# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1545

data_global 
_publ_contact_author         
;
Leverd, Pascal C.
CEA-Saclay
SCM, B\^at. 125
91191 Gif-sur-Yvette
France
;
_publ_contact_author_phone      '16(1)69 08 54 21'
_publ_contact_author_fax        '16(1)69 08 66 40'
_publ_contact_author_email      leverd@drecam.cea.fr
_publ_requested_journal         ?
_publ_requested_coeditor_name   ?

data_struc 

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C182 H218 N10 O12' 
_chemical_formula_weight          2737.66 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'N'  'N'   0.0061   0.0033 
'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            triclinic 
_symmetry_space_group_name_H-M    'P-1'

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

_cell_length_a                    12.232(2) 
_cell_length_b                    16.072(3) 
_cell_length_c                    20.841(4) 
_cell_angle_alpha                 98.25(3) 
_cell_angle_beta                  103.53(3) 
_cell_angle_gamma                 91.77(3) 
_cell_volume                      3933.4(14) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     'all' 
_cell_measurement_theta_min       2.75 
_cell_measurement_theta_max       24.67 

_exptl_crystal_description        needle 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.12 
_exptl_crystal_size_mid           0.03 
_exptl_crystal_size_min           0.03 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.156 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1476 
_exptl_absorpt_coefficient_mu     0.072 
_exptl_absorpt_correction_type    'none' 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
Crystal-to-detector distance dx == 30 mm, 90 images recorded 
by applying a 180 scan 
on Phi in 2 increments; 
data were 88 % complete to a 2theta value of 46.3 
; 

_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'nonius CCD' 
_diffrn_measurement_method        'area detector' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         'not significant' 
_diffrn_reflns_number             23623 
_diffrn_reflns_av_R_equivalents   0.247 
_diffrn_reflns_av_sigmaI/netI     0.4046 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          2.75 
_diffrn_reflns_theta_max          24.67 
_reflns_number_total              12327 
_reflns_number_observed           3687 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement        'DENZO (Otwinowski & Minor, 1997)' 
_computing_data_reduction         'DENZO (Otwinowski & Minor, 1997)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Bruker SHELXTL, V.5, Madison/WI, 1997' 
_computing_publication_material   'Bruker SHELXTL, V.5, Madison/WI, 1997' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 52 with very negative 
F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-
factors 
wR and all goodnesses 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 observed 
criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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. 
Only oxygen atoms were considered as anisotropic. 
All the others were considered isotropic in order to keep a 
reasonable data/parameters ratio. All hydrogen atoms were 
introduced in the calculation as riding on calculated positions 
(U == 1.2 times that of the corresponding carbon atom) except 
those of the phenolic groups which were located on the 
Fourier-difference map, given a common fixed U value of 
0.06 and not refined.
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w==1/[\s^2^(Fo^2^)+(0.0872P)^2^+2.7242P] where P==(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    'see text' 
_refine_ls_hydrogen_treatment     'see text' 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          12275 
_refine_ls_number_parameters      439 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.3481 
_refine_ls_R_factor_obs           0.1212 
_refine_ls_wR_factor_all          0.3373 
_refine_ls_wR_factor_obs          0.2145 
_refine_ls_goodness_of_fit_all    0.989 
_refine_ls_goodness_of_fit_obs    1.194 
_refine_ls_restrained_S_all       1.012 
_refine_ls_restrained_S_obs       1.194 
_refine_ls_shift/esd_max          0.000 
_refine_ls_shift/esd_mean         0.000 
_refine_diff_density_max          0.308 
_refine_diff_density_min         -0.320 
_refine_diff_density_rms          0.072 

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
O6 O -0.3550(5) 0.1485(4) 0.1818(3) 0.029(2) Uani 1 d . . 
O1 O -0.3819(5) 0.2654(4) 0.2740(3) 0.030(2) Uani 1 d . . 
H6A H -0.3590 0.1390 0.1364 0.060 Uiso 1 d . . 
H1A H -0.4048 0.2316 0.2398 0.060 Uiso 1 d . . 
C1E C -0.3475(8) 0.0710(6) 0.2047(5) 0.026(2) Uiso 1 d . . 
C2E C -0.2595(7) 0.0195(6) 0.1954(4) 0.020(2) Uiso 1 d . . 
C3E C -0.2557(8) -0.0570(6) 0.2180(5) 0.027(2) Uiso 1 d . . 
H3E H -0.2003(8) -0.0924(6) 0.2097(5) 0.033 Uiso 1 calc R . 
C4E C -0.3322(8) -0.0837(6) 0.2530(5) 0.026(2) Uiso 1 d . . 
C5E C -0.4130(8) -0.0286(6) 0.2642(5) 0.027(2) Uiso 1 d . . 
H5E H -0.4639(8) -0.0443(6) 0.2879(5) 0.032 Uiso 1 calc R . 
C6E C -0.4218(8) 0.0480(6) 0.2421(5) 0.027(2) Uiso 1 d . . 
C1F C -0.4182(8) 0.2385(6) 0.3262(5) 0.030(3) Uiso 1 d . . 
C2F C -0.4845(8) 0.1639(6) 0.3195(5) 0.030(3) Uiso 1 d . . 
C3F C -0.5209(8) 0.1454(6) 0.3739(5) 0.028(2) Uiso 1 d . . 
H3F H -0.5669(8) 0.0967(6) 0.3693(5) 0.034 Uiso 1 calc R . 
C4F C -0.4911(7) 0.1969(6) 0.4352(5) 0.025(2) Uiso 1 d . . 
C5F C -0.4201(7) 0.2694(6) 0.4418(5) 0.028(2) Uiso 1 d . . 
H5F H -0.3989(7) 0.3043(6) 0.4830(5) 0.034 Uiso 1 calc R . 
C6F C -0.3801(8) 0.2907(6) 0.3882(5) 0.027(2) Uiso 1 d . . 
C7E C -0.5181(8) 0.1043(6) 0.2529(5) 0.030(3) Uiso 1 d . . 
H7E1 H -0.5373(8) 0.1371(6) 0.2167(5) 0.036 Uiso 1 calc R . 
H7E2 H -0.5843(8) 0.0689(6) 0.2520(5) 0.036 Uiso 1 calc R . 
C7F C -0.3006(7) 0.3695(6) 0.3989(5) 0.032(3) Uiso 1 d . . 
H7F1 H -0.3090(7) 0.3911(6) 0.3570(5) 0.038 Uiso 1 calc R . 
H7F2 H -0.3212(7) 0.4126(6) 0.4308(5) 0.038 Uiso 1 calc R . 
C8E C -0.3180(8) -0.1675(6) 0.2803(5) 0.030(3) Uiso 1 d . . 
C9E C -0.2395(9) -0.1476(7) 0.3517(5) 0.050(3) Uiso 1 d . . 
H9EA H -0.2285(9) -0.1987(7) 0.3705(5) 0.075 Uiso 1 calc R . 
H9EB H -0.2735(9) -0.1085(7) 0.3792(5) 0.075 Uiso 1 calc R . 
H9EC H -0.1681(9) -0.1234(7) 0.3493(5) 0.075 Uiso 1 calc R . 
C10E C -0.2653(9) -0.2337(7) 0.2371(5) 0.050(3) Uiso 1 d . . 
H10M H -0.2583(9) -0.2846(7) 0.2564(5) 0.074 Uiso 1 calc R . 
H10N H -0.1921(9) -0.2121(7) 0.2355(5) 0.074 Uiso 1 calc R . 
H10O H -0.3127(9) -0.2453(7) 0.1927(5) 0.074 Uiso 1 calc R . 
C11E C -0.4326(8) -0.2057(7) 0.2853(5) 0.041(3) Uiso 1 d . . 
H11M H -0.4219(8) -0.2580(7) 0.3024(5) 0.061 Uiso 1 calc R . 
H11N H -0.4832(8) -0.2157(7) 0.2417(5) 0.061 Uiso 1 calc R . 
H11O H -0.4638(8) -0.1672(7) 0.3147(5) 0.061 Uiso 1 calc R . 
C8F C -0.5295(8) 0.1776(6) 0.4976(5) 0.032(3) Uiso 1 d . . 
C9F C -0.4265(8) 0.1661(7) 0.5534(5) 0.041(3) Uiso 1 d . . 
H9FA H -0.4512(8) 0.1541(7) 0.5918(5) 0.062 Uiso 1 calc R . 
H9FB H -0.3780(8) 0.2168(7) 0.5653(5) 0.062 Uiso 1 calc R . 
H9FC H -0.3861(8) 0.1201(7) 0.5380(5) 0.062 Uiso 1 calc R . 
C10F C -0.5947(8) 0.2522(7) 0.5222(5) 0.040(3) Uiso 1 d . . 
H10P H -0.6590(8) 0.2593(7) 0.4873(5) 0.060 Uiso 1 calc R . 
H10Q H -0.5461(8) 0.3029(7) 0.5339(5) 0.060 Uiso 1 calc R . 
H10R H -0.6195(8) 0.2406(7) 0.5606(5) 0.060 Uiso 1 calc R . 
C11F C -0.6099(8) 0.0969(7) 0.4815(5) 0.042(3) Uiso 1 d . . 
H11P H -0.6745(8) 0.1035(7) 0.4467(5) 0.063 Uiso 1 calc R . 
H11Q H -0.6338(8) 0.0879(7) 0.5208(5) 0.063 Uiso 1 calc R . 
H11R H -0.5711(8) 0.0494(7) 0.4670(5) 0.063 Uiso 1 calc R . 
N1 N -0.0370(7) 0.0674(6) 0.3821(4) 0.043(2) Uiso 1 d . . 
C11 C -0.1437(9) 0.0844(7) 0.3739(6) 0.046(3) Uiso 1 d . . 
H11 H -0.1899(9) 0.0735(7) 0.3309(6) 0.056 Uiso 1 calc R . 
C12 C -0.1912(9) 0.1176(7) 0.4255(5) 0.037(3) Uiso 1 d . . 
H12 H -0.2666(9) 0.1298(7) 0.4173(5) 0.045 Uiso 1 calc R . 
C13 C -0.1237(9) 0.1318(7) 0.4888(6) 0.050(3) Uiso 1 d . . 
H13 H -0.1531(9) 0.1536(7) 0.5246(6) 0.060 Uiso 1 calc R . 
C14 C -0.0128(10) 0.1140(7) 0.4995(6) 0.057(4) Uiso 1 d . . 
H14 H 0.0350(10) 0.1228(7) 0.5421(6) 0.068 Uiso 1 calc R . 
C15 C 0.0243(10) 0.0824(7) 0.4441(6) 0.049(3) Uiso 1 d . . 
H15 H 0.0997(10) 0.0703(7) 0.4510(6) 0.058 Uiso 1 calc R . 
N3 N -0.2955(7) 0.5041(6) 0.2153(4) 0.043(2) Uiso 1 d . . 
C31 C -0.3948(9) 0.5134(7) 0.1736(5) 0.044(3) Uiso 1 d . . 
H31 H -0.4232(9) 0.5665(7) 0.1769(5) 0.053 Uiso 1 calc R . 
C32 C -0.4569(10) 0.4515(8) 0.1270(6) 0.057(4) Uiso 1 d . . 
H32 H -0.5262(10) 0.4616(8) 0.1005(6) 0.068 Uiso 1 calc R . 
C33 C -0.4145(9) 0.3733(8) 0.1202(6) 0.050(3) Uiso 1 d . . 
H33 H -0.4557(9) 0.3292(8) 0.0893(6) 0.060 Uiso 1 calc R . 
C34 C -0.3117(9) 0.3607(8) 0.1589(5) 0.047(3) Uiso 1 d . . 
H34 H -0.2808(9) 0.3087(8) 0.1538(5) 0.057 Uiso 1 calc R . 
C35 C -0.2554(9) 0.4257(7) 0.2052(5) 0.045(3) Uiso 1 d . . 
H35 H -0.1855(9) 0.4164(7) 0.2315(5) 0.054 Uiso 1 calc R . 
N4 N -0.4105(7) 0.1269(5) 0.0541(4) 0.033(2) Uiso 1 d . . 
C41 C -0.5204(8) 0.1082(6) 0.0274(5) 0.036(3) Uiso 1 d . . 
H41 H -0.5674(8) 0.1050(6) 0.0563(5) 0.043 Uiso 1 calc R . 
C42 C -0.5679(9) 0.0933(6) -0.0396(5) 0.036(3) Uiso 1 d . . 
H42 H -0.6454(9) 0.0822(6) -0.0555(5) 0.043 Uiso 1 calc R . 
C43 C -0.4982(8) 0.0952(6) -0.0841(5) 0.035(3) Uiso 1 d . . 
H43 H -0.5278(8) 0.0856(6) -0.1300(5) 0.042 Uiso 1 calc R . 
C44 C -0.3825(9) 0.1120(7) -0.0568(5) 0.039(3) Uiso 1 d . . 
H44 H -0.3329(9) 0.1117(7) -0.0845(5) 0.047 Uiso 1 calc R . 
C45 C -0.3429(8) 0.1291(6) 0.0120(5) 0.035(3) Uiso 1 d . . 
H45 H -0.2663(8) 0.1427(6) 0.0298(5) 0.042 Uiso 1 calc R . 
N5 N 0.4168(8) -0.3461(6) 0.1237(5) 0.056(3) Uiso 1 d . . 
C51 C 0.3453(9) -0.3646(7) 0.1590(6) 0.051(3) Uiso 1 d . . 
H51 H 0.3757(9) -0.3817(7) 0.1999(6) 0.061 Uiso 1 calc R . 
C52 C 0.2283(9) -0.3608(7) 0.1408(5) 0.042(3) Uiso 1 d . . 
H52 H 0.1838(9) -0.3729(7) 0.1693(5) 0.051 Uiso 1 calc R . 
C53 C 0.1813(9) -0.3388(7) 0.0800(5) 0.047(3) Uiso 1 d . . 
H53 H 0.1037(9) -0.3373(7) 0.0649(5) 0.056 Uiso 1 calc R . 
C54 C 0.2537(9) -0.3188(7) 0.0417(6) 0.045(3) Uiso 1 d . . 
H54 H 0.2252(9) -0.3022(7) 0.0003(6) 0.054 Uiso 1 calc R . 
C55 C 0.3683(9) -0.3234(7) 0.0650(6) 0.049(3) Uiso 1 d . . 
H55 H 0.4148(9) -0.3099(7) 0.0380(6) 0.058 Uiso 1 calc R . 
O2 O -0.1607(5) 0.2851(4) 0.3154(3) 0.034(2) Uani 1 d . . 
O3 O -0.0487(5) 0.2858(4) 0.2230(3) 0.027(2) Uani 1 d . . 
O4 O -0.0711(5) 0.2271(4) 0.0944(3) 0.031(2) Uani 1 d . . 
O5 O 0.1596(5) 0.0319(4) -0.0369(3) 0.032(2) Uani 1 d . . 
H2A H -0.2419 0.2936 0.2992 0.060 Uiso 1 d . . 
H3A H -0.0888 0.2833 0.2529 0.060 Uiso 1 d . . 
H4A H -0.0803 0.2579 0.1273 0.060 Uiso 1 d . . 
H5A H 0.1480 0.0566 -0.0022 0.060 Uiso 1 d . . 
C1AA C -0.1131(8) 0.3122(6) 0.3827(5) 0.029(3) Uiso 1 d . . 
C2AA C -0.1788(8) 0.3511(6) 0.4245(5) 0.028(2) Uiso 1 d . . 
C3AA C -0.1238(8) 0.3765(6) 0.4911(5) 0.031(3) Uiso 1 d . . 
H3AB H -0.1653(8) 0.4024(6) 0.5195(5) 0.037 Uiso 1 calc R . 
C4AA C -0.0111(8) 0.3660(6) 0.5181(5) 0.029(2) Uiso 1 d . . 
C5AA C 0.0502(8) 0.3286(6) 0.4732(5) 0.029(2) Uiso 1 d . . 
H5AB H 0.1265(8) 0.3217(6) 0.4890(5) 0.034 Uiso 1 calc R . 
C6AA C -0.0004(8) 0.3020(6) 0.4063(5) 0.027(2) Uiso 1 d . . 
C1BA C 0.0497(8) 0.3358(6) 0.2549(5) 0.029(3) Uiso 1 d . . 
C2BA C 0.1082(8) 0.3268(6) 0.3184(5) 0.026(2) Uiso 1 d . . 
C3BA C 0.2080(8) 0.3790(6) 0.3468(5) 0.031(3) Uiso 1 d . . 
H3BA H 0.2484(8) 0.3748(6) 0.3898(5) 0.037 Uiso 1 calc R . 
C4BA C 0.2482(7) 0.4376(6) 0.3113(5) 0.024(2) Uiso 1 d . . 
C5BA C 0.1848(8) 0.4417(6) 0.2471(5) 0.031(3) Uiso 1 d . . 
H5BA H 0.2099(8) 0.4796(6) 0.2230(5) 0.038 Uiso 1 calc R . 
C6BA C 0.0865(8) 0.3925(6) 0.2174(5) 0.026(2) Uiso 1 d . . 
C1CA C 0.0014(8) 0.2681(7) 0.0654(5) 0.031(3) Uiso 1 d . . 
C2CA C 0.0453(7) 0.3504(6) 0.0889(5) 0.023(2) Uiso 1 d . . 
C3CA C 0.1132(8) 0.3872(7) 0.0525(5) 0.033(3) Uiso 1 d . . 
H3CA H 0.1436(8) 0.4423(7) 0.0673(5) 0.040 Uiso 1 calc R . 
C4CA C 0.1355(7) 0.3423(6) -0.0053(5) 0.026(2) Uiso 1 d . . 
C5CA C 0.0889(8) 0.2604(6) -0.0254(5) 0.033(3) Uiso 1 d . . 
H5CA H 0.1026(8) 0.2300(6) -0.0639(5) 0.039 Uiso 1 calc R . 
C6CA C 0.0228(7) 0.2214(6) 0.0091(5) 0.023(2) Uiso 1 d . . 
C1DA C 0.0745(8) 0.0444(6) -0.0899(5) 0.026(2) Uiso 1 d . . 
C2DA C -0.0166(7) 0.0931(6) -0.0838(5) 0.024(2) Uiso 1 d . . 
C3DA C -0.0928(8) 0.1087(6) -0.1397(5) 0.028(2) Uiso 1 d . . 
H3DA H -0.1502(8) 0.1439(6) -0.1350(5) 0.033 Uiso 1 calc R . 
C4DA C -0.0857(7) 0.0725(6) -0.2041(5) 0.023(2) Uiso 1 d . . 
C5DA C 0.0014(8) 0.0195(6) -0.2088(5) 0.032(3) Uiso 1 d . . 
H5DA H 0.0052(8) -0.0074(6) -0.2507(5) 0.038 Uiso 1 calc R . 
C6DA C 0.0811(8) 0.0056(6) -0.1540(5) 0.025(2) Uiso 1 d . . 
C7AA C 0.0706(8) 0.2652(6) 0.3585(5) 0.032(3) Uiso 1 d . . 
H7AA H 0.1369(8) 0.2432(6) 0.3844(5) 0.038 Uiso 1 calc R . 
H7AB H 0.0270(8) 0.2182(6) 0.3278(5) 0.038 Uiso 1 calc R . 
C7BA C 0.0180(8) 0.4036(6) 0.1489(5) 0.030(3) Uiso 1 d . . 
H7BA H 0.0271(8) 0.4624(6) 0.1441(5) 0.036 Uiso 1 calc R . 
H7BB H -0.0609(8) 0.3915(6) 0.1473(5) 0.036 Uiso 1 calc R . 
C7CA C -0.0306(8) 0.1343(6) -0.0158(5) 0.032(3) Uiso 1 d . . 
H7CA H -0.1106(8) 0.1358(6) -0.0180(5) 0.038 Uiso 1 calc R . 
H7CB H 0.0003(8) 0.0986(6) 0.0168(5) 0.038 Uiso 1 calc R . 
C7DA C 0.1729(7) -0.0531(6) -0.1613(5) 0.030(3) Uiso 1 d . . 
H7DA H 0.1385(7) -0.1066(6) -0.1870(5) 0.036 Uiso 1 calc R . 
H7DB H 0.2119(7) -0.0637(6) -0.1173(5) 0.036 Uiso 1 calc R . 
C8AA C 0.0434(8) 0.3910(6) 0.5931(5) 0.031(3) Uiso 1 d . . 
C9AA C 0.0047(8) 0.4766(6) 0.6178(5) 0.039(3) Uiso 1 d . . 
H9AD H 0.0261(8) 0.5179(6) 0.5932(5) 0.059 Uiso 1 calc R . 
H9AE H 0.0395(8) 0.4928(6) 0.6645(5) 0.059 Uiso 1 calc R . 
H9AF H -0.0757(8) 0.4729(6) 0.6112(5) 0.059 Uiso 1 calc R . 
C10G C 0.1741(8) 0.3993(7) 0.6079(5) 0.043(3) Uiso 1 d . . 
H10S H 0.2012(8) 0.3463(7) 0.5929(5) 0.064 Uiso 1 calc R . 
H10T H 0.2048(8) 0.4149(7) 0.6550(5) 0.064 Uiso 1 calc R . 
H10U H 0.1971(8) 0.4417(7) 0.5848(5) 0.064 Uiso 1 calc R . 
C11G C 0.0097(8) 0.3246(7) 0.6320(5) 0.042(3) Uiso 1 d . . 
H11S H 0.0343(8) 0.2710(7) 0.6163(5) 0.063 Uiso 1 calc R . 
H11T H -0.0707(8) 0.3206(7) 0.6255(5) 0.063 Uiso 1 calc R . 
H11U H 0.0445(8) 0.3405(7) 0.6787(5) 0.063 Uiso 1 calc R . 
C8BA C 0.3564(8) 0.4936(6) 0.3426(5) 0.030(3) Uiso 1 d . . 
C9BA C 0.4117(8) 0.4812(7) 0.4140(5) 0.043(3) Uiso 1 d . . 
H9BD H 0.4787(8) 0.5180(7) 0.4306(5) 0.064 Uiso 1 calc R . 
H9BE H 0.4308(8) 0.4238(7) 0.4143(5) 0.064 Uiso 1 calc R . 
H9BF H 0.3602(8) 0.4940(7) 0.4418(5) 0.064 Uiso 1 calc R . 
C10H C 0.4427(8) 0.4724(7) 0.2989(5) 0.041(3) Uiso 1 d . . 
H10V H 0.4098(8) 0.4798(7) 0.2537(5) 0.061 Uiso 1 calc R . 
H10W H 0.4619(8) 0.4151(7) 0.2999(5) 0.061 Uiso 1 calc R . 
H10X H 0.5095(8) 0.5094(7) 0.3163(5) 0.061 Uiso 1 calc R . 
C11H C 0.3298(9) 0.5865(7) 0.3427(5) 0.045(3) Uiso 1 d . . 
H11V H 0.2950(9) 0.5950(7) 0.2981(5) 0.067 Uiso 1 calc R . 
H11W H 0.3984(9) 0.6217(7) 0.3591(5) 0.067 Uiso 1 calc R . 
H11X H 0.2795(9) 0.6007(7) 0.3711(5) 0.067 Uiso 1 calc R . 
C8CA C 0.2017(8) 0.3832(7) -0.0495(5) 0.035(3) Uiso 1 d . . 
C9CA C 0.1335(8) 0.3703(7) -0.1222(5) 0.042(3) Uiso 1 d . . 
H9CD H 0.1149(8) 0.3113(7) -0.1377(5) 0.063 Uiso 1 calc R . 
H9CE H 0.1775(8) 0.3923(7) -0.1494(5) 0.063 Uiso 1 calc R . 
H9CF H 0.0655(8) 0.3994(7) -0.1252(5) 0.063 Uiso 1 calc R . 
C10I C 0.2304(8) 0.4762(6) -0.0258(5) 0.041(3) Uiso 1 d . . 
H10Y H 0.2731(8) 0.4849(6) 0.0198(5) 0.061 Uiso 1 calc R . 
H10Z H 0.1622(8) 0.5050(6) -0.0290(5) 0.061 Uiso 1 calc R . 
H10Z H 0.2742(8) 0.4979(6) -0.0531(5) 0.061 Uiso 1 calc R . 
C11I C 0.3116(8) 0.3362(7) -0.0470(5) 0.040(3) Uiso 1 d . . 
H11Y H 0.2927(8) 0.2771(7) -0.0621(5) 0.061 Uiso 1 calc R . 
H11Z H 0.3568(8) 0.3445(7) -0.0020(5) 0.061 Uiso 1 calc R . 
H11Z H 0.3531(8) 0.3581(7) -0.0754(5) 0.061 Uiso 1 calc R . 
C8DA C -0.1636(8) 0.0946(6) -0.2674(5) 0.029(2) Uiso 1 d . . 
C9DA C -0.2677(9) 0.1376(7) -0.2539(6) 0.053(3) Uiso 1 d . . 
H9DD H -0.3092(9) 0.1013(7) -0.2339(6) 0.079 Uiso 1 calc R . 
H9DE H -0.3147(9) 0.1487(7) -0.2952(6) 0.079 Uiso 1 calc R . 
H9DF H -0.2445(9) 0.1897(7) -0.2241(6) 0.079 Uiso 1 calc R . 
C10J C -0.2087(9) 0.0167(7) -0.3183(6) 0.053(3) Uiso 1 d . . 
H10Z H -0.2484(9) -0.0214(7) -0.2988(6) 0.079 Uiso 1 calc R . 
H10Z H -0.1471(9) -0.0105(7) -0.3318(6) 0.079 Uiso 1 calc R . 
H10Z H -0.2591(9) 0.0327(7) -0.3566(6) 0.079 Uiso 1 calc R . 
C11J C -0.1018(9) 0.1536(8) -0.2986(6) 0.060(4) Uiso 1 d . . 
H11Z H -0.0729(9) 0.2031(8) -0.2667(6) 0.090 Uiso 1 calc R . 
H11Z H -0.1525(9) 0.1692(8) -0.3369(6) 0.090 Uiso 1 calc R . 
H11Z H -0.0404(9) 0.1260(8) -0.3121(6) 0.090 Uiso 1 calc R . 
N2 N 0.2193(6) 0.1339(5) 0.0897(4) 0.033(2) Uiso 1 d . . 
C21A C 0.1819(8) 0.1143(7) 0.1412(5) 0.034(3) Uiso 1 d . . 
H21A H 0.1388(8) 0.0639(7) 0.1354(5) 0.041 Uiso 1 calc R . 
C22A C 0.2036(8) 0.1637(6) 0.2013(5) 0.031(3) Uiso 1 d . . 
H22A H 0.1736(8) 0.1482(6) 0.2353(5) 0.037 Uiso 1 calc R . 
C23A C 0.2714(8) 0.2384(6) 0.2123(5) 0.033(3) Uiso 1 d . . 
H23A H 0.2895(8) 0.2725(6) 0.2538(5) 0.039 Uiso 1 calc R . 
C24A C 0.3105(8) 0.2600(7) 0.1597(5) 0.035(3) Uiso 1 d . . 
H24A H 0.3546(8) 0.3098(7) 0.1647(5) 0.043 Uiso 1 calc R . 
C25A C 0.2830(7) 0.2064(6) 0.0992(5) 0.028(2) Uiso 1 d . . 
H25A H 0.3096(7) 0.2210(6) 0.0638(5) 0.034 Uiso 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 
O6 0.027(4) 0.033(5) 0.027(4) 0.008(3) 0.008(3) 0.007(3) 
O1 0.027(4) 0.042(5) 0.021(4) 0.007(3) 0.006(3) 0.005(3) 
O2 0.026(4) 0.053(5) 0.022(4) 0.002(4) 0.006(3) 0.007(4) 
O3 0.022(4) 0.032(4) 0.029(4) 0.006(3) 0.008(3) 0.001(3) 
O4 0.026(4) 0.033(5) 0.037(4) 0.002(4) 0.017(3) 0.004(3) 
O5 0.022(4) 0.045(5) 0.031(4) 0.010(4) 0.009(3) 0.009(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 
O6 C1E 1.394(11) . ? 
O1 C1F 1.385(10) . ? 
C1E C6E 1.402(12) . ? 
C1E C2E 1.409(12) . ? 
C2E C3E 1.376(12) . ? 
C2E C7DA 1.532(11) 2 ? 
C3E C4E 1.406(11) . ? 
C4E C5E 1.385(12) . ? 
C4E C8E 1.536(13) . ? 
C5E C6E 1.373(12) . ? 
C6E C7E 1.544(12) . ? 
C1F C2F 1.397(13) . ? 
C1F C6F 1.405(12) . ? 
C2F C3F 1.378(12) . ? 
C2F C7E 1.531(12) . ? 
C3F C4F 1.382(12) . ? 
C4F C5F 1.402(12) . ? 
C4F C8F 1.548(12) . ? 
C5F C6F 1.401(12) . ? 
C6F C7F 1.530(12) . ? 
C7F C2AA 1.514(12) . ? 
C8E C11E 1.544(12) . ? 
C8E C10E 1.548(13) . ? 
C8E C9E 1.553(13) . ? 
C8F C9F 1.538(13) . ? 
C8F C11F 1.551(13) . ? 
C8F C10F 1.553(13) . ? 
N1 C15 1.318(13) . ? 
N1 C11 1.318(12) . ? 
C11 C12 1.387(13) . ? 
C12 C13 1.366(14) . ? 
C13 C14 1.368(14) . ? 
C14 C15 1.374(14) . ? 
N3 C31 1.345(13) . ? 
N3 C35 1.372(13) . ? 
C31 C32 1.357(14) . ? 
C32 C33 1.376(15) . ? 
C33 C34 1.364(14) . ? 
C34 C35 1.361(14) . ? 
N4 C41 1.336(11) . ? 
N4 C45 1.342(11) . ? 
C41 C42 1.364(13) . ? 
C42 C43 1.402(12) . ? 
C43 C44 1.397(13) . ? 
C44 C45 1.387(13) . ? 
N5 C51 1.319(12) . ? 
N5 C55 1.336(13) . ? 
C51 C52 1.398(14) . ? 
C52 C53 1.365(14) . ? 
C53 C54 1.382(13) . ? 
C54 C55 1.380(14) . ? 
O2 C1AA 1.386(11) . ? 
O3 C1BA 1.397(10) . ? 
O4 C1CA 1.384(10) . ? 
O5 C1DA 1.372(11) . ? 
C1AA C6AA 1.375(12) . ? 
C1AA C2AA 1.414(12) . ? 
C2AA C3AA 1.389(12) . ? 
C3AA C4AA 1.386(12) . ? 
C4AA C5AA 1.412(12) . ? 
C4AA C8AA 1.538(13) . ? 
C5AA C6AA 1.385(12) . ? 
C6AA C7AA 1.538(12) . ? 
C1BA C2BA 1.379(13) . ? 
C1BA C6BA 1.410(12) . ? 
C2BA C3BA 1.414(12) . ? 
C2BA C7AA 1.510(12) . ? 
C3BA C4BA 1.420(12) . ? 
C4BA C5BA 1.394(13) . ? 
C4BA C8BA 1.530(12) . ? 
C5BA C6BA 1.380(12) . ? 
C6BA C7BA 1.516(13) . ? 
C1CA C6CA 1.384(12) . ? 
C1CA C2CA 1.388(13) . ? 
C2CA C3CA 1.417(12) . ? 
C2CA C7BA 1.520(12) . ? 
C3CA C4CA 1.401(12) . ? 
C4CA C5CA 1.384(13) . ? 
C4CA C8CA 1.557(12) . ? 
C5CA C6CA 1.391(12) . ? 
C6CA C7CA 1.495(12) . ? 
C1DA C2DA 1.399(12) . ? 
C1DA C6DA 1.413(12) . ? 
C2DA C3DA 1.371(12) . ? 
C2DA C7CA 1.526(12) . ? 
C3DA C4DA 1.407(12) . ? 
C4DA C5DA 1.397(12) . ? 
C4DA C8DA 1.531(13) . ? 
C5DA C6DA 1.367(12) . ? 
C6DA C7DA 1.511(12) . ? 
C7DA C2E 1.532(11) 2 ? 
C8AA C9AA 1.527(13) . ? 
C8AA C11G 1.531(13) . ? 
C8AA C10G 1.553(12) . ? 
C8BA C9BA 1.526(13) . ? 
C8BA C11H 1.537(13) . ? 
C8BA C10H 1.564(12) . ? 
C8CA C10I 1.509(13) . ? 
C8CA C9CA 1.531(13) . ? 
C8CA C11I 1.557(13) . ? 
C8DA C11J 1.501(13) . ? 
C8DA C10J 1.516(13) . ? 
C8DA C9DA 1.532(13) . ? 
N2 C21A 1.335(11) . ? 
N2 C25A 1.344(11) . ? 
C21A C22A 1.348(12) . ? 
C22A C23A 1.398(12) . ? 
C23A C24A 1.376(12) . ? 
C24A C25A 1.385(13) . ? 

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 
O6 C1E C6E 119.5(8) . . ? 
O6 C1E C2E 120.2(8) . . ? 
C6E C1E C2E 120.0(9) . . ? 
C3E C2E C1E 118.5(8) . . ? 
C3E C2E C7DA 124.0(8) . 2 ? 
C1E C2E C7DA 117.5(8) . 2 ? 
C2E C3E C4E 122.7(9) . . ? 
C5E C4E C3E 116.5(9) . . ? 
C5E C4E C8E 123.8(8) . . ? 
C3E C4E C8E 119.6(9) . . ? 
C6E C5E C4E 123.4(9) . . ? 
C5E C6E C1E 118.6(9) . . ? 
C5E C6E C7E 120.7(8) . . ? 
C1E C6E C7E 120.4(9) . . ? 
O1 C1F C2F 123.6(9) . . ? 
O1 C1F C6F 114.9(8) . . ? 
C2F C1F C6F 121.5(9) . . ? 
C3F C2F C1F 118.7(9) . . ? 
C3F C2F C7E 120.3(9) . . ? 
C1F C2F C7E 121.0(8) . . ? 
C2F C3F C4F 122.1(9) . . ? 
C3F C4F C5F 118.3(8) . . ? 
C3F C4F C8F 123.5(8) . . ? 
C5F C4F C8F 118.2(8) . . ? 
C6F C5F C4F 121.8(9) . . ? 
C5F C6F C1F 117.3(9) . . ? 
C5F C6F C7F 119.3(9) . . ? 
C1F C6F C7F 123.3(8) . . ? 
C2F C7E C6E 111.5(8) . . ? 
C2AA C7F C6F 111.7(8) . . ? 
C4E C8E C11E 110.7(8) . . ? 
C4E C8E C10E 112.9(8) . . ? 
C11E C8E C10E 108.4(8) . . ? 
C4E C8E C9E 106.9(8) . . ? 
C11E C8E C9E 108.6(8) . . ? 
C10E C8E C9E 109.2(8) . . ? 
C9F C8F C4F 110.1(7) . . ? 
C9F C8F C11F 108.8(9) . . ? 
C4F C8F C11F 111.7(8) . . ? 
C9F C8F C10F 109.6(8) . . ? 
C4F C8F C10F 108.9(8) . . ? 
C11F C8F C10F 107.6(8) . . ? 
C15 N1 C11 115.6(10) . . ? 
N1 C11 C12 124.0(11) . . ? 
C13 C12 C11 117.9(11) . . ? 
C12 C13 C14 119.9(11) . . ? 
C13 C14 C15 116.5(12) . . ? 
N1 C15 C14 126.1(11) . . ? 
C31 N3 C35 114.4(10) . . ? 
N3 C31 C32 125.2(12) . . ? 
C31 C32 C33 118.1(12) . . ? 
C34 C33 C32 119.7(12) . . ? 
C35 C34 C33 118.7(12) . . ? 
C34 C35 N3 123.9(11) . . ? 
C41 N4 C45 117.5(9) . . ? 
N4 C41 C42 124.1(9) . . ? 
C41 C42 C43 118.9(10) . . ? 
C44 C43 C42 117.6(10) . . ? 
C45 C44 C43 119.0(9) . . ? 
N4 C45 C44 122.8(10) . . ? 
C51 N5 C55 114.3(10) . . ? 
N5 C51 C52 126.2(12) . . ? 
C53 C52 C51 118.0(10) . . ? 
C52 C53 C54 117.4(11) . . ? 
C55 C54 C53 119.8(11) . . ? 
N5 C55 C54 124.3(11) . . ? 
C6AA C1AA O2 117.7(8) . . ? 
C6AA C1AA C2AA 121.8(9) . . ? 
O2 C1AA C2AA 120.4(9) . . ? 
C3AA C2AA C1AA 116.3(9) . . ? 
C3AA C2AA C7F 120.6(8) . . ? 
C1AA C2AA C7F 123.0(9) . . ? 
C4AA C3AA C2AA 124.5(9) . . ? 
C3AA C4AA C5AA 116.3(9) . . ? 
C3AA C4AA C8AA 122.1(8) . . ? 
C5AA C4AA C8AA 121.7(9) . . ? 
C6AA C5AA C4AA 121.7(9) . . ? 
C1AA C6AA C5AA 119.4(9) . . ? 
C1AA C6AA C7AA 120.5(9) . . ? 
C5AA C6AA C7AA 120.0(9) . . ? 
C2BA C1BA O3 121.0(8) . . ? 
C2BA C1BA C6BA 123.0(9) . . ? 
O3 C1BA C6BA 116.0(9) . . ? 
C1BA C2BA C3BA 117.4(9) . . ? 
C1BA C2BA C7AA 123.4(9) . . ? 
C3BA C2BA C7AA 119.1(9) . . ? 
C2BA C3BA C4BA 121.7(9) . . ? 
C5BA C4BA C3BA 117.1(9) . . ? 
C5BA C4BA C8BA 121.7(8) . . ? 
C3BA C4BA C8BA 121.2(9) . . ? 
C6BA C5BA C4BA 123.3(9) . . ? 
C5BA C6BA C1BA 117.4(9) . . ? 
C5BA C6BA C7BA 120.6(9) . . ? 
C1BA C6BA C7BA 121.8(9) . . ? 
C6CA C1CA O4 114.3(9) . . ? 
C6CA C1CA C2CA 122.5(9) . . ? 
O4 C1CA C2CA 123.1(9) . . ? 
C1CA C2CA C3CA 117.8(9) . . ? 
C1CA C2CA C7BA 122.9(8) . . ? 
C3CA C2CA C7BA 119.2(9) . . ? 
C4CA C3CA C2CA 121.4(9) . . ? 
C5CA C4CA C3CA 117.5(9) . . ? 
C5CA C4CA C8CA 119.8(9) . . ? 
C3CA C4CA C8CA 122.5(9) . . ? 
C4CA C5CA C6CA 123.2(10) . . ? 
C1CA C6CA C5CA 117.7(9) . . ? 
C1CA C6CA C7CA 120.4(8) . . ? 
C5CA C6CA C7CA 121.8(9) . . ? 
O5 C1DA C2DA 124.0(9) . . ? 
O5 C1DA C6DA 117.0(8) . . ? 
C2DA C1DA C6DA 119.0(9) . . ? 
C3DA C2DA C1DA 120.3(9) . . ? 
C3DA C2DA C7CA 118.0(8) . . ? 
C1DA C2DA C7CA 121.6(9) . . ? 
C2DA C3DA C4DA 121.3(9) . . ? 
C5DA C4DA C3DA 117.4(9) . . ? 
C5DA C4DA C8DA 120.2(8) . . ? 
C3DA C4DA C8DA 122.2(9) . . ? 
C6DA C5DA C4DA 122.5(9) . . ? 
C5DA C6DA C1DA 119.3(9) . . ? 
C5DA C6DA C7DA 120.7(9) . . ? 
C1DA C6DA C7DA 120.0(9) . . ? 
C2BA C7AA C6AA 114.8(8) . . ? 
C6BA C7BA C2CA 117.2(8) . . ? 
C6CA C7CA C2DA 116.4(8) . . ? 
C6DA C7DA C2E 114.0(8) . 2 ? 
C9AA C8AA C11G 109.9(8) . . ? 
C9AA C8AA C4AA 109.2(9) . . ? 
C11G C8AA C4AA 110.1(8) . . ? 
C9AA C8AA C10G 107.4(8) . . ? 
C11G C8AA C10G 108.1(8) . . ? 
C4AA C8AA C10G 112.1(8) . . ? 
C9BA C8BA C4BA 113.7(8) . . ? 
C9BA C8BA C11H 108.7(9) . . ? 
C4BA C8BA C11H 109.2(8) . . ? 
C9BA C8BA C10H 108.0(8) . . ? 
C4BA C8BA C10H 108.3(8) . . ? 
C11H C8BA C10H 108.9(8) . . ? 
C10I C8CA C9CA 108.9(9) . . ? 
C10I C8CA C11I 109.9(8) . . ? 
C9CA C8CA C11I 107.8(8) . . ? 
C10I C8CA C4CA 112.6(8) . . ? 
C9CA C8CA C4CA 110.4(8) . . ? 
C11I C8CA C4CA 107.1(8) . . ? 
C11J C8DA C10J 108.9(9) . . ? 
C11J C8DA C4DA 110.3(8) . . ? 
C10J C8DA C4DA 111.7(9) . . ? 
C11J C8DA C9DA 107.4(9) . . ? 
C10J C8DA C9DA 105.6(8) . . ? 
C4DA C8DA C9DA 112.7(8) . . ? 
C21A N2 C25A 117.6(9) . . ? 
N2 C21A C22A 123.4(10) . . ? 
C21A C22A C23A 119.6(9) . . ? 
C24A C23A C22A 117.9(10) . . ? 
C23A C24A C25A 118.9(10) . . ? 
N2 C25A C24A 122.6(9) . . ? 


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


#================================
data_struc2
# 1. SUBMISSION DETAILS

_publ_contact_author         
;
Leverd, Pascal C.
CEA-Saclay
SCM, B\^at. 125
91191 Gif-sur-Yvette
France
;
_publ_contact_author_phone      '16(1)69 08 54 21'
_publ_contact_author_fax        '16(1)69 08 66 40'
_publ_contact_author_email      leverd@drecam.cea.fr
_publ_requested_journal         ?
_publ_requested_coeditor_name   ?



_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C199 H247 N15 O26 U4' 
_chemical_formula_weight          4215.22 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'N'  'N'   0.0061   0.0033 
'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' 
'U'  'U'  -9.6767   9.6646 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    'P -1'

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

_cell_length_a                    10.099(2) 
_cell_length_b                    22.133(4) 
_cell_length_c                    25.109(5) 
_cell_angle_alpha                 114.39(3) 
_cell_angle_beta                  94.07(3) 
_cell_angle_gamma                 97.50(3) 
_cell_volume                      5018.9(17) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     'all'
_cell_measurement_theta_min       2.25
_cell_measurement_theta_max       20.63

_exptl_crystal_description        'platelet'
_exptl_crystal_colour             'red'
_exptl_crystal_size_max           0.06
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_min           0.03
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.395 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2120 
_exptl_absorpt_coefficient_mu     3.283 
_exptl_absorpt_correction_type    'none'
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
crystal-to-detector distance dx == 40 mm, 90 images recorded
by applying a 180 scan on Phi in 2 increments;
data were 75 % complete to a 2 theta value of 40).
; 

_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'nonius CCD'
_diffrn_measurement_method        'area detector'
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         'not significant'
_diffrn_reflns_number             16796 
_diffrn_reflns_av_R_equivalents   0.214
_diffrn_reflns_av_sigmaI/netI     0.3178 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          2.25 
_diffrn_reflns_theta_max          20.63 
_reflns_number_total              9436 
_reflns_number_observed           3687 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement        'DENZO (Otwinowski & Minor, 1997)' 
_computing_data_reduction         'DENZO (Otwinowski & Minor, 1997)' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Bruker SHELXTL, V.5, Madison/WI, 1997'
_computing_publication_material   'Bruker SHELXTL, V.5, Madison/WI, 1997' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 52 with very negative 
F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-
factors 
wR and all goodnesses 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 observed 
criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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. 
Only uranium and oxygen atoms were considered as anisotropic. 
All the others were considered
isotropic in order to keep a reasonable data/parameters ratio.
For the same reason, all aromatic rings of the calixarene core
or of the solvated pyridine molecules were constrained to regular 
hexagons and the atoms of four out of the five solvent molecules
were imposed a common U value. The [HNEt3]+ cation was unequivocally
found in the Fourier-difference maps but kept on diverging after a
few cycles of refinement. It was therefore refined three times to a
stable common U value and then fixed. One of the solvent molecule
found in the last Fourier maps was found to be statistically disordered 
and had to be refined with an occupancy factor of 0.5. Hydrogen atoms
were introduced in the calculation as riding on calculated positions 
(U == 1.2 times that of the corresponding carbon atom). Introduction 
of the hydrogen atoms on four of the five pyridine led to no improvement
of the R1 value hence they were left out of the calculation.
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w==1/[\s^2^(Fo^2^)+(0.0905P)^2^+161.1434P] where P==(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    'see text' 
_refine_ls_hydrogen_treatment     'see text'
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          9384 
_refine_ls_number_parameters      375 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.3007 
_refine_ls_R_factor_obs           0.1397 
_refine_ls_wR_factor_all          0.3604 
_refine_ls_wR_factor_obs          0.2578 
_refine_ls_goodness_of_fit_all    1.036 
_refine_ls_goodness_of_fit_obs    1.228 
_refine_ls_restrained_S_all       1.090 
_refine_ls_restrained_S_obs       1.228 
_refine_ls_shift/esd_max          -0.004 
_refine_ls_shift/esd_mean         0.000 
_refine_diff_density_max          0.988 
_refine_diff_density_min          -0.914 
_refine_diff_density_rms          0.170 

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
U1 U 1.0722(2) 0.13391(10) 0.25744(8) 0.0762(8) Uani 1 d . . 
O1A O 1.1867(27) 0.0832(12) 0.2218(9) 0.056(8) Uani 1 d . . 
O1B O 0.9484(32) 0.1772(13) 0.2919(12) 0.078(10) Uani 1 d . . 
U2 U 0.7796(2) -0.05151(9) 0.09664(8) 0.0690(8) Uani 1 d . . 
O2A O 0.9366(27) -0.0708(14) 0.0746(11) 0.073(10) Uani 1 d . . 
O2B O 0.6321(24) -0.0315(13) 0.1145(10) 0.055(8) Uani 1 d . . 
N11 N 0.9095(55) 0.0838(31) 0.1429(27) 0.129(18) Uiso 1 d . . 
O11 O 0.9035(29) 0.0507(17) 0.1750(15) 0.096(11) Uani 1 d . . 
O21 O 0.9915(28) 0.1459(14) 0.1667(11) 0.071(9) Uani 1 d . . 
O31 O 0.8491(28) 0.0575(15) 0.0930(15) 0.088(11) Uani 1 d . . 
N1A N 0.6948(29) -0.0596(13) -0.0057(10) 0.072(11) Uiso 1 d G . 
C1A C 0.7876(25) -0.0516(14) -0.0380(13) 0.086(15) Uiso 1 d G . 
H1A H 0.8786(33) -0.0423(20) -0.0231(19) 0.103 Uiso 1 calc R . 
C2A C 0.7511(30) -0.0569(14) -0.0917(13) 0.087(15) Uiso 1 d G . 
H2A H 0.8163(41) -0.0513(21) -0.1144(19) 0.105 Uiso 1 calc R . 
C3A C 0.6216(33) -0.0701(14) -0.1129(12) 0.090(15) Uiso 1 d G . 
H3A H 0.5959(47) -0.0738(21) -0.1506(15) 0.108 Uiso 1 calc R . 
C4A C 0.5288(26) -0.0781(14) -0.0807(13) 0.082(15) Uiso 1 d G . 
H4A H 0.4378(34) -0.0874(20) -0.0957(19) 0.098 Uiso 1 calc R . 
C5A C 0.5653(27) -0.0729(13) -0.0270(12) 0.059(12) Uiso 1 d G . 
H5A H 0.5001(37) -0.0785(19) -0.0043(17) 0.071 Uiso 1 calc R . 
O1 O 1.2031(25) 0.2280(14) 0.2695(11) 0.070(9) Uani 1 d . . 
C11 C 1.2207(31) 0.3003(13) 0.3081(15) 0.076(14) Uiso 1 d G . 
C12 C 1.1712(26) 0.3430(15) 0.2876(11) 0.079(14) Uiso 1 d G . 
C13 C 1.1972(25) 0.4115(14) 0.3221(13) 0.043(10) Uiso 1 d G . 
H13 H 1.1638(37) 0.4404(20) 0.3083(19) 0.051 Uiso 1 calc R . 
C14 C 1.2727(28) 0.4373(13) 0.3770(13) 0.089(15) Uiso 1 d G . 
C15 C 1.3222(28) 0.3945(18) 0.3974(12) 0.093(16) Uiso 1 d G . 
H15 H 1.3733(40) 0.4120(25) 0.4345(16) 0.111 Uiso 1 calc R . 
C16 C 1.2961(30) 0.3261(17) 0.3630(16) 0.091(16) Uiso 1 d G . 
C17 C 1.3392(39) 0.2808(21) 0.3915(18) 0.071(14) Uiso 1 d . . 
H17A H 1.3627(39) 0.2413(21) 0.3608(18) 0.085 Uiso 1 calc R . 
H17B H 1.4205(39) 0.3051(21) 0.4192(18) 0.085 Uiso 1 calc R . 
O2 O 1.1760(29) 0.1481(15) 0.3444(12) 0.084(10) Uani 1 d . . 
C21 C 1.1629(30) 0.1939(15) 0.3966(12) 0.072(14) Uiso 1 d G . 
C22 C 1.2378(25) 0.2571(15) 0.4241(13) 0.059(12) Uiso 1 d G . 
C23 C 1.2208(27) 0.2989(13) 0.4800(13) 0.069(13) Uiso 1 d G . 
H23 H 1.2718(38) 0.3421(17) 0.4987(18) 0.083 Uiso 1 calc R . 
C24 C 1.1288(30) 0.2775(15) 0.5084(11) 0.079(14) Uiso 1 d G . 
C25 C 1.0539(27) 0.2143(16) 0.4810(14) 0.081(14) Uiso 1 d G . 
H25 H 0.9911(38) 0.1997(23) 0.5005(19) 0.098 Uiso 1 calc R . 
C26 C 1.0709(29) 0.1725(14) 0.4252(14) 0.083(15) Uiso 1 d G . 
C27 C 0.9772(46) 0.1070(23) 0.3972(21) 0.102(17) Uiso 1 d . . 
H27A H 0.9127(46) 0.1093(23) 0.3678(21) 0.122 Uiso 1 calc R . 
H27B H 0.9272(46) 0.1023(23) 0.4272(21) 0.122 Uiso 1 calc R . 
O3 O 0.9693(30) 0.0264(15) 0.2700(14) 0.094(11) Uani 1 d . . 
C31 C 1.0288(28) 0.0069(17) 0.3069(15) 0.078(14) Uiso 1 d G . 
C32 C 1.0350(29) 0.0436(14) 0.3677(15) 0.082(15) Uiso 1 d G . 
C33 C 1.0957(30) 0.0213(15) 0.4063(12) 0.092(16) Uiso 1 d G . 
H33 H 1.0998(45) 0.0458(22) 0.4469(15) 0.110 Uiso 1 calc R . 
C34 C 1.1500(26) -0.0376(16) 0.3840(14) 0.067(13) Uiso 1 d G . 
C35 C 1.1438(29) -0.0743(14) 0.3232(15) 0.103(17) Uiso 1 d G . 
H35 H 1.1800(42) -0.1136(19) 0.3084(22) 0.124 Uiso 1 calc R . 
C36 C 1.0832(31) -0.0520(16) 0.2847(12) 0.082(14) Uiso 1 d G . 
C37 C 1.0851(43) -0.0955(23) 0.2197(19) 0.091(16) Uiso 1 d . . 
H37A H 1.1620(43) -0.1184(23) 0.2147(19) 0.109 Uiso 1 calc R . 
H37B H 1.0921(43) -0.0677(23) 0.1983(19) 0.109 Uiso 1 calc R . 
O4 O 0.8212(25) -0.0736(14) 0.1785(13) 0.076(9) Uani 1 d . . 
C41 C 0.8304(30) -0.1326(13) 0.1787(12) 0.073(14) Uiso 1 d G . 
C42 C 0.9531(26) -0.1474(14) 0.1959(11) 0.062(12) Uiso 1 d G . 
C43 C 0.9577(25) -0.2110(15) 0.1950(11) 0.074(14) Uiso 1 d G . 
H43 H 1.0388(34) -0.2208(21) 0.2064(17) 0.089 Uiso 1 calc R . 
C44 C 0.8396(29) -0.2598(13) 0.1769(12) 0.066(13) Uiso 1 d G . 
C45 C 0.7169(25) -0.2450(14) 0.1597(11) 0.072(14) Uiso 1 d G . 
H45 H 0.6389(34) -0.2773(19) 0.1477(16) 0.086 Uiso 1 calc R . 
C46 C 0.7123(26) -0.1814(15) 0.1606(12) 0.063(13) Uiso 1 d G . 
C47 C 0.5716(39) -0.1695(21) 0.1411(18) 0.073(13) Uiso 1 d . . 
H47A H 0.5077(39) -0.1757(21) 0.1663(18) 0.087 Uiso 1 calc R . 
H47B H 0.5783(39) -0.1239(21) 0.1447(18) 0.087 Uiso 1 calc R . 
O5 O 0.6854(26) -0.1554(13) 0.0495(10) 0.062(8) Uani 1 d . . 
C51 C 0.5761(26) -0.2090(14) 0.0312(14) 0.063(13) Uiso 1 d G . 
C52 C 0.5237(29) -0.2191(15) 0.0779(12) 0.082(15) Uiso 1 d G . 
C53 C 0.4236(28) -0.2753(15) 0.0659(12) 0.088(15) Uiso 1 d G . 
H53 H 0.3890(41) -0.2820(22) 0.0968(17) 0.106 Uiso 1 calc R . 
C54 C 0.3759(26) -0.3214(14) 0.0071(14) 0.062(12) Uiso 1 d G . 
C55 C 0.4282(28) -0.3113(14) -0.0396(12) 0.082(15) Uiso 1 d G . 
H55 H 0.3967(41) -0.3418(20) -0.0784(15) 0.099 Uiso 1 calc R . 
C56 C 0.5283(28) -0.2551(15) -0.0275(13) 0.073(14) Uiso 1 d G . 
C57 C 0.5894(46) -0.2449(24) -0.0757(20) 0.091(16) Uiso 1 d . . 
H57A H 0.6448(46) -0.2004(24) -0.0588(20) 0.110 Uiso 1 calc R . 
H57B H 0.5170(46) -0.2449(24) -0.1032(20) 0.110 Uiso 1 calc R . 
O6 O 1.2727(26) 0.2292(12) 0.1614(11) 0.065(8) Uani 1 d . . 
C61 C 1.2509(28) 0.2851(13) 0.1518(12) 0.077(14) Uiso 1 d G . 
C62 C 1.3228(25) 0.2964(13) 0.1117(11) 0.045(11) Uiso 1 d G . 
C63 C 1.3175(24) 0.3530(14) 0.1029(11) 0.079(14) Uiso 1 d G . 
H63 H 1.3664(35) 0.3607(20) 0.0756(15) 0.095 Uiso 1 calc R . 
C64 C 1.2404(26) 0.3983(12) 0.1341(12) 0.055(11) Uiso 1 d G . 
C65 C 1.1685(25) 0.3870(13) 0.1742(11) 0.066(13) Uiso 1 d G . 
H65 H 1.1159(35) 0.4178(18) 0.1955(16) 0.079 Uiso 1 calc R . 
C66 C 1.1738(25) 0.3303(14) 0.1831(11) 0.057(12) Uiso 1 d G . 
C67 C 1.0926(45) 0.3149(24) 0.2240(19) 0.096(16) Uiso 1 d . . 
H67A H 1.0661(45) 0.2664(24) 0.2090(19) 0.115 Uiso 1 calc R . 
H67B H 1.0112(45) 0.3341(24) 0.2258(19) 0.115 Uiso 1 calc R . 
C18 C 1.3230(52) 0.5164(26) 0.4163(23) 0.100(17) Uiso 1 d . . 
C19A C 1.4775(60) 0.5391(31) 0.4352(27) 0.163(26) Uiso 1 d . . 
H19A H 1.5100(60) 0.5137(31) 0.4548(27) 0.245 Uiso 1 calc R . 
H19B H 1.4969(60) 0.5862(31) 0.4615(27) 0.245 Uiso 1 calc R . 
H19C H 1.5214(60) 0.5315(31) 0.4008(27) 0.245 Uiso 1 calc R . 
C19B C 1.2554(58) 0.5408(31) 0.4759(26) 0.159(25) Uiso 1 d . . 
H19D H 1.2875(58) 0.5201(31) 0.4999(26) 0.239 Uiso 1 calc R . 
H19E H 1.1591(58) 0.5281(31) 0.4663(26) 0.239 Uiso 1 calc R . 
H19F H 1.2790(58) 0.5890(31) 0.4971(26) 0.239 Uiso 1 calc R . 
C19C C 1.2619(53) 0.5535(28) 0.3845(24) 0.137(22) Uiso 1 d . . 
H19G H 1.1665(53) 0.5371(28) 0.3739(24) 0.205 Uiso 1 calc R . 
H19H H 1.3027(53) 0.5461(28) 0.3494(24) 0.205 Uiso 1 calc R . 
H19I H 1.2776(53) 0.6009(28) 0.4100(24) 0.205 Uiso 1 calc R . 
C28 C 1.1392(47) 0.3258(24) 0.5723(21) 0.086(15) Uiso 1 d . . 
C29A C 1.0087(51) 0.3189(27) 0.6051(23) 0.129(21) Uiso 1 d . . 
H29A H 0.9278(51) 0.3104(27) 0.5787(23) 0.193 Uiso 1 calc R . 
H29B H 1.0117(51) 0.3600(27) 0.6398(23) 0.193 Uiso 1 calc R . 
H29C H 1.0094(51) 0.2822(27) 0.6161(23) 0.193 Uiso 1 calc R . 
C29B C 1.1191(53) 0.3992(27) 0.5771(24) 0.133(21) Uiso 1 d . . 
H29D H 1.0413(53) 0.3943(27) 0.5504(24) 0.199 Uiso 1 calc R . 
H29E H 1.1975(53) 0.4195(27) 0.5669(24) 0.199 Uiso 1 calc R . 
H29F H 1.1067(53) 0.4275(27) 0.6167(24) 0.199 Uiso 1 calc R . 
C29C C 1.2585(46) 0.3385(25) 0.6139(21) 0.109(18) Uiso 1 d . . 
H29G H 1.2466(46) 0.3704(25) 0.6524(21) 0.164 Uiso 1 calc R . 
H29H H 1.3357(46) 0.3563(25) 0.6013(21) 0.164 Uiso 1 calc R . 
H29I H 1.2719(46) 0.2971(25) 0.6156(21) 0.164 Uiso 1 calc R . 
C38 C 1.2202(65) -0.0626(36) 0.4297(29) 0.134(22) Uiso 1 d . . 
C39A C 1.3670(63) -0.0553(32) 0.4245(27) 0.171(27) Uiso 1 d . . 
H39A H 1.4042(63) -0.0085(32) 0.4375(27) 0.256 Uiso 1 calc R . 
H39B H 1.3792(63) -0.0799(32) 0.3840(27) 0.256 Uiso 1 calc R . 
H39C H 1.4120(63) -0.0728(32) 0.4485(27) 0.256 Uiso 1 calc R . 
C39B C 1.1839(107) -0.1330(58) 0.4092(48) 0.342(63) Uiso 1 d . . 
H39D H 1.0896(107) -0.1443(58) 0.4106(48) 0.513 Uiso 1 calc R . 
H39E H 1.2357(107) -0.1477(58) 0.4336(48) 0.513 Uiso 1 calc R . 
H39F H 1.2018(107) -0.1549(58) 0.3692(48) 0.513 Uiso 1 calc R . 
C39C C 1.2295(76) -0.0076(40) 0.4987(35) 0.231(37) Uiso 1 d . . 
H39G H 1.2561(76) 0.0371(40) 0.5017(35) 0.346 Uiso 1 calc R . 
H39H H 1.2949(76) -0.0164(40) 0.5230(35) 0.346 Uiso 1 calc R . 
H39I H 1.1430(76) -0.0112(40) 0.5118(35) 0.346 Uiso 1 calc R . 
C48 C 0.8500(43) -0.3331(22) 0.1753(20) 0.071(13) Uiso 1 d . . 
C49A C 0.8873(53) -0.3237(28) 0.2370(24) 0.132(21) Uiso 1 d . . 
H49A H 0.8216(53) -0.3026(28) 0.2608(24) 0.198 Uiso 1 calc R . 
H49B H 0.9744(53) -0.2955(28) 0.2526(24) 0.198 Uiso 1 calc R . 
H49C H 0.8900(53) -0.3667(28) 0.2374(24) 0.198 Uiso 1 calc R . 
C49B C 0.9350(44) -0.3643(23) 0.1306(20) 0.096(16) Uiso 1 d . . 
H49D H 0.8972(44) -0.3668(23) 0.0934(20) 0.144 Uiso 1 calc R . 
H49E H 0.9397(44) -0.4089(23) 0.1269(20) 0.144 Uiso 1 calc R . 
H49F H 1.0239(44) -0.3377(23) 0.1421(20) 0.144 Uiso 1 calc R . 
C49C C 0.7166(45) -0.3778(24) 0.1532(21) 0.106(18) Uiso 1 d . . 
H49G H 0.6549(45) -0.3604(24) 0.1808(21) 0.159 Uiso 1 calc R . 
H49H H 0.7255(45) -0.4222(24) 0.1487(21) 0.159 Uiso 1 calc R . 
H49I H 0.6830(45) -0.3797(24) 0.1157(21) 0.159 Uiso 1 calc R . 
C58 C 0.2849(43) -0.3900(22) -0.0091(19) 0.075(14) Uiso 1 d . . 
C59A C 0.3809(42) -0.4379(22) -0.0041(19) 0.087(15) Uiso 1 d . . 
H59A H 0.4273(42) -0.4194(22) 0.0354(19) 0.131 Uiso 1 calc R . 
H59B H 0.4455(42) -0.4422(22) -0.0312(19) 0.131 Uiso 1 calc R . 
H59C H 0.3290(42) -0.4814(22) -0.0135(19) 0.131 Uiso 1 calc R . 
C59B C 0.2109(38) -0.4180(20) -0.0713(17) 0.068(13) Uiso 1 d . . 
H59D H 0.1550(38) -0.4605(20) -0.0803(17) 0.103 Uiso 1 calc R . 
H59E H 0.2751(38) -0.4243(20) -0.0987(17) 0.103 Uiso 1 calc R . 
H59F H 0.1557(38) -0.3870(20) -0.0742(17) 0.103 Uiso 1 calc R . 
C59C C 0.1710(43) -0.3841(23) 0.0299(19) 0.093(16) Uiso 1 d . . 
H59G H 0.2098(43) -0.3663(23) 0.0705(19) 0.140 Uiso 1 calc R . 
H59H H 0.1178(43) -0.4279(23) 0.0184(19) 0.140 Uiso 1 calc R . 
H59I H 0.1147(43) -0.3545(23) 0.0249(19) 0.140 Uiso 1 calc R . 
C68 C 1.2372(53) 0.4639(27) 0.1278(24) 0.109(18) Uiso 1 d . . 
C69A C 1.3816(40) 0.5114(22) 0.1465(19) 0.089(15) Uiso 1 d . . 
H69A H 1.4457(40) 0.4869(22) 0.1241(19) 0.134 Uiso 1 calc R . 
H69B H 1.4099(40) 0.5259(22) 0.1878(19) 0.134 Uiso 1 calc R . 
H69C H 1.3759(40) 0.5501(22) 0.1387(19) 0.134 Uiso 1 calc R . 
C69B C 1.1989(47) 0.4476(25) 0.0608(21) 0.112(18) Uiso 1 d . . 
H69D H 1.2577(47) 0.4196(25) 0.0377(21) 0.168 Uiso 1 calc R . 
H69E H 1.2084(47) 0.4889(25) 0.0562(21) 0.168 Uiso 1 calc R . 
H69F H 1.1072(47) 0.4245(25) 0.0476(21) 0.168 Uiso 1 calc R . 
C69C C 1.1473(52) 0.5076(27) 0.1652(24) 0.130(21) Uiso 1 d . . 
H69G H 1.1510(52) 0.5476(27) 0.1588(24) 0.195 Uiso 1 calc R . 
H69H H 1.1770(52) 0.5198(27) 0.2061(24) 0.195 Uiso 1 calc R . 
H69I H 1.0563(52) 0.4834(27) 0.1548(24) 0.195 Uiso 1 calc R . 
N1B N 0.7791(31) 0.4259(26) 0.2216(15) 0.138(18) Uiso 1 d G . 
C1B C 0.7321(45) 0.4827(20) 0.2418(16) 0.137(22) Uiso 1 d G . 
H1B H 0.7865(67) 0.5225(28) 0.2468(25) 0.165 Uiso 1 calc R . 
C2B C 0.6085(51) 0.4833(21) 0.2548(17) 0.190(31) Uiso 1 d G . 
H2B H 0.5752(76) 0.5235(29) 0.2691(24) 0.228 Uiso 1 calc R . 
C3B C 0.5317(37) 0.4271(27) 0.2476(17) 0.145(23) Uiso 1 d G . 
H3B H 0.4442(49) 0.4275(41) 0.2568(25) 0.174 Uiso 1 calc R . 
C4B C 0.5787(44) 0.3702(21) 0.2274(16) 0.146(23) Uiso 1 d G . 
H4B H 0.5243(66) 0.3304(28) 0.2223(25) 0.176 Uiso 1 calc R . 
C5B C 0.7024(46) 0.3697(19) 0.2144(15) 0.124(20) Uiso 1 d G . 
H5B H 0.7356(71) 0.3295(26) 0.2002(22) 0.148 Uiso 1 calc R . 
N1 N 0.8743 0.1707 -0.0233 0.130 Uiso 1 d . . 
C1 C 0.7342 0.1167 -0.0555 0.130 Uiso 1 d . . 
H1C H 0.7338(31) 0.0798(33) -0.0441(43) 0.156 Uiso 1 calc R . 
H1D H 0.6593(31) 0.1388(33) -0.0403(43) 0.156 Uiso 1 calc R . 
C3 C 0.9219 0.1804 0.0391 0.130 Uiso 1 d . . 
H3C H 0.9210(31) 0.1364(33) 0.0388(43) 0.156 Uiso 1 calc R . 
H3D H 1.0146(31) 0.2040(33) 0.0504(43) 0.156 Uiso 1 calc R . 
C5 C 0.8946 0.2185 -0.0349 0.130 Uiso 1 d . . 
H5C H 0.8449(31) 0.2527(33) -0.0117(43) 0.156 Uiso 1 calc R . 
H5D H 0.8635(31) 0.2047(33) -0.0763(43) 0.156 Uiso 1 calc R . 
C2 C 0.7142 0.0930 -0.1095 0.130 Uiso 1 d . . 
H2C H 0.6299(31) 0.0622(33) -0.1237(43) 0.195 Uiso 1 calc R . 
H2D H 0.7859(31) 0.0695(33) -0.1255(43) 0.195 Uiso 1 calc R . 
H2E H 0.7111(31) 0.1287(33) -0.1216(43) 0.195 Uiso 1 calc R . 
C4 C 0.8425 0.2174 0.0836 0.130 Uiso 1 d . . 
H4C H 0.8793(31) 0.2212(33) 0.1214(43) 0.195 Uiso 1 calc R . 
H4D H 0.7510(31) 0.1939(33) 0.0737(43) 0.195 Uiso 1 calc R . 
H4E H 0.8447(31) 0.2616(33) 0.0852(43) 0.195 Uiso 1 calc R . 
C6 C 1.0547 0.2493 -0.0206 0.130 Uiso 1 d . . 
H6A H 1.0705(31) 0.2874(33) -0.0299(43) 0.195 Uiso 1 calc R . 
H6B H 1.1034(31) 0.2155(33) -0.0440(43) 0.195 Uiso 1 calc R . 
H6C H 1.0849(31) 0.2633(33) 0.0205(43) 0.195 Uiso 1 calc R . 
N1C N 0.7748(32) -0.1218(15) 0.3112(14) 0.183(24) Uiso 0.50 d PG . 
C1C C 0.6699(29) -0.0736(14) 0.3358(12) 0.183(24) Uiso 0.50 d PG . 
C2C C 0.6118(31) -0.0668(14) 0.3943(12) 0.183(24) Uiso 0.50 d PG . 
C3C C 0.6587(36) -0.1081(15) 0.4282(14) 0.183(24) Uiso 0.50 d PG . 
C4C C 0.7636(39) -0.1563(16) 0.4036(16) 0.183(24) Uiso 0.50 d PG . 
C5C C 0.8217(36) -0.1632(16) 0.3451(16) 0.183(24) Uiso 0.50 d PG . 
N1D N 0.6571(25) 0.0511(13) 0.2616(10) 0.226(15) Uiso 1 d G . 
C1D C 0.5742(26) -0.0054(13) 0.2579(10) 0.226(15) Uiso 1 d G . 
C2D C 0.4496(26) -0.0004(14) 0.2766(10) 0.226(15) Uiso 1 d G . 
C3D C 0.4079(24) 0.0610(13) 0.2988(10) 0.226(15) Uiso 1 d G . 
C4D C 0.4909(24) 0.1174(12) 0.3025(9) 0.226(15) Uiso 1 d G . 
C5D C 0.6155(24) 0.1125(12) 0.2839(9) 0.226(15) Uiso 1 d G . 
N1E N 1.2718(43) 0.7058(19) 0.6194(14) 0.258(18) Uiso 1 d G . 
C1E C 1.3237(41) 0.6582(19) 0.6400(13) 0.258(18) Uiso 1 d G . 
C2E C 1.2308(36) 0.5986(17) 0.6368(12) 0.258(18) Uiso 1 d G . 
C3E C 1.0860(34) 0.5867(16) 0.6132(11) 0.258(18) Uiso 1 d G . 
C4E C 1.0342(37) 0.6343(17) 0.5926(12) 0.258(18) Uiso 1 d G . 
C5E C 1.1271(42) 0.6939(18) 0.5958(13) 0.258(18) Uiso 1 d G . 
N1F N 0.6814(21) 0.1953(11) 0.4675(8) 0.204(14) Uiso 1 d G . 
C1F C 0.5957(21) 0.1337(11) 0.4312(8) 0.204(14) Uiso 1 d G . 
C2F C 0.4601(23) 0.1228(12) 0.4404(9) 0.204(14) Uiso 1 d G . 
C3F C 0.4103(23) 0.1735(13) 0.4860(10) 0.204(14) Uiso 1 d G . 
C4F C 0.4960(23) 0.2351(12) 0.5224(9) 0.204(14) Uiso 1 d G . 
C5F C 0.6316(22) 0.2460(11) 0.5131(8) 0.204(14) Uiso 1 d G . 

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 
U1 0.093(2) 0.067(2) 0.063(2) 0.0304(14) -0.0101(13) -0.0041(14) 
O1A 0.122(23) 0.032(17) 0.019(15) 0.013(13) -0.006(15) 0.038(16) 
O1B 0.140(28) 0.052(20) 0.062(21) 0.038(18) 0.017(20) 0.038(20) 
U2 0.079(2) 0.060(2) 0.073(2) 0.0366(13) 0.0016(13) 0.0069(12) 
O2A 0.081(22) 0.094(25) 0.054(19) 0.058(19) -0.013(17) -0.030(18) 
O2B 0.052(18) 0.070(21) 0.048(18) 0.032(16) 0.026(14) -0.002(15) 
O11 0.096(24) 0.129(29) 0.126(27) 0.119(25) 0.023(20) 0.007(20) 
O21 0.104(23) 0.059(21) 0.040(18) 0.028(16) -0.012(16) -0.025(18) 
O31 0.081(23) 0.068(23) 0.095(26) 0.032(21) -0.048(20) -0.017(18) 
O1 0.067(20) 0.092(24) 0.059(20) 0.037(19) 0.014(16) 0.024(17) 
O2 0.102(24) 0.087(25) 0.072(23) 0.042(20) 0.006(19) 0.024(19) 
O3 0.106(25) 0.073(23) 0.117(27) 0.069(22) -0.037(21) -0.001(19) 
O4 0.065(20) 0.080(24) 0.102(25) 0.065(21) -0.023(18) 0.000(17) 
O5 0.108(23) 0.068(20) 0.033(16) 0.043(16) 0.024(15) 0.008(17) 
O6 0.092(21) 0.052(19) 0.050(18) 0.026(16) 0.000(16) -0.004(16) 

_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 
U1 O1B 1.74(3) . ? 
U1 O1A 1.75(2) . ? 
U1 O1 2.21(3) . ? 
U1 O2 2.23(3) . ? 
U1 O11 2.47(3) . ? 
U1 O21 2.49(2) . ? 
U1 O3 2.62(3) . ? 
U1 N11 2.90(6) . ? 
U2 O2B 1.65(2) . ? 
U2 O2A 1.76(3) . ? 
U2 O5 2.15(3) . ? 
U2 O4 2.32(3) . ? 
U2 O11 2.41(3) . ? 
U2 O31 2.46(3) . ? 
U2 N1A 2.58(2) . ? 
U2 N11 2.82(6) . ? 
N11 O31 1.22(5) . ? 
N11 O11 1.29(5) . ? 
N11 O21 1.37(6) . ? 
N1A C1A 1.324(15) . ? 
N1A C5A 1.324(15) . ? 
C1A C2A 1.324(15) . ? 
C2A C3A 1.324(14) . ? 
C3A C4A 1.323(15) . ? 
C4A C5A 1.324(15) . ? 
O1 C11 1.47(3) . ? 
C11 C16 1.38(2) . ? 
C11 C12 1.38(2) . ? 
C12 C13 1.38(2) . ? 
C12 C67 1.56(5) . ? 
C13 C14 1.38(2) . ? 
C14 C15 1.38(2) . ? 
C14 C18 1.60(5) . ? 
C15 C16 1.38(2) . ? 
C16 C17 1.54(4) . ? 
C17 C22 1.52(4) . ? 
O2 C21 1.31(3) . ? 
C21 C22 1.363(15) . ? 
C21 C26 1.36(2) . ? 
C22 C23 1.36(2) . ? 
C23 C24 1.36(2) . ? 
C24 C25 1.36(2) . ? 
C24 C28 1.50(5) . ? 
C25 C26 1.363(15) . ? 
C26 C27 1.48(5) . ? 
C27 C32 1.51(5) . ? 
O3 C31 1.31(3) . ? 
C31 C36 1.39(2) . ? 
C31 C32 1.39(2) . ? 
C32 C33 1.39(2) . ? 
C33 C34 1.39(2) . ? 
C34 C35 1.39(2) . ? 
C34 C38 1.62(6) . ? 
C35 C36 1.39(2) . ? 
C36 C37 1.52(5) . ? 
C37 C42 1.54(5) . ? 
O4 C41 1.32(3) . ? 
C41 C46 1.406(15) . ? 
C41 C42 1.406(15) . ? 
C42 C43 1.405(15) . ? 
C43 C44 1.406(15) . ? 
C44 C45 1.405(15) . ? 
C44 C48 1.62(5) . ? 
C45 C46 1.406(15) . ? 
C46 C47 1.56(4) . ? 
C47 C52 1.51(4) . ? 
O5 C51 1.40(3) . ? 
C51 C56 1.41(2) . ? 
C51 C52 1.41(2) . ? 
C52 C53 1.41(2) . ? 
C53 C54 1.41(2) . ? 
C54 C55 1.41(2) . ? 
C54 C58 1.54(5) . ? 
C55 C56 1.41(2) . ? 
C56 C57 1.48(4) . ? 
C57 C62 1.56(19) 2_755 ? 
O6 C61 1.39(3) . ? 
C61 C66 1.367(14) . ? 
C61 C62 1.367(14) . ? 
C62 C63 1.367(14) . ? 
C62 C57 1.56(5) 2_755 ? 
C63 C64 1.367(14) . ? 
C64 C65 1.367(14) . ? 
C64 C68 1.53(5) . ? 
C65 C66 1.368(14) . ? 
C66 C67 1.48(4) . ? 
C18 C19C 1.52(6) . ? 
C18 C19A 1.55(6) . ? 
C18 C19B 1.60(6) . ? 
C28 C29C 1.45(5) . ? 
C28 C29A 1.63(6) . ? 
C28 C29B 1.62(6) . ? 
C38 C39B 1.41(11) . ? 
C38 C39A 1.49(7) . ? 
C38 C39C 1.64(8) . ? 
C48 C49B 1.46(5) . ? 
C48 C49A 1.49(6) . ? 
C48 C49C 1.48(5) . ? 
C58 C59B 1.51(5) . ? 
C58 C59C 1.55(5) . ? 
C58 C59A 1.56(5) . ? 
C68 C69C 1.50(6) . ? 
C68 C69B 1.58(6) . ? 
C68 C69A 1.60(6) . ? 
N1B C5B 1.31(2) . ? 
N1B C1B 1.31(2) . ? 
C1B C2B 1.31(2) . ? 
C2B C3B 1.31(2) . ? 
C3B C4B 1.31(2) . ? 
C4B C5B 1.31(2) . ? 
N1 C5 1.21 . ? 
N1 C3 1.52 . ? 
N1 C1 1.64 . ? 
C1 C2 1.22 . ? 
C3 C4 1.45 . ? 
C5 C6 1.62 . ? 
N1C C5C 1.577(5) . ? 
N1C C1C 1.577(5) . ? 
C1C C2C 1.577(5) . ? 
C2C C3C 1.577(5) . ? 
C3C C4C 1.577(5) . ? 
C4C C5C 1.577(5) . ? 
N1D C5D 1.375(4) . ? 
N1D C1D 1.375(4) . ? 
C1D C2D 1.375(4) . ? 
C2D C3D 1.376(4) . ? 
C3D C4D 1.375(4) . ? 
C4D C5D 1.375(4) . ? 
N1E C1E 1.485(5) . ? 
N1E C5E 1.486(4) . ? 
C1E C2E 1.485(4) . ? 
C2E C3E 1.485(5) . ? 
C3E C4E 1.485(5) . ? 
C4E C5E 1.485(5) . ? 
N1F C1F 1.411(5) . ? 
N1F C5F 1.411(4) . ? 
C1F C2F 1.411(4) . ? 
C2F C3F 1.412(4) . ? 
C3F C4F 1.411(5) . ? 
C4F C5F 1.411(5) . ? 

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 
O1B U1 O1A 174.5(12) . . ? 
O1B U1 O1 92.1(11) . . ? 
O1A U1 O1 93.4(11) . . ? 
O1B U1 O2 90.7(12) . . ? 
O1A U1 O2 89.6(10) . . ? 
O1 U1 O2 87.5(10) . . ? 
O1B U1 O11 91.5(12) . . ? 
O1A U1 O11 84.7(11) . . ? 
O1 U1 O11 132.5(9) . . ? 
O2 U1 O11 139.8(10) . . ? 
O1B U1 O21 88.7(11) . . ? 
O1A U1 O21 92.4(10) . . ? 
O1 U1 O21 78.3(9) . . ? 
O2 U1 O21 165.7(10) . . ? 
O11 U1 O21 54.5(8) . . ? 
O1B U1 O3 91.8(11) . . ? 
O1A U1 O3 82.9(11) . . ? 
O1 U1 O3 162.6(9) . . ? 
O2 U1 O3 75.5(10) . . ? 
O11 U1 O3 64.3(9) . . ? 
O21 U1 O3 118.8(9) . . ? 
O1B U1 N11 91.1(14) . . ? 
O1A U1 N11 87.4(13) . . ? 
O1 U1 N11 106.3(13) . . ? 
O2 U1 N11 166.1(14) . . ? 
O11 U1 N11 26.3(11) . . ? 
O21 U1 N11 28.2(11) . . ? 
O3 U1 N11 90.6(14) . . ? 
O2B U2 O2A 176.7(11) . . ? 
O2B U2 O5 89.6(11) . . ? 
O2A U2 O5 91.3(11) . . ? 
O2B U2 O4 91.8(10) . . ? 
O2A U2 O4 91.4(10) . . ? 
O5 U2 O4 87.2(9) . . ? 
O2B U2 O11 93.2(11) . . ? 
O2A U2 O11 87.0(11) . . ? 
O5 U2 O11 159.8(8) . . ? 
O4 U2 O11 72.8(9) . . ? 
O2B U2 O31 90.7(11) . . ? 
O2A U2 O31 86.8(11) . . ? 
O5 U2 O31 147.3(10) . . ? 
O4 U2 O31 125.5(10) . . ? 
O11 U2 O31 52.7(9) . . ? 
O2B U2 N1A 85.7(10) . . ? 
O2A U2 N1A 91.4(10) . . ? 
O5 U2 N1A 77.3(8) . . ? 
O4 U2 N1A 164.3(9) . . ? 
O11 U2 N1A 122.8(8) . . ? 
O31 U2 N1A 70.1(9) . . ? 
O2B U2 N11 93.5(13) . . ? 
O2A U2 N11 85.2(13) . . ? 
O5 U2 N11 172.0(13) . . ? 
O4 U2 N11 100.0(14) . . ? 
O11 U2 N11 27.3(12) . . ? 
O31 U2 N11 25.5(11) . . ? 
N1A U2 N11 95.6(14) . . ? 
O31 N11 O11 119.1(57) . . ? 
O31 N11 O21 123.7(53) . . ? 
O11 N11 O21 117.1(51) . . ? 
O31 N11 U2 60.9(31) . . ? 
O11 N11 U2 58.4(29) . . ? 
O21 N11 U2 170.7(37) . . ? 
O31 N11 U1 173.2(41) . . ? 
O11 N11 U1 58.0(29) . . ? 
O21 N11 U1 59.2(25) . . ? 
U2 N11 U1 115.3(20) . . ? 
N11 O11 U2 94.3(34) . . ? 
N11 O11 U1 95.7(34) . . ? 
U2 O11 U1 163.9(14) . . ? 
N11 O21 U1 92.6(29) . . ? 
N11 O31 U2 93.6(36) . . ? 
C1A N1A C5A 120.0 . . ? 
C1A N1A U2 116.9(16) . . ? 
C5A N1A U2 123.1(16) . . ? 
C2A C1A N1A 120.0 . . ? 
C3A C2A C1A 120.0 . . ? 
C4A C3A C2A 120.0 . . ? 
C3A C4A C5A 120.0 . . ? 
C4A C5A N1A 120.0 . . ? 
C11 O1 U1 138.0(19) . . ? 
C16 C11 C12 120.0 . . ? 
C16 C11 O1 119.7(26) . . ? 
C12 C11 O1 120.1(26) . . ? 
C11 C12 C13 120.0 . . ? 
C11 C12 C67 120.5(28) . . ? 
C13 C12 C67 119.4(28) . . ? 
C14 C13 C12 120.0 . . ? 
C15 C14 C13 120.0 . . ? 
C15 C14 C18 116.5(29) . . ? 
C13 C14 C18 123.0(29) . . ? 
C14 C15 C16 120.0 . . ? 
C11 C16 C15 120.0 . . ? 
C11 C16 C17 122.5(30) . . ? 
C15 C16 C17 117.1(30) . . ? 
C22 C17 C16 117.5(29) . . ? 
C21 O2 U1 126.6(23) . . ? 
O2 C21 C22 125.3(27) . . ? 
O2 C21 C26 114.6(27) . . ? 
C22 C21 C26 120.0 . . ? 
C21 C22 C23 120.0 . . ? 
C21 C22 C17 119.5(27) . . ? 
C23 C22 C17 120.4(27) . . ? 
C24 C23 C22 120.0 . . ? 
C23 C24 C25 120.0 . . ? 
C23 C24 C28 112.3(28) . . ? 
C25 C24 C28 127.0(28) . . ? 
C24 C25 C26 120.0 . . ? 
C25 C26 C21 120.0 . . ? 
C25 C26 C27 116.1(29) . . ? 
C21 C26 C27 123.7(29) . . ? 
C26 C27 C32 118.5(35) . . ? 
C31 O3 U1 122.4(21) . . ? 
O3 C31 C36 119.4(31) . . ? 
O3 C31 C32 120.6(31) . . ? 
C36 C31 C32 120.0 . . ? 
C33 C32 C31 120.0 . . ? 
C33 C32 C27 114.9(31) . . ? 
C31 C32 C27 125.1(31) . . ? 
C34 C33 C32 120.0 . . ? 
C35 C34 C33 120.1 . . ? 
C35 C34 C38 120.7(34) . . ? 
C33 C34 C38 119.2(34) . . ? 
C34 C35 C36 119.9 . . ? 
C31 C36 C35 120.1 . . ? 
C31 C36 C37 125.0(31) . . ? 
C35 C36 C37 115.0(31) . . ? 
C36 C37 C42 108.1(30) . . ? 
C41 O4 U2 127.2(23) . . ? 
O4 C41 C46 117.8(24) . . ? 
O4 C41 C42 122.2(24) . . ? 
C46 C41 C42 120.0 . . ? 
C43 C42 C41 120.0 . . ? 
C43 C42 C37 116.7(26) . . ? 
C41 C42 C37 123.2(26) . . ? 
C42 C43 C44 120.0 . . ? 
C45 C44 C43 120.0 . . ? 
C45 C44 C48 121.6(24) . . ? 
C43 C44 C48 118.4(23) . . ? 
C44 C45 C46 120.0 . . ? 
C45 C46 C41 120.0 . . ? 
C45 C46 C47 116.2(25) . . ? 
C41 C46 C47 123.7(25) . . ? 
C52 C47 C46 108.9(29) . . ? 
C51 O5 U2 153.6(21) . . ? 
O5 C51 C56 125.6(23) . . ? 
O5 C51 C52 114.0(23) . . ? 
C56 C51 C52 120.0 . . ? 
C53 C52 C51 120.0 . . ? 
C53 C52 C47 119.2(26) . . ? 
C51 C52 C47 120.8(26) . . ? 
C52 C53 C54 120.0 . . ? 
C53 C54 C55 120.0 . . ? 
C53 C54 C58 122.6(26) . . ? 
C55 C54 C58 116.6(26) . . ? 
C56 C55 C54 120.0 . . ? 
C51 C56 C55 120.0 . . ? 
C51 C56 C57 118.9(27) . . ? 
C55 C56 C57 121.0(28) . . ? 
C56 C57 C62 117.9(78) . 2_755 ? 
C66 C61 C62 120.0 . . ? 
C66 C61 O6 124.3(23) . . ? 
C62 C61 O6 115.5(23) . . ? 
C63 C62 C61 120.0 . . ? 
C63 C62 C57 119.6(25) . 2_755 ? 
C61 C62 C57 120.3(25) . 2_755 ? 
C64 C63 C62 120.0 . . ? 
C63 C64 C65 120.0 . . ? 
C63 C64 C68 121.6(28) . . ? 
C65 C64 C68 118.3(28) . . ? 
C64 C65 C66 120.0 . . ? 
C61 C66 C65 120.0 . . ? 
C61 C66 C67 118.5(27) . . ? 
C65 C66 C67 121.5(27) . . ? 
C66 C67 C12 112.3(31) . . ? 
C19C C18 C19A 113.6(46) . . ? 
C19C C18 C14 107.6(42) . . ? 
C19A C18 C14 115.7(43) . . ? 
C19C C18 C19B 102.2(43) . . ? 
C19A C18 C19B 106.6(46) . . ? 
C14 C18 C19B 110.3(38) . . ? 
C29C C28 C24 121.4(41) . . ? 
C29C C28 C29A 107.3(41) . . ? 
C24 C28 C29A 116.4(38) . . ? 
C29C C28 C29B 105.3(41) . . ? 
C24 C28 C29B 109.3(37) . . ? 
C29A C28 C29B 92.8(36) . . ? 
C39B C38 C39A 101.4(68) . . ? 
C39B C38 C34 110.6(67) . . ? 
C39A C38 C34 106.4(47) . . ? 
C39B C38 C39C 124.9(73) . . ? 
C39A C38 C39C 98.5(55) . . ? 
C34 C38 C39C 112.0(52) . . ? 
C49B C48 C49A 119.7(41) . . ? 
C49B C48 C49C 104.8(39) . . ? 
C49A C48 C49C 107.1(39) . . ? 
C49B C48 C44 107.0(33) . . ? 
C49A C48 C44 108.0(36) . . ? 
C49C C48 C44 110.0(35) . . ? 
C59B C58 C54 111.0(33) . . ? 
C59B C58 C59C 104.1(34) . . ? 
C54 C58 C59C 112.5(35) . . ? 
C59B C58 C59A 110.4(36) . . ? 
C54 C58 C59A 106.1(32) . . ? 
C59C C58 C59A 112.9(37) . . ? 
C69C C68 C64 114.6(42) . . ? 
C69C C68 C69B 111.0(45) . . ? 
C64 C68 C69B 109.5(40) . . ? 
C69C C68 C69A 104.3(43) . . ? 
C64 C68 C69A 112.6(38) . . ? 
C69B C68 C69A 104.3(39) . . ? 
C5B N1B C1B 120.0 . . ? 
C2B C1B N1B 120.0 . . ? 
C3B C2B C1B 120.0 . . ? 
C2B C3B C4B 120.0 . . ? 
C5B C4B C3B 120.0 . . ? 
N1B C5B C4B 120.0 . . ? 
C5 N1 C3 118.4 . . ? 
C5 N1 C1 117.1 . . ? 
C3 N1 C1 115.1 . . ? 
C2 C1 N1 116.3 . . ? 
C4 C3 N1 115.0 . . ? 
N1 C5 C6 109.7 . . ? 
C5C N1C C1C 120.0 . . ? 
C2C C1C N1C 120.0 . . ? 
C1C C2C C3C 120.0 . . ? 
C2C C3C C4C 120.0 . . ? 
C5C C4C C3C 120.0 . . ? 
N1C C5C C4C 120.0 . . ? 
C5D N1D C1D 120.0 . . ? 
N1D C1D C2D 120.0 . . ? 
C1D C2D C3D 120.0 . . ? 
C4D C3D C2D 120.0 . . ? 
C3D C4D C5D 120.0 . . ? 
N1D C5D C4D 120.0 . . ? 
C1E N1E C5E 120.01(8) . . ? 
C2E C1E N1E 120.0 . . ? 
C1E C2E C3E 120.0 . . ? 
C2E C3E C4E 120.00(7) . . ? 
C3E C4E C5E 120.01(7) . . ? 
C4E C5E N1E 120.0 . . ? 
C1F N1F C5F 120.0 . . ? 
N1F C1F C2F 120.0 . . ? 
C1F C2F C3F 120.0 . . ? 
C4F C3F C2F 120.0 . . ? 
C5F C4F C3F 120.0 . . ? 
C4F C5F N1F 120.0 . . ?