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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_ep_1_23_final

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H59 B F15 O7 Si U'
_chemical_formula_weight         1646.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   13.6767(4)
_cell_length_b                   15.7946(4)
_cell_length_c                   16.3191(4)
_cell_angle_alpha                102.448(2)
_cell_angle_beta                 93.042(2)
_cell_angle_gamma                96.154(2)
_cell_volume                     3411.96(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1634
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4757
_exptl_absorpt_correction_T_max  0.5218
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_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_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35645
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         26.37
_reflns_number_total             13946
_reflns_number_gt                12563
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0303P)²+4.9682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13946
_refine_ls_number_parameters     912
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.002

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
C202 C 0.9420(5) 0.6642(4) 0.1125(3) 0.0737(16) Uani 1 1 d . . .
H20A H 0.9295 0.7152 0.0901 0.111 Uiso 1 1 calc R . .
H20B H 0.9272 0.6112 0.0678 0.111 Uiso 1 1 calc R . .
H20C H 1.0115 0.6705 0.1336 0.111 Uiso 1 1 calc R . .
C206 C 1.0011(8) 0.7498(4) 0.2918(6) 0.132(4) Uani 1 1 d . . .
H20D H 1.0314 0.6994 0.3044 0.158 Uiso 1 1 calc R . .
H20E H 1.0304 0.7625 0.2410 0.158 Uiso 1 1 calc R . .
C201 C 0.8899(8) 0.7165(9) 0.2653(5) 0.244(9) Uani 1 1 d . . .
H20F H 0.8622 0.6869 0.3081 0.292 Uiso 1 1 calc R . .
H20G H 0.8536 0.7672 0.2638 0.292 Uiso 1 1 calc R . .
U1 U 0.248431(7) 0.276248(7) 0.221642(6) 0.01431(4) Uani 1 1 d . . .
Si1 Si 0.39004(6) 0.38024(5) 0.07862(5) 0.01844(16) Uani 1 1 d . . .
O6 O 0.30916(14) 0.40999(13) 0.30841(12) 0.0201(4) Uani 1 1 d . . .
F2 F 0.02978(16) 0.05071(18) 0.43627(19) 0.0611(8) Uani 1 1 d . . .
F3 F -0.1414(2) -0.0426(2) 0.3732(3) 0.1012(14) Uani 1 1 d . . .
F4 F -0.24976(16) 0.0009(2) 0.2469(2) 0.0858(12) Uani 1 1 d . . .
F5 F -0.18495(16) 0.1444(3) 0.18938(15) 0.0799(11) Uani 1 1 d . . .
F6 F -0.01616(15) 0.2402(2) 0.25387(16) 0.0576(7) Uani 1 1 d . . .
F7 F -0.05434(12) 0.27115(13) 0.45964(12) 0.0305(4) Uani 1 1 d . . .
F8 F -0.05752(14) 0.42584(14) 0.56074(13) 0.0374(5) Uani 1 1 d . . .
F9 F 0.11189(16) 0.53853(13) 0.60820(13) 0.0388(5) Uani 1 1 d . . .
F10 F 0.28657(14) 0.48702(13) 0.55650(12) 0.0354(5) Uani 1 1 d . . .
F11 F 0.29247(12) 0.32949(12) 0.45846(10) 0.0245(4) Uani 1 1 d . . .
F12 F 0.18812(13) 0.05567(12) 0.26740(10) 0.0268(4) Uani 1 1 d . . .
F13 F 0.31372(16) -0.05329(13) 0.29936(12) 0.0364(5) Uani 1 1 d . . .
F14 F 0.40085(16) -0.03354(14) 0.45667(14) 0.0405(5) Uani 1 1 d . . .
F15 F 0.35832(15) 0.09776(14) 0.58294(12) 0.0368(5) Uani 1 1 d . . .
F16 F 0.23127(14) 0.20557(12) 0.55384(10) 0.0281(4) Uani 1 1 d . . .
O4 O 0.13036(14) 0.20147(14) 0.12047(13) 0.0223(4) Uani 1 1 d . . .
O2 O 0.31656(15) 0.32298(13) 0.13053(12) 0.0210(4) Uani 1 1 d . . .
C106 C 0.3890(2) 0.3134(2) -0.03058(18) 0.0220(6) Uani 1 1 d . . .
O5 O 0.38803(14) 0.26256(13) 0.29395(13) 0.0204(4) Uani 1 1 d . . .
C100 C 0.4686(2) 0.3991(2) 0.36585(17) 0.0195(6) Uani 1 1 d . . .
H105 H 0.5269 0.4300 0.3974 0.023 Uiso 1 1 calc R . .
O1 O 0.17338(13) 0.23685(13) 0.30779(12) 0.0176(4) Uani 1 1 d . . .
O3 O 0.29843(15) 0.14604(14) 0.15969(13) 0.0225(4) Uani 1 1 d . . .
C2 C 0.2768(2) 0.0847(2) 0.0944(2) 0.0245(6) Uani 1 1 d . . .
C3 C 0.1918(2) 0.0781(2) 0.0409(2) 0.0289(7) Uani 1 1 d . . .
H3 H 0.1807 0.0315 -0.0075 0.035 Uiso 1 1 calc R . .
C4 C 0.1231(2) 0.1368(2) 0.05567(19) 0.0231(6) Uani 1 1 d . . .
C6 C 0.0914(2) 0.3884(2) 0.1211(2) 0.0331(8) Uani 1 1 d . . .
H6A H 0.0636 0.3318 0.0841 0.040 Uiso 1 1 calc R . .
H6B H 0.1449 0.4155 0.0930 0.040 Uiso 1 1 calc R . .
C7 C 0.0134(4) 0.4471(4) 0.1396(4) 0.093(2) Uani 1 1 d . . .
H7A H 0.0298 0.5008 0.1186 0.111 Uiso 1 1 calc R . .
H7B H -0.0510 0.4173 0.1117 0.111 Uiso 1 1 calc R . .
C8 C 0.0810(3) 0.4304(3) 0.2684(3) 0.0480(11) Uani 1 1 d . . .
H8A H 0.0494 0.3947 0.3049 0.058 Uiso 1 1 calc R . .
H8B H 0.1296 0.4766 0.3036 0.058 Uiso 1 1 calc R . .
O7 O 0.12855(15) 0.37629(14) 0.20265(13) 0.0251(5) Uani 1 1 d . . .
C11 C 0.3362(2) 0.4836(2) 0.07725(19) 0.0222(6) Uani 1 1 d . . .
C12 C 0.3022(2) 0.5035(2) 0.0022(2) 0.0289(7) Uani 1 1 d . . .
H12 H 0.3101 0.4650 -0.0498 0.035 Uiso 1 1 calc R . .
C13 C 0.2569(3) 0.5783(3) 0.0019(2) 0.0392(9) Uani 1 1 d . . .
H13 H 0.2349 0.5908 -0.0499 0.047 Uiso 1 1 calc R . .
C14 C 0.2442(3) 0.6340(3) 0.0771(3) 0.0450(10) Uani 1 1 d . . .
H14 H 0.2127 0.6847 0.0771 0.054 Uiso 1 1 calc R . .
C15 C 0.2772(3) 0.6161(2) 0.1529(2) 0.0382(8) Uani 1 1 d . . .
H15 H 0.2689 0.6549 0.2046 0.046 Uiso 1 1 calc R . .
C16 C 0.3223(3) 0.5414(2) 0.1528(2) 0.0292(7) Uani 1 1 d . . .
H16 H 0.3442 0.5293 0.2048 0.035 Uiso 1 1 calc R . .
C17 C 0.5147(2) 0.3988(2) 0.13612(18) 0.0248(7) Uani 1 1 d . . .
C18 C 0.5608(3) 0.3255(3) 0.1437(2) 0.0356(8) Uani 1 1 d . . .
H18 H 0.5288 0.2688 0.1184 0.043 Uiso 1 1 calc R . .
C19 C 0.6520(3) 0.3342(3) 0.1874(2) 0.0487(11) Uani 1 1 d . . .
H19 H 0.6826 0.2839 0.1915 0.058 Uiso 1 1 calc R . .
C20 C 0.6986(3) 0.4168(4) 0.2252(2) 0.0536(13) Uani 1 1 d . . .
H20 H 0.7612 0.4231 0.2555 0.064 Uiso 1 1 calc R . .
C21 C 0.6545(3) 0.4893(3) 0.2189(2) 0.0464(11) Uani 1 1 d . . .
H21 H 0.6868 0.5457 0.2448 0.056 Uiso 1 1 calc R . .
C22 C 0.5627(3) 0.4809(3) 0.1749(2) 0.0328(8) Uani 1 1 d . . .
H22 H 0.5326 0.5316 0.1713 0.039 Uiso 1 1 calc R . .
C23 C 0.4650(3) 0.3244(2) -0.0820(2) 0.0306(7) Uani 1 1 d . . .
H23 H 0.5218 0.3647 -0.0602 0.037 Uiso 1 1 calc R . .
C25 C 0.4592(3) 0.2771(3) -0.1652(2) 0.0403(9) Uani 1 1 d . . .
H25 H 0.5113 0.2858 -0.1999 0.048 Uiso 1 1 calc R . .
C26 C 0.3776(3) 0.2179(3) -0.1970(2) 0.0437(10) Uani 1 1 d . . .
H26 H 0.3729 0.1863 -0.2540 0.052 Uiso 1 1 calc R . .
C27 C 0.3032(3) 0.2044(3) -0.1466(3) 0.0481(10) Uani 1 1 d . . .
H27 H 0.2477 0.1625 -0.1684 0.058 Uiso 1 1 calc R . .
C28 C 0.3082(3) 0.2517(2) -0.0639(2) 0.0355(8) Uani 1 1 d . . .
H28 H 0.2560 0.2419 -0.0296 0.043 Uiso 1 1 calc R . .
C30 C 0.0341(2) 0.1289(2) -0.00317(19) 0.0267(7) Uani 1 1 d . . .
C31 C -0.0491(2) 0.1659(2) 0.0256(2) 0.0296(7) Uani 1 1 d . . .
H31 H -0.0491 0.1949 0.0830 0.036 Uiso 1 1 calc R . .
C32 C -0.1319(3) 0.1604(2) -0.0291(2) 0.0381(8) Uani 1 1 d . . .
H32 H -0.1891 0.1848 -0.0090 0.046 Uiso 1 1 calc R . .
C33 C -0.1310(3) 0.1192(3) -0.1133(3) 0.0470(10) Uani 1 1 d . . .
H33 H -0.1871 0.1163 -0.1511 0.056 Uiso 1 1 calc R . .
C34 C -0.0493(3) 0.0829(3) -0.1419(2) 0.0488(11) Uani 1 1 d . . .
H34 H -0.0493 0.0548 -0.1995 0.059 Uiso 1 1 calc R . .
C35 C 0.0334(3) 0.0865(3) -0.0880(2) 0.0383(8) Uani 1 1 d . . .
H35 H 0.0894 0.0604 -0.1084 0.046 Uiso 1 1 calc R . .
C36 C 0.3464(3) 0.0179(2) 0.0786(2) 0.0312(7) Uani 1 1 d . . .
C38 C 0.3470(3) -0.0379(3) -0.0002(3) 0.0485(11) Uani 1 1 d . . .
H38 H 0.3025 -0.0336 -0.0454 0.058 Uiso 1 1 calc R . .
C39 C 0.4124(3) -0.0997(3) -0.0123(4) 0.0643(15) Uani 1 1 d . . .
H39 H 0.4136 -0.1372 -0.0661 0.077 Uiso 1 1 calc R . .
C40 C 0.4759(4) -0.1071(3) 0.0536(4) 0.0685(15) Uani 1 1 d . . .
H40 H 0.5194 -0.1507 0.0454 0.082 Uiso 1 1 calc R . .
C41 C 0.4766(4) -0.0510(4) 0.1322(3) 0.0684(16) Uani 1 1 d . . .
H41 H 0.5203 -0.0562 0.1775 0.082 Uiso 1 1 calc R . .
C42 C 0.4129(3) 0.0125(3) 0.1437(3) 0.0481(11) Uani 1 1 d . . .
H42 H 0.4150 0.0525 0.1965 0.058 Uiso 1 1 calc R . .
C44 C 0.46244(19) 0.3089(2) 0.33988(17) 0.0181(6) Uani 1 1 d . . .
C45 C 0.3928(2) 0.44638(19) 0.34756(16) 0.0181(6) Uani 1 1 d . . .
C46 C 0.4049(2) 0.5433(2) 0.37295(17) 0.0218(6) Uani 1 1 d . . .
C47 C 0.3220(3) 0.5876(2) 0.3769(2) 0.0328(8) Uani 1 1 d . . .
H47 H 0.2581 0.5555 0.3683 0.039 Uiso 1 1 calc R . .
C48 C 0.3322(3) 0.6782(2) 0.3935(2) 0.0408(9) Uani 1 1 d . . .
H48 H 0.2753 0.7080 0.3966 0.049 Uiso 1 1 calc R . .
C49 C 0.4251(3) 0.7252(2) 0.4057(2) 0.0409(9) Uani 1 1 d . . .
H49 H 0.4321 0.7871 0.4157 0.049 Uiso 1 1 calc R . .
C50 C 0.5075(3) 0.6821(2) 0.4032(2) 0.0402(9) Uani 1 1 d . . .
H50 H 0.5713 0.7144 0.4125 0.048 Uiso 1 1 calc R . .
C51 C 0.4977(3) 0.5919(2) 0.3873(2) 0.0307(7) Uani 1 1 d . . .
H51 H 0.5550 0.5628 0.3862 0.037 Uiso 1 1 calc R . .
C52 C 0.5403(2) 0.2578(2) 0.36363(17) 0.0211(6) Uani 1 1 d . . .
C53 C 0.5156(2) 0.1695(2) 0.3606(2) 0.0296(7) Uani 1 1 d . . .
H53 H 0.4496 0.1434 0.3445 0.035 Uiso 1 1 calc R . .
C54 C 0.5862(3) 0.1191(3) 0.3809(2) 0.0380(8) Uani 1 1 d . . .
H54 H 0.5685 0.0588 0.3792 0.046 Uiso 1 1 calc R . .
C55 C 0.6826(3) 0.1570(3) 0.4035(2) 0.0411(10) Uani 1 1 d . . .
H55 H 0.7313 0.1227 0.4173 0.049 Uiso 1 1 calc R . .
C56 C 0.7080(2) 0.2438(3) 0.4060(2) 0.0406(9) Uani 1 1 d . . .
H56 H 0.7745 0.2691 0.4211 0.049 Uiso 1 1 calc R . .
C57 C 0.6375(2) 0.2952(2) 0.3866(2) 0.0304(7) Uani 1 1 d . . .
H57 H 0.6555 0.3555 0.3890 0.037 Uiso 1 1 calc R . .
B1 B 0.1283(2) 0.2027(2) 0.37965(19) 0.0180(6) Uani 1 1 d . . .
C60 C 0.0206(2) 0.1462(2) 0.34395(18) 0.0222(6) Uani 1 1 d . . .
C61 C -0.0403(2) 0.1673(3) 0.2821(2) 0.0353(8) Uani 1 1 d . . .
C62 C -0.1294(2) 0.1189(3) 0.2488(2) 0.0488(12) Uani 1 1 d . . .
C63 C -0.1626(3) 0.0471(3) 0.2784(3) 0.0517(13) Uani 1 1 d . . .
C64 C -0.1078(3) 0.0256(3) 0.3408(3) 0.0526(12) Uani 1 1 d . . .
C65 C -0.0181(2) 0.0756(2) 0.3725(3) 0.0359(8) Uani 1 1 d . . .
C66 C 0.1196(2) 0.2921(2) 0.45124(17) 0.0188(6) Uani 1 1 d . . .
C67 C 0.0336(2) 0.3216(2) 0.48123(18) 0.0218(6) Uani 1 1 d . . .
C68 C 0.0294(2) 0.4018(2) 0.53416(19) 0.0264(7) Uani 1 1 d . . .
C69 C 0.1143(2) 0.4585(2) 0.55879(19) 0.0278(7) Uani 1 1 d . . .
C70 C 0.2025(2) 0.4327(2) 0.53193(19) 0.0252(7) Uani 1 1 d . . .
C71 C 0.2036(2) 0.3515(2) 0.48040(18) 0.0209(6) Uani 1 1 d . . .
C72 C 0.2057(2) 0.1391(2) 0.40779(18) 0.0200(6) Uani 1 1 d . . .
C73 C 0.2300(2) 0.0702(2) 0.34696(18) 0.0209(6) Uani 1 1 d . . .
C74 C 0.2943(2) 0.0124(2) 0.3617(2) 0.0255(6) Uani 1 1 d . . .
C75 C 0.3385(2) 0.0223(2) 0.4414(2) 0.0281(7) Uani 1 1 d . . .
C76 C 0.3161(2) 0.0883(2) 0.50469(19) 0.0262(7) Uani 1 1 d . . .
C77 C 0.2505(2) 0.1439(2) 0.48725(18) 0.0208(6) Uani 1 1 d . . .
C107 C 0.0089(7) 0.4678(7) 0.2262(4) 0.157(5) Uani 1 1 d . . .
H10A H -0.0575 0.4464 0.2401 0.189 Uiso 1 1 calc R . .
H10B H 0.0191 0.5320 0.2466 0.189 Uiso 1 1 calc R . .
C204 C 1.1355(4) 0.8487(4) 0.4056(6) 0.113(3) Uani 1 1 d . . .
H20H H 1.1503 0.8036 0.4356 0.170 Uiso 1 1 calc R . .
H20I H 1.1372 0.9047 0.4460 0.170 Uiso 1 1 calc R . .
H20J H 1.1847 0.8540 0.3650 0.170 Uiso 1 1 calc R . .
C203 C 0.8756(6) 0.6578(5) 0.1854(5) 0.099(2) Uani 1 1 d . . .
H20K H 0.8073 0.6600 0.1633 0.119 Uiso 1 1 calc R . .
H20L H 0.8775 0.5985 0.1959 0.119 Uiso 1 1 calc R . .
C205 C 1.0366(6) 0.8244(7) 0.3608(4) 0.131(4) Uani 1 1 d . . .
H20M H 0.9911 0.8204 0.4054 0.158 Uiso 1 1 calc R . .
H20N H 1.0225 0.8763 0.3396 0.158 Uiso 1 1 calc R . .


_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
C202 C203 1.548(9) . ?
C202 H20A 0.9800 . ?
C202 H20B 0.9800 . ?
C202 H20C 0.9800 . ?
C206 C205 1.462(11) . ?
C206 C201 1.561(14) . ?
C206 H20D 0.9900 . ?
C206 H20E 0.9900 . ?
C201 C203 1.418(9) . ?
C201 H20F 0.9900 . ?
C201 H20G 0.9900 . ?
U1 O1 1.9521(19) . ?
U1 O2 2.024(2) . ?
U1 O5 2.2458(18) . ?
U1 O3 2.280(2) . ?
U1 O4 2.2795(19) . ?
U1 O6 2.317(2) . ?
U1 O7 2.4482(19) . ?
Si1 O2 1.665(2) . ?
Si1 C106 1.864(3) . ?
Si1 C11 1.866(3) . ?
Si1 C17 1.864(3) . ?
O6 C45 1.292(3) . ?
F2 C65 1.351(5) . ?
F3 C64 1.348(5) . ?
F4 C63 1.344(4) . ?
F5 C62 1.355(5) . ?
F6 C61 1.345(5) . ?
F7 C67 1.354(3) . ?
F8 C68 1.351(4) . ?
F9 C69 1.350(4) . ?
F10 C70 1.346(4) . ?
F11 C71 1.345(3) . ?
F12 C73 1.353(3) . ?
F13 C74 1.347(4) . ?
F14 C75 1.342(4) . ?
F15 C76 1.344(3) . ?
F16 C77 1.352(3) . ?
O4 C4 1.293(4) . ?
C106 C23 1.390(5) . ?
C106 C28 1.394(5) . ?
O5 C44 1.287(3) . ?
C100 C44 1.387(4) . ?
C100 C45 1.398(4) . ?
C100 H105 0.9500 . ?
O1 B1 1.525(4) . ?
O3 C2 1.274(4) . ?
C2 C3 1.397(5) . ?
C2 C36 1.486(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C30 1.487(4) . ?
C6 O7 1.458(4) . ?
C6 C7 1.488(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C107 1.388(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C107 1.421(7) . ?
C8 O7 1.450(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 C12 1.397(4) . ?
C11 C16 1.402(4) . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.390(5) . ?
C17 C18 1.402(5) . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C25 1.395(5) . ?
C23 H23 0.9500 . ?
C25 C26 1.377(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.370(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 C31 1.391(5) . ?
C30 C35 1.401(5) . ?
C31 C32 1.389(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.369(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C42 1.384(6) . ?
C36 C38 1.395(5) . ?
C38 C39 1.384(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C44 C52 1.487(4) . ?
C45 C46 1.486(4) . ?
C46 C51 1.391(5) . ?
C46 C47 1.392(4) . ?
C47 C48 1.389(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.375(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.389(5) . ?
C52 C57 1.393(4) . ?
C53 C54 1.386(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.369(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.392(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
B1 C60 1.646(4) . ?
B1 C66 1.647(4) . ?
B1 C72 1.648(4) . ?
C60 C65 1.366(5) . ?
C60 C61 1.393(5) . ?
C61 C62 1.385(5) . ?
C62 C63 1.368(7) . ?
C63 C64 1.354(7) . ?
C64 C65 1.395(5) . ?
C66 C67 1.386(4) . ?
C66 C71 1.394(4) . ?
C67 C68 1.379(5) . ?
C68 C69 1.374(5) . ?
C69 C70 1.377(5) . ?
C70 C71 1.376(4) . ?
C72 C73 1.388(4) . ?
C72 C77 1.388(4) . ?
C73 C74 1.382(4) . ?
C74 C75 1.376(5) . ?
C75 C76 1.373(5) . ?
C76 C77 1.381(4) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C204 C205 1.474(10) . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C203 H20K 0.9900 . ?
C203 H20L 0.9900 . ?
C205 H20M 0.9900 . ?
C205 H20N 0.9900 . ?

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
C203 C202 H20A 109.5 . . ?
C203 C202 H20B 109.5 . . ?
H20A C202 H20B 109.5 . . ?
C203 C202 H20C 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C205 C206 C201 124.3(6) . . ?
C205 C206 H20D 106.2 . . ?
C201 C206 H20D 106.2 . . ?
C205 C206 H20E 106.3 . . ?
C201 C206 H20E 106.3 . . ?
H20D C206 H20E 106.4 . . ?
C203 C201 C206 112.4(8) . . ?
C203 C201 H20F 109.1 . . ?
C206 C201 H20F 109.1 . . ?
C203 C201 H20G 109.1 . . ?
C206 C201 H20G 109.1 . . ?
H20F C201 H20G 107.8 . . ?
O1 U1 O2 175.06(8) . . ?
O1 U1 O5 88.92(7) . . ?
O2 U1 O5 95.42(8) . . ?
O1 U1 O3 98.30(8) . . ?
O2 U1 O3 85.28(8) . . ?
O5 U1 O3 72.62(7) . . ?
O1 U1 O4 89.99(8) . . ?
O2 U1 O4 87.98(8) . . ?
O5 U1 O4 142.84(7) . . ?
O3 U1 O4 70.81(7) . . ?
O1 U1 O6 94.10(8) . . ?
O2 U1 O6 85.13(8) . . ?
O5 U1 O6 70.69(7) . . ?
O3 U1 O6 140.89(7) . . ?
O4 U1 O6 146.37(7) . . ?
O1 U1 O7 91.04(8) . . ?
O2 U1 O7 84.06(8) . . ?
O5 U1 O7 144.59(7) . . ?
O3 U1 O7 142.10(7) . . ?
O4 U1 O7 72.56(7) . . ?
O6 U1 O7 74.00(7) . . ?
O2 Si1 C106 106.96(13) . . ?
O2 Si1 C11 107.26(12) . . ?
C106 Si1 C11 110.23(13) . . ?
O2 Si1 C17 106.55(12) . . ?
C106 Si1 C17 112.40(13) . . ?
C11 Si1 C17 113.05(15) . . ?
C45 O6 U1 136.69(18) . . ?
C4 O4 U1 138.00(18) . . ?
Si1 O2 U1 164.04(13) . . ?
C23 C106 C28 118.0(3) . . ?
C23 C106 Si1 122.4(2) . . ?
C28 C106 Si1 119.6(2) . . ?
C44 O5 U1 141.18(19) . . ?
C44 C100 C45 122.8(3) . . ?
C44 C100 H105 118.6 . . ?
C45 C100 H105 118.6 . . ?
B1 O1 U1 172.03(16) . . ?
C2 O3 U1 139.67(19) . . ?
O3 C2 C3 122.8(3) . . ?
O3 C2 C36 116.1(3) . . ?
C3 C2 C36 121.0(3) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
O4 C4 C3 123.5(3) . . ?
O4 C4 C30 115.1(3) . . ?
C3 C4 C30 121.4(3) . . ?
O7 C6 C7 105.4(3) . . ?
O7 C6 H6A 110.7 . . ?
C7 C6 H6A 110.7 . . ?
O7 C6 H6B 110.7 . . ?
C7 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
C107 C7 C6 107.3(4) . . ?
C107 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
C107 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C107 C8 O7 105.8(4) . . ?
C107 C8 H8A 110.6 . . ?
O7 C8 H8A 110.6 . . ?
C107 C8 H8B 110.6 . . ?
O7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C8 O7 C6 109.1(3) . . ?
C8 O7 U1 126.7(2) . . ?
C6 O7 U1 124.27(18) . . ?
C12 C11 C16 117.6(3) . . ?
C12 C11 Si1 121.8(2) . . ?
C16 C11 Si1 120.5(2) . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 121.1(3) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C22 C17 C18 118.1(3) . . ?
C22 C17 Si1 123.9(3) . . ?
C18 C17 Si1 118.0(3) . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.6(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 120.5(4) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C106 C23 C25 121.0(3) . . ?
C106 C23 H23 119.5 . . ?
C25 C23 H23 119.5 . . ?
C26 C25 C23 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C23 C25 H25 120.1 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C106 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C106 C28 H28 119.6 . . ?
C31 C30 C35 119.3(3) . . ?
C31 C30 C4 119.8(3) . . ?
C35 C30 C4 120.9(3) . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.9(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C30 119.6(4) . . ?
C34 C35 H35 120.2 . . ?
C30 C35 H35 120.2 . . ?
C42 C36 C38 119.7(3) . . ?
C42 C36 C2 118.8(3) . . ?
C38 C36 C2 121.5(3) . . ?
C39 C38 C36 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C36 C38 H38 120.1 . . ?
C40 C39 C38 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 119.5(5) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C36 C42 C41 120.4(4) . . ?
C36 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
O5 C44 C100 122.6(2) . . ?
O5 C44 C52 114.5(3) . . ?
C100 C44 C52 122.9(3) . . ?
O6 C45 C100 123.2(3) . . ?
O6 C45 C46 116.1(2) . . ?
C100 C45 C46 120.7(3) . . ?
C51 C46 C47 118.5(3) . . ?
C51 C46 C45 121.7(3) . . ?
C47 C46 C45 119.6(3) . . ?
C48 C47 C46 120.4(3) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 119.9(3) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 120.2(4) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 120.8(3) . . ?
C50 C51 H51 119.6 . . ?
C46 C51 H51 119.6 . . ?
C53 C52 C57 119.1(3) . . ?
C53 C52 C44 118.8(3) . . ?
C57 C52 C44 122.1(3) . . ?
C54 C53 C52 120.8(3) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C55 C54 C53 119.5(4) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C56 C55 C54 120.3(3) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 120.6(3) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C52 119.7(4) . . ?
C56 C57 H57 120.1 . . ?
C52 C57 H57 120.1 . . ?
O1 B1 C60 108.4(2) . . ?
O1 B1 C66 103.6(2) . . ?
C60 B1 C66 113.1(2) . . ?
O1 B1 C72 105.7(2) . . ?
C60 B1 C72 110.7(3) . . ?
C66 B1 C72 114.6(2) . . ?
C65 C60 C61 113.8(3) . . ?
C65 C60 B1 123.7(3) . . ?
C61 C60 B1 122.5(3) . . ?
F6 C61 C62 116.0(3) . . ?
F6 C61 C60 120.3(3) . . ?
C62 C61 C60 123.6(4) . . ?
C63 C62 F5 120.4(3) . . ?
C63 C62 C61 119.7(4) . . ?
F5 C62 C61 119.9(5) . . ?
F4 C63 C62 119.6(5) . . ?
F4 C63 C64 121.3(5) . . ?
C62 C63 C64 119.1(3) . . ?
F3 C64 C63 119.8(4) . . ?
F3 C64 C65 120.4(5) . . ?
C63 C64 C65 119.8(4) . . ?
F2 C65 C60 120.5(3) . . ?
F2 C65 C64 115.5(4) . . ?
C60 C65 C64 124.0(4) . . ?
C67 C66 C71 113.4(3) . . ?
C67 C66 B1 126.6(3) . . ?
C71 C66 B1 119.5(3) . . ?
F7 C67 C68 115.0(3) . . ?
F7 C67 C66 120.7(3) . . ?
C68 C67 C66 124.3(3) . . ?
F8 C68 C69 119.6(3) . . ?
F8 C68 C67 120.8(3) . . ?
C69 C68 C67 119.6(3) . . ?
F9 C69 C68 120.8(3) . . ?
F9 C69 C70 120.2(3) . . ?
C68 C69 C70 119.0(3) . . ?
F10 C70 C71 120.7(3) . . ?
F10 C70 C69 119.7(3) . . ?
C71 C70 C69 119.6(3) . . ?
F11 C71 C70 116.5(3) . . ?
F11 C71 C66 119.4(3) . . ?
C70 C71 C66 124.1(3) . . ?
C73 C72 C77 113.5(3) . . ?
C73 C72 B1 118.4(2) . . ?
C77 C72 B1 128.1(3) . . ?
F12 C73 C74 115.9(3) . . ?
F12 C73 C72 119.7(3) . . ?
C74 C73 C72 124.5(3) . . ?
F13 C74 C75 119.8(3) . . ?
F13 C74 C73 121.0(3) . . ?
C75 C74 C73 119.2(3) . . ?
F14 C75 C76 121.0(3) . . ?
F14 C75 C74 119.8(3) . . ?
C76 C75 C74 119.1(3) . . ?
F15 C76 C75 119.5(3) . . ?
F15 C76 C77 120.9(3) . . ?
C75 C76 C77 119.7(3) . . ?
F16 C77 C76 115.5(2) . . ?
F16 C77 C72 120.5(3) . . ?
C76 C77 C72 124.0(3) . . ?
C7 C107 C8 112.1(4) . . ?
C7 C107 H10A 109.2 . . ?
C8 C107 H10A 109.2 . . ?
C7 C107 H10B 109.2 . . ?
C8 C107 H10B 109.2 . . ?
H10A C107 H10B 107.9 . . ?
C205 C204 H20H 109.4 . . ?
C205 C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C205 C204 H20J 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
C201 C203 C202 123.5(9) . . ?
C201 C203 H20K 106.4 . . ?
C202 C203 H20K 106.5 . . ?
C201 C203 H20L 106.5 . . ?
C202 C203 H20L 106.5 . . ?
H20K C203 H20L 106.5 . . ?
C206 C205 C204 129.2(8) . . ?
C206 C205 H20M 105.0 . . ?
C204 C205 H20M 105.0 . . ?
C206 C205 H20N 104.9 . . ?
C204 C205 H20N 105.0 . . ?
H20M C205 H20N 105.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C205 C206 C201 C203 165.8(9) . . . . ?
O1 U1 O6 C45 106.9(3) . . . . ?
O2 U1 O6 C45 -78.0(3) . . . . ?
O5 U1 O6 C45 19.5(3) . . . . ?
O3 U1 O6 C45 -1.6(3) . . . . ?
O4 U1 O6 C45 -156.9(2) . . . . ?
O7 U1 O6 C45 -163.2(3) . . . . ?
O1 U1 O4 C4 -116.4(3) . . . . ?
O2 U1 O4 C4 68.1(3) . . . . ?
O5 U1 O4 C4 -28.2(4) . . . . ?
O3 U1 O4 C4 -17.6(3) . . . . ?
O6 U1 O4 C4 146.2(3) . . . . ?
O7 U1 O4 C4 152.5(3) . . . . ?
C106 Si1 O2 U1 161.0(4) . . . . ?
C11 Si1 O2 U1 -80.7(5) . . . . ?
C17 Si1 O2 U1 40.6(5) . . . . ?
O1 U1 O2 Si1 101.0(10) . . . . ?
O5 U1 O2 Si1 -50.2(4) . . . . ?
O3 U1 O2 Si1 -122.2(4) . . . . ?
O4 U1 O2 Si1 166.9(4) . . . . ?
O6 U1 O2 Si1 19.8(4) . . . . ?
O7 U1 O2 Si1 94.2(4) . . . . ?
O2 Si1 C106 C23 -156.9(3) . . . . ?
C11 Si1 C106 C23 86.8(3) . . . . ?
C17 Si1 C106 C23 -40.3(3) . . . . ?
O2 Si1 C106 C28 25.2(3) . . . . ?
C11 Si1 C106 C28 -91.1(3) . . . . ?
C17 Si1 C106 C28 141.8(3) . . . . ?
O1 U1 O5 C44 -108.2(3) . . . . ?
O2 U1 O5 C44 69.4(3) . . . . ?
O3 U1 O5 C44 152.8(3) . . . . ?
O4 U1 O5 C44 163.3(3) . . . . ?
O6 U1 O5 C44 -13.5(3) . . . . ?
O7 U1 O5 C44 -17.9(4) . . . . ?
O2 U1 O1 B1 -162.4(12) . . . . ?
O5 U1 O1 B1 -11.0(13) . . . . ?
O3 U1 O1 B1 61.3(13) . . . . ?
O4 U1 O1 B1 131.9(13) . . . . ?
O6 U1 O1 B1 -81.5(13) . . . . ?
O7 U1 O1 B1 -155.5(13) . . . . ?
O1 U1 O3 C2 101.9(3) . . . . ?
O2 U1 O3 C2 -74.7(3) . . . . ?
O5 U1 O3 C2 -171.9(3) . . . . ?
O4 U1 O3 C2 14.8(3) . . . . ?
O6 U1 O3 C2 -151.0(3) . . . . ?
O7 U1 O3 C2 -0.7(4) . . . . ?
U1 O3 C2 C3 -10.2(5) . . . . ?
U1 O3 C2 C36 171.2(2) . . . . ?
O3 C2 C3 C4 -1.5(5) . . . . ?
C36 C2 C3 C4 177.0(3) . . . . ?
U1 O4 C4 C3 16.0(5) . . . . ?
U1 O4 C4 C30 -164.2(2) . . . . ?
C2 C3 C4 O4 -1.2(5) . . . . ?
C2 C3 C4 C30 179.0(3) . . . . ?
O7 C6 C7 C107 1.2(8) . . . . ?
C107 C8 O7 C6 5.7(6) . . . . ?
C107 C8 O7 U1 -172.6(5) . . . . ?
C7 C6 O7 C8 -4.3(5) . . . . ?
C7 C6 O7 U1 174.1(3) . . . . ?
O1 U1 O7 C8 40.8(3) . . . . ?
O2 U1 O7 C8 -139.7(3) . . . . ?
O5 U1 O7 C8 -48.7(3) . . . . ?
O3 U1 O7 C8 145.8(3) . . . . ?
O4 U1 O7 C8 130.5(3) . . . . ?
O6 U1 O7 C8 -53.1(3) . . . . ?
O1 U1 O7 C6 -137.2(2) . . . . ?
O2 U1 O7 C6 42.2(2) . . . . ?
O5 U1 O7 C6 133.2(2) . . . . ?
O3 U1 O7 C6 -32.2(3) . . . . ?
O4 U1 O7 C6 -47.5(2) . . . . ?
O6 U1 O7 C6 128.8(2) . . . . ?
O2 Si1 C11 C12 -116.5(3) . . . . ?
C106 Si1 C11 C12 -0.4(3) . . . . ?
C17 Si1 C11 C12 126.4(3) . . . . ?
O2 Si1 C11 C16 59.0(3) . . . . ?
C106 Si1 C11 C16 175.1(3) . . . . ?
C17 Si1 C11 C16 -58.1(3) . . . . ?
C16 C11 C12 C13 0.6(5) . . . . ?
Si1 C11 C12 C13 176.3(3) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C11 0.6(6) . . . . ?
C12 C11 C16 C15 -0.6(5) . . . . ?
Si1 C11 C16 C15 -176.3(3) . . . . ?
O2 Si1 C17 C22 -117.0(3) . . . . ?
C106 Si1 C17 C22 126.2(3) . . . . ?
C11 Si1 C17 C22 0.6(3) . . . . ?
O2 Si1 C17 C18 60.2(3) . . . . ?
C106 Si1 C17 C18 -56.6(3) . . . . ?
C11 Si1 C17 C18 177.8(2) . . . . ?
C22 C17 C18 C19 -0.9(5) . . . . ?
Si1 C17 C18 C19 -178.2(3) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C18 C17 C22 C21 0.8(5) . . . . ?
Si1 C17 C22 C21 178.0(3) . . . . ?
C20 C21 C22 C17 -0.5(5) . . . . ?
C28 C106 C23 C25 2.0(5) . . . . ?
Si1 C106 C23 C25 -175.9(3) . . . . ?
C106 C23 C25 C26 -0.7(6) . . . . ?
C23 C25 C26 C27 -1.0(6) . . . . ?
C25 C26 C27 C28 1.5(6) . . . . ?
C26 C27 C28 C106 -0.2(6) . . . . ?
C23 C106 C28 C27 -1.5(5) . . . . ?
Si1 C106 C28 C27 176.5(3) . . . . ?
O4 C4 C30 C31 -23.0(4) . . . . ?
C3 C4 C30 C31 156.7(3) . . . . ?
O4 C4 C30 C35 155.5(3) . . . . ?
C3 C4 C30 C35 -24.8(5) . . . . ?
C35 C30 C31 C32 0.2(5) . . . . ?
C4 C30 C31 C32 178.8(3) . . . . ?
C30 C31 C32 C33 -1.2(5) . . . . ?
C31 C32 C33 C34 1.1(6) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C33 C34 C35 C30 -0.8(6) . . . . ?
C31 C30 C35 C34 0.8(5) . . . . ?
C4 C30 C35 C34 -177.8(3) . . . . ?
O3 C2 C36 C42 16.6(5) . . . . ?
C3 C2 C36 C42 -162.0(4) . . . . ?
O3 C2 C36 C38 -162.3(3) . . . . ?
C3 C2 C36 C38 19.0(5) . . . . ?
C42 C36 C38 C39 1.5(6) . . . . ?
C2 C36 C38 C39 -179.5(4) . . . . ?
C36 C38 C39 C40 1.0(7) . . . . ?
C38 C39 C40 C41 -1.7(8) . . . . ?
C39 C40 C41 C42 -0.1(8) . . . . ?
C38 C36 C42 C41 -3.3(7) . . . . ?
C2 C36 C42 C41 177.7(4) . . . . ?
C40 C41 C42 C36 2.6(8) . . . . ?
U1 O5 C44 C100 7.1(5) . . . . ?
U1 O5 C44 C52 -173.7(2) . . . . ?
C45 C100 C44 O5 3.0(5) . . . . ?
C45 C100 C44 C52 -176.1(3) . . . . ?
U1 O6 C45 C100 -19.7(4) . . . . ?
U1 O6 C45 C46 160.34(19) . . . . ?
C44 C100 C45 O6 3.2(5) . . . . ?
C44 C100 C45 C46 -176.8(3) . . . . ?
O6 C45 C46 C51 -156.8(3) . . . . ?
C100 C45 C46 C51 23.3(4) . . . . ?
O6 C45 C46 C47 18.7(4) . . . . ?
C100 C45 C46 C47 -161.3(3) . . . . ?
C51 C46 C47 C48 1.1(5) . . . . ?
C45 C46 C47 C48 -174.5(3) . . . . ?
C46 C47 C48 C49 0.5(5) . . . . ?
C47 C48 C49 C50 -1.5(6) . . . . ?
C48 C49 C50 C51 1.0(6) . . . . ?
C49 C50 C51 C46 0.5(5) . . . . ?
C47 C46 C51 C50 -1.6(5) . . . . ?
C45 C46 C51 C50 173.9(3) . . . . ?
O5 C44 C52 C53 -21.0(4) . . . . ?
C100 C44 C52 C53 158.2(3) . . . . ?
O5 C44 C52 C57 157.3(3) . . . . ?
C100 C44 C52 C57 -23.5(4) . . . . ?
C57 C52 C53 C54 0.6(5) . . . . ?
C44 C52 C53 C54 178.9(3) . . . . ?
C52 C53 C54 C55 -0.7(5) . . . . ?
C53 C54 C55 C56 0.1(6) . . . . ?
C54 C55 C56 C57 0.5(6) . . . . ?
C55 C56 C57 C52 -0.6(5) . . . . ?
C53 C52 C57 C56 0.1(5) . . . . ?
C44 C52 C57 C56 -178.2(3) . . . . ?
U1 O1 B1 C60 -138.5(12) . . . . ?
U1 O1 B1 C66 101.0(13) . . . . ?
U1 O1 B1 C72 -19.8(14) . . . . ?
O1 B1 C60 C65 147.7(3) . . . . ?
C66 B1 C60 C65 -97.9(4) . . . . ?
C72 B1 C60 C65 32.2(4) . . . . ?
O1 B1 C60 C61 -33.3(4) . . . . ?
C66 B1 C60 C61 81.1(4) . . . . ?
C72 B1 C60 C61 -148.7(3) . . . . ?
C65 C60 C61 F6 173.6(3) . . . . ?
B1 C60 C61 F6 -5.5(5) . . . . ?
C65 C60 C61 C62 -3.4(5) . . . . ?
B1 C60 C61 C62 177.5(3) . . . . ?
F6 C61 C62 C63 -175.6(3) . . . . ?
C60 C61 C62 C63 1.6(6) . . . . ?
F6 C61 C62 F5 2.1(5) . . . . ?
C60 C61 C62 F5 179.3(3) . . . . ?
F5 C62 C63 F4 1.3(6) . . . . ?
C61 C62 C63 F4 179.0(3) . . . . ?
F5 C62 C63 C64 -176.8(4) . . . . ?
C61 C62 C63 C64 0.9(6) . . . . ?
F4 C63 C64 F3 -1.0(6) . . . . ?
C62 C63 C64 F3 177.1(4) . . . . ?
F4 C63 C64 C65 -179.4(4) . . . . ?
C62 C63 C64 C65 -1.3(6) . . . . ?
C61 C60 C65 F2 -175.8(3) . . . . ?
B1 C60 C65 F2 3.3(5) . . . . ?
C61 C60 C65 C64 3.0(5) . . . . ?
B1 C60 C65 C64 -177.9(3) . . . . ?
F3 C64 C65 F2 -0.3(6) . . . . ?
C63 C64 C65 F2 178.1(4) . . . . ?
F3 C64 C65 C60 -179.2(4) . . . . ?
C63 C64 C65 C60 -0.8(6) . . . . ?
O1 B1 C66 C67 116.8(3) . . . . ?
C60 B1 C66 C67 -0.4(4) . . . . ?
C72 B1 C66 C67 -128.6(3) . . . . ?
O1 B1 C66 C71 -55.7(3) . . . . ?
C60 B1 C66 C71 -172.9(3) . . . . ?
C72 B1 C66 C71 58.9(4) . . . . ?
C71 C66 C67 F7 -179.1(3) . . . . ?
B1 C66 C67 F7 8.0(4) . . . . ?
C71 C66 C67 C68 0.5(4) . . . . ?
B1 C66 C67 C68 -172.3(3) . . . . ?
F7 C67 C68 F8 -0.3(4) . . . . ?
C66 C67 C68 F8 -180.0(3) . . . . ?
F7 C67 C68 C69 -179.0(3) . . . . ?
C66 C67 C68 C69 1.3(5) . . . . ?
F8 C68 C69 F9 -1.0(5) . . . . ?
C67 C68 C69 F9 177.7(3) . . . . ?
F8 C68 C69 C70 179.3(3) . . . . ?
C67 C68 C69 C70 -2.0(5) . . . . ?
F9 C69 C70 F10 1.3(5) . . . . ?
C68 C69 C70 F10 -179.0(3) . . . . ?
F9 C69 C70 C71 -178.9(3) . . . . ?
C68 C69 C70 C71 0.8(5) . . . . ?
F10 C70 C71 F11 1.7(4) . . . . ?
C69 C70 C71 F11 -178.2(3) . . . . ?
F10 C70 C71 C66 -179.0(3) . . . . ?
C69 C70 C71 C66 1.2(5) . . . . ?
C67 C66 C71 F11 177.5(2) . . . . ?
B1 C66 C71 F11 -9.0(4) . . . . ?
C67 C66 C71 C70 -1.8(4) . . . . ?
B1 C66 C71 C70 171.7(3) . . . . ?
O1 B1 C72 C73 -56.1(3) . . . . ?
C60 B1 C72 C73 61.1(3) . . . . ?
C66 B1 C72 C73 -169.5(3) . . . . ?
O1 B1 C72 C77 125.3(3) . . . . ?
C60 B1 C72 C77 -117.6(3) . . . . ?
C66 B1 C72 C77 11.8(4) . . . . ?
C77 C72 C73 F12 177.2(3) . . . . ?
B1 C72 C73 F12 -1.7(4) . . . . ?
C77 C72 C73 C74 -1.7(4) . . . . ?
B1 C72 C73 C74 179.5(3) . . . . ?
F12 C73 C74 F13 0.7(4) . . . . ?
C72 C73 C74 F13 179.6(3) . . . . ?
F12 C73 C74 C75 -179.0(3) . . . . ?
C72 C73 C74 C75 -0.1(5) . . . . ?
F13 C74 C75 F14 0.1(5) . . . . ?
C73 C74 C75 F14 179.8(3) . . . . ?
F13 C74 C75 C76 -178.4(3) . . . . ?
C73 C74 C75 C76 1.2(5) . . . . ?
F14 C75 C76 F15 0.9(5) . . . . ?
C74 C75 C76 F15 179.4(3) . . . . ?
F14 C75 C76 C77 -179.1(3) . . . . ?
C74 C75 C76 C77 -0.5(5) . . . . ?
F15 C76 C77 F16 -1.4(4) . . . . ?
C75 C76 C77 F16 178.5(3) . . . . ?
F15 C76 C77 C72 178.7(3) . . . . ?
C75 C76 C77 C72 -1.4(5) . . . . ?
C73 C72 C77 F16 -177.5(3) . . . . ?
B1 C72 C77 F16 1.2(5) . . . . ?
C73 C72 C77 C76 2.4(4) . . . . ?
B1 C72 C77 C76 -178.9(3) . . . . ?
C6 C7 C107 C8 2.4(11) . . . . ?
O7 C8 C107 C7 -5.0(10) . . . . ?
C206 C201 C203 C202 -33.1(13) . . . . ?
C201 C206 C205 C204 162.9(10) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 994968'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H52 B F15 O7 Si U'
_chemical_formula_weight         1543.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
U U -9.6767 9.6646 '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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   12.8552(3)
_cell_length_b                   15.7463(3)
_cell_length_c                   16.5535(3)
_cell_angle_alpha                100.0090(10)
_cell_angle_beta                 103.5920(10)
_cell_angle_gamma                90.5930(10)
_cell_volume                     3202.79(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524
_exptl_absorpt_coefficient_mu    2.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4171
_exptl_absorpt_correction_T_max  0.7775
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_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_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31034
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         28.28
_reflns_number_total             15762
_reflns_number_gt                14311
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0500P)²+0.5680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15762
_refine_ls_number_parameters     829
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

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
F3 F 0.5486(2) 1.24187(14) 0.81940(16) 0.0560(7) Uani 1 1 d . . .
U1 U 0.841790(7) 0.807845(6) 0.651192(6) 0.01225(4) Uani 1 1 d . . .
O1 O 0.71488(15) 0.86050(13) 0.68038(12) 0.0157(4) Uani 1 1 d . . .
O2 O 0.97067(16) 0.75456(14) 0.61804(13) 0.0206(4) Uani 1 1 d . . .
O5 O 0.79936(16) 0.68563(12) 0.69303(12) 0.0171(4) Uani 1 1 d . . .
O3 O 0.74181(16) 0.71329(13) 0.53667(12) 0.0178(4) Uani 1 1 d . . .
O7 O 0.93902(16) 0.93956(13) 0.69053(12) 0.0182(4) Uani 1 1 d . . .
O6 O 0.93388(16) 0.82274(13) 0.78685(12) 0.0175(4) Uani 1 1 d . . .
O4 O 0.80855(16) 0.87848(13) 0.52915(12) 0.0202(4) Uani 1 1 d . . .
Si1 Si 1.08353(7) 0.70053(7) 0.63517(7) 0.0308(2) Uani 1 1 d . . .
F10 F 0.55986(14) 0.69506(11) 0.63277(11) 0.0222(4) Uani 1 1 d . . .
F15 F 0.77158(13) 0.92339(11) 0.85706(11) 0.0226(4) Uani 1 1 d . . .
F6 F 0.47028(16) 0.97446(11) 0.57968(12) 0.0304(4) Uani 1 1 d . . .
C47 C 0.5178(2) 0.83893(18) 0.61848(17) 0.0156(5) Uani 1 1 d . . .
C52 C 0.5006(2) 0.74985(19) 0.58887(19) 0.0180(6) Uani 1 1 d . . .
C4 C 1.0200(2) 0.84905(18) 0.93047(17) 0.0160(5) Uani 1 1 d . . .
C1 C 0.9938(2) 0.87697(18) 0.84710(17) 0.0152(5) Uani 1 1 d . . .
C18 C 0.7641(2) 0.60748(18) 0.66224(18) 0.0180(6) Uani 1 1 d . . .
C16 C 0.7131(2) 0.63272(18) 0.51651(18) 0.0166(5) Uani 1 1 d . . .
F7 F 0.32292(16) 0.90436(12) 0.44326(12) 0.0330(5) Uani 1 1 d . . .
F11 F 0.45018(14) 0.74888(13) 0.74207(12) 0.0285(4) Uani 1 1 d . . .
F14 F 0.79366(16) 0.86481(15) 1.00074(12) 0.0358(5) Uani 1 1 d . . .
F13 F 0.65262(19) 0.74035(17) 1.01434(14) 0.0463(6) Uani 1 1 d . . .
C25 C 0.6605(2) 0.60102(19) 0.42589(18) 0.0202(6) Uani 1 1 d . . .
C15 C 0.9681(3) 1.1154(2) 0.69198(19) 0.0224(6) Uani 1 1 d . . .
H15 H 0.9021 1.0883 0.6582 0.027 Uiso 1 1 calc R . .
C10 C 1.0349(2) 1.07165(18) 0.74903(17) 0.0177(6) Uani 1 1 d . . .
C17 C 0.7269(2) 0.57732(18) 0.57535(18) 0.0193(6) Uani 1 1 d . . .
H17 H 0.7104 0.5172 0.5556 0.023 Uiso 1 1 calc R . .
C3 C 0.9996(2) 0.98394(18) 0.75692(18) 0.0170(5) Uani 1 1 d . . .
C9 C 1.0770(2) 0.9020(2) 1.00458(18) 0.0205(6) Uani 1 1 d . . .
H9 H 1.1022 0.9584 1.0029 0.025 Uiso 1 1 calc R . .
C2 C 1.0300(2) 0.95603(18) 0.83468(18) 0.0176(5) Uani 1 1 d . . .
H2 H 1.0772 0.9926 0.8807 0.021 Uiso 1 1 calc R . .
F9 F 0.41278(17) 0.62723(12) 0.49288(13) 0.0331(5) Uani 1 1 d . . .
F8 F 0.28947(16) 0.73044(13) 0.39837(12) 0.0328(4) Uani 1 1 d . . .
C48 C 0.4571(2) 0.88767(19) 0.56450(18) 0.0195(6) Uani 1 1 d . . .
C51 C 0.4258(2) 0.71337(19) 0.5165(2) 0.0216(6) Uani 1 1 d . . .
C49 C 0.3807(2) 0.8530(2) 0.49149(19) 0.0217(6) Uani 1 1 d . . .
C50 C 0.3644(2) 0.7648(2) 0.46803(19) 0.0221(6) Uani 1 1 d . . .
F1 F 0.75880(15) 1.03353(12) 0.70981(13) 0.0285(4) Uani 1 1 d . . .
F5 F 0.43291(15) 0.95022(14) 0.76553(14) 0.0353(5) Uani 1 1 d . . .
F12 F 0.48343(18) 0.68225(15) 0.88158(15) 0.0418(5) Uani 1 1 d . . .
C53 C 0.6141(2) 0.83519(19) 0.78888(18) 0.0174(5) Uani 1 1 d . . .
C54 C 0.6981(2) 0.8618(2) 0.85919(18) 0.0198(6) Uani 1 1 d . . .
C58 C 0.5414(2) 0.7761(2) 0.80194(19) 0.0223(6) Uani 1 1 d . . .
C11 C 1.1328(2) 1.11194(19) 0.79657(18) 0.0207(6) Uani 1 1 d . . .
H11 H 1.1791 1.0830 0.8354 0.025 Uiso 1 1 calc R . .
C12 C 1.1627(3) 1.1935(2) 0.7874(2) 0.0253(7) Uani 1 1 d . . .
H12 H 1.2300 1.2199 0.8193 0.030 Uiso 1 1 calc R . .
C13 C 1.0951(3) 1.2373(2) 0.7320(2) 0.0273(7) Uani 1 1 d . . .
H13 H 1.1156 1.2938 0.7267 0.033 Uiso 1 1 calc R . .
C8 C 1.0969(3) 0.8728(2) 1.08034(19) 0.0243(6) Uani 1 1 d . . .
H8 H 1.1362 0.9091 1.1305 0.029 Uiso 1 1 calc R . .
B1 B 0.6105(2) 0.8784(2) 0.7044(2) 0.0157(6) Uani 1 1 d . . .
C41 C 0.5978(2) 0.98227(19) 0.73535(17) 0.0182(6) Uani 1 1 d . . .
C46 C 0.5092(2) 1.0099(2) 0.7653(2) 0.0262(7) Uani 1 1 d . . .
C57 C 0.5550(3) 0.7423(2) 0.8748(2) 0.0293(7) Uani 1 1 d . . .
C5 C 0.9837(3) 0.7665(2) 0.9346(2) 0.0250(6) Uani 1 1 d . . .
H5 H 0.9452 0.7296 0.8845 0.030 Uiso 1 1 calc R . .
C7 C 1.0598(3) 0.7906(2) 1.0838(2) 0.0292(7) Uani 1 1 d . . .
H7 H 1.0734 0.7709 1.1362 0.035 Uiso 1 1 calc R . .
C6 C 1.0031(3) 0.7376(2) 1.0107(2) 0.0306(7) Uani 1 1 d . . .
H6 H 0.9775 0.6815 1.0128 0.037 Uiso 1 1 calc R . .
F2 F 0.7265(2) 1.19697(13) 0.76177(16) 0.0454(6) Uani 1 1 d . . .
F4 F 0.40209(19) 1.11589(16) 0.82003(16) 0.0521(7) Uani 1 1 d . . .
C19 C 0.7589(3) 0.5526(2) 0.72537(19) 0.0267(7) Uani 1 1 d . . .
C26 C 0.6816(3) 0.6466(2) 0.3661(2) 0.0256(7) Uani 1 1 d . . .
H26 H 0.7290 0.6965 0.3837 0.031 Uiso 1 1 calc R . .
C42 C 0.6689(2) 1.0494(2) 0.73609(19) 0.0229(6) Uani 1 1 d . . .
C30 C 0.5898(3) 0.5285(2) 0.3990(2) 0.0282(7) Uani 1 1 d . . .
H30 H 0.5745 0.4970 0.4392 0.034 Uiso 1 1 calc R . .
C24 C 0.7553(3) 0.5930(2) 0.8065(2) 0.0295(7) Uani 1 1 d . . .
H24 H 0.7579 0.6543 0.8201 0.035 Uiso 1 1 calc R . .
C34 C 0.7029(3) 0.8875(2) 0.4760(2) 0.0259(7) Uani 1 1 d . . .
H34A H 0.6647 0.9334 0.5043 0.031 Uiso 1 1 calc R . .
H34B H 0.6589 0.8326 0.4624 0.031 Uiso 1 1 calc R . .
C31 C 0.8915(3) 0.9124(3) 0.4949(2) 0.0350(8) Uani 1 1 d . . .
H31A H 0.9287 0.8649 0.4678 0.042 Uiso 1 1 calc R . .
H31B H 0.9450 0.9503 0.5399 0.042 Uiso 1 1 calc R . .
C33 C 0.7260(3) 0.9116(3) 0.3968(2) 0.0420(10) Uani 1 1 d . . .
H33A H 0.7322 0.8595 0.3554 0.050 Uiso 1 1 calc R . .
H33B H 0.6696 0.9470 0.3699 0.050 Uiso 1 1 calc R . .
C32 C 0.8320(4) 0.9628(3) 0.4308(3) 0.0461(11) Uani 1 1 d . . .
H32A H 0.8699 0.9650 0.3855 0.055 Uiso 1 1 calc R . .
H32B H 0.8221 1.0225 0.4576 0.055 Uiso 1 1 calc R . .
C39 C 1.0523(3) 0.5987(3) 0.6685(3) 0.0427(10) Uani 1 1 d . . .
H39A H 1.0307 0.6129 0.7226 0.051 Uiso 1 1 calc R . .
H39B H 0.9908 0.5672 0.6257 0.051 Uiso 1 1 calc R . .
C35 C 1.1244(4) 0.6813(3) 0.5337(3) 0.0542(12) Uani 1 1 d . . .
H35A H 1.1396 0.7377 0.5190 0.065 Uiso 1 1 calc R . .
H35B H 1.1915 0.6501 0.5410 0.065 Uiso 1 1 calc R . .
C36 C 1.0398(5) 0.6292(3) 0.4608(3) 0.0687(17) Uani 1 1 d . . .
H36A H 1.0257 0.5726 0.4742 0.103 Uiso 1 1 calc R . .
H36B H 1.0660 0.6214 0.4091 0.103 Uiso 1 1 calc R . .
H36C H 0.9735 0.6602 0.4524 0.103 Uiso 1 1 calc R . .
C14 C 0.9978(3) 1.1981(2) 0.6845(2) 0.0265(7) Uani 1 1 d . . .
H14 H 0.9512 1.2279 0.6467 0.032 Uiso 1 1 calc R . .
C43 C 0.6537(3) 1.1360(2) 0.7635(2) 0.0310(8) Uani 1 1 d . . .
C27 C 0.6337(3) 0.6195(2) 0.2808(2) 0.0361(8) Uani 1 1 d . . .
H27 H 0.6488 0.6506 0.2402 0.043 Uiso 1 1 calc R . .
C29 C 0.5415(3) 0.5021(3) 0.3136(2) 0.0393(9) Uani 1 1 d . . .
H29 H 0.4929 0.4528 0.2957 0.047 Uiso 1 1 calc R . .
C44 C 0.5644(3) 1.1585(2) 0.7922(2) 0.0361(9) Uani 1 1 d . . .
C28 C 0.5640(4) 0.5470(3) 0.2551(2) 0.0437(10) Uani 1 1 d . . .
H28 H 0.5316 0.5283 0.1967 0.052 Uiso 1 1 calc R . .
C20 C 0.7551(4) 0.4633(2) 0.7064(2) 0.0548(14) Uani 1 1 d . . .
H20 H 0.7566 0.4349 0.6512 0.066 Uiso 1 1 calc R . .
C23 C 0.7480(4) 0.5444(3) 0.8673(2) 0.0505(12) Uani 1 1 d . . .
H23 H 0.7460 0.5724 0.9225 0.061 Uiso 1 1 calc R . .
C59 C 0.5174(4) 0.0468(4) 0.0123(3) 0.0717(18) Uani 1 1 d . . .
H59A H 0.5076 0.0680 0.0698 0.086 Uiso 1 1 calc R . .
H59B H 0.4695 0.0788 -0.0266 0.086 Uiso 1 1 calc R . .
C40 C 1.1476(5) 0.5390(4) 0.6797(4) 0.0694(16) Uani 1 1 d . . .
H40A H 1.1667 0.5217 0.6255 0.104 Uiso 1 1 calc R . .
H40B H 1.1271 0.4875 0.6993 0.104 Uiso 1 1 calc R . .
H40C H 1.2092 0.5699 0.7214 0.104 Uiso 1 1 calc R . .
C22 C 0.7436(6) 0.4566(3) 0.8481(3) 0.082(2) Uani 1 1 d . . .
H22 H 0.7368 0.4234 0.8896 0.099 Uiso 1 1 calc R . .
C21 C 0.7489(6) 0.4155(3) 0.7679(3) 0.094(3) Uani 1 1 d . . .
H21 H 0.7484 0.3543 0.7552 0.113 Uiso 1 1 calc R . .
C45 C 0.4910(3) 1.0949(2) 0.7931(2) 0.0353(9) Uani 1 1 d . . .
C37 C 1.1835(3) 0.7724(4) 0.7213(3) 0.0610(14) Uani 1 1 d . . .
H37A H 1.1545 0.7853 0.7722 0.073 Uiso 1 1 calc R . .
H37B H 1.2501 0.7416 0.7361 0.073 Uiso 1 1 calc R . .
C38 C 1.2094(4) 0.8552(4) 0.6962(5) 0.088(2) Uani 1 1 d . . .
H38A H 1.2494 0.8436 0.6522 0.132 Uiso 1 1 calc R . .
H38B H 1.2530 0.8942 0.7455 0.132 Uiso 1 1 calc R . .
H38C H 1.1428 0.8823 0.6744 0.132 Uiso 1 1 calc R . .
C55 C 0.7128(3) 0.8324(2) 0.93463(19) 0.0273(7) Uani 1 1 d . . .
C56 C 0.6398(3) 0.7704(2) 0.9415(2) 0.0317(8) Uani 1 1 d . . .
C60 C 0.6317(4) 0.0684(4) 0.0116(3) 0.0743(18) Uani 1 1 d . . .
H60A H 0.6426 0.0456 -0.0452 0.089 Uiso 1 1 calc R . .
H60B H 0.6801 0.0388 0.0525 0.089 Uiso 1 1 calc R . .
C61 C 0.6624(5) 0.1647(4) 0.0337(4) 0.093(2) Uani 1 1 d . . .
H61A H 0.6076 0.1958 0.0003 0.140 Uiso 1 1 calc R . .
H61B H 0.7317 0.1750 0.0210 0.140 Uiso 1 1 calc R . .
H61C H 0.6679 0.1852 0.0940 0.140 Uiso 1 1 calc R . .
C15A C 0.0039(7) 0.4267(8) 0.8538(9) 0.150(5) Uiso 0.618(5) 1 d PD . .
C16A C 0.1055(5) 0.4652(5) 0.8814(5) 0.0636(19) Uiso 0.618(5) 1 d PD . .
C17A C 0.1997(5) 0.4282(4) 0.9017(6) 0.0326(12) Uiso 0.618(5) 1 d PD . .
C18A C 0.2930(5) 0.4810(4) 0.9270(5) 0.0484(15) Uiso 0.618(5) 1 d PD . .
C19A C 0.2854(6) 0.5680(5) 0.9327(7) 0.074(2) Uiso 0.618(5) 1 d PD . .
C20A C 0.1883(7) 0.6018(5) 0.9156(7) 0.073(3) Uiso 0.618(5) 1 d PD . .
C21A C 0.0987(6) 0.5527(5) 0.8871(7) 0.084(3) Uiso 0.618(5) 1 d PD . .
C16B C 0.3478(7) 0.5466(6) 0.9431(7) 0.0636(19) Uiso 0.382(5) 1 d PD . .
C17B C 0.2687(7) 0.6013(5) 0.9281(6) 0.0326(12) Uiso 0.382(5) 1 d PD . .
C18B C 0.1634(7) 0.5750(7) 0.9018(9) 0.0484(15) Uiso 0.382(5) 1 d PD . .
C19B C 0.1399(8) 0.4892(7) 0.8970(11) 0.074(2) Uiso 0.382(5) 1 d PD . .
C20B C 0.2204(9) 0.4320(7) 0.9063(15) 0.073(3) Uiso 0.382(5) 1 d PD . .
C21B C 0.3227(9) 0.4614(7) 0.9332(13) 0.084(3) Uiso 0.382(5) 1 d PD . .
C15B C 0.4088(12) 0.4099(10) 0.9510(15) 0.150(5) Uiso 0.382(5) 1 d PD . .


_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
F3 C44 1.345(4) . ?
U1 O1 1.9600(19) . ?
U1 O2 2.011(2) . ?
U1 O6 2.2496(19) . ?
U1 O5 2.2583(19) . ?
U1 O3 2.3014(19) . ?
U1 O7 2.320(2) . ?
U1 O4 2.426(2) . ?
O1 B1 1.503(4) . ?
O2 Si1 1.681(2) . ?
O5 C18 1.281(3) . ?
O3 C16 1.282(3) . ?
O7 C3 1.274(3) . ?
O6 C1 1.283(3) . ?
O4 C31 1.457(4) . ?
O4 C34 1.458(4) . ?
Si1 C39 1.853(4) . ?
Si1 C35 1.852(4) . ?
Si1 C37 1.874(5) . ?
F10 C52 1.351(3) . ?
F15 C54 1.357(4) . ?
F6 C48 1.347(3) . ?
C47 C48 1.385(4) . ?
C47 C52 1.400(4) . ?
C47 B1 1.646(4) . ?
C52 C51 1.377(4) . ?
C4 C9 1.395(4) . ?
C4 C5 1.395(4) . ?
C4 C1 1.485(4) . ?
C1 C2 1.390(4) . ?
C18 C17 1.399(4) . ?
C18 C19 1.479(4) . ?
C16 C17 1.400(4) . ?
C16 C25 1.487(4) . ?
F7 C49 1.343(3) . ?
F11 C58 1.355(4) . ?
F14 C55 1.341(4) . ?
F13 C56 1.346(4) . ?
C25 C26 1.392(4) . ?
C25 C30 1.392(4) . ?
C15 C14 1.387(4) . ?
C15 C10 1.401(4) . ?
C10 C11 1.396(4) . ?
C10 C3 1.486(4) . ?
C3 C2 1.402(4) . ?
C9 C8 1.379(4) . ?
F9 C51 1.342(3) . ?
F8 C50 1.342(3) . ?
C48 C49 1.387(4) . ?
C51 C50 1.366(4) . ?
C49 C50 1.375(4) . ?
F1 C42 1.339(4) . ?
F5 C46 1.352(4) . ?
F12 C57 1.349(4) . ?
C53 C58 1.390(4) . ?
C53 C54 1.389(4) . ?
C53 B1 1.650(4) . ?
C54 C55 1.379(4) . ?
C58 C57 1.377(4) . ?
C11 C12 1.380(4) . ?
C12 C13 1.390(5) . ?
C13 C14 1.385(5) . ?
C8 C7 1.390(5) . ?
B1 C41 1.649(4) . ?
C41 C42 1.387(4) . ?
C41 C46 1.390(4) . ?
C46 C45 1.378(5) . ?
C57 C56 1.363(5) . ?
C5 C6 1.382(4) . ?
C7 C6 1.383(5) . ?
F2 C43 1.342(4) . ?
F4 C45 1.346(4) . ?
C19 C20 1.384(5) . ?
C19 C24 1.393(4) . ?
C26 C27 1.389(5) . ?
C42 C43 1.390(4) . ?
C30 C29 1.392(5) . ?
C24 C23 1.386(5) . ?
C34 C33 1.517(5) . ?
C31 C32 1.506(5) . ?
C33 C32 1.511(6) . ?
C39 C40 1.548(5) . ?
C35 C36 1.527(7) . ?
C43 C44 1.370(5) . ?
C27 C28 1.384(5) . ?
C29 C28 1.374(6) . ?
C44 C45 1.374(6) . ?
C20 C21 1.382(6) . ?
C23 C22 1.361(6) . ?
C59 C59 1.495(12) 2_655 ?
C59 C60 1.507(8) . ?
C22 C21 1.390(7) . ?
C37 C38 1.492(8) . ?
C55 C56 1.385(5) . ?
C60 C61 1.522(9) . ?
C15A C16A 1.375(7) . ?
C16A C17A 1.345(7) . ?
C16A C21A 1.369(7) . ?
C17A C18A 1.388(6) . ?
C18A C19A 1.363(7) . ?
C19A C20A 1.350(7) . ?
C20A C21A 1.322(7) . ?
C16B C17B 1.345(8) . ?
C16B C21B 1.350(8) . ?
C17B C18B 1.358(8) . ?
C18B C19B 1.366(8) . ?
C19B C20B 1.377(8) . ?
C20B C21B 1.335(8) . ?
C21B C15B 1.384(8) . ?

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
O1 U1 O2 178.43(8) . . ?
O1 U1 O6 93.57(8) . . ?
O2 U1 O6 87.89(8) . . ?
O1 U1 O5 90.12(8) . . ?
O2 U1 O5 90.80(8) . . ?
O6 U1 O5 75.16(7) . . ?
O1 U1 O3 93.18(8) . . ?
O2 U1 O3 85.93(8) . . ?
O6 U1 O3 145.03(7) . . ?
O5 U1 O3 70.55(7) . . ?
O1 U1 O7 91.77(8) . . ?
O2 U1 O7 88.17(8) . . ?
O6 U1 O7 70.72(7) . . ?
O5 U1 O7 145.88(7) . . ?
O3 U1 O7 143.23(7) . . ?
O1 U1 O4 88.34(7) . . ?
O2 U1 O4 90.15(8) . . ?
O6 U1 O4 142.99(7) . . ?
O5 U1 O4 141.84(7) . . ?
O3 U1 O4 71.47(7) . . ?
O7 U1 O4 72.28(7) . . ?
B1 O1 U1 165.80(18) . . ?
Si1 O2 U1 153.52(13) . . ?
C18 O5 U1 140.49(18) . . ?
C16 O3 U1 138.35(18) . . ?
C3 O7 U1 137.99(18) . . ?
C1 O6 U1 142.23(18) . . ?
C31 O4 C34 110.2(2) . . ?
C31 O4 U1 124.85(19) . . ?
C34 O4 U1 124.81(17) . . ?
O2 Si1 C39 107.92(15) . . ?
O2 Si1 C35 105.99(17) . . ?
C39 Si1 C35 112.4(2) . . ?
O2 Si1 C37 106.27(17) . . ?
C39 Si1 C37 111.3(2) . . ?
C35 Si1 C37 112.5(2) . . ?
C48 C47 C52 113.2(3) . . ?
C48 C47 B1 125.1(3) . . ?
C52 C47 B1 121.5(2) . . ?
F10 C52 C51 116.8(3) . . ?
F10 C52 C47 119.2(3) . . ?
C51 C52 C47 123.9(3) . . ?
C9 C4 C5 118.8(3) . . ?
C9 C4 C1 123.1(3) . . ?
C5 C4 C1 118.0(3) . . ?
O6 C1 C2 122.0(2) . . ?
O6 C1 C4 115.0(2) . . ?
C2 C1 C4 123.0(2) . . ?
O5 C18 C17 122.6(3) . . ?
O5 C18 C19 115.2(3) . . ?
C17 C18 C19 122.1(3) . . ?
O3 C16 C17 123.0(3) . . ?
O3 C16 C25 115.8(3) . . ?
C17 C16 C25 121.1(3) . . ?
C26 C25 C30 119.0(3) . . ?
C26 C25 C16 118.6(3) . . ?
C30 C25 C16 122.4(3) . . ?
C14 C15 C10 120.5(3) . . ?
C11 C10 C15 118.8(3) . . ?
C11 C10 C3 122.1(3) . . ?
C15 C10 C3 119.1(3) . . ?
C16 C17 C18 122.2(3) . . ?
O7 C3 C2 124.2(3) . . ?
O7 C3 C10 115.7(2) . . ?
C2 C3 C10 120.1(3) . . ?
C8 C9 C4 120.3(3) . . ?
C1 C2 C3 122.6(3) . . ?
F6 C48 C49 114.8(3) . . ?
F6 C48 C47 121.0(3) . . ?
C49 C48 C47 124.1(3) . . ?
F9 C51 C50 119.4(3) . . ?
F9 C51 C52 120.5(3) . . ?
C50 C51 C52 120.1(3) . . ?
F7 C49 C50 119.6(3) . . ?
F7 C49 C48 120.9(3) . . ?
C50 C49 C48 119.6(3) . . ?
F8 C50 C51 120.9(3) . . ?
F8 C50 C49 120.2(3) . . ?
C51 C50 C49 118.9(3) . . ?
C58 C53 C54 113.2(3) . . ?
C58 C53 B1 129.0(3) . . ?
C54 C53 B1 117.8(3) . . ?
F15 C54 C55 115.3(3) . . ?
F15 C54 C53 119.5(3) . . ?
C55 C54 C53 125.1(3) . . ?
F11 C58 C57 115.6(3) . . ?
F11 C58 C53 120.7(3) . . ?
C57 C58 C53 123.7(3) . . ?
C12 C11 C10 120.4(3) . . ?
C11 C12 C13 120.6(3) . . ?
C14 C13 C12 119.6(3) . . ?
C9 C8 C7 120.4(3) . . ?
O1 B1 C47 104.8(2) . . ?
O1 B1 C41 112.4(2) . . ?
C47 B1 C41 111.2(2) . . ?
O1 B1 C53 106.6(2) . . ?
C47 B1 C53 117.1(2) . . ?
C41 B1 C53 104.8(2) . . ?
C42 C41 C46 113.3(3) . . ?
C42 C41 B1 126.7(3) . . ?
C46 C41 B1 120.1(3) . . ?
F5 C46 C45 116.6(3) . . ?
F5 C46 C41 118.6(3) . . ?
C45 C46 C41 124.8(3) . . ?
F12 C57 C56 119.3(3) . . ?
F12 C57 C58 120.4(3) . . ?
C56 C57 C58 120.3(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C7 C8 119.8(3) . . ?
C5 C6 C7 120.0(3) . . ?
C20 C19 C24 119.1(3) . . ?
C20 C19 C18 122.6(3) . . ?
C24 C19 C18 118.2(3) . . ?
C27 C26 C25 120.4(3) . . ?
F1 C42 C41 120.7(3) . . ?
F1 C42 C43 115.5(3) . . ?
C41 C42 C43 123.9(3) . . ?
C29 C30 C25 120.3(3) . . ?
C23 C24 C19 120.4(3) . . ?
O4 C34 C33 104.2(3) . . ?
O4 C31 C32 104.4(3) . . ?
C32 C33 C34 102.4(3) . . ?
C31 C32 C33 102.5(3) . . ?
C40 C39 Si1 113.3(3) . . ?
C36 C35 Si1 113.4(3) . . ?
C13 C14 C15 120.2(3) . . ?
F2 C43 C44 120.3(3) . . ?
F2 C43 C42 120.0(3) . . ?
C44 C43 C42 119.7(3) . . ?
C28 C27 C26 119.9(3) . . ?
C28 C29 C30 120.1(3) . . ?
F3 C44 C43 120.6(4) . . ?
F3 C44 C45 120.3(3) . . ?
C43 C44 C45 119.1(3) . . ?
C29 C28 C27 120.3(3) . . ?
C21 C20 C19 120.0(4) . . ?
C22 C23 C24 120.2(4) . . ?
C59 C59 C60 115.4(5) 2_655 . ?
C23 C22 C21 119.9(4) . . ?
C20 C21 C22 120.4(4) . . ?
F4 C45 C44 120.0(3) . . ?
F4 C45 C46 120.8(4) . . ?
C44 C45 C46 119.2(3) . . ?
C38 C37 Si1 112.3(4) . . ?
F14 C55 C54 121.1(3) . . ?
F14 C55 C56 120.6(3) . . ?
C54 C55 C56 118.3(3) . . ?
F13 C56 C57 121.3(3) . . ?
F13 C56 C55 119.5(3) . . ?
C57 C56 C55 119.3(3) . . ?
C59 C60 C61 113.8(4) . . ?
C17A C16A C15A 128.9(7) . . ?
C17A C16A C21A 122.4(5) . . ?
C15A C16A C21A 108.8(7) . . ?
C16A C17A C18A 118.3(5) . . ?
C19A C18A C17A 118.9(5) . . ?
C20A C19A C18A 120.0(6) . . ?
C21A C20A C19A 122.1(6) . . ?
C20A C21A C16A 118.0(6) . . ?
C17B C16B C21B 119.3(7) . . ?
C16B C17B C18B 123.2(7) . . ?
C17B C18B C19B 116.2(7) . . ?
C18B C19B C20B 120.6(7) . . ?
C21B C20B C19B 120.0(7) . . ?
C20B C21B C16B 119.8(7) . . ?
C20B C21B C15B 124.6(8) . . ?
C16B C21B C15B 115.5(8) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.493
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.130
_database_code_depnum_ccdc_archive 'CCDC 994969'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H37 B F15 O6 Si U'
_chemical_formula_weight         1343.77

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
H H 0.0000 0.0000 '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                   12.0721(6)
_cell_length_b                   12.2867(7)
_cell_length_c                   17.8840(11)
_cell_angle_alpha                89.672(4)
_cell_angle_beta                 80.120(4)
_cell_angle_gamma                78.024(4)
_cell_volume                     2555.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    151(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1310
_exptl_absorpt_coefficient_mu    3.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      151(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_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30650
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         28.41
_reflns_number_total             12728
_reflns_number_gt                11147
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0613P)²+4.8811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12728
_refine_ls_number_parameters     706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.463368(13) 0.314374(12) 0.307166(8) 0.02066(5) Uani 1 1 d . . .
Si1 Si 0.56702(15) 0.55726(13) 0.34200(9) 0.0443(3) Uani 1 1 d . . .
O6 O 0.2993(3) 0.4164(3) 0.27481(18) 0.0301(7) Uani 1 1 d . . .
O3 O 0.6479(3) 0.2928(3) 0.24835(18) 0.0293(7) Uani 1 1 d . . .
O2 O 0.4456(2) 0.1929(2) 0.24689(14) 0.0132(5) Uani 1 1 d . . .
C60 C 0.6603(4) 0.0911(4) 0.0724(3) 0.0319(10) Uani 1 1 d . . .
F14 F 0.5980(2) -0.0096(2) 0.26101(16) 0.0364(6) Uani 1 1 d . . .
F11 F 0.6141(3) 0.1507(3) 0.01829(16) 0.0437(7) Uani 1 1 d . . .
F7 F 0.0956(3) 0.0190(3) 0.29554(19) 0.0474(8) Uani 1 1 d . . .
F6 F 0.2251(2) 0.1696(2) 0.25960(16) 0.0333(6) Uani 1 1 d . . .
F9 F 0.3722(3) -0.2504(3) 0.1405(2) 0.0544(9) Uani 1 1 d . . .
F10 F 0.5055(3) -0.1038(2) 0.10690(17) 0.0383(6) Uani 1 1 d . . .
C62 C -0.0040(7) 0.2981(8) 0.5955(5) 0.093(3) Uani 1 1 d . . .
H62 H -0.0846 0.3137 0.6136 0.112 Uiso 1 1 calc R . .
O5 O 0.3190(3) 0.3017(3) 0.40120(18) 0.0312(7) Uani 1 1 d . . .
O4 O 0.5744(3) 0.2059(3) 0.37933(18) 0.0298(7) Uani 1 1 d . . .
F15 F 0.8335(3) 0.0565(4) -0.0158(2) 0.0656(11) Uani 1 1 d . . .
F13 F 0.8215(3) -0.1014(3) 0.2250(2) 0.0579(10) Uani 1 1 d . . .
F8 F 0.1661(3) -0.1917(3) 0.2364(2) 0.0609(10) Uani 1 1 d . . .
O1 O 0.4937(3) 0.4506(3) 0.35117(18) 0.0281(6) Uani 1 1 d . . .
C1 C 0.1916(4) 0.4308(4) 0.2985(3) 0.0317(9) Uani 1 1 d . . .
C2 C 0.1156(4) 0.4908(4) 0.2469(3) 0.0363(11) Uani 1 1 d . . .
C3 C 0.0052(5) 0.4727(6) 0.2468(4) 0.0587(17) Uani 1 1 d . . .
H3 H -0.0244 0.4212 0.2802 0.070 Uiso 1 1 calc R . .
C4 C -0.0608(6) 0.5309(8) 0.1973(5) 0.075(2) Uani 1 1 d . . .
H4 H -0.1355 0.5181 0.1965 0.091 Uiso 1 1 calc R . .
C5 C -0.0198(6) 0.6063(6) 0.1497(4) 0.0620(18) Uani 1 1 d . . .
H5 H -0.0664 0.6465 0.1167 0.074 Uiso 1 1 calc R . .
C6 C 0.0886(6) 0.6242(5) 0.1495(4) 0.0521(15) Uani 1 1 d . . .
H6 H 0.1167 0.6771 0.1167 0.063 Uiso 1 1 calc R . .
C7 C 0.1575(5) 0.5653(4) 0.1970(3) 0.0392(11) Uani 1 1 d . . .
H7 H 0.2336 0.5760 0.1953 0.047 Uiso 1 1 calc R . .
C8 C 0.1435(4) 0.3948(4) 0.3697(3) 0.0408(12) Uani 1 1 d . . .
H8 H 0.0623 0.4118 0.3846 0.049 Uiso 1 1 calc R . .
C9 C 0.2097(4) 0.3358(4) 0.4190(3) 0.0353(11) Uani 1 1 d . . .
C10 C 0.1583(5) 0.3057(4) 0.4962(3) 0.0437(13) Uani 1 1 d . . .
C11 C 0.2300(5) 0.2500(5) 0.5428(3) 0.0447(13) Uani 1 1 d . . .
H11 H 0.3107 0.2322 0.5254 0.054 Uiso 1 1 calc R . .
C12 C 0.1851(6) 0.2196(5) 0.6148(3) 0.0550(16) Uani 1 1 d . . .
H12 H 0.2354 0.1811 0.6462 0.066 Uiso 1 1 calc R . .
C13 C 0.0700(7) 0.2444(6) 0.6406(4) 0.074(2) Uani 1 1 d . . .
H13 H 0.0405 0.2243 0.6903 0.088 Uiso 1 1 calc R . .
C14 C 0.0390(6) 0.3299(7) 0.5228(5) 0.077(3) Uani 1 1 d . . .
H14 H -0.0121 0.3676 0.4916 0.093 Uiso 1 1 calc R . .
C15 C 0.7473(4) 0.2341(4) 0.2532(3) 0.0283(9) Uani 1 1 d . . .
C17 C 0.9522(5) 0.1869(9) 0.1865(4) 0.086(3) Uani 1 1 d . . .
H17 H 0.9735 0.1464 0.2291 0.103 Uiso 1 1 calc R . .
C18 C 1.0347(6) 0.1920(11) 0.1230(5) 0.111(4) Uani 1 1 d . . .
H18 H 1.1120 0.1538 0.1219 0.133 Uiso 1 1 calc R . .
C19 C 1.0057(6) 0.2514(9) 0.0625(4) 0.084(3) Uani 1 1 d . . .
H19 H 1.0624 0.2534 0.0188 0.101 Uiso 1 1 calc R . .
C20 C 0.8948(6) 0.3087(7) 0.0641(4) 0.071(2) Uani 1 1 d . . .
H20 H 0.8753 0.3528 0.0226 0.085 Uiso 1 1 calc R . .
C21 C 0.8120(5) 0.3019(5) 0.1262(3) 0.0463(14) Uani 1 1 d . . .
H21 H 0.7348 0.3399 0.1268 0.056 Uiso 1 1 calc R . .
C22 C 0.7665(4) 0.1696(4) 0.3159(3) 0.0334(10) Uani 1 1 d . . .
H22 H 0.8426 0.1302 0.3172 0.040 Uiso 1 1 calc R . .
C23 C 0.6803(4) 0.1595(4) 0.3772(2) 0.0250(8) Uani 1 1 d . . .
C24 C 0.7069(4) 0.0932(4) 0.4437(3) 0.0295(9) Uani 1 1 d . . .
C25 C 0.8197(5) 0.0525(5) 0.4556(3) 0.0484(14) Uani 1 1 d . . .
H25 H 0.8831 0.0670 0.4205 0.058 Uiso 1 1 calc R . .
C26 C 0.8377(6) -0.0095(6) 0.5196(4) 0.0541(16) Uani 1 1 d . . .
H26 H 0.9141 -0.0372 0.5277 0.065 Uiso 1 1 calc R . .
C27 C 0.7474(5) -0.0312(4) 0.5710(3) 0.0419(12) Uani 1 1 d . . .
H27 H 0.7615 -0.0739 0.6141 0.050 Uiso 1 1 calc R . .
C28 C 0.6365(5) 0.0089(4) 0.5602(3) 0.0390(11) Uani 1 1 d . . .
H28 H 0.5739 -0.0059 0.5959 0.047 Uiso 1 1 calc R . .
C29 C 0.6161(5) 0.0707(4) 0.4972(3) 0.0343(10) Uani 1 1 d . . .
H29 H 0.5391 0.0982 0.4901 0.041 Uiso 1 1 calc R . .
B1 B 0.4559(4) 0.1329(4) 0.1695(2) 0.0202(8) Uani 1 1 d . . .
C31 C 0.4079(4) 0.2284(3) 0.1108(2) 0.0236(8) Uani 1 1 d . . .
C32 C 0.3486(4) 0.2084(4) 0.0541(2) 0.0273(9) Uani 1 1 d . . .
C33 C 0.3112(4) 0.2887(4) 0.0038(3) 0.0340(10) Uani 1 1 d . . .
C34 C 0.3327(5) 0.3934(4) 0.0082(3) 0.0378(11) Uani 1 1 d . . .
C35 C 0.3901(4) 0.4188(4) 0.0628(3) 0.0336(10) Uani 1 1 d . . .
C36 C 0.4260(4) 0.3361(4) 0.1119(2) 0.0253(8) Uani 1 1 d . . .
C37 C 0.5935(4) 0.0776(3) 0.1421(2) 0.0243(8) Uani 1 1 d . . .
C38 C 0.7756(5) 0.0411(5) 0.0527(3) 0.0423(12) Uani 1 1 d . . .
C39 C 0.7694(4) -0.0386(4) 0.1745(3) 0.0399(11) Uani 1 1 d . . .
C40 C 0.6536(4) 0.0109(4) 0.1915(3) 0.0291(9) Uani 1 1 d . . .
F12 F 0.9419(3) -0.0724(4) 0.0863(3) 0.0747(13) Uani 1 1 d . . .
C42 C 0.3765(4) 0.0397(4) 0.1843(2) 0.0252(8) Uani 1 1 d . . .
C43 C 0.4063(4) -0.0682(4) 0.1549(2) 0.0277(9) Uani 1 1 d . . .
C44 C 0.3380(5) -0.1469(4) 0.1708(3) 0.0372(11) Uani 1 1 d . . .
C45 C 0.2336(5) -0.1172(4) 0.2187(3) 0.0405(12) Uani 1 1 d . . .
C46 C 0.1976(4) -0.0101(4) 0.2487(3) 0.0336(10) Uani 1 1 d . . .
C47 C 0.2680(4) 0.0651(4) 0.2302(2) 0.0256(8) Uani 1 1 d . . .
C48 C 0.5791(6) 0.5984(5) 0.2426(3) 0.0488(14) Uani 1 1 d . . .
H48A H 0.6337 0.5389 0.2102 0.059 Uiso 1 1 calc R . .
H48B H 0.5032 0.6065 0.2269 0.059 Uiso 1 1 calc R . .
C49 C 0.6203(7) 0.7081(6) 0.2300(5) 0.069(2) Uani 1 1 d . . .
H49A H 0.5617 0.7691 0.2567 0.104 Uiso 1 1 calc R . .
H49B H 0.6336 0.7222 0.1755 0.104 Uiso 1 1 calc R . .
H49C H 0.6921 0.7029 0.2496 0.104 Uiso 1 1 calc R . .
C51 C 0.4770(6) 0.6722(5) 0.4037(4) 0.0539(15) Uani 1 1 d . . .
H51A H 0.4725 0.6508 0.4574 0.065 Uiso 1 1 calc R . .
H51B H 0.5120 0.7384 0.3972 0.065 Uiso 1 1 calc R . .
C52 C 0.3513(6) 0.7015(6) 0.3832(5) 0.0623(18) Uani 1 1 d . . .
H52A H 0.3503 0.6607 0.3365 0.094 Uiso 1 1 calc R . .
H52B H 0.3297 0.7816 0.3757 0.094 Uiso 1 1 calc R . .
H52C H 0.2966 0.6801 0.4248 0.094 Uiso 1 1 calc R . .
C53 C 0.7123(5) 0.5042(6) 0.3694(4) 0.0526(15) Uani 1 1 d . . .
H53A H 0.7567 0.4455 0.3318 0.063 Uiso 1 1 calc R . .
H53B H 0.7539 0.5661 0.3659 0.063 Uiso 1 1 calc R . .
C54 C 0.7101(7) 0.4585(7) 0.4459(5) 0.073(2) Uani 1 1 d . . .
H54A H 0.6682 0.5163 0.4839 0.109 Uiso 1 1 calc R . .
H54B H 0.7891 0.4336 0.4551 0.109 Uiso 1 1 calc R . .
H54C H 0.6717 0.3953 0.4497 0.109 Uiso 1 1 calc R . .
C61 C 0.8306(4) -0.0230(5) 0.1047(3) 0.0454(13) Uani 1 1 d . . .
F1 F 0.4893(2) 0.3670(2) 0.16201(14) 0.0280(5) Uani 1 1 d . . .
F5 F 0.3269(3) 0.1070(2) 0.04408(15) 0.0364(6) Uani 1 1 d . . .
F4 F 0.2546(3) 0.2616(3) -0.05011(17) 0.0467(8) Uani 1 1 d . . .
F2 F 0.4115(3) 0.5214(2) 0.06905(17) 0.0445(7) Uani 1 1 d . . .
F3 F 0.2955(3) 0.4712(3) -0.04053(19) 0.0574(10) Uani 1 1 d . . .
C50 C 0.8399(4) 0.2400(5) 0.1881(3) 0.0377(11) Uani 1 1 d . . .


_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 O2 1.915(2) . ?
U1 O1 1.981(3) . ?
U1 O5 2.235(3) . ?
U1 O4 2.252(3) . ?
U1 O3 2.257(3) . ?
U1 O6 2.277(3) . ?
U1 F1 2.654(2) . ?
Si1 O1 1.720(3) . ?
Si1 C51 1.833(6) . ?
Si1 C48 1.835(6) . ?
Si1 C53 1.886(6) . ?
O6 C1 1.272(6) . ?
O3 C15 1.282(5) . ?
O2 B1 1.546(5) . ?
C60 F11 1.339(6) . ?
C60 C38 1.385(7) . ?
C60 C37 1.392(6) . ?
F14 C40 1.357(5) . ?
F7 C46 1.347(6) . ?
F6 C47 1.354(5) . ?
F9 C44 1.340(6) . ?
F10 C43 1.341(5) . ?
C62 C13 1.371(12) . ?
C62 C14 1.400(9) . ?
C62 H62 0.9500 . ?
O5 C9 1.283(6) . ?
O4 C23 1.282(5) . ?
F15 C38 1.336(6) . ?
F13 C39 1.338(6) . ?
F8 C45 1.349(6) . ?
C1 C8 1.414(7) . ?
C1 C2 1.496(7) . ?
C2 C7 1.385(8) . ?
C2 C3 1.396(8) . ?
C3 C4 1.390(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.390(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.492(7) . ?
C10 C11 1.381(8) . ?
C10 C14 1.406(8) . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.358(10) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C22 1.393(6) . ?
C15 C50 1.482(6) . ?
C17 C50 1.373(8) . ?
C17 C18 1.386(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.358(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(8) . ?
C20 H20 0.9500 . ?
C21 C50 1.389(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.481(6) . ?
C24 C29 1.398(7) . ?
C24 C25 1.401(7) . ?
C25 C26 1.394(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
B1 C42 1.632(6) . ?
B1 C37 1.648(6) . ?
B1 C31 1.652(6) . ?
C31 C36 1.386(6) . ?
C31 C32 1.387(6) . ?
C32 F5 1.344(5) . ?
C32 C33 1.390(6) . ?
C33 F4 1.353(6) . ?
C33 C34 1.369(8) . ?
C34 F3 1.351(5) . ?
C34 C35 1.362(8) . ?
C35 F2 1.347(6) . ?
C35 C36 1.388(6) . ?
C36 F1 1.375(5) . ?
C37 C40 1.394(6) . ?
C38 C61 1.382(8) . ?
C39 C61 1.372(8) . ?
C39 C40 1.386(7) . ?
F12 C61 1.340(6) . ?
C42 C43 1.381(6) . ?
C42 C47 1.398(6) . ?
C43 C44 1.393(7) . ?
C44 C45 1.378(8) . ?
C45 C46 1.378(8) . ?
C46 C47 1.382(6) . ?
C48 C49 1.533(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.590(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.475(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

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
O2 U1 O1 169.31(11) . . ?
O2 U1 O5 95.53(12) . . ?
O1 U1 O5 93.96(13) . . ?
O2 U1 O4 94.56(11) . . ?
O1 U1 O4 91.19(12) . . ?
O5 U1 O4 84.67(12) . . ?
O2 U1 O3 89.88(11) . . ?
O1 U1 O3 83.30(13) . . ?
O5 U1 O3 156.66(12) . . ?
O4 U1 O3 72.26(11) . . ?
O2 U1 O6 88.41(11) . . ?
O1 U1 O6 89.74(12) . . ?
O5 U1 O6 72.74(11) . . ?
O4 U1 O6 157.40(12) . . ?
O3 U1 O6 130.22(11) . . ?
O2 U1 F1 70.51(9) . . ?
O1 U1 F1 99.10(11) . . ?
O5 U1 F1 137.61(10) . . ?
O4 U1 F1 134.71(10) . . ?
O3 U1 F1 65.45(10) . . ?
O6 U1 F1 67.22(10) . . ?
O1 Si1 C51 106.1(3) . . ?
O1 Si1 C48 107.1(2) . . ?
C51 Si1 C48 109.6(3) . . ?
O1 Si1 C53 108.1(2) . . ?
C51 Si1 C53 113.6(3) . . ?
C48 Si1 C53 111.9(3) . . ?
C1 O6 U1 137.3(3) . . ?
C15 O3 U1 139.3(3) . . ?
B1 O2 U1 151.6(2) . . ?
F11 C60 C38 115.5(4) . . ?
F11 C60 C37 121.0(4) . . ?
C38 C60 C37 123.4(5) . . ?
C13 C62 C14 120.1(7) . . ?
C13 C62 H62 120.0 . . ?
C14 C62 H62 120.0 . . ?
C9 O5 U1 139.8(3) . . ?
C23 O4 U1 139.1(3) . . ?
Si1 O1 U1 148.7(2) . . ?
O6 C1 C8 123.3(4) . . ?
O6 C1 C2 116.2(4) . . ?
C8 C1 C2 120.5(4) . . ?
C7 C2 C3 119.3(5) . . ?
C7 C2 C1 118.5(5) . . ?
C3 C2 C1 122.1(5) . . ?
C4 C3 C2 119.2(7) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.0(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.3(6) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.1(6) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C1 123.1(4) . . ?
C9 C8 H8 118.5 . . ?
C1 C8 H8 118.5 . . ?
O5 C9 C8 122.7(4) . . ?
O5 C9 C10 114.9(5) . . ?
C8 C9 C10 122.3(5) . . ?
C11 C10 C14 118.7(5) . . ?
C11 C10 C9 118.9(5) . . ?
C14 C10 C9 122.3(6) . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.6(7) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C62 120.5(6) . . ?
C12 C13 H13 119.8 . . ?
C62 C13 H13 119.8 . . ?
C62 C14 C10 119.6(7) . . ?
C62 C14 H14 120.2 . . ?
C10 C14 H14 120.2 . . ?
O3 C15 C22 121.9(4) . . ?
O3 C15 C50 115.6(4) . . ?
C22 C15 C50 122.5(4) . . ?
C50 C17 C18 120.3(6) . . ?
C50 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.3(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.6(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C50 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
C50 C21 H21 119.6 . . ?
C15 C22 C23 124.0(4) . . ?
C15 C22 H22 118.0 . . ?
C23 C22 H22 118.0 . . ?
O4 C23 C22 122.6(4) . . ?
O4 C23 C24 115.9(4) . . ?
C22 C23 C24 121.4(4) . . ?
C29 C24 C25 118.5(4) . . ?
C29 C24 C23 118.9(4) . . ?
C25 C24 C23 122.6(4) . . ?
C26 C25 C24 119.2(5) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C27 C26 C25 121.3(5) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 121.0(5) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
O2 B1 C42 106.5(3) . . ?
O2 B1 C37 106.4(3) . . ?
C42 B1 C37 112.8(3) . . ?
O2 B1 C31 107.0(3) . . ?
C42 B1 C31 111.9(3) . . ?
C37 B1 C31 111.8(3) . . ?
C36 C31 C32 113.2(4) . . ?
C36 C31 B1 123.1(4) . . ?
C32 C31 B1 123.7(4) . . ?
F5 C32 C31 120.6(4) . . ?
F5 C32 C33 116.3(4) . . ?
C31 C32 C33 123.1(4) . . ?
F4 C33 C34 120.6(4) . . ?
F4 C33 C32 119.1(5) . . ?
C34 C33 C32 120.3(4) . . ?
F3 C34 C35 120.4(5) . . ?
F3 C34 C33 120.0(5) . . ?
C35 C34 C33 119.7(4) . . ?
F2 C35 C34 121.0(4) . . ?
F2 C35 C36 120.9(5) . . ?
C34 C35 C36 118.2(4) . . ?
F1 C36 C31 120.1(4) . . ?
F1 C36 C35 114.2(4) . . ?
C31 C36 C35 125.6(4) . . ?
C60 C37 C40 114.0(4) . . ?
C60 C37 B1 126.4(4) . . ?
C40 C37 B1 119.6(4) . . ?
F15 C38 C61 120.4(5) . . ?
F15 C38 C60 119.9(5) . . ?
C61 C38 C60 119.7(5) . . ?
F13 C39 C61 120.0(5) . . ?
F13 C39 C40 121.0(5) . . ?
C61 C39 C40 119.0(5) . . ?
F14 C40 C39 115.9(4) . . ?
F14 C40 C37 119.8(4) . . ?
C39 C40 C37 124.3(4) . . ?
C43 C42 C47 113.5(4) . . ?
C43 C42 B1 125.8(4) . . ?
C47 C42 B1 120.8(4) . . ?
F10 C43 C42 120.7(4) . . ?
F10 C43 C44 115.0(4) . . ?
C42 C43 C44 124.3(4) . . ?
F9 C44 C45 119.7(5) . . ?
F9 C44 C43 121.3(5) . . ?
C45 C44 C43 119.1(4) . . ?
F8 C45 C44 120.7(5) . . ?
F8 C45 C46 119.7(5) . . ?
C44 C45 C46 119.6(4) . . ?
F7 C46 C45 119.7(4) . . ?
F7 C46 C47 121.4(5) . . ?
C45 C46 C47 118.9(5) . . ?
F6 C47 C46 115.5(4) . . ?
F6 C47 C42 119.9(4) . . ?
C46 C47 C42 124.6(4) . . ?
C49 C48 Si1 112.6(5) . . ?
C49 C48 H48A 109.1 . . ?
Si1 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
Si1 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C51 Si1 110.2(4) . . ?
C52 C51 H51A 109.6 . . ?
Si1 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
Si1 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 Si1 115.4(5) . . ?
C54 C53 H53A 108.4 . . ?
Si1 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
Si1 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F12 C61 C39 120.1(5) . . ?
F12 C61 C38 120.4(5) . . ?
C39 C61 C38 119.5(5) . . ?
C36 F1 U1 123.4(2) . . ?
C17 C50 C21 118.6(5) . . ?
C17 C50 C15 122.7(5) . . ?
C21 C50 C15 118.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.41
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         6.198
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.136
_database_code_depnum_ccdc_archive 'CCDC 994970'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C146 H96 B2 F30 O14 U2'
_chemical_formula_weight         3141.91

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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   p1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   15.1204(4)
_cell_length_b                   16.1764(5)
_cell_length_c                   16.4479(5)
_cell_angle_alpha                112.966(2)
_cell_angle_beta                 96.391(2)
_cell_angle_gamma                115.286(2)
_cell_volume                     3157.04(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1548
_exptl_absorpt_coefficient_mu    2.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_T_max  0.7760
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_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_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32024
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         28.28
_reflns_number_total             24983
_reflns_number_gt                19573
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0500P)²+0.9996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.495(10)
_refine_ls_number_reflns         24983
_refine_ls_number_parameters     1130
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.438(3) 1.023(3) 0.561(2) 0.0156(13) Uani 1 1 d . . .
B1A B 0.776(3) 0.785(3) 0.827(2) 0.0156(13) Uani 1 1 d . . .
C1 C -0.0014(15) 0.5823(16) 0.2323(16) 0.0159(8) Uani 1 1 d . . .
C2 C -0.0356(13) 0.5628(14) 0.2939(12) 0.0148(13) Uani 1 1 d . . .
H2 H -0.0908 0.4932 0.2712 0.018 Uiso 1 1 calc R . .
C3 C -0.0032(18) 0.6297(16) 0.3910(15) 0.0159(8) Uani 1 1 d . . .
C4 C -0.047(2) 0.601(2) 0.460(2) 0.0234(17) Uani 1 1 d D . .
C5 C -0.0052(17) 0.678(2) 0.5575(18) 0.0154(15) Uani 1 1 d D . .
H5 H 0.0452 0.7479 0.5763 0.018 Uiso 1 1 calc R . .
C6 C -0.035(2) 0.654(3) 0.623(2) 0.0303(14) Uani 1 1 d D . .
H6 H -0.0061 0.7073 0.6866 0.036 Uiso 1 1 calc R . .
C7 C -0.1034(9) 0.5550(9) 0.6006(8) 0.036(2) Uani 1 1 d D . .
H7 H -0.1243 0.5398 0.6479 0.043 Uiso 1 1 calc R . .
C8 C -0.1450(9) 0.4737(8) 0.5069(7) 0.043(2) Uani 1 1 d D . .
H8 H -0.1908 0.4030 0.4908 0.051 Uiso 1 1 calc R . .
C9 C -0.1168(9) 0.5002(9) 0.4384(8) 0.036(2) Uani 1 1 d D . .
H9 H -0.1467 0.4467 0.3748 0.044 Uiso 1 1 calc R . .
C10 C -0.041(2) 0.518(2) 0.133(2) 0.0168(11) Uani 1 1 d . . .
C11 C -0.149(2) 0.427(2) 0.0919(19) 0.021(2) Uani 1 1 d . . .
H11 H -0.1902 0.4066 0.1274 0.026 Uiso 1 1 calc R . .
C12 C -0.181(3) 0.375(2) -0.009(2) 0.033(2) Uani 1 1 d . . .
H12 H -0.2507 0.3177 -0.0410 0.040 Uiso 1 1 calc R . .
C13 C -0.125(3) 0.398(2) -0.065(2) 0.0353(18) Uani 1 1 d . . .
H13 H -0.1524 0.3541 -0.1308 0.042 Uiso 1 1 calc R . .
C14 C -0.031(3) 0.483(3) -0.025(2) 0.0334(18) Uani 1 1 d . . .
H14 H 0.0072 0.5037 -0.0628 0.040 Uiso 1 1 calc R . .
C15 C 0.014(3) 0.544(2) 0.074(2) 0.0258(17) Uani 1 1 d . . .
H15 H 0.0823 0.6031 0.1014 0.031 Uiso 1 1 calc R . .
C16 C 0.363(2) 0.710(2) 0.3323(19) 0.0146(13) Uani 1 1 d . . .
C17 C 0.3676(13) 0.6855(12) 0.4111(14) 0.0148(13) Uani 1 1 d . . .
H17 H 0.4057 0.6527 0.4155 0.018 Uiso 1 1 calc R . .
C18 C 0.325(2) 0.705(2) 0.4719(19) 0.0159(16) Uani 1 1 d . . .
C19 C 0.330(2) 0.682(2) 0.5522(19) 0.0159(12) Uani 1 1 d . . .
C20 C 0.414(2) 0.684(2) 0.594(2) 0.0178(14) Uani 1 1 d . . .
H20 H 0.4736 0.7060 0.5757 0.021 Uiso 1 1 calc R . .
C21 C 0.416(2) 0.656(2) 0.663(2) 0.0226(15) Uani 1 1 d . . .
H21 H 0.4780 0.6637 0.6946 0.027 Uiso 1 1 calc R . .
C22 C 0.3220(17) 0.6139(16) 0.6892(13) 0.0215(15) Uani 1 1 d . . .
H22 H 0.3169 0.5829 0.7284 0.026 Uiso 1 1 calc R . .
C23 C 0.244(2) 0.623(2) 0.6528(18) 0.023(2) Uani 1 1 d . . .
H23 H 0.1876 0.6099 0.6756 0.027 Uiso 1 1 calc R . .
C24 C 0.245(2) 0.651(2) 0.5833(19) 0.0199(17) Uani 1 1 d . . .
H24 H 0.1850 0.6491 0.5555 0.024 Uiso 1 1 calc R . .
C25 C 0.4108(19) 0.6777(19) 0.2563(15) 0.014(2) Uani 1 1 d . . .
C26 C 0.413(2) 0.712(2) 0.196(2) 0.0258(17) Uani 1 1 d . . .
H26 H 0.3866 0.7571 0.2035 0.031 Uiso 1 1 calc R . .
C27 C 0.451(2) 0.689(3) 0.123(2) 0.032(3) Uani 1 1 d . . .
H27 H 0.4448 0.7082 0.0762 0.039 Uiso 1 1 calc R . .
C28 C 0.5008(17) 0.6293(14) 0.1277(15) 0.0215(15) Uani 1 1 d . . .
H28 H 0.5306 0.6114 0.0805 0.026 Uiso 1 1 calc R . .
C29 C 0.510(2) 0.596(2) 0.193(2) 0.032(3) Uani 1 1 d . . .
H29 H 0.5475 0.5617 0.1933 0.038 Uiso 1 1 calc R . .
C30 C 0.459(2) 0.6172(18) 0.261(2) 0.024(3) Uani 1 1 d . . .
H30 H 0.4567 0.5934 0.3053 0.029 Uiso 1 1 calc R . .
C31 C 0.133(2) 0.970(2) 0.3794(19) 0.0154(13) Uani 1 1 d . . .
C32 C 0.197(2) 1.006(2) 0.3291(19) 0.0160(15) Uani 1 1 d . . .
H32 H 0.2092 1.0692 0.3301 0.019 Uiso 1 1 calc R . .
C33 C 0.241(2) 0.959(2) 0.2821(18) 0.0144(16) Uani 1 1 d . . .
C34 C 0.0677(18) 1.0135(17) 0.4173(14) 0.0173(9) Uani 1 1 d D . .
C35 C 0.0375(16) 1.0013(17) 0.4948(13) 0.0183(19) Uani 1 1 d D . .
H35 H 0.0617 0.9716 0.5247 0.022 Uiso 1 1 calc R . .
C36 C -0.0301(17) 1.0367(17) 0.5219(16) 0.0287(18) Uani 1 1 d D . .
H36 H -0.0507 1.0295 0.5724 0.034 Uiso 1 1 calc R . .
C37 C -0.0679(12) 1.0784(12) 0.4854(9) 0.0209(11) Uani 1 1 d D . .
H37 H -0.1144 1.0985 0.5086 0.025 Uiso 1 1 calc R . .
C38 C -0.0365(18) 1.095(2) 0.4049(14) 0.0240(17) Uani 1 1 d D . .
H38 H -0.0617 1.1241 0.3754 0.029 Uiso 1 1 calc R . .
C39 C 0.0336(18) 1.0616(19) 0.3785(17) 0.0210(12) Uani 1 1 d D . .
H39 H 0.0589 1.0730 0.3313 0.025 Uiso 1 1 calc R . .
C40 C 0.300(2) 0.991(2) 0.2273(19) 0.0154(10) Uani 1 1 d . . .
C41 C 0.377(2) 0.967(2) 0.2085(19) 0.0174(14) Uani 1 1 d . . .
H41 H 0.3926 0.9324 0.2377 0.021 Uiso 1 1 calc R . .
C42 C 0.430(2) 0.990(2) 0.152(2) 0.0196(10) Uani 1 1 d . . .
H42 H 0.4852 0.9758 0.1465 0.023 Uiso 1 1 calc R . .
C43 C 0.4067(14) 1.0321(11) 0.1028(14) 0.0209(11) Uani 1 1 d . . .
H43 H 0.4404 1.0436 0.0595 0.025 Uiso 1 1 calc R . .
C44 C 0.325(2) 1.060(2) 0.119(2) 0.0235(18) Uani 1 1 d . . .
H44 H 0.3068 1.0906 0.0862 0.028 Uiso 1 1 calc R . .
C45 C 0.276(2) 1.041(2) 0.184(2) 0.0205(13) Uani 1 1 d . . .
H45 H 0.2276 1.0627 0.1976 0.025 Uiso 1 1 calc R . .
C46 C 0.469(2) 1.138(2) 0.5736(18) 0.0147(14) Uani 1 1 d . . .
C47 C 0.4050(18) 1.171(2) 0.5726(17) 0.015(2) Uani 1 1 d . . .
C48 C 0.412(3) 1.261(3) 0.569(2) 0.0274(16) Uani 1 1 d . . .
C49 C 0.512(3) 1.334(2) 0.578(2) 0.0296(13) Uani 1 1 d . . .
C50 C 0.596(2) 1.309(2) 0.582(2) 0.024(3) Uani 1 1 d . . .
C51 C 0.573(2) 1.212(2) 0.5823(19) 0.018(2) Uani 1 1 d . . .
C52 C 0.412(2) 1.0288(19) 0.6606(18) 0.0109(16) Uani 1 1 d . . .
C53 C 0.496(2) 1.090(2) 0.7474(18) 0.0142(17) Uani 1 1 d . . .
C54 C 0.478(2) 1.097(2) 0.8299(18) 0.0165(17) Uani 1 1 d . . .
C55 C 0.389(2) 1.036(2) 0.8304(19) 0.0182(15) Uani 1 1 d . . .
C56 C 0.306(2) 0.972(2) 0.744(2) 0.0173(12) Uani 1 1 d . . .
C57 C 0.319(2) 0.966(2) 0.6625(19) 0.0151(10) Uani 1 1 d . . .
C58 C 0.5272(18) 0.9850(19) 0.5333(17) 0.011(2) Uani 1 1 d . . .
C59 C 0.5458(17) 0.9885(17) 0.4475(14) 0.0157(12) Uani 1 1 d . . .
C60 C 0.609(2) 0.952(2) 0.4207(19) 0.0224(17) Uani 1 1 d . . .
C61 C 0.642(2) 0.904(2) 0.453(2) 0.0234(14) Uani 1 1 d . . .
C62 C 0.625(2) 0.905(2) 0.537(2) 0.0214(14) Uani 1 1 d . . .
C63 C 0.5639(14) 0.9455(15) 0.5757(13) 0.0157(12) Uani 1 1 d . . .
C64 C 0.1927(19) 0.4316(19) 0.0274(17) 0.038(5) Uani 1 1 d . . .
H64A H 0.2043 0.5022 0.0492 0.057 Uiso 1 1 calc R . .
H64B H 0.1666 0.3929 -0.0412 0.057 Uiso 1 1 calc R . .
H64C H 0.2582 0.4362 0.0504 0.057 Uiso 1 1 calc R . .
C65 C 0.1131(17) 0.3745(18) 0.0648(14) 0.032(6) Uani 1 1 d . . .
H65A H 0.1032 0.3039 0.0440 0.039 Uiso 1 1 calc R . .
H65B H 0.0457 0.3655 0.0376 0.039 Uiso 1 1 calc R . .
C66 C 0.147(2) 0.4347(19) 0.175(2) 0.038(7) Uani 1 1 d . . .
H66A H 0.2155 0.4462 0.2019 0.046 Uiso 1 1 calc R . .
H66B H 0.1542 0.5042 0.1953 0.046 Uiso 1 1 calc R . .
C67 C 0.0725(16) 0.3795(17) 0.2155(14) 0.024(6) Uani 1 1 d . . .
H67A H 0.0045 0.3715 0.1922 0.028 Uiso 1 1 calc R . .
H67B H 0.0620 0.3086 0.1935 0.028 Uiso 1 1 calc R . .
C68 C 0.1103(18) 0.4365(14) 0.3186(18) 0.032(6) Uani 1 1 d . . .
H68A H 0.1164 0.5057 0.3405 0.038 Uiso 1 1 calc R . .
H68B H 0.1803 0.4486 0.3417 0.038 Uiso 1 1 calc R . .
C69 C 0.039(2) 0.377(3) 0.361(2) 0.059(8) Uani 1 1 d . . .
H69A H -0.0305 0.3670 0.3395 0.089 Uiso 1 1 calc R . .
H69B H 0.0674 0.4182 0.4291 0.089 Uiso 1 1 calc R . .
H69C H 0.0329 0.3092 0.3399 0.089 Uiso 1 1 calc R . .
C70 C 0.5938(8) 0.3740(7) 0.1407(6) 0.045(3) Uiso 1 1 d D . .
H70 H 0.5779 0.3444 0.0748 0.054 Uiso 1 1 calc R . .
C71 C 0.5415(10) 0.3141(9) 0.1827(7) 0.073(6) Uiso 1 1 d D . .
H71 H 0.4869 0.2437 0.1426 0.088 Uiso 1 1 calc R . .
C72 C 0.5654(8) 0.3522(7) 0.2773(6) 0.058(3) Uiso 1 1 d D . .
C73 C 0.6367(10) 0.4522(7) 0.3351(7) 0.077(4) Uiso 1 1 d D . .
H73 H 0.6506 0.4824 0.4009 0.093 Uiso 1 1 calc R . .
C74 C 0.6898(9) 0.5103(7) 0.2953(6) 0.062(4) Uiso 1 1 d D . .
H74 H 0.7461 0.5792 0.3375 0.074 Uiso 1 1 calc R . .
C75 C 0.6707(10) 0.4801(9) 0.2027(7) 0.053(4) Uiso 1 1 d D . .
H75 H 0.7066 0.5270 0.1809 0.064 Uiso 1 1 calc R . .
C800 C 0.0454(11) 0.3559(12) 0.5879(8) 0.058(4) Uiso 1 1 d D . .
H800 H 0.0442 0.3142 0.5276 0.070 Uiso 1 1 calc R . .
C801 C -0.0301(8) 0.3846(9) 0.5865(6) 0.065(4) Uiso 1 1 d D . .
H801 H -0.0786 0.3628 0.5297 0.078 Uiso 1 1 calc R . .
C802 C -0.0293(8) 0.4450(9) 0.6708(6) 0.061(4) Uiso 1 1 d D . .
H802 H -0.0788 0.4666 0.6746 0.074 Uiso 1 1 calc R . .
C803 C 0.0381(6) 0.4739(6) 0.7468(5) 0.0191(17) Uiso 1 1 d D . .
H803 H 0.0370 0.5157 0.8058 0.023 Uiso 1 1 calc R . .
C804 C 0.1129(11) 0.4442(14) 0.7430(7) 0.056(4) Uiso 1 1 d D . .
C805 C 0.1200(15) 0.3773(19) 0.6603(8) 0.091(8) Uiso 1 1 d D . .
H805 H 0.1670 0.3525 0.6563 0.109 Uiso 1 1 calc R . .
C806 C 0.1799(12) 0.4709(14) 0.8260(8) 0.061(4) Uiso 1 1 d D . .
H80A H 0.2373 0.4606 0.8136 0.091 Uiso 1 1 calc R . .
H80B H 0.1421 0.4265 0.8517 0.091 Uiso 1 1 calc R . .
H80C H 0.2074 0.5445 0.8713 0.091 Uiso 1 1 calc R . .
C1A C 1.2085(15) 1.2234(16) 1.1529(16) 0.0159(8) Uani 1 1 d . . .
C2A C 1.2627(14) 1.2509(14) 1.0884(12) 0.0148(13) Uani 1 1 d . . .
H2A H 1.3257 1.3155 1.1115 0.018 Uiso 1 1 calc R . .
C3A C 1.2164(18) 1.1769(16) 0.9917(15) 0.0159(8) Uani 1 1 d . . .
C4A C 1.262(2) 1.203(2) 0.927(2) 0.0234(17) Uani 1 1 d . . .
C5A C 1.2090(17) 1.138(2) 0.8338(18) 0.0154(15) Uani 1 1 d . . .
H5A H 1.1413 1.0795 0.8125 0.018 Uiso 1 1 calc R . .
C6A C 1.256(2) 1.160(3) 0.769(2) 0.0303(14) Uani 1 1 d . . .
H6A H 1.2183 1.1182 0.7037 0.036 Uiso 1 1 calc R . .
C7A C 1.3589(9) 1.2453(9) 0.8028(8) 0.036(2) Uani 1 1 d . . .
H7A H 1.3923 1.2558 0.7590 0.043 Uiso 1 1 calc R . .
C8A C 1.4107(10) 1.3114(8) 0.8946(7) 0.043(2) Uani 1 1 d . . .
H8A H 1.4763 1.3724 0.9148 0.051 Uiso 1 1 calc R . .
C9A C 1.3687(9) 1.2909(9) 0.9602(8) 0.036(2) Uani 1 1 d . . .
H9A H 1.4078 1.3329 1.0251 0.044 Uiso 1 1 calc R . .
C10A C 1.261(2) 1.294(2) 1.258(2) 0.0168(11) Uani 1 1 d . . .
C11A C 1.350(2) 1.383(2) 1.3043(19) 0.021(2) Uani 1 1 d . . .
H11A H 1.3863 1.4041 1.2661 0.026 Uiso 1 1 calc R . .
C12A C 1.398(3) 1.449(2) 1.397(2) 0.033(2) Uani 1 1 d . . .
H12A H 1.4628 1.5129 1.4237 0.040 Uiso 1 1 calc R . .
C13A C 1.342(3) 1.412(2) 1.449(2) 0.0353(18) Uani 1 1 d . . .
H13A H 1.3715 1.4483 1.5153 0.042 Uiso 1 1 calc R . .
C14A C 1.243(3) 1.322(3) 1.405(2) 0.0334(18) Uani 1 1 d . . .
H14A H 1.2029 1.3023 1.4422 0.040 Uiso 1 1 calc R . .
C15A C 1.203(3) 1.263(2) 1.310(2) 0.0258(17) Uani 1 1 d . . .
H15A H 1.1367 1.2015 1.2798 0.031 Uiso 1 1 calc R . .
C16A C 0.846(2) 1.102(2) 1.0499(19) 0.0146(13) Uani 1 1 d . . .
C17A C 0.8331(13) 1.1193(12) 0.9797(14) 0.0148(13) Uani 1 1 d . . .
H17A H 0.7847 1.1399 0.9693 0.018 Uiso 1 1 calc R . .
C18A C 0.896(2) 1.106(2) 0.9134(19) 0.0159(16) Uani 1 1 d . . .
C19A C 0.891(2) 1.139(2) 0.8431(19) 0.0159(12) Uani 1 1 d . . .
C20A C 0.802(2) 1.137(2) 0.803(2) 0.0178(14) Uani 1 1 d . . .
H20A H 0.7426 1.1160 0.8219 0.021 Uiso 1 1 calc R . .
C21A C 0.805(2) 1.167(2) 0.733(2) 0.0226(15) Uani 1 1 d . . .
H21A H 0.7484 1.1696 0.7059 0.027 Uiso 1 1 calc R . .
C22A C 0.8835(17) 1.1900(16) 0.7060(13) 0.0215(15) Uani 1 1 d . . .
H22A H 0.8784 1.1992 0.6524 0.026 Uiso 1 1 calc R . .
C23A C 0.980(2) 1.204(2) 0.7510(18) 0.023(2) Uani 1 1 d . . .
H23A H 1.0410 1.2338 0.7365 0.027 Uiso 1 1 calc R . .
C24A C 0.978(2) 1.170(2) 0.8164(19) 0.0199(17) Uani 1 1 d . . .
H24A H 1.0357 1.1678 0.8427 0.024 Uiso 1 1 calc R . .
C25A C 0.7959(19) 1.1246(19) 1.1166(15) 0.014(2) Uani 1 1 d . . .
C26A C 0.805(2) 1.095(2) 1.191(2) 0.0258(17) Uani 1 1 d . . .
H26A H 0.8435 1.0631 1.1968 0.031 Uiso 1 1 calc R . .
C27A C 0.750(2) 1.118(3) 1.2534(19) 0.032(3) Uani 1 1 d . . .
H27A H 0.7465 1.0897 1.2949 0.039 Uiso 1 1 calc R . .
C28A C 0.7039(17) 1.1703(14) 1.2621(15) 0.0215(15) Uani 1 1 d . . .
H28A H 0.6714 1.1845 1.3077 0.026 Uiso 1 1 calc R . .
C29A C 0.708(2) 1.203(2) 1.197(2) 0.032(3) Uani 1 1 d . . .
H29A H 0.6839 1.2492 1.2025 0.038 Uiso 1 1 calc R . .
C30A C 0.744(2) 1.1755(17) 1.126(2) 0.024(3) Uani 1 1 d . . .
H30A H 0.7318 1.1935 1.0792 0.029 Uiso 1 1 calc R . .
C31A C 1.078(2) 0.838(2) 1.0023(19) 0.0154(13) Uani 1 1 d . . .
C32A C 1.024(2) 0.808(2) 1.0548(19) 0.0160(15) Uani 1 1 d . . .
H32A H 1.0185 0.7502 1.0612 0.019 Uiso 1 1 calc R . .
C33A C 0.971(2) 0.862(2) 1.1031(18) 0.0144(16) Uani 1 1 d . . .
C34A C 1.1465(18) 0.7981(17) 0.9705(14) 0.0173(9) Uani 1 1 d D . .
C35A C 1.1902(15) 0.8167(17) 0.9076(13) 0.0183(19) Uani 1 1 d D . .
H35A H 1.1728 0.8542 0.8830 0.022 Uiso 1 1 calc R . .
C36A C 1.2567(17) 0.7869(17) 0.8761(15) 0.0287(18) Uani 1 1 d D . .
H36A H 1.2850 0.7998 0.8307 0.034 Uiso 1 1 calc R . .
C37A C 1.2794(12) 0.7320(13) 0.9209(9) 0.0209(11) Uani 1 1 d D . .
H37A H 1.3254 0.7076 0.9049 0.025 Uiso 1 1 calc R . .
C38A C 1.2392(18) 0.717(2) 0.9793(14) 0.0240(17) Uani 1 1 d D . .
H38A H 1.2554 0.6793 1.0038 0.029 Uiso 1 1 calc R . .
C39A C 1.1749(19) 0.749(2) 1.0124(17) 0.0210(12) Uani 1 1 d D . .
H39A H 1.1509 0.7386 1.0606 0.025 Uiso 1 1 calc R . .
C40A C 0.914(2) 0.827(2) 1.1651(19) 0.0154(10) Uani 1 1 d . . .
C41A C 0.839(2) 0.854(2) 1.1801(19) 0.0174(14) Uani 1 1 d . . .
H41A H 0.8234 0.8893 1.1519 0.021 Uiso 1 1 calc R . .
C42A C 0.787(2) 0.826(2) 1.238(2) 0.0196(10) Uani 1 1 d . . .
H42A H 0.7372 0.8443 1.2525 0.023 Uiso 1 1 calc R . .
C43A C 0.8106(14) 0.7692(12) 1.2754(13) 0.0209(11) Uani 1 1 d . . .
H43A H 0.7729 0.7468 1.3125 0.025 Uiso 1 1 calc R . .
C44A C 0.881(2) 0.748(2) 1.261(2) 0.0235(18) Uani 1 1 d . . .
H44A H 0.8965 0.7120 1.2887 0.028 Uiso 1 1 calc R . .
C45A C 0.932(2) 0.774(2) 1.206(2) 0.0205(13) Uani 1 1 d . . .
H45A H 0.9836 0.7559 1.1957 0.025 Uiso 1 1 calc R . .
C46A C 0.740(2) 0.669(2) 0.8172(18) 0.0147(14) Uani 1 1 d . . .
C47A C 0.8252(18) 0.646(2) 0.8241(17) 0.015(2) Uani 1 1 d . . .
C48A C 0.796(3) 0.553(3) 0.816(2) 0.0274(16) Uani 1 1 d . . .
C49A C 0.704(3) 0.484(2) 0.812(2) 0.0296(13) Uani 1 1 d . . .
C50A C 0.632(2) 0.504(2) 0.802(2) 0.024(3) Uani 1 1 d . . .
C51A C 0.651(2) 0.592(2) 0.8065(19) 0.018(2) Uani 1 1 d . . .
C52A C 0.797(2) 0.7911(19) 0.7365(18) 0.0109(16) Uani 1 1 d . . .
C53A C 0.722(2) 0.722(2) 0.6507(18) 0.0142(17) Uani 1 1 d . . .
C54A C 0.731(2) 0.719(2) 0.5670(18) 0.0165(17) Uani 1 1 d . . .
C55A C 0.834(2) 0.780(2) 0.5657(19) 0.0182(15) Uani 1 1 d . . .
C56A C 0.915(2) 0.847(2) 0.646(2) 0.0173(12) Uani 1 1 d . . .
C57A C 0.896(2) 0.845(2) 0.7281(19) 0.0151(10) Uani 1 1 d . . .
C58A C 0.6999(18) 0.8237(19) 0.8599(17) 0.011(2) Uani 1 1 d . . .
C59A C 0.6681(17) 0.8268(17) 0.9317(14) 0.0157(12) Uani 1 1 d . . .
C60A C 0.610(2) 0.865(2) 0.9786(19) 0.0224(17) Uani 1 1 d . . .
C61A C 0.568(2) 0.903(2) 0.929(2) 0.0234(14) Uani 1 1 d . . .
C62A C 0.595(2) 0.910(2) 0.858(2) 0.0214(14) Uani 1 1 d . . .
C63A C 0.6573(14) 0.8728(15) 0.8260(12) 0.0157(12) Uani 1 1 d . . .
F1 F 0.2321(12) 0.9048(13) 0.5877(11) 0.0207(7) Uani 1 1 d . . .
F2 F 0.6840(15) 1.3827(14) 0.5943(14) 0.0400(12) Uani 1 1 d . . .
F3 F 0.5310(17) 1.4230(14) 0.5822(15) 0.0466(9) Uani 1 1 d . . .
F4 F 0.3406(16) 1.2847(15) 0.5671(15) 0.0381(9) Uani 1 1 d . . .
F5 F 0.3040(13) 1.1082(13) 0.5649(12) 0.0219(7) Uani 1 1 d . . .
F6 F 0.5109(14) 1.0258(15) 0.4039(12) 0.0277(9) Uani 1 1 d . . .
F7 F 0.6290(15) 0.9549(16) 0.3381(13) 0.0357(8) Uani 1 1 d . . .
F8 F 0.7025(15) 0.8653(16) 0.4192(14) 0.0337(8) Uani 1 1 d . . .
F9 F 0.6535(15) 0.8568(16) 0.5722(14) 0.0351(10) Uani 1 1 d . . .
F10 F 0.5380(14) 0.9345(14) 0.6417(12) 0.0253(8) Uani 1 1 d . . .
F11 F 0.5903(12) 1.1541(13) 0.7458(11) 0.0220(7) Uani 1 1 d . . .
F12 F 0.5584(13) 1.1574(14) 0.9072(11) 0.0292(9) Uani 1 1 d . . .
F13 F 0.3679(14) 1.0356(14) 0.9036(12) 0.0304(9) Uani 1 1 d . . .
F14 F 0.2080(13) 0.9114(13) 0.7437(12) 0.0261(6) Uani 1 1 d . . .
F15 F 0.6562(12) 1.2039(13) 0.5900(13) 0.0285(11) Uani 1 1 d . . .
F1A F 0.9837(12) 0.9090(13) 0.8057(11) 0.0207(7) Uani 1 1 d . . .
F2A F 0.5276(15) 0.4386(14) 0.7955(14) 0.0400(12) Uani 1 1 d . . .
F3A F 0.6819(18) 0.3909(14) 0.8081(15) 0.0466(9) Uani 1 1 d . . .
F4A F 0.8787(16) 0.5325(15) 0.8211(15) 0.0381(9) Uani 1 1 d . . .
F5A F 0.9161(13) 0.7104(13) 0.8240(12) 0.0219(7) Uani 1 1 d . . .
F6A F 0.7036(14) 0.7833(15) 0.9776(12) 0.0277(9) Uani 1 1 d . . .
F7A F 0.5875(15) 0.8621(16) 1.0491(13) 0.0357(8) Uani 1 1 d . . .
F8A F 0.5131(15) 0.9439(16) 0.9658(14) 0.0337(8) Uani 1 1 d . . .
F9A F 0.5548(15) 0.9499(16) 0.8139(14) 0.0351(10) Uani 1 1 d . . .
F10A F 0.6726(14) 0.8798(14) 0.7432(12) 0.0253(8) Uani 1 1 d . . .
F11A F 0.6228(12) 0.6618(13) 0.6410(11) 0.0220(7) Uani 1 1 d . . .
F12A F 0.6488(13) 0.6524(14) 0.4834(11) 0.0292(9) Uani 1 1 d . . .
F13A F 0.8434(14) 0.7710(15) 0.4798(12) 0.0304(9) Uani 1 1 d . . .
F14A F 1.0079(13) 0.9055(13) 0.6473(12) 0.0261(6) Uani 1 1 d . . .
F15A F 0.5688(12) 0.6112(13) 0.7973(13) 0.0285(11) Uani 1 1 d . . .
O1 O 0.3379(14) 0.9451(15) 0.4807(13) 0.0148(9) Uani 1 1 d . . .
O2 O 0.0896(15) 0.6699(15) 0.2585(13) 0.0190(10) Uani 1 1 d . . .
O3 O 0.0797(14) 0.7267(15) 0.4294(13) 0.0194(10) Uani 1 1 d . . .
O4 O 0.1327(13) 0.8988(12) 0.4033(12) 0.020(3) Uani 1 1 d . . .
O5 O 0.2319(9) 0.8747(10) 0.2853(9) 0.013(2) Uani 1 1 d . . .
O6 O 0.2665(8) 0.7472(9) 0.4716(7) 0.018(2) Uani 1 1 d . . .
O7 O 0.3117(14) 0.7488(12) 0.3240(12) 0.019(2) Uani 1 1 d . . .
O1A O 0.8720(14) 0.8675(15) 0.9131(13) 0.0148(9) Uani 1 1 d . . .
O2A O 1.1228(15) 1.1381(15) 1.1221(13) 0.0190(10) Uani 1 1 d . . .
O3A O 1.1451(14) 1.0892(15) 0.9613(13) 0.0194(10) Uani 1 1 d . . .
O4A O 0.9728(10) 0.9389(12) 1.1002(10) 0.020(3) Uani 1 1 d . . .
O5A O 1.0846(11) 0.9099(10) 0.9869(10) 0.013(2) Uani 1 1 d . . .
O6A O 0.9015(13) 1.0601(12) 1.0663(11) 0.018(2) Uani 1 1 d . . .
O7A O 0.9618(8) 1.0789(8) 0.9274(8) 0.019(2) Uani 1 1 d . . .
U1 U 0.21511(2) 0.81367(2) 0.38957(2) 0.01397(5) Uani 1 1 d . . .
U1A U 0.99961(2) 1.00048(2) 0.99992(2) 0.01397(5) Uani 1 1 d . . .
C76 C 0.5151(9) 0.2847(8) 0.3259(8) 0.051(3) Uiso 1 1 d D . .
H76A H 0.5611 0.2622 0.3442 0.077 Uiso 1 1 calc R . .
H76B H 0.4478 0.2230 0.2819 0.077 Uiso 1 1 calc R . .
H76C H 0.5053 0.3271 0.3817 0.077 Uiso 1 1 calc R . .


_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
B1 O1 1.50(4) . ?
B1 C46 1.63(4) . ?
B1 C52 1.71(4) . ?
B1 C58 1.74(4) . ?
B1A O1A 1.52(4) . ?
B1A C58A 1.58(4) . ?
B1A C52A 1.59(4) . ?
B1A C46A 1.65(4) . ?
C1 C2 1.27(3) . ?
C1 O2 1.35(3) . ?
C1 C10 1.43(4) . ?
C2 C3 1.41(3) . ?
C3 O3 1.34(3) . ?
C3 C4 1.50(4) . ?
C4 C9 1.38(3) . ?
C4 C5 1.43(4) . ?
C5 C6 1.34(4) . ?
C6 C7 1.34(4) . ?
C7 C8 1.414(15) . ?
C8 C9 1.401(16) . ?
C10 C15 1.41(4) . ?
C10 C11 1.48(4) . ?
C11 C12 1.44(4) . ?
C12 C13 1.37(5) . ?
C13 C14 1.33(5) . ?
C14 C15 1.42(4) . ?
C16 O7 1.22(3) . ?
C16 C17 1.49(4) . ?
C16 C25 1.54(4) . ?
C17 C18 1.25(3) . ?
C18 O6 1.34(3) . ?
C18 C19 1.50(4) . ?
C19 C20 1.36(4) . ?
C19 C24 1.40(4) . ?
C20 C21 1.38(4) . ?
C21 C22 1.48(4) . ?
C22 C23 1.35(3) . ?
C23 C24 1.38(4) . ?
C25 C26 1.31(4) . ?
C25 C30 1.46(4) . ?
C26 C27 1.37(4) . ?
C27 C28 1.48(4) . ?
C28 C29 1.40(4) . ?
C29 C30 1.43(4) . ?
C31 O4 1.35(3) . ?
C31 C32 1.43(4) . ?
C31 C34 1.50(3) . ?
C32 C33 1.31(4) . ?
C33 O5 1.33(3) . ?
C33 C40 1.43(4) . ?
C34 C39 1.391(9) . ?
C34 C35 1.456(9) . ?
C35 C36 1.405(9) . ?
C36 C37 1.308(9) . ?
C37 C38 1.535(9) . ?
C38 C39 1.414(9) . ?
C40 C41 1.39(4) . ?
C40 C45 1.40(4) . ?
C41 C42 1.36(4) . ?
C42 C43 1.35(4) . ?
C43 C44 1.50(3) . ?
C44 C45 1.42(4) . ?
C46 C47 1.30(4) . ?
C46 C51 1.46(4) . ?
C47 F5 1.38(3) . ?
C47 C48 1.45(4) . ?
C48 F4 1.29(3) . ?
C48 C49 1.41(5) . ?
C49 F3 1.32(3) . ?
C49 C50 1.48(4) . ?
C50 F2 1.28(3) . ?
C50 C51 1.45(4) . ?
C51 F15 1.31(3) . ?
C52 C57 1.35(4) . ?
C52 C53 1.43(4) . ?
C53 F11 1.37(3) . ?
C53 C54 1.38(4) . ?
C54 C55 1.29(4) . ?
C54 F12 1.31(3) . ?
C55 F13 1.28(3) . ?
C55 C56 1.42(4) . ?
C56 C57 1.34(4) . ?
C56 F14 1.39(3) . ?
C57 F1 1.34(3) . ?
C58 C63 1.33(3) . ?
C58 C59 1.49(3) . ?
C59 F6 1.30(3) . ?
C59 C60 1.35(4) . ?
C60 C61 1.31(4) . ?
C60 F7 1.44(3) . ?
C61 F8 1.37(3) . ?
C61 C62 1.43(4) . ?
C62 F9 1.31(3) . ?
C62 C63 1.41(3) . ?
C63 F10 1.25(3) . ?
C64 C65 1.53(3) . ?
C65 C66 1.58(4) . ?
C66 C67 1.505(12) . ?
C67 C68 1.47(3) . ?
C68 C69 1.54(4) . ?
C70 C75 1.415(9) . ?
C70 C71 1.425(8) . ?
C71 C72 1.367(8) . ?
C72 C73 1.329(8) . ?
C72 C76 1.586(10) . ?
C73 C74 1.382(8) . ?
C74 C75 1.358(8) . ?
C800 C805 1.363(9) . ?
C800 C801 1.405(8) . ?
C801 C802 1.343(8) . ?
C802 C803 1.294(8) . ?
C803 C804 1.404(8) . ?
C804 C806 1.392(8) . ?
C804 C805 1.420(8) . ?
C1A O2A 1.27(3) . ?
C1A C2A 1.50(3) . ?
C1A C10A 1.51(4) . ?
C2A C3A 1.42(3) . ?
C3A O3A 1.20(3) . ?
C3A C4A 1.44(4) . ?
C4A C5A 1.35(4) . ?
C4A C9A 1.47(3) . ?
C5A C6A 1.42(4) . ?
C6A C7A 1.42(3) . ?
C7A C8A 1.341(16) . ?
C8A C9A 1.389(16) . ?
C10A C11A 1.31(4) . ?
C10A C15A 1.37(4) . ?
C11A C12A 1.35(4) . ?
C12A C13A 1.39(5) . ?
C13A C14A 1.40(5) . ?
C14A C15A 1.37(4) . ?
C16A C17A 1.30(3) . ?
C16A O6A 1.35(3) . ?
C16A C25A 1.42(4) . ?
C17A C18A 1.54(3) . ?
C18A O7A 1.27(3) . ?
C18A C19A 1.45(4) . ?
C19A C24A 1.38(4) . ?
C19A C20A 1.41(4) . ?
C20A C21A 1.41(4) . ?
C21A C22A 1.27(4) . ?
C22A C23A 1.44(3) . ?
C23A C24A 1.38(4) . ?
C25A C30A 1.34(4) . ?
C25A C26A 1.50(4) . ?
C26A C27A 1.42(4) . ?
C27A C28A 1.29(4) . ?
C28A C29A 1.36(4) . ?
C29A C30A 1.34(4) . ?
C31A O5A 1.25(3) . ?
C31A C32A 1.34(4) . ?
C31A C34A 1.47(3) . ?
C32A C33A 1.49(4) . ?
C33A O4A 1.26(3) . ?
C33A C40A 1.53(4) . ?
C34A C35A 1.351(9) . ?
C34A C39A 1.393(9) . ?
C35A C36A 1.360(9) . ?
C36A C37A 1.471(9) . ?
C37A C38A 1.238(9) . ?
C38A C39A 1.354(9) . ?
C40A C45A 1.37(4) . ?
C40A C41A 1.40(4) . ?
C41A C42A 1.38(4) . ?
C42A C43A 1.42(4) . ?
C43A C44A 1.27(3) . ?
C44A C45A 1.32(4) . ?
C46A C51A 1.31(4) . ?
C46A C47A 1.50(4) . ?
C47A C48A 1.32(4) . ?
C47A F5A 1.33(3) . ?
C48A C49A 1.33(5) . ?
C48A F4A 1.42(3) . ?
C49A C50A 1.26(4) . ?
C49A F3A 1.38(3) . ?
C50A C51A 1.30(4) . ?
C50A F2A 1.44(3) . ?
C51A F15A 1.41(3) . ?
C52A C53A 1.36(4) . ?
C52A C57A 1.42(4) . ?
C53A F11A 1.35(3) . ?
C53A C54A 1.38(4) . ?
C54A F12A 1.39(3) . ?
C54A C55A 1.45(4) . ?
C55A C56A 1.34(4) . ?
C55A F13A 1.39(3) . ?
C56A F14A 1.31(3) . ?
C56A C57A 1.43(4) . ?
C57A F1A 1.37(3) . ?
C58A C59A 1.32(3) . ?
C58A C63A 1.43(3) . ?
C59A C60A 1.41(4) . ?
C59A F6A 1.41(3) . ?
C60A F7A 1.26(3) . ?
C60A C61A 1.43(4) . ?
C61A C62A 1.30(4) . ?
C61A F8A 1.33(3) . ?
C62A C63A 1.38(3) . ?
C62A F9A 1.38(3) . ?
C63A F10A 1.44(3) . ?
F1 U1 2.933(16) . ?
F1A U1A 2.879(16) . ?
O1 U1 1.933(18) . ?
O2 U1 2.250(18) . ?
O3 U1 2.27(2) . ?
O4 U1 2.188(14) . ?
O5 U1 2.276(15) . ?
O6 U1 2.279(13) . ?
O7 U1 2.274(16) . ?
O1A U1A 1.958(18) . ?
O2A U1A 2.144(18) . ?
O3A U1A 2.37(2) . ?
O4A U1A 2.228(16) . ?
O5A U1A 2.295(14) . ?
O6A U1A 2.255(16) . ?
O7A U1A 2.238(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
O1 B1 C46 107(2) . . ?
O1 B1 C52 107(2) . . ?
C46 B1 C52 104(2) . . ?
O1 B1 C58 107(2) . . ?
C46 B1 C58 115(2) . . ?
C52 B1 C58 117(2) . . ?
O1A B1A C58A 98(2) . . ?
O1A B1A C52A 111(2) . . ?
C58A B1A C52A 114(2) . . ?
O1A B1A C46A 109(2) . . ?
C58A B1A C46A 111(3) . . ?
C52A B1A C46A 113(2) . . ?
C2 C1 O2 120(2) . . ?
C2 C1 C10 129(2) . . ?
O2 C1 C10 110(2) . . ?
C1 C2 C3 129(2) . . ?
O3 C3 C2 119(2) . . ?
O3 C3 C4 115(2) . . ?
C2 C3 C4 126(2) . . ?
C9 C4 C5 116(3) . . ?
C9 C4 C3 123(2) . . ?
C5 C4 C3 120(2) . . ?
C6 C5 C4 123(3) . . ?
C7 C6 C5 121(3) . . ?
C6 C7 C8 120.3(17) . . ?
C9 C8 C7 118.1(10) . . ?
C4 C9 C8 122.3(16) . . ?
C15 C10 C1 122(3) . . ?
C15 C10 C11 121(3) . . ?
C1 C10 C11 117(2) . . ?
C12 C11 C10 111(3) . . ?
C13 C12 C11 128(3) . . ?
C14 C13 C12 119(3) . . ?
C13 C14 C15 120(3) . . ?
C10 C15 C14 121(3) . . ?
O7 C16 C17 118(2) . . ?
O7 C16 C25 119(2) . . ?
C17 C16 C25 123(2) . . ?
C18 C17 C16 126(2) . . ?
C17 C18 O6 123(3) . . ?
C17 C18 C19 127(2) . . ?
O6 C18 C19 110(2) . . ?
C20 C19 C24 117(3) . . ?
C20 C19 C18 122(3) . . ?
C24 C19 C18 122(2) . . ?
C19 C20 C21 122(3) . . ?
C20 C21 C22 121(3) . . ?
C23 C22 C21 115(2) . . ?
C22 C23 C24 122(3) . . ?
C23 C24 C19 123(3) . . ?
C26 C25 C30 124(2) . . ?
C26 C25 C16 119(3) . . ?
C30 C25 C16 117(2) . . ?
C25 C26 C27 126(3) . . ?
C26 C27 C28 111(3) . . ?
C29 C28 C27 128(2) . . ?
C28 C29 C30 116(2) . . ?
C29 C30 C25 116(2) . . ?
O4 C31 C32 122(2) . . ?
O4 C31 C34 114(2) . . ?
C32 C31 C34 123(2) . . ?
C33 C32 C31 124(3) . . ?
C32 C33 O5 119(3) . . ?
C32 C33 C40 125(3) . . ?
O5 C33 C40 116(2) . . ?
C39 C34 C35 120(2) . . ?
C39 C34 C31 122(2) . . ?
C35 C34 C31 118.0(19) . . ?
C36 C35 C34 115(2) . . ?
C37 C36 C35 127(2) . . ?
C36 C37 C38 119.4(18) . . ?
C39 C38 C37 113.8(19) . . ?
C34 C39 C38 124(2) . . ?
C41 C40 C45 118(3) . . ?
C41 C40 C33 123(3) . . ?
C45 C40 C33 119(3) . . ?
C42 C41 C40 125(3) . . ?
C43 C42 C41 121(3) . . ?
C42 C43 C44 118(2) . . ?
C45 C44 C43 120(2) . . ?
C40 C45 C44 119(3) . . ?
C47 C46 C51 114(2) . . ?
C47 C46 B1 124(3) . . ?
C51 C46 B1 122(2) . . ?
C46 C47 F5 119(3) . . ?
C46 C47 C48 133(3) . . ?
F5 C47 C48 107(2) . . ?
F4 C48 C49 119(3) . . ?
F4 C48 C47 127(3) . . ?
C49 C48 C47 113(3) . . ?
F3 C49 C48 120(3) . . ?
F3 C49 C50 120(3) . . ?
C48 C49 C50 120(3) . . ?
F2 C50 C51 127(3) . . ?
F2 C50 C49 114(3) . . ?
C51 C50 C49 118(3) . . ?
F15 C51 C50 111(2) . . ?
F15 C51 C46 128(2) . . ?
C50 C51 C46 121(2) . . ?
C57 C52 C53 115(3) . . ?
C57 C52 B1 124(2) . . ?
C53 C52 B1 119(2) . . ?
F11 C53 C54 122(2) . . ?
F11 C53 C52 115(2) . . ?
C54 C53 C52 121(3) . . ?
C55 C54 F12 120(3) . . ?
C55 C54 C53 122(3) . . ?
F12 C54 C53 118(3) . . ?
F13 C55 C54 125(3) . . ?
F13 C55 C56 118(3) . . ?
C54 C55 C56 116(3) . . ?
C57 C56 F14 119(3) . . ?
C57 C56 C55 123(3) . . ?
F14 C56 C55 118(3) . . ?
F1 C57 C56 116(3) . . ?
F1 C57 C52 123(3) . . ?
C56 C57 C52 121(3) . . ?
C63 C58 C59 124(2) . . ?
C63 C58 B1 125(2) . . ?
C59 C58 B1 111(2) . . ?
F6 C59 C60 122(2) . . ?
F6 C59 C58 126(2) . . ?
C60 C59 C58 112(2) . . ?
C61 C60 C59 129(3) . . ?
C61 C60 F7 118(3) . . ?
C59 C60 F7 113(2) . . ?
C60 C61 F8 125(3) . . ?
C60 C61 C62 117(3) . . ?
F8 C61 C62 118(3) . . ?
F9 C62 C63 119(3) . . ?
F9 C62 C61 120(3) . . ?
C63 C62 C61 120(3) . . ?
F10 C63 C58 122(2) . . ?
F10 C63 C62 120(2) . . ?
C58 C63 C62 118(2) . . ?
C64 C65 C66 112.8(18) . . ?
C67 C66 C65 114.8(15) . . ?
C68 C67 C66 112.3(14) . . ?
C67 C68 C69 113(2) . . ?
C75 C70 C71 116.4(7) . . ?
C72 C71 C70 123.7(8) . . ?
C73 C72 C71 119.6(7) . . ?
C73 C72 C76 115.7(7) . . ?
C71 C72 C76 124.8(7) . . ?
C72 C73 C74 117.0(7) . . ?
C75 C74 C73 127.4(8) . . ?
C74 C75 C70 115.5(7) . . ?
C805 C800 C801 131.5(7) . . ?
C802 C801 C800 115.6(7) . . ?
C803 C802 C801 120.6(7) . . ?
C802 C803 C804 120.8(7) . . ?
C806 C804 C803 119.2(7) . . ?
C806 C804 C805 114.7(7) . . ?
C803 C804 C805 125.7(6) . . ?
C800 C805 C804 105.7(6) . . ?
O2A C1A C2A 122(2) . . ?
O2A C1A C10A 119(2) . . ?
C2A C1A C10A 119.2(19) . . ?
C3A C2A C1A 117.4(19) . . ?
O3A C3A C2A 123(2) . . ?
O3A C3A C4A 117(2) . . ?
C2A C3A C4A 119(2) . . ?
C5A C4A C3A 118(3) . . ?
C5A C4A C9A 121(3) . . ?
C3A C4A C9A 120(2) . . ?
C4A C5A C6A 119(3) . . ?
C5A C6A C7A 119(3) . . ?
C8A C7A C6A 121.9(17) . . ?
C7A C8A C9A 120.2(10) . . ?
C8A C9A C4A 118.3(16) . . ?
C11A C10A C15A 116(3) . . ?
C11A C10A C1A 129(3) . . ?
C15A C10A C1A 114(3) . . ?
C10A C11A C12A 131(3) . . ?
C11A C12A C13A 112(3) . . ?
C12A C13A C14A 121(3) . . ?
C15A C14A C13A 120(3) . . ?
C10A C15A C14A 119(3) . . ?
C17A C16A O6A 126(2) . . ?
C17A C16A C25A 120(2) . . ?
O6A C16A C25A 113(2) . . ?
C16A C17A C18A 120(2) . . ?
O7A C18A C19A 120(2) . . ?
O7A C18A C17A 120(2) . . ?
C19A C18A C17A 119(2) . . ?
C24A C19A C20A 122(3) . . ?
C24A C19A C18A 116(2) . . ?
C20A C19A C18A 123(3) . . ?
C21A C20A C19A 117(3) . . ?
C22A C21A C20A 120(3) . . ?
C21A C22A C23A 125(2) . . ?
C24A C23A C22A 116(3) . . ?
C23A C24A C19A 119(3) . . ?
C30A C25A C16A 129(3) . . ?
C30A C25A C26A 113(2) . . ?
C16A C25A C26A 119(2) . . ?
C27A C26A C25A 115(3) . . ?
C28A C27A C26A 130(3) . . ?
C27A C28A C29A 111(2) . . ?
C30A C29A C28A 126(2) . . ?
C29A C30A C25A 124(3) . . ?
O5A C31A C32A 122(2) . . ?
O5A C31A C34A 116(2) . . ?
C32A C31A C34A 121(3) . . ?
C31A C32A C33A 122(3) . . ?
O4A C33A C32A 125(3) . . ?
O4A C33A C40A 115(2) . . ?
C32A C33A C40A 120(2) . . ?
C35A C34A C39A 119(2) . . ?
C35A C34A C31A 121(2) . . ?
C39A C34A C31A 120(2) . . ?
C34A C35A C36A 126(2) . . ?
C35A C36A C37A 112(2) . . ?
C38A C37A C36A 121(2) . . ?
C37A C38A C39A 128(2) . . ?
C38A C39A C34A 115(2) . . ?
C45A C40A C41A 119(3) . . ?
C45A C40A C33A 126(3) . . ?
C41A C40A C33A 115(3) . . ?
C42A C41A C40A 117(3) . . ?
C41A C42A C43A 119(3) . . ?
C44A C43A C42A 122(3) . . ?
C43A C44A C45A 121(3) . . ?
C44A C45A C40A 122(3) . . ?
C51A C46A C47A 113(2) . . ?
C51A C46A B1A 133(3) . . ?
C47A C46A B1A 114(2) . . ?
C48A C47A F5A 126(2) . . ?
C48A C47A C46A 114(3) . . ?
F5A C47A C46A 119(2) . . ?
C47A C48A C49A 127(3) . . ?
C47A C48A F4A 113(3) . . ?
C49A C48A F4A 120(3) . . ?
C50A C49A C48A 117(3) . . ?
C50A C49A F3A 120(3) . . ?
C48A C49A F3A 122(3) . . ?
C49A C50A C51A 121(3) . . ?
C49A C50A F2A 125(3) . . ?
C51A C50A F2A 114(3) . . ?
C50A C51A C46A 128(3) . . ?
C50A C51A F15A 119(3) . . ?
C46A C51A F15A 113(2) . . ?
C53A C52A C57A 111(2) . . ?
C53A C52A B1A 120(3) . . ?
C57A C52A B1A 127(2) . . ?
F11A C53A C52A 122(2) . . ?
F11A C53A C54A 111(2) . . ?
C52A C53A C54A 126(3) . . ?
C53A C54A F12A 123(3) . . ?
C53A C54A C55A 118(2) . . ?
F12A C54A C55A 119(2) . . ?
C56A C55A F13A 122(3) . . ?
C56A C55A C54A 120(3) . . ?
F13A C55A C54A 118(2) . . ?
F14A C56A C55A 122(3) . . ?
F14A C56A C57A 121(3) . . ?
C55A C56A C57A 116(3) . . ?
F1A C57A C52A 120(3) . . ?
F1A C57A C56A 113(2) . . ?
C52A C57A C56A 127(2) . . ?
C59A C58A C63A 103(2) . . ?
C59A C58A B1A 127(2) . . ?
C63A C58A B1A 129(2) . . ?
C58A C59A C60A 137(2) . . ?
C58A C59A F6A 113(2) . . ?
C60A C59A F6A 109.9(19) . . ?
F7A C60A C59A 129(3) . . ?
F7A C60A C61A 121(3) . . ?
C59A C60A C61A 110(2) . . ?
C62A C61A F8A 121(3) . . ?
C62A C61A C60A 121(3) . . ?
F8A C61A C60A 117(3) . . ?
C61A C62A C63A 120(3) . . ?
C61A C62A F9A 119(3) . . ?
C63A C62A F9A 121(3) . . ?
C62A C63A C58A 128(2) . . ?
C62A C63A F10A 112(2) . . ?
C58A C63A F10A 119.4(19) . . ?
C57 F1 U1 127.5(16) . . ?
C57A F1A U1A 128.2(15) . . ?
B1 O1 U1 160.9(19) . . ?
C1 O2 U1 139.9(16) . . ?
C3 O3 U1 137.2(15) . . ?
C31 O4 U1 136.8(17) . . ?
C33 O5 U1 137.2(14) . . ?
C18 O6 U1 139.0(15) . . ?
C16 O7 U1 144.4(17) . . ?
B1A O1A U1A 159.9(19) . . ?
C1A O2A U1A 145.8(17) . . ?
C3A O3A U1A 138.1(16) . . ?
C33A O4A U1A 133.7(16) . . ?
C31A O5A U1A 137.5(17) . . ?
C16A O6A U1A 137.8(15) . . ?
C18A O7A U1A 141.0(16) . . ?
O1 U1 O4 87.9(7) . . ?
O1 U1 O2 166.0(8) . . ?
O4 U1 O2 93.9(7) . . ?
O1 U1 O3 122.4(7) . . ?
O4 U1 O3 76.8(7) . . ?
O2 U1 O3 71.4(7) . . ?
O1 U1 O7 91.8(7) . . ?
O4 U1 O7 153.2(6) . . ?
O2 U1 O7 80.4(7) . . ?
O3 U1 O7 124.7(6) . . ?
O1 U1 O5 88.1(7) . . ?
O4 U1 O5 71.0(6) . . ?
O2 U1 O5 79.4(6) . . ?
O3 U1 O5 134.4(6) . . ?
O7 U1 O5 82.2(5) . . ?
O1 U1 O6 84.4(6) . . ?
O4 U1 O6 136.8(6) . . ?
O2 U1 O6 103.5(6) . . ?
O3 U1 O6 72.0(6) . . ?
O7 U1 O6 69.7(5) . . ?
O5 U1 O6 150.6(4) . . ?
O1 U1 F1 60.3(7) . . ?
O4 U1 F1 75.1(5) . . ?
O2 U1 F1 133.5(6) . . ?
O3 U1 F1 62.1(6) . . ?
O7 U1 F1 127.2(5) . . ?
O5 U1 F1 134.1(5) . . ?
O6 U1 F1 64.2(4) . . ?
O1A U1A O2A 164.8(8) . . ?
O1A U1A O4A 83.5(7) . . ?
O2A U1A O4A 82.6(7) . . ?
O1A U1A O7A 90.5(6) . . ?
O2A U1A O7A 98.2(6) . . ?
O4A U1A O7A 148.5(5) . . ?
O1A U1A O6A 88.5(7) . . ?
O2A U1A O6A 82.6(7) . . ?
O4A U1A O6A 77.3(5) . . ?
O7A U1A O6A 71.6(5) . . ?
O1A U1A O5A 88.6(6) . . ?
O2A U1A O5A 93.1(6) . . ?
O4A U1A O5A 73.0(5) . . ?
O7A U1A O5A 137.9(5) . . ?
O6A U1A O5A 150.4(5) . . ?
O1A U1A O3A 126.2(7) . . ?
O2A U1A O3A 68.7(7) . . ?
O4A U1A O3A 135.8(6) . . ?
O7A U1A O3A 71.2(6) . . ?
O6A U1A O3A 128.3(6) . . ?
O5A U1A O3A 75.7(6) . . ?
O1A U1A F1A 63.2(6) . . ?
O2A U1A F1A 131.7(6) . . ?
O4A U1A F1A 133.9(5) . . ?
O7A U1A F1A 67.2(5) . . ?
O6A U1A F1A 128.8(5) . . ?
O5A U1A F1A 75.0(5) . . ?
O3A U1A F1A 63.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.486
_refine_diff_density_min         -2.212
_refine_diff_density_rms         0.145
_database_code_depnum_ccdc_archive 'CCDC 994971'
