . ?
C48 C47 C29 109.5(6) . . ?
C49 C48 C47 121.1(6) . . ?
C49 C48 C31 120.9(7) . . ?
C47 C48 C31 108.9(6) . . ?
C48 C49 C50 119.1(7) . . ?
C48 C49 C59 119.1(7) . . ?
C50 C49 C59 108.5(6) . . ?
C33 C50 C49 119.8(6) . . ?
C33 C50 C51 119.5(6) . . ?
C49 C50 C51 108.8(6) . . ?
C52 C51 C60 120.8(7) . . ?
C52 C51 C50 119.6(7) . . ?
C60 C51 C50 106.7(6) . . ?
C51 C52 C35 120.9(7) . . ?
C51 C52 C53 119.7(7) . . ?
C35 C52 C53 108.1(6) . . ?
C54 C53 C52 120.6(7) . . ?
C54 C53 C37 119.6(7) . . ?
C52 C53 C37 107.5(6) . . ?
C53 C54 C40 120.2(7) . . ?
C53 C54 C55 119.4(7) . . ?
C40 C54 C55 108.2(6) . . ?
C60 C55 C56 119.7(7) . . ?
C60 C55 C54 119.9(7) . . ?
C56 C55 C54 108.5(6) . . ?
C57 C56 C55 121.0(7) . . ?
C57 C56 C41 119.1(7) . . ?
C55 C56 C41 107.9(6) . . ?
C56 C57 C44 120.6(7) . . ?
C56 C57 C58 118.8(7) . . ?
C44 C57 C58 108.4(6) . . ?
C59 C58 C57 120.5(7) . . ?
C59 C58 C46 119.8(7) . . ?
C57 C58 C46 107.5(6) . . ?
C58 C59 C60 119.5(7) . . ?
C58 C59 C49 119.8(7) . . ?
C60 C59 C49 107.7(6) . . ?
C55 C60 C59 120.5(7) . . ?
C55 C60 C51 119.6(7) . . ?
C59 C60 C51 108.3(6) . . ?