# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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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_3
_database_code_depnum_ccdc_archive 'CCDC 904038'
#TrackingRef '3.cif'
_refine_special_details          
;
The molecule is disordered over two possible orientations, which are related
by the mirror plane of the space-group. If the structure is solved and refined
in a lower symmetry space-group which does not contain the mirror plane (for
example P-4 or P2(1)) this disorder is still present, so it is not a
consequence of the space-group selection.
Due to the disorder a large number of restraints and constraints were
required to refine the strucutre sensibly. The pendant tolyl groups were
constrined to idealised six-membered ring geometry. Chemically equivalent
1,2- and 1,3- C-C, C-Si, Si-N and C-N were restrained to be approximately
equal. The bridging arene was restrained to approximately planar geometry.
As no atom except the uraniums were fully occupied ridig bond and similarity
restraints were applied to the thermal parameters of all atoms.
Hydrogen atoms were placed in calculated positions and refined using a
riding model. Methyl hydrogens were refined as rigid rotors except for
C21, C39, C47 and C49, which were refined a fixed CH3 groups.
The molecule shows larger apparent motion at one end, with U2 and its
attached ligand showing more motion than the other end of the molecule.
This can be rationalized as that the molecule is precessing at or around
the U1 position, resulting in larger motion of the other end of the molecule.
This is supported by the observation that the bridging arene shows larger
motion than the U1 end of the molecule, but not as large as that of the U2
end of the molecule - the precession is not as pronounced closer to the point
of precession.
Highly disordered lattice solvent molecules (432 electons per unit cell)
were accounted for using the solvent masking procedure available in OLEX2
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.). The total volume of the void
was 2190.8 \%A**3, equating to 1.5 molecules of hexanes per
molecule in the unit cell. Although solvent atoms were not included in the
refinement model they are included in the formulae and in the calculation
of the formula weight, density, mu, F(000), etc.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.389 -0.081 0.000 2190.8 432.5 '6(C6 H14)'
_smtbx_masks_special_details     
;
Solvent masking was done using OLEX2:
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H88 N6 Si6 U2 1.5(C6 H14)'
_chemical_formula_sum            'C72 H109 N6 Si6 U2'
_chemical_formula_weight         1703.25
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_space_group_name_H-M   'P -4 21 m'
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_cell_setting           tetragonal
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
_cell_length_a                   23.0405(3)
_cell_length_b                   23.0405(3)
_cell_length_c                   15.9177(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8450.13(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    14300
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      74.46
_exptl_crystal_description       lath
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.5409
_exptl_crystal_size_mid          0.0889
_exptl_crystal_size_min          0.0756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3404
_exptl_absorpt_coefficient_mu    11.806
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_T_max  0.503
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8498
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         74.64
_reflns_number_total             8498
_reflns_number_gt                7674
_reflns_threshold_expression     I>2\s(I)
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'enCIFer(Allen et al.2004)PLATON(Spek,2009)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1048P)^2^+79.0920P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_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   0.00(2)
_refine_ls_number_reflns         8498
_refine_ls_number_parameters     620
_refine_ls_number_restraints     1059
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1947
_refine_ls_wR_factor_gt          0.1900
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.087
_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 0.725318(16) 0.225318(16) 0.37961(3) 0.03268(15) Uani 1 2 d SU . .
U2 U 0.74918(3) 0.24918(3) 0.65242(4) 0.0877(4) Uani 1 2 d SU . .
Si1 Si 0.7515(3) 0.2712(3) 0.1757(3) 0.0378(12) Uani 0.50 1 d PDU A -1
Si2 Si 0.6340(3) 0.2070(3) 0.2071(4) 0.0419(11) Uani 0.50 1 d PDU A -1
Si3 Si 0.7510(3) 0.1372(3) 0.2052(4) 0.0399(11) Uani 0.50 1 d PDU A -1
Si4 Si 0.6985(7) 0.2115(7) 0.8496(4) 0.108(2) Uani 0.50 1 d PDU B -1
Si5 Si 0.8254(6) 0.2549(6) 0.8301(5) 0.1023(19) Uani 0.50 1 d PDU B -1
Si6 Si 0.7102(6) 0.3399(6) 0.8210(6) 0.103(2) Uani 0.50 1 d PDU B -1
N1 N 0.7416(10) 0.2923(6) 0.2805(9) 0.0358(14) Uani 0.50 1 d PDU A -1
N2 N 0.6420(8) 0.1927(9) 0.3136(9) 0.0386(14) Uani 0.50 1 d PDU A -1
N3 N 0.7801(7) 0.1584(8) 0.3012(10) 0.0389(13) Uani 0.50 1 d PDU A -1
N4 N 0.7070(18) 0.1923(12) 0.7445(10) 0.099(2) Uani 0.50 1 d PDU B -1
N5 N 0.8283(11) 0.2706(15) 0.7215(10) 0.0932(19) Uani 0.50 1 d PDU B -1
N6 N 0.6951(16) 0.3309(12) 0.7147(10) 0.0933(19) Uani 0.50 1 d PDU B -1
C1 C 0.7099(4) 0.2023(4) 0.1672(10) 0.0392(12) Uani 0.50 1 d PDU A -1
H1 H 0.7056 0.1958 0.1054 0.047 Uiso 0.50 1 calc PR A -1
C2 C 0.8309(6) 0.2620(7) 0.1559(14) 0.043(3) Uani 0.50 1 d PDU A -1
H2A H 0.8468 0.2980 0.1325 0.065 Uiso 0.50 1 calc PR A -1
H2B H 0.8369 0.2302 0.1160 0.065 Uiso 0.50 1 calc PR A -1
H2C H 0.8506 0.2530 0.2088 0.065 Uiso 0.50 1 calc PR A -1
C3 C 0.7281(9) 0.3272(7) 0.0982(12) 0.043(3) Uani 0.50 1 d PDU A -1
H3A H 0.6864 0.3233 0.0877 0.064 Uiso 0.50 1 calc PR A -1
H3B H 0.7494 0.3217 0.0455 0.064 Uiso 0.50 1 calc PR A -1
H3C H 0.7362 0.3659 0.1207 0.064 Uiso 0.50 1 calc PR A -1
C4 C 0.7414(7) 0.3545(5) 0.2982(10) 0.0373(18) Uani 0.50 1 d PGDU A -1
C5 C 0.6933(6) 0.3809(6) 0.3347(11) 0.039(2) Uani 0.50 1 d PGU A -1
H5 H 0.6582 0.3597 0.3413 0.046 Uiso 0.50 1 calc PR A -1
C6 C 0.6965(5) 0.4382(6) 0.3614(10) 0.041(2) Uani 0.50 1 d PGDU A -1
H6 H 0.6637 0.4562 0.3863 0.049 Uiso 0.50 1 calc PR A -1
C7 C 0.7478(6) 0.4692(5) 0.3517(10) 0.042(2) Uani 0.50 1 d PGU A -1
C8 C 0.7959(5) 0.4429(6) 0.3152(11) 0.042(2) Uani 0.50 1 d PGDU A -1
H8 H 0.8310 0.4641 0.3086 0.051 Uiso 0.50 1 calc PR A -1
C9 C 0.7927(6) 0.3855(6) 0.2885(10) 0.040(2) Uani 0.50 1 d PGU A -1
H9 H 0.8255 0.3675 0.2636 0.048 Uiso 0.50 1 calc PR A -1
C10 C 0.7518(10) 0.5327(10) 0.3812(17) 0.046(4) Uani 0.50 1 d PDU A -1
H10A H 0.7387 0.5584 0.3360 0.069 Uiso 0.50 1 calc PR A -1
H10B H 0.7921 0.5419 0.3956 0.069 Uiso 0.50 1 calc PR A -1
H10C H 0.7271 0.5381 0.4307 0.069 Uiso 0.50 1 calc PR A -1
C11 C 0.5854(7) 0.1520(8) 0.1533(16) 0.046(3) Uani 0.50 1 d PDU A -1
H11A H 0.6011 0.1129 0.1619 0.070 Uiso 0.50 1 calc PR A -1
H11B H 0.5837 0.1604 0.0930 0.070 Uiso 0.50 1 calc PR A -1
H11C H 0.5462 0.1542 0.1772 0.070 Uiso 0.50 1 calc PR A -1
C12 C 0.5989(7) 0.2782(7) 0.1802(15) 0.046(3) Uani 0.50 1 d PDU A -1
H12A H 0.5575 0.2765 0.1938 0.069 Uiso 0.50 1 calc PR A -1
H12B H 0.6038 0.2859 0.1200 0.069 Uiso 0.50 1 calc PR A -1
H12C H 0.6173 0.3093 0.2127 0.069 Uiso 0.50 1 calc PR A -1
C13 C 0.5964(6) 0.1637(6) 0.3589(9) 0.0402(18) Uani 0.50 1 d PGDU A -1
C14 C 0.6127(4) 0.1169(6) 0.4087(9) 0.040(2) Uani 0.50 1 d PGU A -1
H14 H 0.6519 0.1041 0.4088 0.048 Uiso 0.50 1 calc PR A -1
C15 C 0.5717(5) 0.0889(6) 0.4582(9) 0.041(2) Uani 0.50 1 d PGDU A -1
H15 H 0.5829 0.0569 0.4922 0.049 Uiso 0.50 1 calc PR A -1
C16 C 0.5144(5) 0.1076(6) 0.4580(10) 0.042(2) Uani 0.50 1 d PGU A -1
C17 C 0.4981(5) 0.1545(6) 0.4083(10) 0.043(2) Uani 0.50 1 d PGDU A -1
H17 H 0.4589 0.1673 0.4081 0.052 Uiso 0.50 1 calc PR A -1
C18 C 0.5391(7) 0.1825(6) 0.3587(10) 0.043(2) Uani 0.50 1 d PGU A -1
H18 H 0.5279 0.2145 0.3247 0.051 Uiso 0.50 1 calc PR A -1
C19 C 0.4698(10) 0.0776(11) 0.5169(17) 0.044(4) Uani 0.50 1 d PDU A -1
H19A H 0.4903 0.0599 0.5644 0.066 Uiso 0.50 1 calc PR A -1
H19B H 0.4489 0.0475 0.4857 0.066 Uiso 0.50 1 calc PR A -1
H19C H 0.4421 0.1065 0.5378 0.066 Uiso 0.50 1 calc PR A -1
C20 C 0.8084(8) 0.1155(7) 0.1272(14) 0.045(3) Uani 0.50 1 d PDU A -1
H20A H 0.8250 0.1504 0.1014 0.068 Uiso 0.50 1 calc PR A -1
H20B H 0.7910 0.0911 0.0836 0.068 Uiso 0.50 1 calc PR A -1
H20C H 0.8391 0.0938 0.1561 0.068 Uiso 0.50 1 calc PR A -1
C21 C 0.7039(8) 0.0719(6) 0.2162(14) 0.042(3) Uani 0.50 1 d PDU A -1
H21A H 0.6634 0.0840 0.2221 0.063 Uiso 0.50 1 calc PR A -1
H21B H 0.7157 0.0499 0.2661 0.063 Uiso 0.50 1 calc PR A -1
H21C H 0.7080 0.0474 0.1662 0.063 Uiso 0.50 1 calc PR A -1
C22 C 0.8387(5) 0.1434(6) 0.3273(11) 0.0383(17) Uani 0.50 1 d PGDU A -1
C23 C 0.8554(6) 0.0856(6) 0.3218(11) 0.040(2) Uani 0.50 1 d PGU A -1
H23 H 0.8294 0.0576 0.2991 0.048 Uiso 0.50 1 calc PR A -1
C24 C 0.9101(6) 0.0686(5) 0.3494(12) 0.041(2) Uani 0.50 1 d PGDU A -1
H24 H 0.9215 0.0291 0.3456 0.049 Uiso 0.50 1 calc PR A -1
C25 C 0.9480(5) 0.1095(6) 0.3825(12) 0.042(2) Uani 0.50 1 d PGU A -1
C26 C 0.9314(6) 0.1674(5) 0.3881(11) 0.041(2) Uani 0.50 1 d PGDU A -1
H26 H 0.9573 0.1953 0.4107 0.049 Uiso 0.50 1 calc PR A -1
C27 C 0.8767(6) 0.1843(5) 0.3605(11) 0.039(2) Uani 0.50 1 d PGU A -1
H27 H 0.8653 0.2239 0.3643 0.047 Uiso 0.50 1 calc PR A -1
C28 C 1.0108(12) 0.0899(10) 0.4137(19) 0.050(4) Uani 0.50 1 d PDU A -1
H28A H 1.0320 0.1237 0.4349 0.075 Uiso 0.50 1 calc PR A -1
H28B H 1.0322 0.0728 0.3666 0.075 Uiso 0.50 1 calc PR A -1
H28C H 1.0068 0.0611 0.4586 0.075 Uiso 0.50 1 calc PR A -1
C29 C 0.7490(5) 0.2720(6) 0.8616(15) 0.1069(19) Uani 0.50 1 d PDU B -1
H29 H 0.7514 0.2781 0.9237 0.128 Uiso 0.50 1 calc PR B -1
C30 C 0.7117(12) 0.1492(11) 0.923(2) 0.116(4) Uani 0.50 1 d PDU B -1
H30A H 0.6792 0.1460 0.9628 0.173 Uiso 0.50 1 calc PR B -1
H30B H 0.7477 0.1559 0.9546 0.173 Uiso 0.50 1 calc PR B -1
H30C H 0.7151 0.1131 0.8911 0.173 Uiso 0.50 1 calc PR B -1
C31 C 0.6204(8) 0.2296(12) 0.866(2) 0.113(4) Uani 0.50 1 d PDU B -1
H31A H 0.6144 0.2713 0.8578 0.170 Uiso 0.50 1 calc PR B -1
H31B H 0.6092 0.2193 0.9240 0.170 Uiso 0.50 1 calc PR B -1
H31C H 0.5965 0.2078 0.8266 0.170 Uiso 0.50 1 calc PR B -1
C33 C 0.7372(10) 0.0897(12) 0.7208(12) 0.095(3) Uani 0.50 1 d PGU B -1
H33 H 0.7763 0.0999 0.7326 0.114 Uiso 0.50 1 calc PR B -1
C32 C 0.6940(13) 0.1317(9) 0.7249(11) 0.095(3) Uani 0.50 1 d PGDU B -1
C37 C 0.6367(12) 0.1170(9) 0.7076(11) 0.094(3) Uani 0.50 1 d PGU B -1
H37 H 0.6072 0.1457 0.7103 0.113 Uiso 0.50 1 calc PR B -1
C36 C 0.6227(9) 0.0602(10) 0.6862(11) 0.094(3) Uani 0.50 1 d PGDU B -1
H36 H 0.5835 0.0501 0.6744 0.113 Uiso 0.50 1 calc PR B -1
C35 C 0.6659(11) 0.0182(8) 0.6822(12) 0.094(3) Uani 0.50 1 d PGU B -1
C34 C 0.7231(10) 0.0330(11) 0.6995(12) 0.095(3) Uani 0.50 1 d PGDU B -1
H34 H 0.7527 0.0042 0.6967 0.114 Uiso 0.50 1 calc PR B -1
C38 C 0.6513(16) -0.0433(19) 0.653(2) 0.096(5) Uani 0.50 1 d PDU B -1
H38A H 0.6091 -0.0472 0.6471 0.144 Uiso 0.50 1 calc PR B -1
H38B H 0.6652 -0.0713 0.6952 0.144 Uiso 0.50 1 calc PR B -1
H38C H 0.6701 -0.0510 0.5993 0.144 Uiso 0.50 1 calc PR B -1
C39 C 0.8514(10) 0.1826(9) 0.868(2) 0.106(4) Uani 0.50 1 d PDU B -1
H39A H 0.8295 0.1518 0.8394 0.159 Uiso 0.50 1 calc PR B -1
H39B H 0.8454 0.1797 0.9285 0.159 Uiso 0.50 1 calc PR B -1
H39C H 0.8927 0.1784 0.8550 0.159 Uiso 0.50 1 calc PR B -1
C40 C 0.8787(9) 0.3078(10) 0.877(2) 0.106(4) Uani 0.50 1 d PDU B -1
H40A H 0.8620 0.3251 0.9274 0.159 Uiso 0.50 1 calc PR B -1
H40B H 0.8871 0.3384 0.8357 0.159 Uiso 0.50 1 calc PR B -1
H40C H 0.9147 0.2874 0.8910 0.159 Uiso 0.50 1 calc PR B -1
C41 C 0.8827(9) 0.2643(12) 0.6751(12) 0.089(2) Uani 0.50 1 d PGDU B -1
C46 C 0.9032(11) 0.2097(10) 0.6532(15) 0.089(3) Uani 0.50 1 d PGU B -1
H46 H 0.8829 0.1759 0.6706 0.107 Uiso 0.50 1 calc PR B -1
C45 C 0.9536(12) 0.2044(8) 0.6058(16) 0.088(3) Uani 0.50 1 d PGDU B -1
H45 H 0.9677 0.1670 0.5908 0.106 Uiso 0.50 1 calc PR B -1
C44 C 0.9835(9) 0.2538(10) 0.5803(12) 0.088(3) Uani 0.50 1 d PGU B -1
C43 C 0.9629(10) 0.3085(8) 0.6022(13) 0.088(3) Uani 0.50 1 d PGDU B -1
H43 H 0.9833 0.3422 0.5848 0.105 Uiso 0.50 1 calc PR B -1
C42 C 0.9125(11) 0.3137(9) 0.6496(14) 0.089(3) Uani 0.50 1 d PGU B -1
H42 H 0.8985 0.3511 0.6646 0.106 Uiso 0.50 1 calc PR B -1
C47 C 1.043(2) 0.2477(16) 0.532(2) 0.089(5) Uani 0.50 1 d PDU B -1
H47A H 1.0454 0.2775 0.4887 0.134 Uiso 0.50 1 calc PR B -1
H47B H 1.0452 0.2092 0.5065 0.134 Uiso 0.50 1 calc PR B -1
H47C H 1.0750 0.2526 0.5721 0.134 Uiso 0.50 1 calc PR B -1
C48 C 0.7685(10) 0.4002(9) 0.8168(17) 0.103(4) Uani 0.50 1 d PDU B -1
H48A H 0.8070 0.3825 0.8105 0.154 Uiso 0.50 1 calc PR B -1
H48B H 0.7673 0.4228 0.8689 0.154 Uiso 0.50 1 calc PR B -1
H48C H 0.7608 0.4258 0.7689 0.154 Uiso 0.50 1 calc PR B -1
C49 C 0.6613(12) 0.3700(11) 0.9062(18) 0.106(4) Uani 0.50 1 d PDU B -1
H49A H 0.6277 0.3890 0.8804 0.159 Uiso 0.50 1 calc PR B -1
H49B H 0.6830 0.3983 0.9398 0.159 Uiso 0.50 1 calc PR B -1
H49C H 0.6481 0.3382 0.9424 0.159 Uiso 0.50 1 calc PR B -1
C50 C 0.6685(13) 0.3833(11) 0.6807(14) 0.096(2) Uani 0.50 1 d PGDU B -1
C55 C 0.7046(10) 0.4209(13) 0.6367(16) 0.096(3) Uani 0.50 1 d PGU B -1
H55 H 0.7452 0.4139 0.6347 0.115 Uiso 0.50 1 calc PR B -1
C54 C 0.6813(10) 0.4688(12) 0.5958(15) 0.097(3) Uani 0.50 1 d PGDU B -1
H54 H 0.7060 0.4945 0.5658 0.116 Uiso 0.50 1 calc PR B -1
C53 C 0.6219(11) 0.4791(11) 0.5989(15) 0.098(3) Uani 0.50 1 d PGU B -1
C52 C 0.5858(10) 0.4415(12) 0.6428(15) 0.098(3) Uani 0.50 1 d PGDU B -1
H52 H 0.5452 0.4485 0.6449 0.118 Uiso 0.50 1 calc PR B -1
C51 C 0.6091(13) 0.3936(11) 0.6837(14) 0.098(3) Uani 0.50 1 d PGU B -1
H51 H 0.5845 0.3679 0.7138 0.117 Uiso 0.50 1 calc PR B -1
C56 C 0.5951(18) 0.534(2) 0.551(2) 0.100(5) Uani 0.50 1 d PDU B -1
H56A H 0.6065 0.5701 0.5801 0.150 Uiso 0.50 1 calc PR B -1
H56B H 0.5527 0.5315 0.5498 0.150 Uiso 0.50 1 calc PR B -1
H56C H 0.6099 0.5356 0.4930 0.150 Uiso 0.50 1 calc PR B -1
C57 C 0.8005(10) 0.3474(12) 0.4951(17) 0.062(4) Uani 0.50 1 d PDU A -1
H57A H 0.8248 0.3481 0.4447 0.093 Uiso 0.50 1 calc PR A -1
H57B H 0.8250 0.3519 0.5450 0.093 Uiso 0.50 1 calc PR A -1
H57C H 0.7724 0.3793 0.4927 0.093 Uiso 0.50 1 calc PR A -1
C58 C 0.7676(6) 0.2886(6) 0.4998(8) 0.0550(15) Uani 0.50 1 d PGDU A -1
C63 C 0.7992(6) 0.2372(7) 0.5049(10) 0.0552(15) Uani 0.50 1 d PGDU A -1
H63 H 0.8400 0.2377 0.4962 0.066 Uiso 0.50 1 calc PR A -1
C62 C 0.7710(7) 0.1853(6) 0.5227(11) 0.0557(15) Uani 0.50 1 d PGDU A -1
H62 H 0.7926 0.1503 0.5262 0.067 Uiso 0.50 1 calc PR A -1
C61 C 0.7113(7) 0.1847(6) 0.5354(8) 0.0574(15) Uani 0.50 1 d PGDU A -1
H61 H 0.6921 0.1492 0.5475 0.069 Uiso 0.50 1 calc PR A -1
C60 C 0.6798(6) 0.2360(7) 0.5303(9) 0.0577(15) Uani 0.50 1 d PGDU A -1
H60 H 0.6390 0.2356 0.5390 0.069 Uiso 0.50 1 calc PR A -1
C59 C 0.7080(6) 0.2880(6) 0.5125(11) 0.0556(14) Uani 0.50 1 d PGDU A -1
H59 H 0.6864 0.3230 0.5090 0.067 Uiso 0.50 1 calc PR A -1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.04065(18) 0.04065(18) 0.0167(2) 0.00042(14) 0.00042(14) -0.0065(2)
U2 0.1240(6) 0.1240(6) 0.0151(3) -0.00090(19) -0.00090(19) -0.0678(6)
Si1 0.060(3) 0.034(2) 0.0193(11) 0.0018(14) 0.0021(16) -0.001(2)
Si2 0.051(2) 0.041(3) 0.034(2) 0.000(2) -0.0107(18) -0.001(2)
Si3 0.057(3) 0.033(2) 0.030(2) -0.0010(17) -0.004(2) 0.003(2)
Si4 0.157(5) 0.141(4) 0.0255(13) 0.008(2) 0.010(2) -0.038(4)
Si5 0.155(4) 0.127(5) 0.0252(17) -0.004(3) -0.014(2) -0.041(3)
Si6 0.155(5) 0.136(4) 0.019(2) -0.003(2) -0.004(3) -0.036(3)
N1 0.054(4) 0.033(2) 0.0199(14) 0.0004(16) 0.005(2) -0.005(2)
N2 0.045(2) 0.038(4) 0.033(2) -0.002(2) -0.0074(18) -0.008(2)
N3 0.049(3) 0.036(3) 0.0322(19) 0.0048(18) -0.004(2) -0.001(3)
N4 0.141(5) 0.131(4) 0.0237(16) 0.011(2) 0.009(2) -0.055(4)
N5 0.134(3) 0.121(6) 0.0253(19) -0.004(3) -0.0162(19) -0.053(3)
N6 0.140(5) 0.129(3) 0.012(2) -0.007(2) 0.002(3) -0.045(3)
C1 0.056(3) 0.035(2) 0.027(3) -0.003(2) -0.006(2) 0.002(2)
C2 0.060(4) 0.041(8) 0.029(7) 0.002(7) 0.008(5) 0.002(4)
C3 0.065(8) 0.041(5) 0.022(4) 0.003(5) -0.001(7) 0.001(6)
C4 0.051(5) 0.035(2) 0.026(4) -0.003(2) 0.002(4) -0.004(3)
C5 0.050(5) 0.037(4) 0.030(5) -0.005(4) -0.001(4) -0.003(4)
C6 0.051(5) 0.039(4) 0.032(5) -0.008(4) -0.001(5) -0.003(4)
C7 0.054(5) 0.039(4) 0.034(5) -0.008(4) -0.001(5) -0.005(4)
C8 0.053(5) 0.039(4) 0.035(5) -0.008(4) 0.001(5) -0.007(4)
C9 0.051(5) 0.038(4) 0.032(5) -0.006(4) 0.001(4) -0.006(3)
C10 0.059(8) 0.041(6) 0.038(8) -0.012(7) -0.003(8) -0.006(5)
C11 0.059(6) 0.045(6) 0.036(6) 0.002(6) -0.019(6) -0.002(6)
C12 0.053(7) 0.044(5) 0.040(7) 0.001(5) -0.007(7) 0.004(5)
C13 0.042(3) 0.039(4) 0.040(4) 0.002(3) -0.009(3) -0.005(3)
C14 0.040(4) 0.039(5) 0.042(5) 0.003(4) -0.011(4) -0.007(4)
C15 0.039(4) 0.041(5) 0.044(5) 0.005(4) -0.011(4) -0.006(4)
C16 0.039(4) 0.042(5) 0.045(5) 0.005(4) -0.010(4) -0.004(4)
C17 0.041(4) 0.041(5) 0.047(5) 0.005(4) -0.009(4) -0.003(4)
C18 0.043(3) 0.041(5) 0.045(5) 0.004(4) -0.008(4) -0.003(4)
C19 0.037(6) 0.047(9) 0.048(9) 0.008(6) -0.013(6) -0.008(7)
C20 0.064(7) 0.038(7) 0.033(5) 0.006(6) 0.001(5) 0.009(5)
C21 0.061(8) 0.034(4) 0.030(8) -0.003(5) -0.004(6) 0.001(5)
C22 0.045(3) 0.036(4) 0.034(4) 0.005(3) 0.000(3) -0.003(3)
C23 0.047(4) 0.036(4) 0.037(5) 0.004(4) -0.001(4) -0.002(3)
C24 0.048(5) 0.038(5) 0.038(5) 0.001(5) -0.001(5) -0.001(3)
C25 0.048(5) 0.041(5) 0.038(5) 0.001(5) -0.003(4) -0.002(4)
C26 0.047(4) 0.040(5) 0.036(5) 0.002(5) -0.001(4) -0.006(4)
C27 0.046(4) 0.037(4) 0.035(5) 0.004(4) 0.001(4) -0.005(3)
C28 0.050(7) 0.050(8) 0.050(9) 0.003(8) -0.007(7) -0.001(5)
C29 0.159(4) 0.136(4) 0.025(3) 0.000(2) -0.004(2) -0.034(3)
C30 0.165(10) 0.153(7) 0.029(5) 0.018(6) 0.005(9) -0.039(7)
C31 0.159(5) 0.142(10) 0.038(8) -0.001(9) 0.012(6) -0.035(6)
C33 0.134(7) 0.130(4) 0.021(5) 0.015(5) 0.004(6) -0.055(5)
C32 0.136(7) 0.129(4) 0.020(4) 0.017(3) 0.007(4) -0.055(4)
C37 0.136(7) 0.129(5) 0.018(5) 0.018(5) 0.004(6) -0.052(5)
C36 0.134(8) 0.130(6) 0.019(5) 0.016(5) 0.001(6) -0.051(5)
C35 0.133(8) 0.129(5) 0.020(5) 0.015(6) -0.002(6) -0.052(5)
C34 0.133(8) 0.130(5) 0.022(5) 0.014(5) 0.000(6) -0.053(6)
C38 0.133(12) 0.128(7) 0.027(9) 0.017(9) -0.006(10) -0.052(7)
C39 0.162(9) 0.128(7) 0.028(8) 0.000(6) -0.005(9) -0.036(6)
C40 0.166(6) 0.131(8) 0.022(6) -0.008(8) -0.022(8) -0.041(8)
C41 0.126(3) 0.113(6) 0.028(4) -0.003(4) -0.021(3) -0.052(4)
C46 0.126(5) 0.111(7) 0.031(5) 0.000(5) -0.024(4) -0.051(5)
C45 0.124(5) 0.108(7) 0.034(6) -0.001(6) -0.024(5) -0.050(5)
C44 0.122(6) 0.107(7) 0.035(6) -0.001(6) -0.024(5) -0.050(6)
C43 0.122(5) 0.108(7) 0.033(6) -0.002(6) -0.024(4) -0.050(6)
C42 0.124(5) 0.110(7) 0.032(5) -0.003(5) -0.023(4) -0.050(5)
C47 0.116(9) 0.104(11) 0.046(9) 0.003(9) -0.027(7) -0.046(8)
C48 0.153(9) 0.131(6) 0.024(8) -0.013(7) -0.012(7) -0.036(7)
C49 0.156(7) 0.138(7) 0.024(5) -0.019(6) -0.006(5) -0.037(5)
C50 0.134(6) 0.131(4) 0.022(4) -0.002(4) -0.006(4) -0.052(4)
C55 0.132(7) 0.129(5) 0.027(5) -0.002(4) -0.006(5) -0.052(5)
C54 0.132(7) 0.127(6) 0.032(6) -0.002(5) -0.008(6) -0.053(6)
C53 0.132(7) 0.127(6) 0.035(6) -0.003(5) -0.008(6) -0.053(5)
C52 0.132(7) 0.128(6) 0.035(6) -0.004(5) -0.006(6) -0.053(5)
C51 0.133(6) 0.130(6) 0.031(5) -0.003(5) -0.005(6) -0.053(4)
C56 0.134(11) 0.126(10) 0.041(10) -0.003(8) -0.011(10) -0.053(8)
C57 0.077(8) 0.074(4) 0.034(6) -0.004(5) -0.005(7) -0.043(5)
C58 0.072(4) 0.071(3) 0.0221(12) -0.0035(14) -0.0001(18) -0.039(2)
C63 0.067(3) 0.076(4) 0.0229(13) 0.010(2) -0.0110(11) -0.039(2)
C62 0.068(4) 0.078(3) 0.0216(14) 0.0169(13) -0.0127(17) -0.038(2)
C61 0.071(4) 0.078(3) 0.0229(12) 0.0112(14) -0.0009(19) -0.039(3)
C60 0.073(3) 0.077(4) 0.0226(13) -0.003(2) 0.0134(11) -0.037(2)
C59 0.075(4) 0.071(3) 0.0211(13) -0.0125(13) 0.0128(17) -0.036(2)
_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 N1 2.239(15) . ?
U1 N1 2.239(15) 8_545 ?
U1 N2 2.314(17) 8_545 ?
U1 N2 2.314(17) . ?
U1 N3 2.351(18) 8_545 ?
U1 N3 2.351(18) . ?
U1 C59 2.592(16) . ?
U1 C59 2.592(16) 8_545 ?
U1 C58 2.595(13) . ?
U1 C58 2.595(13) 8_545 ?
U1 C60 2.629(14) . ?
U1 C60 2.629(15) 8_545 ?
U1 C63 2.636(15) . ?
U1 C63 2.636(16) 8_545 ?
U1 C61 2.669(12) . ?
U1 C61 2.669(13) 8_545 ?
U1 C62 2.673(16) . ?
U1 C62 2.673(18) 8_545 ?
U2 N5 2.19(2) . ?
U2 N5 2.19(2) 8_545 ?
U2 N4 2.193(18) . ?
U2 N4 2.193(18) 8_545 ?
U2 N6 2.47(3) 8_545 ?
U2 N6 2.47(3) . ?
U2 C60 2.535(15) 8_545 ?
U2 C60 2.535(15) . ?
U2 C61 2.537(15) 8_545 ?
U2 C61 2.537(14) . ?
U2 C59 2.581(15) 8_545 ?
U2 C59 2.581(16) . ?
U2 C62 2.585(17) 8_545 ?
U2 C62 2.585(17) . ?
U2 C58 2.628(13) 8_545 ?
U2 C58 2.628(13) . ?
U2 C63 2.630(15) 8_545 ?
U2 C63 2.630(15) . ?
Si1 N1 1.753(13) . ?
Si1 C1 1.859(10) . ?
Si1 C3 1.864(13) . ?
Si1 C2 1.869(14) . ?
Si2 N2 1.738(14) . ?
Si2 C1 1.864(10) . ?
Si2 C12 1.878(14) . ?
Si2 C11 1.894(14) . ?
Si3 N3 1.739(14) . ?
Si3 C21 1.864(14) . ?
Si3 C1 1.872(10) . ?
Si3 C20 1.881(14) . ?
Si4 N4 1.741(15) . ?
Si4 C29 1.827(12) . ?
Si4 C31 1.868(16) . ?
Si4 C30 1.880(15) . ?
Si5 N5 1.767(15) . ?
Si5 C39 1.868(16) . ?
Si5 C29 1.871(13) . ?
Si5 C40 1.882(15) . ?
Si6 N6 1.738(15) . ?
Si6 C49 1.894(15) . ?
Si6 C29 1.915(13) . ?
Si6 C48 1.935(16) . ?
N1 C4 1.460(15) . ?
N2 C13 1.438(15) . ?
N3 C22 1.455(16) . ?
N4 C32 1.461(18) . ?
N5 C41 1.461(18) . ?
N6 C50 1.458(18) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 C10 1.54(2) . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 C19 1.55(3) . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 C28 1.60(3) . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C32 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C32 C37 1.3900 . ?
C37 C36 1.3900 . ?
C37 H37 0.9500 . ?
C36 C35 1.3900 . ?
C36 H36 0.9500 . ?
C35 C34 1.3900 . ?
C35 C38 1.53(5) . ?
C34 H34 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.3900 . ?
C41 C42 1.3900 . ?
C46 C45 1.3900 . ?
C46 H46 0.9500 . ?
C45 C44 1.3900 . ?
C45 H45 0.9500 . ?
C44 C43 1.3900 . ?
C44 C47 1.57(5) . ?
C43 C42 1.3900 . ?
C43 H43 0.9500 . ?
C42 H42 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C55 1.3900 . ?
C50 C51 1.3900 . ?
C55 C54 1.3900 . ?
C55 H55 0.9500 . ?
C54 C53 1.3900 . ?
C54 H54 0.9500 . ?
C53 C52 1.3900 . ?
C53 C56 1.61(5) . ?
C52 C51 1.3900 . ?
C52 H52 0.9500 . ?
C51 H51 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.55(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.3900 . ?
C58 C59 1.3900 . ?
C63 C62 1.3900 . ?
C63 H63 0.9500 . ?
C62 C61 1.3900 . ?
C62 H62 0.9500 . ?
C61 C60 1.3900 . ?
C61 H61 0.9500 . ?
C60 C59 1.3900 . ?
C60 H60 0.9500 . ?
C59 H59 0.9500 . ?
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
N1 U1 N1 43.3(10) . 8_545 ?
N1 U1 N2 107.9(6) . 8_545 ?
N1 U1 N2 92.5(7) 8_545 8_545 ?
N1 U1 N2 92.5(7) . . ?
N1 U1 N2 107.9(6) 8_545 . ?
N2 U1 N2 41.8(11) 8_545 . ?
N1 U1 N3 50.6(7) . 8_545 ?
N1 U1 N3 89.3(6) 8_545 8_545 ?
N2 U1 N3 89.5(6) 8_545 8_545 ?
N2 U1 N3 52.4(7) . 8_545 ?
N1 U1 N3 89.3(6) . . ?
N1 U1 N3 50.6(7) 8_545 . ?
N2 U1 N3 52.4(7) 8_545 . ?
N2 U1 N3 89.5(6) . . ?
N3 U1 N3 115.0(7) 8_545 . ?
N1 U1 C59 102.5(5) . . ?
N1 U1 C59 126.0(6) 8_545 . ?
N2 U1 C59 141.5(5) 8_545 . ?
N2 U1 C59 115.0(6) . . ?
N3 U1 C59 91.9(5) 8_545 . ?
N3 U1 C59 151.8(5) . . ?
N1 U1 C59 126.0(6) . 8_545 ?
N1 U1 C59 102.5(5) 8_545 8_545 ?
N2 U1 C59 115.0(6) 8_545 8_545 ?
N2 U1 C59 141.5(5) . 8_545 ?
N3 U1 C59 151.8(5) 8_545 8_545 ?
N3 U1 C59 91.9(5) . 8_545 ?
C59 U1 C59 60.4(6) . 8_545 ?
N1 U1 C58 94.0(5) . . ?
N1 U1 C58 99.6(5) 8_545 . ?
N2 U1 C58 157.3(5) 8_545 . ?
N2 U1 C58 146.0(6) . . ?
N3 U1 C58 109.7(5) 8_545 . ?
N3 U1 C58 123.9(5) . . ?
C59 U1 C58 31.09(16) . . ?
C59 U1 C58 43.6(5) 8_545 . ?
N1 U1 C58 99.6(5) . 8_545 ?
N1 U1 C58 94.0(5) 8_545 8_545 ?
N2 U1 C58 146.0(6) 8_545 8_545 ?
N2 U1 C58 157.3(5) . 8_545 ?
N3 U1 C58 123.9(5) 8_545 8_545 ?
N3 U1 C58 109.7(5) . 8_545 ?
C59 U1 C58 43.6(6) . 8_545 ?
C59 U1 C58 31.1(3) 8_545 8_545 ?
C58 U1 C58 15.1(7) . 8_545 ?
N1 U1 C60 130.1(5) . . ?
N1 U1 C60 154.4(6) 8_545 . ?
N2 U1 C60 111.2(5) 8_545 . ?
N2 U1 C60 96.5(5) . . ?
N3 U1 C60 99.9(5) 8_545 . ?
N3 U1 C60 139.5(6) . . ?
C59 U1 C60 30.87(17) . . ?
C59 U1 C60 59.5(5) 8_545 . ?
C58 U1 C60 54.9(2) . . ?
C58 U1 C60 61.1(4) 8_545 . ?
N1 U1 C60 154.4(5) . 8_545 ?
N1 U1 C60 130.1(5) 8_545 8_545 ?
N2 U1 C60 96.5(5) 8_545 8_545 ?
N2 U1 C60 111.2(5) . 8_545 ?
N3 U1 C60 139.5(5) 8_545 8_545 ?
N3 U1 C60 99.9(5) . 8_545 ?
C59 U1 C60 59.5(6) . 8_545 ?
C59 U1 C60 30.9(2) 8_545 8_545 ?
C58 U1 C60 61.1(3) . 8_545 ?
C58 U1 C60 54.9(3) 8_545 8_545 ?
C60 U1 C60 40.8(7) . 8_545 ?
N1 U1 C63 110.7(6) . . ?
N1 U1 C63 94.0(5) 8_545 . ?
N2 U1 C63 129.8(6) 8_545 . ?
N2 U1 C63 155.9(5) . . ?
N3 U1 C63 140.3(5) 8_545 . ?
N3 U1 C63 97.1(5) . . ?
C59 U1 C63 54.84(19) . . ?
C59 U1 C63 16.1(3) 8_545 . ?
C58 U1 C63 30.81(14) . . ?
C58 U1 C63 16.4(6) 8_545 . ?
C60 U1 C63 63.75(17) . . ?
C60 U1 C63 44.8(2) 8_545 . ?
N1 U1 C63 94.0(5) . 8_545 ?
N1 U1 C63 110.7(6) 8_545 8_545 ?
N2 U1 C63 155.9(5) 8_545 8_545 ?
N2 U1 C63 129.8(6) . 8_545 ?
N3 U1 C63 97.1(4) 8_545 8_545 ?
N3 U1 C63 140.3(5) . 8_545 ?
C59 U1 C63 16.1(3) . 8_545 ?
C59 U1 C63 54.8(2) 8_545 8_545 ?
C58 U1 C63 16.4(5) . 8_545 ?
C58 U1 C63 30.81(19) 8_545 8_545 ?
C60 U1 C63 44.8(2) . 8_545 ?
C60 U1 C63 63.7(4) 8_545 8_545 ?
C63 U1 C63 45.0(6) . 8_545 ?
N1 U1 C61 156.4(5) . . ?
N1 U1 C61 142.8(5) 8_545 . ?
N2 U1 C61 95.3(5) 8_545 . ?
N2 U1 C61 102.0(5) . . ?
N3 U1 C61 127.0(6) 8_545 . ?
N3 U1 C61 109.1(6) . . ?
C59 U1 C61 54.4(2) . . ?
C59 U1 C61 41.9(3) 8_545 . ?
C58 U1 C61 63.73(17) . . ?
C58 U1 C61 61.0(2) 8_545 . ?
C60 U1 C61 30.40(13) . . ?
C60 U1 C61 12.7(6) 8_545 . ?
C63 U1 C61 54.0(2) . . ?
C63 U1 C61 62.4(3) 8_545 . ?
N1 U1 C61 142.8(5) . 8_545 ?
N1 U1 C61 156.4(5) 8_545 8_545 ?
N2 U1 C61 102.0(5) 8_545 8_545 ?
N2 U1 C61 95.3(5) . 8_545 ?
N3 U1 C61 109.1(6) 8_545 8_545 ?
N3 U1 C61 127.0(6) . 8_545 ?
C59 U1 C61 41.9(4) . 8_545 ?
C59 U1 C61 54.4(4) 8_545 8_545 ?
C58 U1 C61 60.98(19) . 8_545 ?
C58 U1 C61 63.7(2) 8_545 8_545 ?
C60 U1 C61 12.7(6) . 8_545 ?
C60 U1 C61 30.40(16) 8_545 8_545 ?
C63 U1 C61 62.4(4) . 8_545 ?
C63 U1 C61 54.0(3) 8_545 8_545 ?
C61 U1 C61 18.7(8) . 8_545 ?
N1 U1 C62 140.5(6) . . ?
N1 U1 C62 112.7(5) 8_545 . ?
N2 U1 C62 103.2(6) 8_545 . ?
N2 U1 C62 127.0(5) . . ?
N3 U1 C62 153.6(5) 8_545 . ?
N3 U1 C62 90.8(5) . . ?
C59 U1 C62 63.73(17) . . ?
C59 U1 C62 14.55(10) 8_545 . ?
C58 U1 C62 54.4(2) . . ?
C58 U1 C62 44.0(4) 8_545 . ?
C60 U1 C62 54.01(18) . . ?
C60 U1 C62 17.9(4) 8_545 . ?
C63 U1 C62 30.35(17) . . ?
C63 U1 C62 62.4(5) 8_545 . ?
C61 U1 C62 30.16(15) . . ?
C61 U1 C62 46.0(7) 8_545 . ?
N1 U1 C62 112.7(4) . 8_545 ?
N1 U1 C62 140.5(6) 8_545 8_545 ?
N2 U1 C62 127.0(5) 8_545 8_545 ?
N2 U1 C62 103.2(6) . 8_545 ?
N3 U1 C62 90.8(5) 8_545 8_545 ?
N3 U1 C62 153.6(5) . 8_545 ?
C59 U1 C62 14.55(10) . 8_545 ?
C59 U1 C62 63.7(2) 8_545 8_545 ?
C58 U1 C62 44.0(4) . 8_545 ?
C58 U1 C62 54.4(4) 8_545 8_545 ?
C60 U1 C62 17.9(4) . 8_545 ?
C60 U1 C62 54.0(3) 8_545 8_545 ?
C63 U1 C62 62.4(5) . 8_545 ?
C63 U1 C62 30.4(2) 8_545 8_545 ?
C61 U1 C62 46.0(5) . 8_545 ?
C61 U1 C62 30.2(3) 8_545 8_545 ?
C62 U1 C62 63.0(6) . 8_545 ?
N5 U2 N5 51.0(18) . 8_545 ?
N5 U2 N4 99.7(11) . . ?
N5 U2 N4 105.2(8) 8_545 . ?
N5 U2 N4 105.2(8) . 8_545 ?
N5 U2 N4 99.7(11) 8_545 8_545 ?
N4 U2 N4 13(2) . 8_545 ?
N5 U2 N6 43.5(12) . 8_545 ?
N5 U2 N6 92.7(11) 8_545 8_545 ?
N4 U2 N6 76.6(14) . 8_545 ?
N4 U2 N6 87.9(12) 8_545 8_545 ?
N5 U2 N6 92.7(11) . . ?
N5 U2 N6 43.5(12) 8_545 . ?
N4 U2 N6 87.9(12) . . ?
N4 U2 N6 76.6(14) 8_545 . ?
N6 U2 N6 127.5(10) 8_545 . ?
N5 U2 C60 128.9(8) . 8_545 ?
N5 U2 C60 159.9(6) 8_545 8_545 ?
N4 U2 C60 94.8(6) . 8_545 ?
N4 U2 C60 99.3(9) 8_545 8_545 ?
N6 U2 C60 94.7(7) 8_545 8_545 ?
N6 U2 C60 136.9(7) . 8_545 ?
N5 U2 C60 159.9(6) . . ?
N5 U2 C60 128.9(9) 8_545 . ?
N4 U2 C60 99.3(9) . . ?
N4 U2 C60 94.8(5) 8_545 . ?
N6 U2 C60 136.9(7) 8_545 . ?
N6 U2 C60 94.7(7) . . ?
C60 U2 C60 42.4(7) 8_545 . ?
N5 U2 C61 159.3(7) . 8_545 ?
N5 U2 C61 142.0(8) 8_545 8_545 ?
N4 U2 C61 91.5(7) . 8_545 ?
N4 U2 C61 89.4(6) 8_545 8_545 ?
N6 U2 C61 124.7(8) 8_545 8_545 ?
N6 U2 C61 105.2(7) . 8_545 ?
C60 U2 C61 31.81(19) 8_545 8_545 ?
C60 U2 C61 13.3(7) . 8_545 ?
N5 U2 C61 142.0(9) . . ?
N5 U2 C61 159.3(7) 8_545 . ?
N4 U2 C61 89.4(6) . . ?
N4 U2 C61 91.5(7) 8_545 . ?
N6 U2 C61 105.2(7) 8_545 . ?
N6 U2 C61 124.7(8) . . ?
C60 U2 C61 13.3(6) 8_545 . ?
C60 U2 C61 31.81(16) . . ?
C61 U2 C61 19.7(8) 8_545 . ?
N5 U2 C59 103.2(7) . 8_545 ?
N5 U2 C59 131.5(7) 8_545 8_545 ?
N4 U2 C59 120.7(7) . 8_545 ?
N4 U2 C59 128.4(10) 8_545 8_545 ?
N6 U2 C59 84.1(5) 8_545 8_545 ?
N6 U2 C59 143.4(6) . 8_545 ?
C60 U2 C59 31.5(2) 8_545 8_545 ?
C60 U2 C59 60.8(5) . 8_545 ?
C61 U2 C59 56.1(4) 8_545 8_545 ?
C61 U2 C59 43.1(3) . 8_545 ?
N5 U2 C59 131.5(7) . . ?
N5 U2 C59 103.2(7) 8_545 . ?
N4 U2 C59 128.4(10) . . ?
N4 U2 C59 120.7(7) 8_545 . ?
N6 U2 C59 143.4(5) 8_545 . ?
N6 U2 C59 84.1(5) . . ?
C60 U2 C59 60.8(6) 8_545 . ?
C60 U2 C59 31.51(19) . . ?
C61 U2 C59 43.1(4) 8_545 . ?
C61 U2 C59 56.1(2) . . ?
C59 U2 C59 60.7(6) 8_545 . ?
N5 U2 C62 146.4(7) . 8_545 ?
N5 U2 C62 111.6(8) 8_545 8_545 ?
N4 U2 C62 113.5(10) . 8_545 ?
N4 U2 C62 106.3(7) 8_545 8_545 ?
N6 U2 C62 148.7(6) 8_545 8_545 ?
N6 U2 C62 83.4(6) . 8_545 ?
C60 U2 C62 56.1(3) 8_545 8_545 ?
C60 U2 C62 18.5(4) . 8_545 ?
C61 U2 C62 31.5(3) 8_545 8_545 ?
C61 U2 C62 48.0(6) . 8_545 ?
C59 U2 C62 65.1(2) 8_545 8_545 ?
C59 U2 C62 14.93(12) . 8_545 ?
N5 U2 C62 111.6(8) . . ?
N5 U2 C62 146.4(8) 8_545 . ?
N4 U2 C62 106.3(7) . . ?
N4 U2 C62 113.5(10) 8_545 . ?
N6 U2 C62 83.4(6) 8_545 . ?
N6 U2 C62 148.7(6) . . ?
C60 U2 C62 18.5(4) 8_545 . ?
C60 U2 C62 56.1(2) . . ?
C61 U2 C62 48.0(7) 8_545 . ?
C61 U2 C62 31.47(18) . . ?
C59 U2 C62 14.93(11) 8_545 . ?
C59 U2 C62 65.11(17) . . ?
C62 U2 C62 65.4(6) 8_545 . ?
N5 U2 C58 98.1(6) . 8_545 ?
N5 U2 C58 104.6(6) 8_545 8_545 ?
N4 U2 C58 150.2(6) . 8_545 ?
N4 U2 C58 153.6(7) 8_545 8_545 ?
N6 U2 C58 100.9(6) 8_545 8_545 ?
N6 U2 C58 115.0(6) . 8_545 ?
C60 U2 C58 55.5(3) 8_545 8_545 ?
C60 U2 C58 61.8(3) . 8_545 ?
C61 U2 C58 65.1(2) 8_545 8_545 ?
C61 U2 C58 62.3(2) . 8_545 ?
C59 U2 C58 30.9(3) 8_545 8_545 ?
C59 U2 C58 43.4(5) . 8_545 ?
C62 U2 C58 55.0(4) 8_545 8_545 ?
C62 U2 C58 44.5(4) . 8_545 ?
N5 U2 C58 104.6(6) . . ?
N5 U2 C58 98.1(5) 8_545 . ?
N4 U2 C58 153.6(7) . . ?
N4 U2 C58 150.2(6) 8_545 . ?
N6 U2 C58 115.0(6) 8_545 . ?
N6 U2 C58 100.9(6) . . ?
C60 U2 C58 61.8(3) 8_545 . ?
C60 U2 C58 55.5(2) . . ?
C61 U2 C58 62.3(2) 8_545 . ?
C61 U2 C58 65.09(17) . . ?
C59 U2 C58 43.4(5) 8_545 . ?
C59 U2 C58 30.93(16) . . ?
C62 U2 C58 44.5(4) 8_545 . ?
C62 U2 C58 55.0(2) . . ?
C58 U2 C58 14.9(6) 8_545 . ?
N5 U2 C63 116.0(7) . 8_545 ?
N5 U2 C63 96.2(6) 8_545 8_545 ?
N4 U2 C63 144.3(10) . 8_545 ?
N4 U2 C63 136.7(7) 8_545 8_545 ?
N6 U2 C63 131.3(6) 8_545 8_545 ?
N6 U2 C63 88.4(6) . 8_545 ?
C60 U2 C63 65.1(4) 8_545 8_545 ?
C60 U2 C63 45.7(2) . 8_545 ?
C61 U2 C63 55.5(3) 8_545 8_545 ?
C61 U2 C63 64.2(3) . 8_545 ?
C59 U2 C63 55.0(2) 8_545 8_545 ?
C59 U2 C63 16.1(3) . 8_545 ?
C62 U2 C63 30.9(2) 8_545 8_545 ?
C62 U2 C63 63.6(5) . 8_545 ?
C58 U2 C63 30.65(18) 8_545 8_545 ?
C58 U2 C63 16.3(6) . 8_545 ?
N5 U2 C63 96.2(6) . . ?
N5 U2 C63 116.0(7) 8_545 . ?
N4 U2 C63 136.7(7) . . ?
N4 U2 C63 144.3(10) 8_545 . ?
N6 U2 C63 88.4(5) 8_545 . ?
N6 U2 C63 131.3(6) . . ?
C60 U2 C63 45.7(2) 8_545 . ?
C60 U2 C63 65.09(17) . . ?
C61 U2 C63 64.2(4) 8_545 . ?
C61 U2 C63 55.5(2) . . ?
C59 U2 C63 16.1(3) 8_545 . ?
C59 U2 C63 55.02(19) . . ?
C62 U2 C63 63.6(5) 8_545 . ?
C62 U2 C63 30.90(18) . . ?
C58 U2 C63 16.3(6) 8_545 . ?
C58 U2 C63 30.65(14) . . ?
C63 U2 C63 45.1(6) 8_545 . ?
N1 Si1 C1 103.9(8) . . ?
N1 Si1 C3 113.5(9) . . ?
C1 Si1 C3 113.2(7) . . ?
N1 Si1 C2 108.6(10) . . ?
C1 Si1 C2 113.3(7) . . ?
C3 Si1 C2 104.5(8) . . ?
N1 Si1 U1 34.0(5) . . ?
C1 Si1 U1 73.6(5) . . ?
C3 Si1 U1 141.3(7) . . ?
C2 Si1 U1 107.1(7) . . ?
N2 Si2 C1 102.7(8) . . ?
N2 Si2 C12 115.7(11) . . ?
C1 Si2 C12 112.1(7) . . ?
N2 Si2 C11 112.2(10) . . ?
C1 Si2 C11 111.2(8) . . ?
C12 Si2 C11 103.1(8) . . ?
N3 Si3 C21 111.6(10) . . ?
N3 Si3 C1 104.7(8) . . ?
C21 Si3 C1 112.5(7) . . ?
N3 Si3 C20 112.6(11) . . ?
C21 Si3 C20 104.9(8) . . ?
C1 Si3 C20 110.8(7) . . ?
N4 Si4 C29 102.9(11) . . ?
N4 Si4 C31 107.7(19) . . ?
C29 Si4 C31 115.4(10) . . ?
N4 Si4 C30 112.9(18) . . ?
C29 Si4 C30 114.5(10) . . ?
C31 Si4 C30 103.7(10) . . ?
N4 Si4 U2 32.2(7) . . ?
C29 Si4 U2 71.8(8) . . ?
C31 Si4 U2 113.6(11) . . ?
C30 Si4 U2 134.7(12) . . ?
N5 Si5 C39 118.9(17) . . ?
N5 Si5 C29 104.8(13) . . ?
C39 Si5 C29 113.8(9) . . ?
N5 Si5 C40 103.1(16) . . ?
C39 Si5 C40 104.0(10) . . ?
C29 Si5 C40 111.8(9) . . ?
N5 Si5 U2 36.7(9) . . ?
C39 Si5 U2 113.9(11) . . ?
C29 Si5 U2 75.0(8) . . ?
C40 Si5 U2 134.7(11) . . ?
N6 Si6 C49 128.4(17) . . ?
N6 Si6 C29 109.0(13) . . ?
C49 Si6 C29 109.6(9) . . ?
N6 Si6 C48 100.9(15) . . ?
C49 Si6 C48 100.0(10) . . ?
C29 Si6 C48 105.9(9) . . ?
C4 N1 Si1 117.2(11) . . ?
C4 N1 U1 122.7(10) . . ?
Si1 N1 U1 120.0(8) . . ?
C13 N2 Si2 119.9(12) . . ?
C13 N2 U1 122.0(10) . . ?
Si2 N2 U1 118.0(8) . . ?
C22 N3 Si3 122.9(13) . . ?
C22 N3 U1 120.1(10) . . ?
Si3 N3 U1 116.4(8) . . ?
C32 N4 Si4 115.1(14) . . ?
C32 N4 U2 121.3(13) . . ?
Si4 N4 U2 122.7(11) . . ?
C41 N5 Si5 120.5(18) . . ?
C41 N5 U2 116.0(14) . . ?
Si5 N5 U2 114.4(13) . . ?
C50 N6 Si6 110.3(17) . . ?
C50 N6 U2 134.0(15) . . ?
Si6 N6 U2 112.4(14) . . ?
Si1 C1 Si2 114.2(6) . . ?
Si1 C1 Si3 113.5(6) . . ?
Si2 C1 Si3 114.3(6) . . ?
Si1 C1 H1 104.4 . . ?
Si2 C1 H1 104.4 . . ?
Si3 C1 H1 104.4 . . ?
C5 C4 C9 120.0 . . ?
C5 C4 N1 120.8(12) . . ?
C9 C4 N1 118.7(12) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 C10 120.3(7) . . ?
C8 C7 C10 119.7(7) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 N2 116.6(12) . . ?
C18 C13 N2 123.3(12) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 C19 119.2(7) . . ?
C17 C16 C19 120.7(7) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 N3 117.7(11) . . ?
C27 C22 N3 122.2(11) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 C28 119.8(7) . . ?
C26 C25 C28 120.2(7) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
Si4 C29 Si5 114.2(9) . . ?
Si4 C29 Si6 106.8(9) . . ?
Si5 C29 Si6 121.4(10) . . ?
Si4 C29 H29 104.2 . . ?
Si5 C29 H29 104.2 . . ?
Si6 C29 H29 104.2 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C32 C37 120.0 . . ?
C33 C32 N4 122(2) . . ?
C37 C32 N4 118(2) . . ?
C32 C37 C36 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C38 120.1(8) . . ?
C34 C35 C38 119.7(8) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C46 C41 C42 120.0 . . ?
C46 C41 N5 121(2) . . ?
C42 C41 N5 119(2) . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 C47 119.9(8) . . ?
C43 C44 C47 119.9(8) . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si6 C49 H49A 109.5 . . ?
Si6 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si6 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 C51 120.0 . . ?
C55 C50 N6 117(2) . . ?
C51 C50 N6 123(2) . . ?
C50 C55 C54 120.0 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 C56 119.7(8) . . ?
C52 C53 C56 120.3(8) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C63 C58 C59 120.0 . . ?
C63 C58 C57 119.4(7) . . ?
C59 C58 C57 119.8(7) . . ?
C63 C58 U1 76.2(6) . . ?
C59 C58 U1 74.3(6) . . ?
C57 C58 U1 129.6(11) . . ?
C63 C58 U2 74.7(6) . . ?
C59 C58 U2 72.7(6) . . ?
C57 C58 U2 115.1(11) . . ?
U1 C58 U2 115.3(5) . . ?
C62 C63 C58 120.0 . . ?
C62 C63 U2 72.8(5) . . ?
C58 C63 U2 74.6(6) . . ?
C62 C63 U1 76.3(5) . . ?
C58 C63 U1 73.0(6) . . ?
U2 C63 U1 113.8(5) . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
U2 C63 H63 124.2 . . ?
U1 C63 H63 122.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 U2 76.3(5) . . ?
C61 C62 U2 72.4(5) . . ?
C63 C62 U1 73.4(4) . . ?
C61 C62 U1 74.8(5) . . ?
U2 C62 U1 114.1(5) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
U2 C62 H62 122.6 . . ?
U1 C62 H62 123.3 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 U2 74.0(6) . . ?
C62 C61 U2 76.2(6) . . ?
C60 C61 U1 73.2(6) . . ?
C62 C61 U1 75.0(5) . . ?
U2 C61 U1 115.8(5) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
U2 C61 H61 121.0 . . ?
U1 C61 H61 123.2 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 U2 76.1(5) . . ?
C61 C60 U2 74.2(6) . . ?
C59 C60 U1 73.1(5) . . ?
C61 C60 U1 76.4(6) . . ?
U2 C60 U1 117.3(5) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
U2 C60 H60 120.9 . . ?
U1 C60 H60 121.8 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 U2 72.4(5) . . ?
C58 C59 U2 76.4(5) . . ?
C60 C59 U1 76.1(4) . . ?
C58 C59 U1 74.6(5) . . ?
U2 C59 U1 117.0(5) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
U2 C59 H59 122.5 . . ?
U1 C59 H59 120.4 . . ?
_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.455
_refine_diff_density_min         -3.499
_refine_diff_density_rms         0.192