# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 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 
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_po8082
_database_code_depnum_ccdc_archive 'CCDC 892962'
#TrackingRef 'concatenated.cif.cif'


_vrf_PLAT202_po8082              
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent ......... 6
RESPONSE: There was a benzene solvent molecule which was positionally
disordered. This was modelled as two rings using the PART command. The
second free variable refined to 0.54645. The rings were then restrained
using AFIX66 but the atoms were left isotropic since highly directional
ellipsoids were observed when the ANIS command was applied to this fragment.
;

_vrf_PLAT220_po8082              
;
PROBLEM:Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.8 Ratio
RESPONSE: Si1 is bound to three methyl groups (C30, C31, C32).
As expected, the thermal motion of these atoms is considerably higher
relative to Si1. Similarity restraints were used on the displacement
ellipsoids of these carbon atoms.
;

_vrf_PLAT242_po8082              
;
PROBLEM:Check Low Ueq as Compared to Neighbors for Si1
RESPONSE: Si1 is bound to three methyl groups (C30, C31, C32).
As expected, the thermal motion of these atoms is considerably higher
relative to Si1. Similarity restraints were used on the displacement
ellipsoids of these carbon atoms.
;

#End Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H64 N4 O2 Si4 U, C6 H6'
_chemical_formula_sum            'C38 H70 N4 O2 Si4 U'
_chemical_formula_weight         965.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.5064(2)
_cell_length_b                   12.1604(3)
_cell_length_c                   19.8038(4)
_cell_angle_alpha                74.8100(10)
_cell_angle_beta                 77.8680(10)
_cell_angle_gamma                86.5300(10)
_cell_volume                     2387.20(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10953
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    3.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  1.7
_exptl_absorpt_correction_T_max  27.5
_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  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35759
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10953
_reflns_number_gt                10364
_reflns_threshold_expression     >2\s(I)


_computing_data_collection       'SMART (Siemens, 1993)'
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'

_refine_special_details          
;
The largest residual peak is 2.34 e.A^3^ located 0.86 A from U1

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+5.5408P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10953
_refine_ls_number_parameters     430
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.005
_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
C1 C 0.4468(4) 0.0910(4) 0.2515(2) 0.0222(8) Uani 1 1 d . . .
C5 C 0.5734(4) -0.0409(4) 0.3203(2) 0.0316(10) Uani 1 1 d . . .
H5A H 0.5584 -0.1239 0.3389 0.038 Uiso 1 1 calc R . .
H5B H 0.6226 -0.0147 0.3506 0.038 Uiso 1 1 calc R . .
C6 C 0.6438(5) -0.0109(5) 0.2421(3) 0.0390(12) Uani 1 1 d . . .
H6A H 0.7323 0.0183 0.2366 0.047 Uiso 1 1 calc R . .
H6B H 0.6501 -0.0777 0.2218 0.047 Uiso 1 1 calc R . .
C7 C 0.5979(4) 0.1342(4) 0.1323(2) 0.0303(10) Uani 1 1 d . . .
H7A H 0.5438 0.1042 0.1059 0.036 Uiso 1 1 calc R . .
H7B H 0.6897 0.1146 0.1152 0.036 Uiso 1 1 calc R . .
C8 C 0.5838(4) 0.2630(4) 0.1149(2) 0.0302(10) Uani 1 1 d . . .
C9 C 0.6215(5) 0.3119(5) 0.0347(3) 0.0425(12) Uani 1 1 d . . .
H9A H 0.5697 0.2756 0.0108 0.064 Uiso 1 1 calc R . .
H9B H 0.7142 0.2975 0.0183 0.064 Uiso 1 1 calc R . .
H9C H 0.6048 0.3942 0.0231 0.064 Uiso 1 1 calc R . .
C10 C 0.6652(5) 0.3150(5) 0.1539(3) 0.0414(12) Uani 1 1 d . . .
H10A H 0.6562 0.3982 0.1404 0.062 Uiso 1 1 calc R . .
H10B H 0.7569 0.2940 0.1407 0.062 Uiso 1 1 calc R . .
H10C H 0.6349 0.2864 0.2056 0.062 Uiso 1 1 calc R . .
C21 C 0.3599(4) 0.0285(4) 0.3809(2) 0.0227(8) Uani 1 1 d . . .
C22 C 0.3769(4) 0.1145(4) 0.4135(2) 0.0269(9) Uani 1 1 d . . .
C23 C 0.2893(5) 0.1189(4) 0.4763(2) 0.0333(10) Uani 1 1 d . . .
H23 H 0.2974 0.1772 0.4989 0.040 Uiso 1 1 calc R . .
C24 C 0.1907(5) 0.0397(4) 0.5061(2) 0.0344(11) Uani 1 1 d . . .
H24 H 0.1316 0.0444 0.5488 0.041 Uiso 1 1 calc R . .
C25 C 0.1780(5) -0.0459(4) 0.4741(2) 0.0315(10) Uani 1 1 d . . .
H25 H 0.1102 -0.1000 0.4952 0.038 Uiso 1 1 calc R . .
C26 C 0.2630(4) -0.0546(4) 0.4112(2) 0.0257(9) Uani 1 1 d . . .
C27 C 0.2501(6) -0.0341(5) 0.0263(3) 0.0513(15) Uani 1 1 d . . .
H27A H 0.1995 0.0069 -0.0090 0.077 Uiso 1 1 calc R . .
H27B H 0.2361 -0.1162 0.0361 0.077 Uiso 1 1 calc R . .
H27C H 0.3428 -0.0174 0.0074 0.077 Uiso 1 1 calc R . .
C28 C 0.0242(5) -0.0332(5) 0.1482(3) 0.0494(14) Uani 1 1 d . . .
H28A H -0.0069 -0.0103 0.1928 0.074 Uiso 1 1 calc R . .
H28B H 0.0189 -0.1162 0.1577 0.074 Uiso 1 1 calc R . .
H28C H -0.0300 0.0030 0.1137 0.074 Uiso 1 1 calc R . .
C29 C 0.2960(6) -0.0729(5) 0.1744(3) 0.0441(12) Uani 1 1 d . . .
H29A H 0.3887 -0.0586 0.1539 0.066 Uiso 1 1 calc R . .
H29B H 0.2782 -0.1541 0.1831 0.066 Uiso 1 1 calc R . .
H29C H 0.2734 -0.0508 0.2197 0.066 Uiso 1 1 calc R . .
C30 C 0.0163(7) 0.2325(7) 0.0123(4) 0.073(2) Uani 1 1 d U . .
H30A H 0.0133 0.1569 0.0039 0.110 Uiso 1 1 calc R . .
H30B H -0.0009 0.2909 -0.0294 0.110 Uiso 1 1 calc R . .
H30C H -0.0499 0.2376 0.0544 0.110 Uiso 1 1 calc R . .
C31 C 0.1823(10) 0.3985(6) 0.0446(4) 0.086(3) Uani 1 1 d U . .
H31A H 0.1224 0.3994 0.0897 0.129 Uiso 1 1 calc R . .
H31B H 0.1547 0.4559 0.0054 0.129 Uiso 1 1 calc R . .
H31C H 0.2706 0.4157 0.0476 0.129 Uiso 1 1 calc R . .
C32 C 0.3007(8) 0.2613(8) -0.0580(3) 0.082(3) Uani 1 1 d U . .
H32A H 0.3886 0.2722 -0.0515 0.123 Uiso 1 1 calc R . .
H32B H 0.2784 0.3249 -0.0957 0.123 Uiso 1 1 calc R . .
H32C H 0.2977 0.1897 -0.0715 0.123 Uiso 1 1 calc R . .
C33 C 0.1927(6) 0.5636(4) 0.2953(3) 0.0432(12) Uani 1 1 d . . .
H33A H 0.1008 0.5673 0.3181 0.065 Uiso 1 1 calc R . .
H33B H 0.2306 0.6399 0.2813 0.065 Uiso 1 1 calc R . .
H33C H 0.2396 0.5122 0.3289 0.065 Uiso 1 1 calc R . .
C34 C 0.3785(5) 0.5337(4) 0.1648(3) 0.0432(12) Uani 1 1 d . . .
H34A H 0.4369 0.4905 0.1950 0.065 Uiso 1 1 calc R . .
H34B H 0.3979 0.6152 0.1531 0.065 Uiso 1 1 calc R . .
H34C H 0.3912 0.5087 0.1206 0.065 Uiso 1 1 calc R . .
C35 C 0.1039(6) 0.6066(5) 0.1564(3) 0.0520(15) Uani 1 1 d . . .
H35A H 0.1102 0.5840 0.1119 0.078 Uiso 1 1 calc R . .
H35B H 0.1351 0.6849 0.1455 0.078 Uiso 1 1 calc R . .
H35C H 0.0130 0.6024 0.1820 0.078 Uiso 1 1 calc R . .
C36 C 0.0250(6) 0.3143(5) 0.3893(3) 0.0479(14) Uani 1 1 d . . .
H36A H 0.0996 0.2677 0.4026 0.072 Uiso 1 1 calc R . .
H36B H -0.0555 0.2803 0.4208 0.072 Uiso 1 1 calc R . .
H36C H 0.0339 0.3915 0.3941 0.072 Uiso 1 1 calc R . .
C37 C -0.1306(5) 0.4023(5) 0.2732(4) 0.0512(15) Uani 1 1 d . . .
H37A H -0.1279 0.4787 0.2805 0.077 Uiso 1 1 calc R . .
H37B H -0.2080 0.3624 0.3045 0.077 Uiso 1 1 calc R . .
H37C H -0.1342 0.4087 0.2233 0.077 Uiso 1 1 calc R . .
C38 C 0.0020(4) 0.1682(4) 0.2914(2) 0.0275(9) Uani 1 1 d . . .
C39 C -0.1086(5) 0.1101(5) 0.3093(3) 0.0389(11) Uani 1 1 d . . .
H39A H -0.1073 0.0326 0.3078 0.047 Uiso 1 1 calc R . .
H39B H -0.1888 0.1461 0.3237 0.047 Uiso 1 1 calc R . .
C220 C 0.4848(5) 0.2021(4) 0.3825(2) 0.0304(10) Uani 1 1 d . . .
H220 H 0.5459 0.1772 0.3432 0.036 Uiso 1 1 calc R . .
C221 C 0.4300(6) 0.3184(5) 0.3505(3) 0.0468(13) Uani 1 1 d . . .
H22A H 0.3836 0.3125 0.3135 0.070 Uiso 1 1 calc R . .
H22B H 0.5014 0.3729 0.3292 0.070 Uiso 1 1 calc R . .
H22C H 0.3697 0.3448 0.3881 0.070 Uiso 1 1 calc R . .
C222 C 0.5618(5) 0.2093(5) 0.4383(3) 0.0469(13) Uani 1 1 d . . .
H22D H 0.5044 0.2353 0.4770 0.070 Uiso 1 1 calc R . .
H22E H 0.6335 0.2633 0.4161 0.070 Uiso 1 1 calc R . .
H22F H 0.5972 0.1339 0.4577 0.070 Uiso 1 1 calc R . .
C260 C 0.2498(4) -0.1524(4) 0.3796(2) 0.0276(9) Uani 1 1 d . . .
H260 H 0.3101 -0.1379 0.3319 0.033 Uiso 1 1 calc R . .
C261 C 0.1122(5) -0.1606(5) 0.3676(3) 0.0416(12) Uani 1 1 d . . .
H26A H 0.0520 -0.1833 0.4139 0.062 Uiso 1 1 calc R . .
H26B H 0.1106 -0.2175 0.3407 0.062 Uiso 1 1 calc R . .
H26C H 0.0855 -0.0863 0.3406 0.062 Uiso 1 1 calc R . .
C262 C 0.2902(5) -0.2652(4) 0.4255(3) 0.0390(11) Uani 1 1 d . . .
H26D H 0.3815 -0.2611 0.4288 0.059 Uiso 1 1 calc R . .
H26E H 0.2799 -0.3269 0.4037 0.059 Uiso 1 1 calc R . .
H26F H 0.2352 -0.2800 0.4734 0.059 Uiso 1 1 calc R . .
N1 N 0.5600(3) 0.0780(3) 0.20818(19) 0.0268(8) Uani 1 1 d . . .
N2 N 0.4494(3) 0.0228(3) 0.31610(19) 0.0236(7) Uani 1 1 d . . .
N3 N 0.2168(4) 0.1557(3) 0.10061(19) 0.0287(8) Uani 1 1 d . . .
N4 N 0.1612(3) 0.3669(3) 0.23432(19) 0.0248(7) Uani 1 1 d . . .
O1 O 0.4494(3) 0.2883(3) 0.13752(16) 0.0267(6) Uani 1 1 d . . .
O2 O 0.1190(3) 0.1177(3) 0.27048(17) 0.0298(7) Uani 1 1 d . . .
Si1 Si 0.18090(16) 0.25566(14) 0.02786(7) 0.0409(3) Uani 1 1 d U . .
Si2 Si 0.19653(13) 0.01251(12) 0.11084(7) 0.0309(3) Uani 1 1 d . . .
Si3 Si 0.20612(13) 0.50846(11) 0.21365(7) 0.0312(3) Uani 1 1 d . . .
Si4 Si 0.01897(12) 0.32072(11) 0.29469(7) 0.0277(3) Uani 1 1 d . . .
U1 U 0.268623(14) 0.218558(13) 0.191678(8) 0.02072(6) Uani 1 1 d . . .
C1S C 0.6049(9) 0.5782(9) 0.3851(6) 0.068(4) Uiso 0.546(14) 1 d PG A 1
H1S H 0.5259 0.5367 0.3989 0.082 Uiso 0.546(14) 1 calc PR A 1
C2S C 0.6832(12) 0.5725(10) 0.4345(5) 0.105(6) Uiso 0.546(14) 1 d PG A 1
H2S H 0.6577 0.5271 0.4820 0.126 Uiso 0.546(14) 1 calc PR A 1
C3S C 0.7989(11) 0.6333(11) 0.4143(6) 0.120(7) Uiso 0.546(14) 1 d PG A 1
H3S H 0.8524 0.6294 0.4480 0.144 Uiso 0.546(14) 1 calc PR A 1
C4S C 0.8362(8) 0.6997(10) 0.3448(6) 0.076(4) Uiso 0.546(14) 1 d PG A 1
H4S H 0.9153 0.7413 0.3310 0.091 Uiso 0.546(14) 1 calc PR A 1
C5S C 0.7580(8) 0.7054(8) 0.2954(5) 0.058(3) Uiso 0.546(14) 1 d PG A 1
H5S H 0.7835 0.7509 0.2479 0.070 Uiso 0.546(14) 1 calc PR A 1
C6S C 0.6423(8) 0.6447(8) 0.3156(5) 0.055(3) Uiso 0.546(14) 1 d PG A 1
H6S H 0.5888 0.6486 0.2819 0.066 Uiso 0.546(14) 1 calc PR A 1
C1T C 0.6405(11) 0.5858(10) 0.3956(5) 0.059(5) Uiso 0.454(14) 1 d PG A 2
H1T H 0.5989 0.5417 0.4412 0.071 Uiso 0.454(14) 1 calc PR A 2
C2T C 0.5801(8) 0.6027(9) 0.3375(6) 0.066(5) Uiso 0.454(14) 1 d PG A 2
H2T H 0.4973 0.5701 0.3435 0.079 Uiso 0.454(14) 1 calc PR A 2
C3T C 0.6409(9) 0.6672(9) 0.2708(5) 0.055(4) Uiso 0.454(14) 1 d PG A 2
H3T H 0.5997 0.6787 0.2312 0.066 Uiso 0.454(14) 1 calc PR A 2
C4T C 0.7622(9) 0.7148(8) 0.2621(5) 0.050(3) Uiso 0.454(14) 1 d PG A 2
H4T H 0.8037 0.7589 0.2165 0.060 Uiso 0.454(14) 1 calc PR A 2
C5T C 0.8225(8) 0.6980(10) 0.3201(6) 0.060(4) Uiso 0.454(14) 1 d PG A 2
H5T H 0.9054 0.7305 0.3142 0.071 Uiso 0.454(14) 1 calc PR A 2
C6T C 0.7617(11) 0.6335(11) 0.3869(5) 0.090(6) Uiso 0.454(14) 1 d PG A 2
H6T H 0.8030 0.6219 0.4265 0.108 Uiso 0.454(14) 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0208(19) 0.027(2) 0.0199(19) -0.0074(16) -0.0029(15) -0.0030(16)
C5 0.023(2) 0.037(3) 0.030(2) -0.005(2) -0.0033(18) 0.0079(18)
C6 0.030(2) 0.048(3) 0.035(3) -0.009(2) -0.004(2) 0.015(2)
C7 0.026(2) 0.040(3) 0.025(2) -0.013(2) 0.0010(17) -0.0002(19)
C8 0.023(2) 0.039(3) 0.026(2) -0.0079(19) 0.0023(17) -0.0088(18)
C9 0.035(3) 0.052(3) 0.031(3) -0.004(2) 0.006(2) -0.009(2)
C10 0.030(2) 0.054(3) 0.043(3) -0.018(3) -0.003(2) -0.013(2)
C21 0.0226(19) 0.025(2) 0.0170(18) -0.0018(16) -0.0032(15) 0.0047(16)
C22 0.029(2) 0.025(2) 0.026(2) -0.0040(17) -0.0077(17) 0.0039(17)
C23 0.041(3) 0.034(3) 0.026(2) -0.010(2) -0.0074(19) 0.009(2)
C24 0.035(2) 0.039(3) 0.022(2) -0.0041(19) 0.0034(18) 0.009(2)
C25 0.030(2) 0.032(2) 0.027(2) -0.0019(19) -0.0011(18) 0.0024(19)
C26 0.026(2) 0.025(2) 0.025(2) -0.0028(17) -0.0081(17) 0.0046(17)
C27 0.068(4) 0.054(4) 0.039(3) -0.026(3) -0.005(3) -0.005(3)
C28 0.042(3) 0.048(3) 0.059(4) -0.019(3) -0.003(3) -0.013(3)
C29 0.053(3) 0.036(3) 0.048(3) -0.014(2) -0.014(3) -0.001(2)
C30 0.065(4) 0.083(5) 0.073(5) 0.000(4) -0.044(4) 0.002(4)
C31 0.164(9) 0.037(3) 0.066(5) 0.007(3) -0.067(5) -0.008(4)
C32 0.094(6) 0.112(7) 0.028(3) 0.002(4) -0.001(3) -0.030(5)
C33 0.059(3) 0.027(2) 0.045(3) -0.015(2) -0.004(3) -0.002(2)
C34 0.048(3) 0.031(3) 0.043(3) -0.007(2) 0.006(2) -0.009(2)
C35 0.068(4) 0.032(3) 0.050(3) 0.002(2) -0.017(3) 0.010(3)
C36 0.063(4) 0.046(3) 0.031(3) -0.013(2) 0.005(2) -0.011(3)
C37 0.028(3) 0.043(3) 0.078(4) -0.015(3) -0.003(3) 0.009(2)
C38 0.026(2) 0.028(2) 0.025(2) -0.0047(18) -0.0028(17) 0.0022(17)
C39 0.025(2) 0.039(3) 0.052(3) -0.016(2) -0.001(2) 0.000(2)
C220 0.032(2) 0.033(2) 0.027(2) -0.0094(19) -0.0060(18) -0.0005(19)
C221 0.052(3) 0.034(3) 0.053(3) -0.001(2) -0.016(3) -0.008(2)
C222 0.039(3) 0.060(4) 0.046(3) -0.012(3) -0.019(2) -0.004(3)
C260 0.027(2) 0.026(2) 0.028(2) -0.0064(18) -0.0026(17) 0.0002(17)
C261 0.036(3) 0.034(3) 0.057(3) -0.014(2) -0.011(2) -0.002(2)
C262 0.049(3) 0.031(3) 0.038(3) -0.010(2) -0.011(2) 0.008(2)
N1 0.0215(17) 0.034(2) 0.0241(18) -0.0081(16) -0.0028(14) 0.0041(15)
N2 0.0218(17) 0.0251(18) 0.0236(17) -0.0065(14) -0.0047(14) 0.0042(14)
N3 0.0281(19) 0.037(2) 0.0226(18) -0.0092(16) -0.0053(15) -0.0039(16)
N4 0.0242(17) 0.0238(18) 0.0229(17) -0.0031(14) -0.0007(14) -0.0004(14)
O1 0.0218(14) 0.0307(16) 0.0238(15) -0.0032(13) 0.0002(12) -0.0029(12)
O2 0.0225(15) 0.0278(16) 0.0362(17) -0.0084(14) 0.0007(13) -0.0001(12)
Si1 0.0526(9) 0.0450(8) 0.0258(7) -0.0014(6) -0.0165(6) -0.0103(7)
Si2 0.0324(6) 0.0349(7) 0.0287(6) -0.0141(5) -0.0049(5) -0.0038(5)
Si3 0.0385(7) 0.0208(6) 0.0302(6) -0.0019(5) -0.0035(5) 0.0005(5)
Si4 0.0256(6) 0.0263(6) 0.0281(6) -0.0064(5) -0.0001(5) 0.0022(5)
U1 0.01903(8) 0.02431(9) 0.01820(8) -0.00490(6) -0.00286(5) -0.00074(5)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.335(5) . ?
C1 N1 1.339(5) . ?
C1 U1 2.633(4) . ?
C5 N2 1.481(5) . ?
C5 C6 1.527(7) . ?
C6 N1 1.465(6) . ?
C7 N1 1.458(6) . ?
C7 C8 1.518(7) . ?
C8 O1 1.429(5) . ?
C8 C9 1.519(6) . ?
C8 C10 1.525(6) . ?
C21 C22 1.404(6) . ?
C21 C26 1.402(6) . ?
C21 N2 1.438(5) . ?
C22 C23 1.393(6) . ?
C22 C220 1.519(6) . ?
C23 C24 1.384(7) . ?
C24 C25 1.380(7) . ?
C25 C26 1.397(6) . ?
C26 C260 1.507(6) . ?
C27 Si2 1.872(5) . ?
C28 Si2 1.865(6) . ?
C29 Si2 1.869(6) . ?
C30 Si1 1.869(7) . ?
C31 Si1 1.853(7) . ?
C32 Si1 1.878(7) . ?
C33 Si3 1.883(5) . ?
C34 Si3 1.867(5) . ?
C35 Si3 1.873(6) . ?
C36 Si4 1.869(6) . ?
C37 Si4 1.873(5) . ?
C38 C39 1.330(6) . ?
C38 O2 1.374(5) . ?
C38 Si4 1.894(5) . ?
C38 U1 3.062(4) . ?
C220 C222 1.523(7) . ?
C220 C221 1.523(7) . ?
C260 C262 1.526(7) . ?
C260 C261 1.526(6) . ?
N3 Si1 1.717(4) . ?
N3 Si2 1.721(4) . ?
N3 U1 2.306(4) . ?
N4 Si4 1.725(4) . ?
N4 Si3 1.733(4) . ?
N4 U1 2.322(4) . ?
O1 U1 2.083(3) . ?
O2 U1 2.147(3) . ?
Si1 U1 3.4666(13) . ?
Si4 U1 3.3570(12) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C2T C3T 1.3900 . ?
C3T C4T 1.3900 . ?
C4T C5T 1.3900 . ?
C5T C6T 1.3900 . ?

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
N2 C1 N1 107.8(4) . . ?
N2 C1 U1 135.1(3) . . ?
N1 C1 U1 116.7(3) . . ?
N2 C5 C6 101.7(4) . . ?
N1 C6 C5 102.7(4) . . ?
N1 C7 C8 114.0(4) . . ?
O1 C8 C7 107.3(3) . . ?
O1 C8 C9 108.3(4) . . ?
C7 C8 C9 109.4(4) . . ?
O1 C8 C10 109.3(4) . . ?
C7 C8 C10 111.5(4) . . ?
C9 C8 C10 111.0(4) . . ?
C22 C21 C26 122.2(4) . . ?
C22 C21 N2 118.4(4) . . ?
C26 C21 N2 119.3(4) . . ?
C23 C22 C21 117.6(4) . . ?
C23 C22 C220 119.9(4) . . ?
C21 C22 C220 122.5(4) . . ?
C24 C23 C22 121.2(4) . . ?
C23 C24 C25 120.1(4) . . ?
C24 C25 C26 121.3(4) . . ?
C25 C26 C21 117.5(4) . . ?
C25 C26 C260 119.7(4) . . ?
C21 C26 C260 122.8(4) . . ?
C39 C38 O2 120.9(4) . . ?
C39 C38 Si4 125.8(4) . . ?
O2 C38 Si4 113.2(3) . . ?
C39 C38 U1 147.6(4) . . ?
Si4 C38 U1 81.62(15) . . ?
C22 C220 C222 111.4(4) . . ?
C22 C220 C221 110.8(4) . . ?
C222 C220 C221 110.8(4) . . ?
C26 C260 C262 111.5(4) . . ?
C26 C260 C261 112.0(4) . . ?
C262 C260 C261 110.4(4) . . ?
C1 N1 C7 126.4(4) . . ?
C1 N1 C6 113.4(4) . . ?
C7 N1 C6 119.8(4) . . ?
C1 N2 C21 125.1(3) . . ?
C1 N2 C5 113.5(3) . . ?
C21 N2 C5 119.5(3) . . ?
Si1 N3 Si2 121.3(2) . . ?
Si1 N3 U1 118.3(2) . . ?
Si2 N3 U1 120.06(19) . . ?
Si4 N4 Si3 119.8(2) . . ?
Si4 N4 U1 111.24(18) . . ?
Si3 N4 U1 128.95(19) . . ?
C8 O1 U1 144.7(3) . . ?
C38 O2 U1 119.2(3) . . ?
N3 Si1 C31 108.5(3) . . ?
N3 Si1 C30 111.7(3) . . ?
C31 Si1 C30 108.2(4) . . ?
N3 Si1 C32 114.4(3) . . ?
C31 Si1 C32 106.3(4) . . ?
C30 Si1 C32 107.4(4) . . ?
C31 Si1 U1 72.7(2) . . ?
C30 Si1 U1 126.7(3) . . ?
C32 Si1 U1 123.8(3) . . ?
N3 Si2 C28 112.4(2) . . ?
N3 Si2 C29 110.1(2) . . ?
C28 Si2 C29 106.8(3) . . ?
N3 Si2 C27 114.0(2) . . ?
C28 Si2 C27 107.4(3) . . ?
C29 Si2 C27 105.8(3) . . ?
N4 Si3 C34 112.8(2) . . ?
N4 Si3 C35 113.1(2) . . ?
C34 Si3 C35 106.2(3) . . ?
N4 Si3 C33 112.7(2) . . ?
C34 Si3 C33 105.5(3) . . ?
C35 Si3 C33 105.8(3) . . ?
N4 Si4 C36 114.2(2) . . ?
N4 Si4 C37 114.8(2) . . ?
C36 Si4 C37 108.2(3) . . ?
N4 Si4 C38 104.33(19) . . ?
C36 Si4 C38 106.0(2) . . ?
C37 Si4 C38 108.7(2) . . ?
C36 Si4 U1 120.0(2) . . ?
C37 Si4 U1 131.5(2) . . ?
C38 Si4 U1 64.46(13) . . ?
O1 U1 O2 161.95(12) . . ?
O1 U1 N3 97.74(12) . . ?
O2 U1 N3 92.59(13) . . ?
O1 U1 N4 103.14(12) . . ?
O2 U1 N4 82.98(12) . . ?
N3 U1 N4 123.86(13) . . ?
O1 U1 C1 72.60(12) . . ?
O2 U1 C1 89.77(12) . . ?
N3 U1 C1 112.83(13) . . ?
N4 U1 C1 123.04(12) . . ?
O1 U1 C38 164.41(12) . . ?
O2 U1 C38 23.07(12) . . ?
N3 U1 C38 95.59(13) . . ?
N4 U1 C38 62.41(12) . . ?
C1 U1 C38 109.39(12) . . ?
O1 U1 Si4 131.13(9) . . ?
O2 U1 Si4 54.57(8) . . ?
N3 U1 Si4 115.68(10) . . ?
N4 U1 Si4 28.62(9) . . ?
C1 U1 Si4 119.33(9) . . ?
C38 U1 Si4 33.93(9) . . ?
O1 U1 Si1 88.57(9) . . ?
O2 U1 Si1 106.75(9) . . ?
N3 U1 Si1 25.87(10) . . ?
N4 U1 Si1 103.24(9) . . ?
C1 U1 Si1 132.60(9) . . ?
C38 U1 Si1 100.10(9) . . ?
Si4 U1 Si1 105.98(4) . . ?
C2S C1S C6S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C2T C1T C6T 120.0 . . ?
C1T C2T C3T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C5T C4T C3T 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C5T C6T C1T 120.0 . . ?

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
N2 C5 C6 N1 8.8(5) . . . . ?
N1 C7 C8 O1 -60.9(5) . . . . ?
N1 C7 C8 C9 -178.2(4) . . . . ?
N1 C7 C8 C10 58.7(5) . . . . ?
C26 C21 C22 C23 -3.2(6) . . . . ?
N2 C21 C22 C23 -180.0(4) . . . . ?
C26 C21 C22 C220 177.6(4) . . . . ?
N2 C21 C22 C220 0.8(6) . . . . ?
C21 C22 C23 C24 1.3(7) . . . . ?
C220 C22 C23 C24 -179.4(4) . . . . ?
C22 C23 C24 C25 0.4(7) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C24 C25 C26 C21 -1.5(6) . . . . ?
C24 C25 C26 C260 177.3(4) . . . . ?
C22 C21 C26 C25 3.2(6) . . . . ?
N2 C21 C26 C25 -180.0(4) . . . . ?
C22 C21 C26 C260 -175.4(4) . . . . ?
N2 C21 C26 C260 1.3(6) . . . . ?
C23 C22 C220 C222 51.9(6) . . . . ?
C21 C22 C220 C222 -128.9(5) . . . . ?
C23 C22 C220 C221 -71.9(5) . . . . ?
C21 C22 C220 C221 107.3(5) . . . . ?
C25 C26 C260 C262 -70.0(5) . . . . ?
C21 C26 C260 C262 108.7(5) . . . . ?
C25 C26 C260 C261 54.3(6) . . . . ?
C21 C26 C260 C261 -127.1(5) . . . . ?
N2 C1 N1 C7 178.4(4) . . . . ?
U1 C1 N1 C7 4.9(6) . . . . ?
N2 C1 N1 C6 4.9(5) . . . . ?
U1 C1 N1 C6 -168.6(3) . . . . ?
C8 C7 N1 C1 52.9(6) . . . . ?
C8 C7 N1 C6 -133.9(4) . . . . ?
C5 C6 N1 C1 -9.0(6) . . . . ?
C5 C6 N1 C7 177.0(4) . . . . ?
N1 C1 N2 C21 166.2(4) . . . . ?
U1 C1 N2 C21 -22.0(6) . . . . ?
N1 C1 N2 C5 1.7(5) . . . . ?
U1 C1 N2 C5 173.6(3) . . . . ?
C22 C21 N2 C1 -77.4(5) . . . . ?
C26 C21 N2 C1 105.7(5) . . . . ?
C22 C21 N2 C5 86.1(5) . . . . ?
C26 C21 N2 C5 -90.8(5) . . . . ?
C6 C5 N2 C1 -7.0(5) . . . . ?
C6 C5 N2 C21 -172.4(4) . . . . ?
C7 C8 O1 U1 7.0(6) . . . . ?
C9 C8 O1 U1 125.0(4) . . . . ?
C10 C8 O1 U1 -114.0(5) . . . . ?
C39 C38 O2 U1 146.5(4) . . . . ?
Si4 C38 O2 U1 -35.7(4) . . . . ?
Si2 N3 Si1 C31 168.5(4) . . . . ?
U1 N3 Si1 C31 -3.9(4) . . . . ?
Si2 N3 Si1 C30 49.3(4) . . . . ?
U1 N3 Si1 C30 -123.2(3) . . . . ?
Si2 N3 Si1 C32 -73.0(4) . . . . ?
U1 N3 Si1 C32 114.6(3) . . . . ?
Si2 N3 Si1 U1 172.5(4) . . . . ?
Si1 N3 Si2 C28 -81.1(3) . . . . ?
U1 N3 Si2 C28 91.2(3) . . . . ?
Si1 N3 Si2 C29 160.0(3) . . . . ?
U1 N3 Si2 C29 -27.7(3) . . . . ?
Si1 N3 Si2 C27 41.3(4) . . . . ?
U1 N3 Si2 C27 -146.3(3) . . . . ?
Si4 N4 Si3 C34 166.6(3) . . . . ?
U1 N4 Si3 C34 -13.0(3) . . . . ?
Si4 N4 Si3 C35 -72.7(3) . . . . ?
U1 N4 Si3 C35 107.6(3) . . . . ?
Si4 N4 Si3 C33 47.2(3) . . . . ?
U1 N4 Si3 C33 -132.4(3) . . . . ?
Si3 N4 Si4 C36 -71.2(3) . . . . ?
U1 N4 Si4 C36 108.5(3) . . . . ?
Si3 N4 Si4 C37 54.6(3) . . . . ?
U1 N4 Si4 C37 -125.7(3) . . . . ?
Si3 N4 Si4 C38 173.6(2) . . . . ?
U1 N4 Si4 C38 -6.7(2) . . . . ?
Si3 N4 Si4 U1 -179.7(4) . . . . ?
C39 C38 Si4 N4 -156.4(4) . . . . ?
O2 C38 Si4 N4 26.0(4) . . . . ?
U1 C38 Si4 N4 4.80(16) . . . . ?
C39 C38 Si4 C36 82.7(5) . . . . ?
O2 C38 Si4 C36 -94.9(4) . . . . ?
U1 C38 Si4 C36 -116.1(2) . . . . ?
C39 C38 Si4 C37 -33.4(5) . . . . ?
O2 C38 Si4 C37 149.0(3) . . . . ?
U1 C38 Si4 C37 127.8(2) . . . . ?
C39 C38 Si4 U1 -161.2(5) . . . . ?
O2 C38 Si4 U1 21.2(2) . . . . ?
C8 O1 U1 O2 44.4(7) . . . . ?
C8 O1 U1 N3 -79.9(5) . . . . ?
C8 O1 U1 N4 152.5(5) . . . . ?
C8 O1 U1 C1 31.6(5) . . . . ?
C8 O1 U1 C38 131.5(5) . . . . ?
C8 O1 U1 Si4 145.7(4) . . . . ?
C8 O1 U1 Si1 -104.2(5) . . . . ?
C38 O2 U1 O1 136.8(4) . . . . ?
C38 O2 U1 N3 -98.2(3) . . . . ?
C38 O2 U1 N4 25.6(3) . . . . ?
C38 O2 U1 C1 149.0(3) . . . . ?
C38 O2 U1 Si4 21.8(3) . . . . ?
C38 O2 U1 Si1 -76.2(3) . . . . ?
Si1 N3 U1 O1 -70.3(2) . . . . ?
Si2 N3 U1 O1 117.2(2) . . . . ?
Si1 N3 U1 O2 124.6(2) . . . . ?
Si2 N3 U1 O2 -48.0(2) . . . . ?
Si1 N3 U1 N4 41.3(3) . . . . ?
Si2 N3 U1 N4 -131.3(2) . . . . ?
Si1 N3 U1 C1 -144.6(2) . . . . ?
Si2 N3 U1 C1 42.9(3) . . . . ?
Si1 N3 U1 C38 101.6(2) . . . . ?
Si2 N3 U1 C38 -70.9(2) . . . . ?
Si1 N3 U1 Si4 73.1(2) . . . . ?
Si2 N3 U1 Si4 -99.5(2) . . . . ?
Si2 N3 U1 Si1 -172.6(4) . . . . ?
Si4 N4 U1 O1 -169.21(17) . . . . ?
Si3 N4 U1 O1 10.5(3) . . . . ?
Si4 N4 U1 O2 -6.47(18) . . . . ?
Si3 N4 U1 O2 173.2(3) . . . . ?
Si4 N4 U1 N3 81.9(2) . . . . ?
Si3 N4 U1 N3 -98.4(3) . . . . ?
Si4 N4 U1 C1 -91.6(2) . . . . ?
Si3 N4 U1 C1 88.1(3) . . . . ?
Si4 N4 U1 C38 4.54(16) . . . . ?
Si3 N4 U1 C38 -175.8(3) . . . . ?
Si3 N4 U1 Si4 179.7(4) . . . . ?
Si4 N4 U1 Si1 99.15(17) . . . . ?
Si3 N4 U1 Si1 -81.2(2) . . . . ?
N2 C1 U1 O1 154.1(4) . . . . ?
N1 C1 U1 O1 -34.7(3) . . . . ?
N2 C1 U1 O2 -22.0(4) . . . . ?
N1 C1 U1 O2 149.3(3) . . . . ?
N2 C1 U1 N3 -114.7(4) . . . . ?
N1 C1 U1 N3 56.5(3) . . . . ?
N2 C1 U1 N4 59.5(4) . . . . ?
N1 C1 U1 N4 -129.3(3) . . . . ?
N2 C1 U1 C38 -9.6(4) . . . . ?
N1 C1 U1 C38 161.6(3) . . . . ?
N2 C1 U1 Si4 26.1(4) . . . . ?
N1 C1 U1 Si4 -162.6(3) . . . . ?
N2 C1 U1 Si1 -134.8(4) . . . . ?
N1 C1 U1 Si1 36.5(4) . . . . ?
C39 C38 U1 O1 170.1(6) . . . . ?
O2 C38 U1 O1 -127.8(5) . . . . ?
Si4 C38 U1 O1 19.3(5) . . . . ?
C39 C38 U1 O2 -62.1(7) . . . . ?
Si4 C38 U1 O2 147.2(4) . . . . ?
C39 C38 U1 N3 21.4(7) . . . . ?
O2 C38 U1 N3 83.5(3) . . . . ?
Si4 C38 U1 N3 -129.39(16) . . . . ?
C39 C38 U1 N4 146.9(7) . . . . ?
O2 C38 U1 N4 -151.1(3) . . . . ?
Si4 C38 U1 N4 -3.90(13) . . . . ?
C39 C38 U1 C1 -95.2(7) . . . . ?
O2 C38 U1 C1 -33.1(3) . . . . ?
Si4 C38 U1 C1 114.02(15) . . . . ?
C39 C38 U1 Si4 150.8(7) . . . . ?
O2 C38 U1 Si4 -147.2(4) . . . . ?
C39 C38 U1 Si1 47.1(7) . . . . ?
O2 C38 U1 Si1 109.2(3) . . . . ?
Si4 C38 U1 Si1 -103.66(13) . . . . ?
N4 Si4 U1 O1 14.0(2) . . . . ?
C36 Si4 U1 O1 -78.8(2) . . . . ?
C37 Si4 U1 O1 93.7(3) . . . . ?
C38 Si4 U1 O1 -173.23(18) . . . . ?
N4 Si4 U1 O2 172.1(2) . . . . ?
C36 Si4 U1 O2 79.3(2) . . . . ?
C37 Si4 U1 O2 -108.1(3) . . . . ?
C38 Si4 U1 O2 -15.12(18) . . . . ?
N4 Si4 U1 N3 -114.2(2) . . . . ?
C36 Si4 U1 N3 153.0(2) . . . . ?
C37 Si4 U1 N3 -34.4(3) . . . . ?
C38 Si4 U1 N3 58.60(19) . . . . ?
C36 Si4 U1 N4 -92.8(3) . . . . ?
C37 Si4 U1 N4 79.7(3) . . . . ?
C38 Si4 U1 N4 172.8(2) . . . . ?
N4 Si4 U1 C1 106.0(2) . . . . ?
C36 Si4 U1 C1 13.2(2) . . . . ?
C37 Si4 U1 C1 -174.2(3) . . . . ?
C38 Si4 U1 C1 -81.21(18) . . . . ?
N4 Si4 U1 C38 -172.8(2) . . . . ?
C36 Si4 U1 C38 94.4(3) . . . . ?
C37 Si4 U1 C38 -93.0(3) . . . . ?
N4 Si4 U1 Si1 -88.44(19) . . . . ?
C36 Si4 U1 Si1 178.7(2) . . . . ?
C37 Si4 U1 Si1 -8.7(3) . . . . ?
C38 Si4 U1 Si1 84.33(15) . . . . ?
N3 Si1 U1 O1 111.1(2) . . . . ?
C31 Si1 U1 O1 -72.8(4) . . . . ?
C30 Si1 U1 O1 -173.0(3) . . . . ?
C32 Si1 U1 O1 25.5(4) . . . . ?
N3 Si1 U1 O2 -59.2(2) . . . . ?
C31 Si1 U1 O2 116.9(4) . . . . ?
C30 Si1 U1 O2 16.7(3) . . . . ?
C32 Si1 U1 O2 -144.8(4) . . . . ?
C31 Si1 U1 N3 176.1(4) . . . . ?
C30 Si1 U1 N3 75.9(4) . . . . ?
C32 Si1 U1 N3 -85.6(4) . . . . ?
N3 Si1 U1 N4 -145.7(2) . . . . ?
C31 Si1 U1 N4 30.3(4) . . . . ?
C30 Si1 U1 N4 -69.8(3) . . . . ?
C32 Si1 U1 N4 128.7(4) . . . . ?
N3 Si1 U1 C1 46.5(3) . . . . ?
C31 Si1 U1 C1 -137.4(4) . . . . ?
C30 Si1 U1 C1 122.5(4) . . . . ?
C32 Si1 U1 C1 -39.0(4) . . . . ?
N3 Si1 U1 C38 -81.9(2) . . . . ?
C31 Si1 U1 C38 94.2(4) . . . . ?
C30 Si1 U1 C38 -6.0(3) . . . . ?
C32 Si1 U1 C38 -167.5(4) . . . . ?
N3 Si1 U1 Si4 -116.3(2) . . . . ?
C31 Si1 U1 Si4 59.8(3) . . . . ?
C30 Si1 U1 Si4 -40.3(3) . . . . ?
C32 Si1 U1 Si4 158.2(4) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C6T C1T C2T C3T 0.0 . . . . ?
C1T C2T C3T C4T 0.0 . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T C6T 0.0 . . . . ?
C4T C5T C6T C1T 0.0 . . . . ?
C2T C1T C6T C5T 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.342
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.128


data_po9045
_database_code_depnum_ccdc_archive 'CCDC 892963'
#TrackingRef 'concatenated.cif.cif'



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H75 N5 O Si4 U, 0.5(C6 H6)'
_chemical_formula_sum            'C47 H78 N5 O Si4 U'
_chemical_formula_weight         1079.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   13.3289(4)
_cell_length_b                   21.2931(7)
_cell_length_c                   18.7423(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5860(19)
_cell_angle_gamma                90.00
_cell_volume                     5272.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10820
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      26.4

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2204
_exptl_absorpt_coefficient_mu    3.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs


_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67958
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         26.44
_reflns_number_total             10820
_reflns_number_gt                9337
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'SMART (Siemens, 1993)'
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_structure_solution    
;
'SUPERFLIP (Palatinus, L. & Chapuis, G., 2007)'
J. Appl. Cryst. 40, 786-790
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'

_refine_special_details          
;
The largest residual peak is 2.88 e.A^3^ probably located close to U1.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+13.5573P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10820
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 0.790822(12) 0.695959(8) 0.028273(8) 0.01516(6) Uani 1 1 d . . .
Si4 Si 0.55856(10) 0.77479(7) 0.01113(7) 0.0205(3) Uani 1 1 d . . .
Si1 Si 0.86871(10) 0.68149(6) 0.21156(7) 0.0209(3) Uani 1 1 d . . .
Si2 Si 0.96973(10) 0.59225(6) 0.12100(7) 0.0208(3) Uani 1 1 d . . .
Si3 Si 0.54824(10) 0.64297(7) 0.06223(8) 0.0241(3) Uani 1 1 d . . .
N5 N 0.8629(3) 0.78805(18) 0.0591(2) 0.0183(8) Uani 1 1 d . . .
O1 O 0.7754(2) 0.61209(15) -0.03279(17) 0.0213(7) Uani 1 1 d . . .
N3 N 0.8852(3) 0.65240(18) 0.1274(2) 0.0186(8) Uani 1 1 d . . .
N4 N 0.6182(3) 0.70424(18) 0.0335(2) 0.0196(8) Uani 1 1 d . . .
N1 N 0.7407(3) 0.69686(19) -0.1572(2) 0.0219(9) Uani 1 1 d . . .
C31 C 1.0166(4) 0.5937(3) 0.0316(3) 0.0298(12) Uani 1 1 d . . .
H31A H 0.9592 0.5896 -0.0066 0.045 Uiso 1 1 calc R . .
H31B H 1.0636 0.5587 0.0285 0.045 Uiso 1 1 calc R . .
H31C H 1.0516 0.6335 0.0259 0.045 Uiso 1 1 calc R . .
C35 C 0.4728(4) 0.6666(3) 0.1354(3) 0.0386(14) Uani 1 1 d . . .
H35A H 0.5186 0.6818 0.1770 0.058 Uiso 1 1 calc R . .
H35B H 0.4349 0.6303 0.1497 0.058 Uiso 1 1 calc R . .
H35C H 0.4255 0.7001 0.1178 0.058 Uiso 1 1 calc R . .
C34 C 0.4520(4) 0.6097(3) -0.0103(3) 0.0384(14) Uani 1 1 d . . .
H34A H 0.3868 0.6307 -0.0091 0.058 Uiso 1 1 calc R . .
H34B H 0.4444 0.5645 -0.0023 0.058 Uiso 1 1 calc R . .
H34C H 0.4746 0.6165 -0.0574 0.058 Uiso 1 1 calc R . .
N2 N 0.8632(3) 0.7636(2) -0.1482(2) 0.0213(9) Uani 1 1 d . . .
C33 C 0.6334(4) 0.5773(2) 0.0998(3) 0.0303(12) Uani 1 1 d . . .
H33A H 0.6718 0.5616 0.0625 0.045 Uiso 1 1 calc R . .
H33B H 0.5924 0.5432 0.1160 0.045 Uiso 1 1 calc R . .
H33C H 0.6803 0.5929 0.1407 0.045 Uiso 1 1 calc R . .
C6 C 0.7489(4) 0.7113(3) -0.2328(2) 0.0270(12) Uani 1 1 d . . .
H6A H 0.6820 0.7208 -0.2603 0.032 Uiso 1 1 calc R . .
H6B H 0.7810 0.6765 -0.2565 0.032 Uiso 1 1 calc R . .
C29 C 0.9800(4) 0.7290(3) 0.2534(3) 0.0288(12) Uani 1 1 d . . .
H29A H 1.0337 0.7007 0.2748 0.043 Uiso 1 1 calc R . .
H29B H 0.9589 0.7563 0.2909 0.043 Uiso 1 1 calc R . .
H29C H 1.0054 0.7548 0.2164 0.043 Uiso 1 1 calc R . .
C39 C 0.9219(4) 0.8280(2) 0.0929(3) 0.0213(10) Uani 1 1 d . . .
C5 C 0.8163(4) 0.7692(3) -0.2247(3) 0.0290(12) Uani 1 1 d . . .
H5A H 0.8680 0.7679 -0.2580 0.035 Uiso 1 1 calc R . .
H5B H 0.7763 0.8082 -0.2330 0.035 Uiso 1 1 calc R . .
C30 C 1.0876(4) 0.5995(3) 0.1880(3) 0.0348(13) Uani 1 1 d . . .
H30A H 1.1202 0.6400 0.1814 0.052 Uiso 1 1 calc R . .
H30B H 1.1343 0.5653 0.1805 0.052 Uiso 1 1 calc R . .
H30C H 1.0695 0.5970 0.2369 0.052 Uiso 1 1 calc R . .
C23 C 1.0397(4) 0.8985(3) -0.1090(3) 0.0335(13) Uani 1 1 d . . .
H23 H 1.0376 0.9429 -0.1048 0.040 Uiso 1 1 calc R . .
C38 C 0.5438(4) 0.8235(3) 0.0924(3) 0.0286(12) Uani 1 1 d . . .
H38A H 0.4949 0.8034 0.1199 0.043 Uiso 1 1 calc R . .
H38B H 0.5196 0.8655 0.0772 0.043 Uiso 1 1 calc R . .
H38C H 0.6094 0.8271 0.1228 0.043 Uiso 1 1 calc R . .
C262 C 1.0368(4) 0.6763(3) -0.2080(3) 0.0320(12) Uani 1 1 d . . .
H26A H 0.9680 0.6884 -0.2284 0.048 Uiso 1 1 calc R . .
H26B H 1.0443 0.6307 -0.2113 0.048 Uiso 1 1 calc R . .
H26C H 1.0858 0.6970 -0.2348 0.048 Uiso 1 1 calc R . .
C36 C 0.4284(4) 0.7672(3) -0.0400(3) 0.0283(12) Uani 1 1 d . . .
H36A H 0.4316 0.7427 -0.0838 0.042 Uiso 1 1 calc R . .
H36B H 0.4013 0.8091 -0.0529 0.042 Uiso 1 1 calc R . .
H36C H 0.3840 0.7459 -0.0099 0.042 Uiso 1 1 calc R . .
C9 C 0.8260(4) 0.5689(3) -0.1416(3) 0.0327(13) Uani 1 1 d . . .
H9A H 0.8716 0.6046 -0.1451 0.049 Uiso 1 1 calc R . .
H9B H 0.7997 0.5543 -0.1900 0.049 Uiso 1 1 calc R . .
H9C H 0.8632 0.5348 -0.1148 0.049 Uiso 1 1 calc R . .
C37 C 0.6323(4) 0.8208(2) -0.0493(3) 0.0274(11) Uani 1 1 d . . .
H37A H 0.7029 0.8242 -0.0271 0.041 Uiso 1 1 calc R . .
H37B H 0.6030 0.8628 -0.0568 0.041 Uiso 1 1 calc R . .
H37C H 0.6297 0.7993 -0.0958 0.041 Uiso 1 1 calc R . .
C40 C 0.8850(4) 0.8748(2) 0.1433(3) 0.0237(11) Uani 1 1 d . . .
C1 C 0.8121(3) 0.7245(2) -0.1103(2) 0.0192(10) Uani 1 1 d . . .
C28 C 0.8485(4) 0.6185(3) 0.2774(3) 0.0334(13) Uani 1 1 d . . .
H28A H 0.7874 0.5946 0.2596 0.050 Uiso 1 1 calc R . .
H28B H 0.8406 0.6375 0.3239 0.050 Uiso 1 1 calc R . .
H28C H 0.9070 0.5902 0.2832 0.050 Uiso 1 1 calc R . .
C10 C 0.6685(4) 0.5337(3) -0.0953(3) 0.0328(13) Uani 1 1 d . . .
H10A H 0.7060 0.5007 -0.0666 0.049 Uiso 1 1 calc R . .
H10B H 0.6436 0.5173 -0.1432 0.049 Uiso 1 1 calc R . .
H10C H 0.6110 0.5472 -0.0714 0.049 Uiso 1 1 calc R . .
C48 C 1.1878(4) 0.7724(3) 0.0801(3) 0.0313(12) Uani 1 1 d . . .
H48 H 1.2220 0.7338 0.0757 0.038 Uiso 1 1 calc R . .
C261 C 1.1575(4) 0.6698(3) -0.0955(3) 0.0331(13) Uani 1 1 d . . .
H26D H 1.2108 0.6840 -0.1231 0.050 Uiso 1 1 calc R . .
H26E H 1.1545 0.6238 -0.0962 0.050 Uiso 1 1 calc R . .
H26F H 1.1726 0.6844 -0.0456 0.050 Uiso 1 1 calc R . .
C222 C 0.8357(5) 0.9432(3) -0.1927(3) 0.0392(14) Uani 1 1 d . . .
H22A H 0.8885 0.9755 -0.1872 0.059 Uiso 1 1 calc R . .
H22B H 0.7690 0.9632 -0.1968 0.059 Uiso 1 1 calc R . .
H22C H 0.8411 0.9185 -0.2362 0.059 Uiso 1 1 calc R . .
C26 C 1.0489(4) 0.7671(2) -0.1204(2) 0.0231(11) Uani 1 1 d . . .
C260 C 1.0561(4) 0.6964(2) -0.1289(3) 0.0263(11) Uani 1 1 d . . .
H260 H 1.0024 0.6769 -0.1036 0.032 Uiso 1 1 calc R . .
C27 C 0.7565(4) 0.7339(3) 0.2066(3) 0.0286(12) Uani 1 1 d . . .
H27A H 0.7662 0.7701 0.1759 0.043 Uiso 1 1 calc R . .
H27B H 0.7482 0.7486 0.2550 0.043 Uiso 1 1 calc R . .
H27C H 0.6959 0.7107 0.1863 0.043 Uiso 1 1 calc R . .
C41 C 0.7877(4) 0.8993(3) 0.1296(3) 0.0295(12) Uani 1 1 d . . .
H41 H 0.7466 0.8894 0.0857 0.035 Uiso 1 1 calc R . .
C25 C 1.1350(4) 0.8039(3) -0.1080(3) 0.0309(12) Uani 1 1 d . . .
H25 H 1.1993 0.7839 -0.1025 0.037 Uiso 1 1 calc R . .
C42 C 0.7499(5) 0.9380(3) 0.1795(3) 0.0439(16) Uani 1 1 d . . .
H42 H 0.6828 0.9538 0.1698 0.053 Uiso 1 1 calc R . .
C47 C 1.0847(4) 0.7730(3) 0.0818(3) 0.0268(11) Uani 1 1 d . . .
H47 H 1.0480 0.7346 0.0782 0.032 Uiso 1 1 calc R . .
C8 C 0.7381(4) 0.5894(2) -0.1024(3) 0.0229(10) Uani 1 1 d . . .
C21 C 0.9550(4) 0.7991(2) -0.1264(3) 0.0234(11) Uani 1 1 d . . .
C46 C 1.0340(4) 0.8290(2) 0.0886(3) 0.0220(10) Uani 1 1 d . . .
C24 C 1.1308(4) 0.8685(3) -0.1032(3) 0.0350(13) Uani 1 1 d . . .
H24 H 1.1917 0.8922 -0.0959 0.042 Uiso 1 1 calc R . .
C2S C 0.5896(7) 0.0287(4) 0.9910(5) 0.069(2) Uani 1 1 d . . .
H2S H 0.6526 0.0482 0.9868 0.082 Uiso 1 1 calc R . .
C32 C 0.9114(4) 0.5135(2) 0.1318(3) 0.0353(13) Uani 1 1 d . . .
H32A H 0.8922 0.5099 0.1803 0.053 Uiso 1 1 calc R . .
H32B H 0.9603 0.4805 0.1244 0.053 Uiso 1 1 calc R . .
H32C H 0.8510 0.5088 0.0961 0.053 Uiso 1 1 calc R . .
C49 C 1.2414(4) 0.8282(3) 0.0849(3) 0.0358(14) Uani 1 1 d . . .
H49 H 1.3126 0.8277 0.0845 0.043 Uiso 1 1 calc R . .
C51 C 1.0888(4) 0.8844(3) 0.0924(3) 0.0346(13) Uani 1 1 d . . .
H51 H 1.0552 0.9233 0.0968 0.042 Uiso 1 1 calc R . .
C7 C 0.6780(4) 0.6436(2) -0.1413(3) 0.0232(11) Uani 1 1 d . . .
H7A H 0.6410 0.6277 -0.1870 0.028 Uiso 1 1 calc R . .
H7B H 0.6272 0.6584 -0.1111 0.028 Uiso 1 1 calc R . .
C1S C 0.5559(7) 0.0262(4) 1.0583(4) 0.063(2) Uani 1 1 d . . .
H1S H 0.5954 0.0454 1.0982 0.076 Uiso 1 1 calc R . .
C220 C 0.8491(4) 0.8997(3) -0.1268(3) 0.0307(12) Uani 1 1 d . . .
H220 H 0.7930 0.8682 -0.1327 0.037 Uiso 1 1 calc R . .
C221 C 0.8411(5) 0.9373(3) -0.0580(3) 0.0367(13) Uani 1 1 d . . .
H22D H 0.8462 0.9087 -0.0167 0.055 Uiso 1 1 calc R . .
H22E H 0.7759 0.9592 -0.0626 0.055 Uiso 1 1 calc R . .
H22F H 0.8962 0.9681 -0.0507 0.055 Uiso 1 1 calc R . .
C22 C 0.9490(4) 0.8643(2) -0.1210(3) 0.0268(11) Uani 1 1 d . . .
C50 C 1.1924(4) 0.8834(3) 0.0900(3) 0.0431(15) Uani 1 1 d . . .
H50 H 1.2293 0.9217 0.0919 0.052 Uiso 1 1 calc R . .
C44 C 0.9055(5) 0.9301(3) 0.2570(3) 0.0462(17) Uani 1 1 d . . .
H44 H 0.9458 0.9401 0.3013 0.055 Uiso 1 1 calc R . .
C45 C 0.9439(4) 0.8923(3) 0.2077(3) 0.0345(13) Uani 1 1 d . . .
H45 H 1.0117 0.8777 0.2176 0.041 Uiso 1 1 calc R . .
C43 C 0.8087(5) 0.9537(3) 0.2425(4) 0.0494(18) Uani 1 1 d . . .
H43 H 0.7829 0.9807 0.2760 0.059 Uiso 1 1 calc R . .
C3S C 0.5350(7) 0.0039(3) 0.9313(4) 0.063(2) Uani 1 1 d . . .
H3S H 0.5570 0.0068 0.8852 0.076 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.01363(10) 0.01861(10) 0.01307(9) -0.00038(7) 0.00114(6) 0.00017(7)
Si4 0.0157(6) 0.0282(7) 0.0176(6) 0.0011(5) 0.0015(5) 0.0042(5)
Si1 0.0226(7) 0.0244(7) 0.0153(6) 0.0006(5) 0.0013(5) 0.0033(5)
Si2 0.0201(7) 0.0226(7) 0.0197(6) 0.0019(5) 0.0022(5) 0.0038(5)
Si3 0.0188(7) 0.0290(8) 0.0253(7) 0.0023(6) 0.0058(6) -0.0028(6)
N5 0.018(2) 0.019(2) 0.0171(19) -0.0003(15) 0.0003(16) -0.0008(16)
O1 0.0217(17) 0.0225(18) 0.0187(16) -0.0045(13) -0.0014(14) -0.0023(14)
N3 0.018(2) 0.022(2) 0.0160(19) -0.0009(16) 0.0002(15) -0.0001(16)
N4 0.015(2) 0.024(2) 0.020(2) -0.0016(16) 0.0040(16) 0.0013(16)
N1 0.019(2) 0.028(2) 0.019(2) 0.0001(17) 0.0024(16) -0.0032(17)
C31 0.029(3) 0.036(3) 0.025(3) 0.000(2) 0.005(2) 0.008(2)
C35 0.031(3) 0.047(4) 0.042(3) 0.004(3) 0.019(3) -0.004(3)
C34 0.026(3) 0.044(4) 0.044(3) 0.000(3) 0.001(3) -0.010(3)
N2 0.019(2) 0.031(2) 0.0130(19) 0.0041(17) 0.0001(16) -0.0027(17)
C33 0.028(3) 0.029(3) 0.034(3) 0.008(2) 0.003(2) -0.004(2)
C6 0.024(3) 0.045(3) 0.011(2) 0.002(2) -0.001(2) -0.002(2)
C29 0.034(3) 0.033(3) 0.018(2) -0.003(2) -0.001(2) 0.002(2)
C39 0.022(3) 0.023(3) 0.019(2) 0.0036(19) 0.0026(19) 0.001(2)
C5 0.028(3) 0.042(3) 0.016(2) 0.007(2) -0.002(2) -0.002(2)
C30 0.029(3) 0.042(3) 0.030(3) -0.004(2) -0.006(2) 0.017(3)
C23 0.037(3) 0.030(3) 0.035(3) 0.002(2) 0.011(3) -0.006(2)
C38 0.027(3) 0.032(3) 0.026(3) 0.000(2) 0.002(2) 0.008(2)
C262 0.035(3) 0.039(3) 0.022(3) -0.003(2) 0.004(2) -0.003(3)
C36 0.016(2) 0.044(3) 0.023(3) 0.005(2) -0.001(2) 0.005(2)
C9 0.033(3) 0.035(3) 0.030(3) -0.012(2) 0.003(2) -0.001(2)
C37 0.028(3) 0.028(3) 0.026(3) 0.005(2) 0.003(2) 0.005(2)
C40 0.020(2) 0.024(3) 0.026(3) -0.004(2) -0.002(2) -0.001(2)
C1 0.017(2) 0.023(2) 0.019(2) 0.0021(19) 0.0045(19) 0.0039(19)
C28 0.041(3) 0.039(3) 0.021(3) 0.008(2) 0.007(2) 0.005(3)
C10 0.035(3) 0.027(3) 0.035(3) -0.007(2) 0.002(2) -0.007(2)
C48 0.024(3) 0.045(3) 0.025(3) -0.008(2) 0.005(2) 0.009(2)
C261 0.027(3) 0.039(3) 0.033(3) 0.002(3) 0.004(2) 0.003(2)
C222 0.044(4) 0.038(3) 0.036(3) 0.011(3) 0.004(3) -0.001(3)
C26 0.022(3) 0.030(3) 0.017(2) 0.003(2) 0.0025(19) -0.004(2)
C260 0.023(3) 0.032(3) 0.025(3) 0.004(2) 0.005(2) 0.000(2)
C27 0.027(3) 0.036(3) 0.023(3) -0.004(2) 0.005(2) 0.006(2)
C41 0.024(3) 0.035(3) 0.028(3) -0.007(2) -0.003(2) 0.005(2)
C25 0.024(3) 0.043(3) 0.026(3) -0.001(2) 0.003(2) -0.002(2)
C42 0.029(3) 0.052(4) 0.049(4) -0.016(3) -0.003(3) 0.015(3)
C47 0.027(3) 0.030(3) 0.023(3) -0.009(2) 0.004(2) 0.000(2)
C8 0.023(3) 0.023(3) 0.021(2) -0.007(2) 0.001(2) -0.003(2)
C21 0.019(2) 0.033(3) 0.019(2) 0.005(2) 0.0060(19) -0.008(2)
C46 0.021(2) 0.024(3) 0.020(2) -0.003(2) 0.001(2) -0.002(2)
C24 0.025(3) 0.040(3) 0.041(3) -0.002(3) 0.009(2) -0.012(2)
C2S 0.082(6) 0.052(5) 0.070(6) 0.004(4) 0.005(5) 0.003(4)
C32 0.035(3) 0.024(3) 0.051(4) 0.003(3) 0.017(3) 0.006(2)
C49 0.018(3) 0.059(4) 0.031(3) -0.001(3) 0.006(2) -0.003(3)
C51 0.027(3) 0.028(3) 0.049(3) 0.000(3) 0.003(3) -0.002(2)
C7 0.021(2) 0.031(3) 0.017(2) -0.006(2) 0.0014(19) -0.004(2)
C1S 0.085(6) 0.056(5) 0.045(4) -0.008(3) -0.005(4) 0.012(4)
C220 0.034(3) 0.029(3) 0.030(3) 0.004(2) 0.007(2) -0.001(2)
C221 0.044(3) 0.031(3) 0.036(3) 0.006(2) 0.010(3) 0.005(3)
C22 0.029(3) 0.029(3) 0.023(3) 0.004(2) 0.006(2) 0.001(2)
C50 0.030(3) 0.050(4) 0.049(4) 0.001(3) 0.005(3) -0.015(3)
C44 0.045(4) 0.051(4) 0.038(3) -0.025(3) -0.009(3) 0.011(3)
C45 0.030(3) 0.038(3) 0.033(3) -0.011(2) -0.007(2) 0.009(2)
C43 0.051(4) 0.048(4) 0.048(4) -0.025(3) 0.001(3) 0.019(3)
C3S 0.099(7) 0.040(4) 0.044(4) -0.006(3) -0.015(4) 0.020(4)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 O1 2.116(3) . ?
U1 N5 2.226(4) . ?
U1 N3 2.298(4) . ?
U1 N4 2.323(4) . ?
U1 C1 2.719(5) . ?
U1 Si1 3.4686(13) . ?
Si4 N4 1.725(4) . ?
Si4 C37 1.872(5) . ?
Si4 C38 1.875(5) . ?
Si4 C36 1.875(5) . ?
Si1 N3 1.735(4) . ?
Si1 C27 1.859(5) . ?
Si1 C28 1.867(5) . ?
Si1 C29 1.879(5) . ?
Si2 N3 1.720(4) . ?
Si2 C31 1.864(5) . ?
Si2 C32 1.871(6) . ?
Si2 C30 1.883(5) . ?
Si3 N4 1.730(4) . ?
Si3 C35 1.874(6) . ?
Si3 C33 1.878(5) . ?
Si3 C34 1.881(6) . ?
N5 C39 1.270(6) . ?
O1 C8 1.418(5) . ?
N1 C1 1.343(6) . ?
N1 C7 1.463(6) . ?
N1 C6 1.468(6) . ?
N2 C1 1.338(6) . ?
N2 C21 1.451(6) . ?
N2 C5 1.491(6) . ?
C6 C5 1.519(7) . ?
C39 C40 1.499(7) . ?
C39 C46 1.507(7) . ?
C23 C24 1.364(8) . ?
C23 C22 1.404(7) . ?
C262 C260 1.531(7) . ?
C9 C8 1.527(7) . ?
C40 C41 1.390(7) . ?
C40 C45 1.402(7) . ?
C10 C8 1.522(7) . ?
C48 C47 1.379(7) . ?
C48 C49 1.382(8) . ?
C261 C260 1.522(7) . ?
C222 C220 1.536(7) . ?
C26 C25 1.383(7) . ?
C26 C21 1.416(7) . ?
C26 C260 1.520(7) . ?
C41 C42 1.391(8) . ?
C25 C24 1.381(8) . ?
C42 C43 1.370(8) . ?
C47 C46 1.385(7) . ?
C8 C7 1.533(7) . ?
C21 C22 1.394(7) . ?
C46 C51 1.384(7) . ?
C2S C3S 1.358(10) . ?
C2S C1S 1.394(11) . ?
C49 C50 1.355(9) . ?
C51 C50 1.389(8) . ?
C1S C3S 1.407(12) 3_657 ?
C220 C22 1.522(7) . ?
C220 C221 1.533(8) . ?
C44 C45 1.374(8) . ?
C44 C43 1.377(8) . ?
C3S C1S 1.407(12) 3_657 ?

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 N5 153.04(14) . . ?
O1 U1 N3 95.77(13) . . ?
N5 U1 N3 88.53(13) . . ?
O1 U1 N4 93.48(13) . . ?
N5 U1 N4 108.56(14) . . ?
N3 U1 N4 115.88(14) . . ?
O1 U1 C1 71.74(14) . . ?
N5 U1 C1 87.42(14) . . ?
N3 U1 C1 138.40(14) . . ?
N4 U1 C1 104.61(14) . . ?
O1 U1 Si1 117.11(9) . . ?
N5 U1 Si1 76.05(10) . . ?
N3 U1 Si1 26.21(10) . . ?
N4 U1 Si1 97.69(10) . . ?
C1 U1 Si1 155.60(10) . . ?
N4 Si4 C37 109.9(2) . . ?
N4 Si4 C38 112.2(2) . . ?
C37 Si4 C38 108.8(3) . . ?
N4 Si4 C36 114.5(2) . . ?
C37 Si4 C36 105.1(2) . . ?
C38 Si4 C36 105.9(2) . . ?
N3 Si1 C27 111.5(2) . . ?
N3 Si1 C28 113.0(2) . . ?
C27 Si1 C28 106.2(3) . . ?
N3 Si1 C29 112.6(2) . . ?
C27 Si1 C29 106.4(2) . . ?
C28 Si1 C29 106.6(2) . . ?
C27 Si1 U1 76.32(16) . . ?
C28 Si1 U1 131.93(19) . . ?
C29 Si1 U1 118.83(17) . . ?
N3 Si2 C31 110.5(2) . . ?
N3 Si2 C32 112.0(2) . . ?
C31 Si2 C32 107.7(3) . . ?
N3 Si2 C30 112.9(2) . . ?
C31 Si2 C30 104.4(3) . . ?
C32 Si2 C30 108.9(3) . . ?
N4 Si3 C35 112.8(2) . . ?
N4 Si3 C33 110.8(2) . . ?
C35 Si3 C33 106.3(3) . . ?
N4 Si3 C34 113.8(2) . . ?
C35 Si3 C34 104.5(3) . . ?
C33 Si3 C34 108.2(3) . . ?
C39 N5 U1 159.6(3) . . ?
C8 O1 U1 141.5(3) . . ?
Si2 N3 Si1 119.5(2) . . ?
Si2 N3 U1 122.5(2) . . ?
Si1 N3 U1 118.0(2) . . ?
Si4 N4 Si3 118.8(2) . . ?
Si4 N4 U1 118.9(2) . . ?
Si3 N4 U1 122.2(2) . . ?
C1 N1 C7 125.5(4) . . ?
C1 N1 C6 113.8(4) . . ?
C7 N1 C6 118.5(4) . . ?
C1 N2 C21 130.1(4) . . ?
C1 N2 C5 112.4(4) . . ?
C21 N2 C5 117.4(4) . . ?
N1 C6 C5 101.1(4) . . ?
N5 C39 C40 121.7(4) . . ?
N5 C39 C46 122.4(5) . . ?
C40 C39 C46 115.8(4) . . ?
N2 C5 C6 101.5(4) . . ?
C24 C23 C22 120.6(5) . . ?
C41 C40 C45 117.5(5) . . ?
C41 C40 C39 120.6(4) . . ?
C45 C40 C39 121.8(4) . . ?
N2 C1 N1 107.0(4) . . ?
N2 C1 U1 140.4(3) . . ?
N1 C1 U1 111.9(3) . . ?
C47 C48 C49 120.0(5) . . ?
C25 C26 C21 116.5(5) . . ?
C25 C26 C260 121.0(5) . . ?
C21 C26 C260 122.5(4) . . ?
C26 C260 C261 113.0(4) . . ?
C26 C260 C262 111.9(4) . . ?
C261 C260 C262 108.7(4) . . ?
C40 C41 C42 120.7(5) . . ?
C24 C25 C26 122.3(5) . . ?
C43 C42 C41 120.5(5) . . ?
C48 C47 C46 120.6(5) . . ?
O1 C8 C10 109.2(4) . . ?
O1 C8 C9 110.0(4) . . ?
C10 C8 C9 109.6(4) . . ?
O1 C8 C7 106.2(4) . . ?
C10 C8 C7 110.0(4) . . ?
C9 C8 C7 111.9(4) . . ?
C22 C21 C26 122.1(5) . . ?
C22 C21 N2 119.0(4) . . ?
C26 C21 N2 118.4(4) . . ?
C51 C46 C47 118.7(5) . . ?
C51 C46 C39 121.9(5) . . ?
C47 C46 C39 119.4(5) . . ?
C23 C24 C25 120.3(5) . . ?
C3S C2S C1S 121.9(9) . . ?
C50 C49 C48 120.1(5) . . ?
C46 C51 C50 120.3(6) . . ?
N1 C7 C8 113.8(4) . . ?
C2S C1S C3S 121.9(7) . 3_657 ?
C22 C220 C221 110.8(4) . . ?
C22 C220 C222 111.3(5) . . ?
C221 C220 C222 110.4(5) . . ?
C21 C22 C23 118.1(5) . . ?
C21 C22 C220 123.1(5) . . ?
C23 C22 C220 118.8(5) . . ?
C49 C50 C51 120.4(6) . . ?
C45 C44 C43 120.2(5) . . ?
C44 C45 C40 121.3(5) . . ?
C42 C43 C44 119.8(6) . . ?
C2S C3S C1S 116.1(8) . 3_657 ?

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
O1 U1 Si1 N3 38.4(2) . . . . ?
N5 U1 Si1 N3 -116.4(2) . . . . ?
N4 U1 Si1 N3 136.3(2) . . . . ?
C1 U1 Si1 N3 -67.7(3) . . . . ?
O1 U1 Si1 C27 -131.0(2) . . . . ?
N5 U1 Si1 C27 74.2(2) . . . . ?
N3 U1 Si1 C27 -169.4(3) . . . . ?
N4 U1 Si1 C27 -33.1(2) . . . . ?
C1 U1 Si1 C27 123.0(3) . . . . ?
O1 U1 Si1 C28 -31.3(3) . . . . ?
N5 U1 Si1 C28 173.9(3) . . . . ?
N3 U1 Si1 C28 -69.7(3) . . . . ?
N4 U1 Si1 C28 66.6(3) . . . . ?
C1 U1 Si1 C28 -137.4(3) . . . . ?
O1 U1 Si1 C29 127.6(2) . . . . ?
N5 U1 Si1 C29 -27.2(2) . . . . ?
N3 U1 Si1 C29 89.2(3) . . . . ?
N4 U1 Si1 C29 -134.5(2) . . . . ?
C1 U1 Si1 C29 21.5(3) . . . . ?
O1 U1 N5 C39 -93.4(11) . . . . ?
N3 U1 N5 C39 6.5(10) . . . . ?
N4 U1 N5 C39 123.3(10) . . . . ?
C1 U1 N5 C39 -132.1(10) . . . . ?
Si1 U1 N5 C39 29.8(10) . . . . ?
N5 U1 O1 C8 -75.3(6) . . . . ?
N3 U1 O1 C8 -173.5(5) . . . . ?
N4 U1 O1 C8 70.1(5) . . . . ?
C1 U1 O1 C8 -34.2(5) . . . . ?
Si1 U1 O1 C8 170.5(4) . . . . ?
C31 Si2 N3 Si1 -154.6(3) . . . . ?
C32 Si2 N3 Si1 85.3(3) . . . . ?
C30 Si2 N3 Si1 -38.1(4) . . . . ?
C31 Si2 N3 U1 26.0(3) . . . . ?
C32 Si2 N3 U1 -94.1(3) . . . . ?
C30 Si2 N3 U1 142.5(3) . . . . ?
C27 Si1 N3 Si2 -168.3(3) . . . . ?
C28 Si1 N3 Si2 -48.7(3) . . . . ?
C29 Si1 N3 Si2 72.1(3) . . . . ?
U1 Si1 N3 Si2 -179.4(4) . . . . ?
C27 Si1 N3 U1 11.1(3) . . . . ?
C28 Si1 N3 U1 130.7(3) . . . . ?
C29 Si1 N3 U1 -108.4(2) . . . . ?
O1 U1 N3 Si2 33.1(2) . . . . ?
N5 U1 N3 Si2 -120.2(2) . . . . ?
N4 U1 N3 Si2 129.9(2) . . . . ?
C1 U1 N3 Si2 -35.7(3) . . . . ?
Si1 U1 N3 Si2 179.4(4) . . . . ?
O1 U1 N3 Si1 -146.3(2) . . . . ?
N5 U1 N3 Si1 60.4(2) . . . . ?
N4 U1 N3 Si1 -49.6(3) . . . . ?
C1 U1 N3 Si1 144.9(2) . . . . ?
C37 Si4 N4 Si3 -158.5(3) . . . . ?
C38 Si4 N4 Si3 80.3(3) . . . . ?
C36 Si4 N4 Si3 -40.5(3) . . . . ?
C37 Si4 N4 U1 23.9(3) . . . . ?
C38 Si4 N4 U1 -97.4(3) . . . . ?
C36 Si4 N4 U1 141.9(2) . . . . ?
C35 Si3 N4 Si4 -50.1(3) . . . . ?
C33 Si3 N4 Si4 -169.2(3) . . . . ?
C34 Si3 N4 Si4 68.8(3) . . . . ?
C35 Si3 N4 U1 127.5(3) . . . . ?
C33 Si3 N4 U1 8.4(3) . . . . ?
C34 Si3 N4 U1 -113.7(3) . . . . ?
O1 U1 N4 Si4 -130.3(2) . . . . ?
N5 U1 N4 Si4 33.9(3) . . . . ?
N3 U1 N4 Si4 131.6(2) . . . . ?
C1 U1 N4 Si4 -58.3(2) . . . . ?
Si1 U1 N4 Si4 111.7(2) . . . . ?
O1 U1 N4 Si3 52.1(2) . . . . ?
N5 U1 N4 Si3 -143.6(2) . . . . ?
N3 U1 N4 Si3 -46.0(3) . . . . ?
C1 U1 N4 Si3 124.2(2) . . . . ?
Si1 U1 N4 Si3 -65.8(2) . . . . ?
C1 N1 C6 C5 -17.6(6) . . . . ?
C7 N1 C6 C5 178.4(4) . . . . ?
U1 N5 C39 C40 -107.5(10) . . . . ?
U1 N5 C39 C46 68.8(12) . . . . ?
C1 N2 C5 C6 -17.7(6) . . . . ?
C21 N2 C5 C6 161.4(4) . . . . ?
N1 C6 C5 N2 19.3(5) . . . . ?
N5 C39 C40 C41 -33.6(7) . . . . ?
C46 C39 C40 C41 150.0(5) . . . . ?
N5 C39 C40 C45 142.2(5) . . . . ?
C46 C39 C40 C45 -34.3(7) . . . . ?
C21 N2 C1 N1 -171.5(5) . . . . ?
C5 N2 C1 N1 7.4(6) . . . . ?
C21 N2 C1 U1 19.4(8) . . . . ?
C5 N2 C1 U1 -161.6(4) . . . . ?
C7 N1 C1 N2 169.8(4) . . . . ?
C6 N1 C1 N2 7.1(6) . . . . ?
C7 N1 C1 U1 -17.7(6) . . . . ?
C6 N1 C1 U1 179.6(3) . . . . ?
O1 U1 C1 N2 -145.7(5) . . . . ?
N5 U1 C1 N2 16.9(5) . . . . ?
N3 U1 C1 N2 -68.0(6) . . . . ?
N4 U1 C1 N2 125.4(5) . . . . ?
Si1 U1 C1 N2 -30.0(7) . . . . ?
O1 U1 C1 N1 45.6(3) . . . . ?
N5 U1 C1 N1 -151.8(3) . . . . ?
N3 U1 C1 N1 123.3(3) . . . . ?
N4 U1 C1 N1 -43.3(4) . . . . ?
Si1 U1 C1 N1 161.3(2) . . . . ?
C25 C26 C260 C261 21.7(7) . . . . ?
C21 C26 C260 C261 -159.8(5) . . . . ?
C25 C26 C260 C262 -101.5(6) . . . . ?
C21 C26 C260 C262 77.0(6) . . . . ?
C45 C40 C41 C42 -2.0(8) . . . . ?
C39 C40 C41 C42 173.9(5) . . . . ?
C21 C26 C25 C24 -1.6(8) . . . . ?
C260 C26 C25 C24 177.1(5) . . . . ?
C40 C41 C42 C43 1.2(10) . . . . ?
C49 C48 C47 C46 -0.4(8) . . . . ?
U1 O1 C8 C10 -128.9(4) . . . . ?
U1 O1 C8 C9 110.8(5) . . . . ?
U1 O1 C8 C7 -10.4(7) . . . . ?
C25 C26 C21 C22 0.8(7) . . . . ?
C260 C26 C21 C22 -177.8(5) . . . . ?
C25 C26 C21 N2 172.5(4) . . . . ?
C260 C26 C21 N2 -6.1(7) . . . . ?
C1 N2 C21 C22 -110.1(6) . . . . ?
C5 N2 C21 C22 71.0(6) . . . . ?
C1 N2 C21 C26 77.9(7) . . . . ?
C5 N2 C21 C26 -101.0(5) . . . . ?
C48 C47 C46 C51 1.1(8) . . . . ?
C48 C47 C46 C39 -177.8(5) . . . . ?
N5 C39 C46 C51 147.1(5) . . . . ?
C40 C39 C46 C51 -36.5(7) . . . . ?
N5 C39 C46 C47 -34.1(7) . . . . ?
C40 C39 C46 C47 142.3(5) . . . . ?
C22 C23 C24 C25 -1.1(9) . . . . ?
C26 C25 C24 C23 1.7(9) . . . . ?
C47 C48 C49 C50 -1.1(8) . . . . ?
C47 C46 C51 C50 -0.4(8) . . . . ?
C39 C46 C51 C50 178.5(5) . . . . ?
C1 N1 C7 C8 -48.2(6) . . . . ?
C6 N1 C7 C8 113.7(5) . . . . ?
O1 C8 C7 N1 68.0(5) . . . . ?
C10 C8 C7 N1 -174.0(4) . . . . ?
C9 C8 C7 N1 -52.0(5) . . . . ?
C3S C2S C1S C3S 2.2(13) . . . 3_657 ?
C26 C21 C22 C23 -0.2(7) . . . . ?
N2 C21 C22 C23 -171.9(4) . . . . ?
C26 C21 C22 C220 -179.6(5) . . . . ?
N2 C21 C22 C220 8.7(7) . . . . ?
C24 C23 C22 C21 0.3(8) . . . . ?
C24 C23 C22 C220 179.8(5) . . . . ?
C221 C220 C22 C21 120.5(5) . . . . ?
C222 C220 C22 C21 -116.2(6) . . . . ?
C221 C220 C22 C23 -58.9(6) . . . . ?
C222 C220 C22 C23 64.4(6) . . . . ?
C48 C49 C50 C51 1.7(9) . . . . ?
C46 C51 C50 C49 -1.0(9) . . . . ?
C43 C44 C45 C40 -2.5(10) . . . . ?
C41 C40 C45 C44 2.7(9) . . . . ?
C39 C40 C45 C44 -173.2(6) . . . . ?
C41 C42 C43 C44 -1.0(11) . . . . ?
C45 C44 C43 C42 1.6(11) . . . . ?
C1S C2S C3S C1S -2.1(12) . . . 3_657 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.44
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.875
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.136

### end of cif ###