# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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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
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
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data_Moris-337

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Moris-337 (Sara)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H84 Cl2 N8 Si2 Th'
_chemical_formula_weight         1204.41

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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P c c n'

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

_cell_length_a                   15.7880(5)
_cell_length_b                   18.7850(6)
_cell_length_c                   20.1863(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5986.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    449
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      32.43

_exptl_crystal_description       cube
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_T_max  0.405
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      250(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 APEX2 DUO'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 8.3333
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23969
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.68
_reflns_number_total             5626
_reflns_number_gt                4038
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury  3.0'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0615P)²+7.9845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5626
_refine_ls_number_parameters     303
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_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
Th1 Th 0.2500 0.2500 0.101651(9) 0.02534(9) Uani 1 2 d S . .
N1 N 0.1299(2) 0.24442(14) 0.19042(17) 0.0294(7) Uani 1 1 d . . .
N2 N 0.1219(2) 0.35498(18) 0.2350(2) 0.0480(9) Uani 1 1 d . . .
H2 H 0.1694 0.3622 0.2144 0.058 Uiso 1 1 calc R . .
N3 N 0.2117(2) 0.13865(17) 0.14852(15) 0.0315(8) Uani 1 1 d . . .
N4 N 0.3133(2) 0.12441(16) 0.07432(17) 0.0353(8) Uani 1 1 d . . .
Si1 Si 0.11772(7) 0.15065(6) 0.18922(5) 0.0332(2) Uani 1 1 d . . .
Cl1 Cl 0.36139(8) 0.28873(6) 0.00720(5) 0.0508(3) Uani 1 1 d . . .
C1 C 0.0936(2) 0.2890(2) 0.23096(19) 0.0349(9) Uani 1 1 d . . .
C2 C 0.0869(3) 0.4199(2) 0.2688(3) 0.0525(12) Uani 1 1 d . . .
C3 C -0.0045(4) 0.4308(3) 0.2517(3) 0.0785(17) Uani 1 1 d . . .
H3A H -0.0256 0.4728 0.2743 0.118 Uiso 1 1 calc R . .
H3B H -0.0370 0.3896 0.2655 0.118 Uiso 1 1 calc R . .
H3C H -0.0101 0.4371 0.2042 0.118 Uiso 1 1 calc R . .
C4 C 0.1010(4) 0.4163(3) 0.3431(3) 0.0776(18) Uani 1 1 d . . .
H4A H 0.0784 0.4589 0.3638 0.116 Uiso 1 1 calc R . .
H4B H 0.1611 0.4128 0.3523 0.116 Uiso 1 1 calc R . .
H4C H 0.0723 0.3748 0.3609 0.116 Uiso 1 1 calc R . .
C5 C 0.1386(4) 0.4812(3) 0.2411(3) 0.085(2) Uani 1 1 d . . .
H5A H 0.1201 0.5255 0.2612 0.128 Uiso 1 1 calc R . .
H5B H 0.1306 0.4838 0.1935 0.128 Uiso 1 1 calc R . .
H5C H 0.1981 0.4736 0.2508 0.128 Uiso 1 1 calc R . .
C6 C 0.0219(3) 0.2645(2) 0.2736(2) 0.0415(10) Uani 1 1 d . . .
C7 C 0.0333(4) 0.2514(2) 0.3406(2) 0.0438(12) Uani 1 1 d . . .
H7 H 0.0857 0.2609 0.3608 0.053 Uiso 1 1 calc R . .
C8 C -0.0340(4) 0.2240(3) 0.3778(3) 0.0654(15) Uani 1 1 d . . .
H8 H -0.0267 0.2156 0.4234 0.079 Uiso 1 1 calc R . .
C9 C -0.1091(4) 0.2096(4) 0.3491(3) 0.0759(18) Uani 1 1 d . . .
H9 H -0.1536 0.1910 0.3747 0.091 Uiso 1 1 calc R . .
C10 C -0.1212(3) 0.2218(3) 0.2822(3) 0.0696(15) Uani 1 1 d . . .
H10 H -0.1736 0.2115 0.2623 0.083 Uiso 1 1 calc R . .
C11 C -0.0556(3) 0.2494(2) 0.2449(3) 0.0496(12) Uani 1 1 d . . .
H11 H -0.0637 0.2579 0.1994 0.060 Uiso 1 1 calc R . .
C12 C 0.2458(2) 0.0964(2) 0.10059(17) 0.0278(9) Uani 1 1 d . . .
C13 C 0.1986(3) 0.0299(2) 0.0809(2) 0.0363(9) Uani 1 1 d . . .
C14 C 0.1557(3) 0.0261(2) 0.0220(2) 0.0484(11) Uani 1 1 d . . .
H14 H 0.1574 0.0646 -0.0077 0.058 Uiso 1 1 calc R . .
C15 C 0.1099(3) -0.0346(3) 0.0059(2) 0.0570(13) Uani 1 1 d . . .
H15 H 0.0794 -0.0362 -0.0341 0.068 Uiso 1 1 calc R . .
C16 C 0.1085(3) -0.0921(2) 0.0475(3) 0.0596(14) Uani 1 1 d . . .
H16 H 0.0785 -0.1335 0.0359 0.071 Uiso 1 1 calc R . .
C17 C 0.1515(3) -0.0886(3) 0.1063(3) 0.0591(14) Uani 1 1 d . . .
H17 H 0.1510 -0.1280 0.1351 0.071 Uiso 1 1 calc R . .
C18 C 0.1954(3) -0.0283(2) 0.1241(2) 0.0469(11) Uani 1 1 d . . .
H18 H 0.2233 -0.0261 0.1652 0.056 Uiso 1 1 calc R . .
C19 C 0.3708(3) 0.0904(2) 0.0260(2) 0.0474(11) Uani 1 1 d . . .
C20 C 0.3442(3) 0.1066(3) -0.0448(2) 0.0641(15) Uani 1 1 d . . .
H20A H 0.2893 0.0854 -0.0534 0.096 Uiso 1 1 calc R . .
H20B H 0.3856 0.0869 -0.0752 0.096 Uiso 1 1 calc R . .
H20C H 0.3408 0.1577 -0.0509 0.096 Uiso 1 1 calc R . .
C21 C 0.4577(3) 0.1229(3) 0.0410(3) 0.0637(15) Uani 1 1 d . . .
H21A H 0.4735 0.1122 0.0863 0.096 Uiso 1 1 calc R . .
H21B H 0.4551 0.1741 0.0351 0.096 Uiso 1 1 calc R . .
H21C H 0.4995 0.1031 0.0110 0.096 Uiso 1 1 calc R . .
C22 C 0.3785(4) 0.0088(2) 0.0343(3) 0.0760(19) Uani 1 1 d . . .
H22A H 0.3953 -0.0022 0.0794 0.114 Uiso 1 1 calc R . .
H22B H 0.4209 -0.0093 0.0038 0.114 Uiso 1 1 calc R . .
H22C H 0.3243 -0.0133 0.0248 0.114 Uiso 1 1 calc R . .
C23 C 0.0227(3) 0.1197(3) 0.1430(2) 0.0500(12) Uani 1 1 d . . .
H23A H -0.0125 0.0910 0.1720 0.075 Uiso 1 1 calc R . .
H23B H 0.0404 0.0913 0.1053 0.075 Uiso 1 1 calc R . .
H23C H -0.0093 0.1605 0.1276 0.075 Uiso 1 1 calc R . .
C24 C 0.1228(3) 0.1084(2) 0.2726(2) 0.0494(12) Uani 1 1 d . . .
H24A H 0.0704 0.0832 0.2812 0.074 Uiso 1 1 calc R . .
H24B H 0.1309 0.1449 0.3060 0.074 Uiso 1 1 calc R . .
H24C H 0.1698 0.0752 0.2740 0.074 Uiso 1 1 calc R . .
C25 C 0.7168(12) 0.1060(12) 0.1263(10) 0.258(11) Uani 1 1 d D . .
H25A H 0.6757 0.0677 0.1242 0.387 Uiso 1 1 calc R . .
H25B H 0.7138 0.1288 0.1693 0.387 Uiso 1 1 calc R . .
H25C H 0.7732 0.0870 0.1195 0.387 Uiso 1 1 calc R . .
C26 C 0.6987(9) 0.1565(9) 0.0763(10) 0.244(11) Uani 1 1 d D . .
H26A H 0.6988 0.1325 0.0332 0.293 Uiso 1 1 calc R . .
H26B H 0.6417 0.1756 0.0836 0.293 Uiso 1 1 calc R . .
C27 C 0.7566(9) 0.2132(3) 0.0745(13) 0.305(15) Uani 1 1 d D . .
H27A H 0.7943 0.2048 0.1123 0.366 Uiso 1 1 calc R . .
H27B H 0.7910 0.2043 0.0350 0.366 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 N3 2.374(3) 2 ?
Th1 N3 2.374(3) . ?
Th1 N1 2.611(3) . ?
Th1 N1 2.611(3) 2 ?
Th1 N4 2.621(3) 2 ?
Th1 N4 2.621(3) . ?
Th1 Cl1 2.6939(11) 2 ?
Th1 Cl1 2.6939(11) . ?
Th1 C12 2.885(4) 2 ?
Th1 C12 2.886(4) . ?
Th1 Si1 3.3119(11) 2 ?
Th1 Si1 3.3119(11) . ?
N1 C1 1.303(5) . ?
N1 Si1 1.772(3) . ?
N2 C1 1.320(5) . ?
N2 C2 1.502(5) . ?
N2 H2 0.8700 . ?
N3 C12 1.362(5) . ?
N3 Si1 1.711(4) . ?
N4 C12 1.300(5) . ?
N4 C19 1.477(5) . ?
Si1 C23 1.859(5) . ?
Si1 C24 1.862(4) . ?
C1 C6 1.494(6) . ?
C2 C3 1.498(7) . ?
C2 C4 1.518(7) . ?
C2 C5 1.518(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C11 1.383(7) . ?
C6 C7 1.386(7) . ?
C7 C8 1.400(8) . ?
C7 H7 0.9400 . ?
C8 C9 1.348(9) . ?
C8 H8 0.9400 . ?
C9 C10 1.384(8) . ?
C9 H9 0.9400 . ?
C10 C11 1.381(7) . ?
C10 H10 0.9400 . ?
C11 H11 0.9400 . ?
C12 C13 1.509(6) . ?
C13 C14 1.370(6) . ?
C13 C18 1.399(6) . ?
C14 C15 1.389(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.370(7) . ?
C15 H15 0.9400 . ?
C16 C17 1.369(7) . ?
C16 H16 0.9400 . ?
C17 C18 1.377(6) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.520(7) . ?
C19 C21 1.533(6) . ?
C19 C22 1.547(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.413(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C27 1.405(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C27 1.397(12) 2_655 ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Th1 N3 133.02(14) 2 . ?
N3 Th1 N1 86.94(10) 2 . ?
N3 Th1 N1 60.41(10) . . ?
N3 Th1 N1 60.41(10) 2 2 ?
N3 Th1 N1 86.95(10) . 2 ?
N1 Th1 N1 93.34(15) . 2 ?
N3 Th1 N4 52.24(11) 2 2 ?
N3 Th1 N4 141.27(11) . 2 ?
N1 Th1 N4 84.48(10) . 2 ?
N1 Th1 N4 112.65(9) 2 2 ?
N3 Th1 N4 141.27(11) 2 . ?
N3 Th1 N4 52.24(11) . . ?
N1 Th1 N4 112.65(9) . . ?
N1 Th1 N4 84.48(10) 2 . ?
N4 Th1 N4 155.69(15) 2 . ?
N3 Th1 Cl1 133.33(8) 2 2 ?
N3 Th1 Cl1 82.99(8) . 2 ?
N1 Th1 Cl1 90.04(8) . 2 ?
N1 Th1 Cl1 166.08(6) 2 2 ?
N4 Th1 Cl1 81.10(8) 2 2 ?
N4 Th1 Cl1 81.76(8) . 2 ?
N3 Th1 Cl1 82.99(8) 2 . ?
N3 Th1 Cl1 133.33(8) . . ?
N1 Th1 Cl1 166.08(6) . . ?
N1 Th1 Cl1 90.04(8) 2 . ?
N4 Th1 Cl1 81.76(8) 2 . ?
N4 Th1 Cl1 81.10(8) . . ?
Cl1 Th1 Cl1 89.90(5) 2 . ?
N3 Th1 C12 27.91(10) 2 2 ?
N3 Th1 C12 152.82(10) . 2 ?
N1 Th1 C12 93.54(9) . 2 ?
N1 Th1 C12 87.05(9) 2 2 ?
N4 Th1 C12 26.76(9) 2 2 ?
N4 Th1 C12 152.84(9) . 2 ?
Cl1 Th1 C12 106.24(7) 2 2 ?
Cl1 Th1 C12 73.14(7) . 2 ?
N3 Th1 C12 152.82(10) 2 . ?
N3 Th1 C12 27.91(10) . . ?
N1 Th1 C12 87.05(9) . . ?
N1 Th1 C12 93.54(9) 2 . ?
N4 Th1 C12 152.84(9) 2 . ?
N4 Th1 C12 26.76(9) . . ?
Cl1 Th1 C12 73.14(7) 2 . ?
Cl1 Th1 C12 106.23(7) . . ?
C12 Th1 C12 179.15(14) 2 . ?
N3 Th1 Si1 29.57(8) 2 2 ?
N3 Th1 Si1 116.38(8) . 2 ?
N1 Th1 Si1 96.57(7) . 2 ?
N1 Th1 Si1 32.13(6) 2 2 ?
N4 Th1 Si1 81.11(8) 2 2 ?
N4 Th1 Si1 112.29(8) . 2 ?
Cl1 Th1 Si1 160.32(3) 2 2 ?
Cl1 Th1 Si1 79.27(3) . 2 ?
C12 Th1 Si1 54.99(7) 2 2 ?
C12 Th1 Si1 125.57(7) . 2 ?
N3 Th1 Si1 116.38(8) 2 . ?
N3 Th1 Si1 29.57(8) . . ?
N1 Th1 Si1 32.13(6) . . ?
N1 Th1 Si1 96.57(7) 2 . ?
N4 Th1 Si1 112.29(8) 2 . ?
N4 Th1 Si1 81.11(7) . . ?
Cl1 Th1 Si1 79.27(3) 2 . ?
Cl1 Th1 Si1 160.31(3) . . ?
C12 Th1 Si1 125.57(7) 2 . ?
C12 Th1 Si1 54.99(7) . . ?
Si1 Th1 Si1 115.49(4) 2 . ?
C1 N1 Si1 126.8(3) . . ?
C1 N1 Th1 136.4(3) . . ?
Si1 N1 Th1 96.27(13) . . ?
C1 N2 C2 131.8(4) . . ?
C1 N2 H2 114.1 . . ?
C2 N2 H2 114.1 . . ?
C12 N3 Si1 139.5(3) . . ?
C12 N3 Th1 97.4(2) . . ?
Si1 N3 Th1 107.22(15) . . ?
C12 N4 C19 126.7(3) . . ?
C12 N4 Th1 88.0(2) . . ?
C19 N4 Th1 139.7(3) . . ?
N3 Si1 N1 92.50(16) . . ?
N3 Si1 C23 114.68(19) . . ?
N1 Si1 C23 113.9(2) . . ?
N3 Si1 C24 109.88(19) . . ?
N1 Si1 C24 113.99(19) . . ?
C23 Si1 C24 110.8(2) . . ?
N3 Si1 Th1 43.21(11) . . ?
N1 Si1 Th1 51.60(11) . . ?
C23 Si1 Th1 114.67(15) . . ?
C24 Si1 Th1 134.04(17) . . ?
N1 C1 N2 119.6(4) . . ?
N1 C1 C6 119.8(4) . . ?
N2 C1 C6 120.6(4) . . ?
C3 C2 N2 111.1(4) . . ?
C3 C2 C4 112.0(5) . . ?
N2 C2 C4 111.0(4) . . ?
C3 C2 C5 109.2(5) . . ?
N2 C2 C5 104.6(4) . . ?
C4 C2 C5 108.7(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 119.2(5) . . ?
C11 C6 C1 119.5(4) . . ?
C7 C6 C1 121.2(5) . . ?
C6 C7 C8 119.4(6) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.5(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C6 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
N4 C12 N3 112.2(4) . . ?
N4 C12 C13 129.2(3) . . ?
N3 C12 C13 118.3(3) . . ?
N4 C12 Th1 65.2(2) . . ?
N3 C12 Th1 54.7(2) . . ?
C13 C12 Th1 147.3(3) . . ?
C14 C13 C18 118.8(4) . . ?
C14 C13 C12 121.1(4) . . ?
C18 C13 C12 120.0(4) . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.1(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 119.9(5) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
N4 C19 C20 111.4(4) . . ?
N4 C19 C21 104.4(4) . . ?
C20 C19 C21 110.7(4) . . ?
N4 C19 C22 114.0(4) . . ?
C20 C19 C22 108.7(4) . . ?
C21 C19 C22 107.6(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C25 113(2) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C27 C27 C26 130.7(19) 2_655 . ?
C27 C27 H27A 104.6 2_655 . ?
C26 C27 H27A 104.6 . . ?
C27 C27 H27B 104.6 2_655 . ?
C26 C27 H27B 104.6 . . ?
H27A C27 H27B 105.7 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.104

_database_code_depnum_ccdc_archive 'CCDC 1001486'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_moris347

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            moris347
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H55 Cl3 N6 Si2 U'
_chemical_formula_weight         984.43

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'
Cl Cl 0.1484 0.1585 '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'
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   'P 21/c'

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

_cell_length_a                   19.5150(4)
_cell_length_b                   10.5640(2)
_cell_length_c                   22.4540(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.1960(9)
_cell_angle_gamma                90.00
_cell_volume                     4371.66(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    10426
_cell_measurement_theta_min      0.96
_cell_measurement_theta_max      28.69

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    3.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  -0.788
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_process_details   
;
'HKL Scalepack (Otwinowski & Minor 1997)'
;
_exptl_special_details           
; 
 ?
;

_diffrn_ambient_temperature      240(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  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 01s
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7747
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         25.05
_reflns_number_total             7747
_reflns_number_gt                5803
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius, 2006)'
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0339P)²+3.8540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7747
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.264826(9) 0.242969(15) 0.354608(7) 0.02769(7) Uani 1 1 d . . .
Si1 Si 0.19765(7) 0.51705(11) 0.40946(6) 0.0307(3) Uani 1 1 d . . .
Si2 Si 0.32579(7) 0.47288(12) 0.28343(6) 0.0358(3) Uani 1 1 d . . .
Cl1 Cl 0.14687(8) 0.21018(14) 0.25735(6) 0.0561(4) Uani 1 1 d . . .
Cl2 Cl 0.31112(8) 0.03891(13) 0.30969(8) 0.0666(4) Uani 1 1 d . . .
Cl3 Cl 0.36810(7) 0.21374(16) 0.46424(6) 0.0613(4) Uani 1 1 d . . .
N1 N 0.1956(2) 0.1477(3) 0.41860(16) 0.0325(9) Uani 1 1 d . . .
N2 N 0.2061(2) 0.3576(3) 0.41334(16) 0.0335(9) Uani 1 1 d . . .
N3 N 0.1496(2) 0.5519(3) 0.32747(16) 0.0306(8) Uani 1 1 d . . .
N4 N 0.24771(19) 0.4621(3) 0.30614(16) 0.0295(8) Uani 1 1 d . . .
N5 N 0.3696(2) 0.3469(3) 0.33126(17) 0.0336(9) Uani 1 1 d . . .
N6 N 0.4606(2) 0.1995(4) 0.36621(19) 0.0412(10) Uani 1 1 d . . .
H6 H 0.4255 0.1323 0.3558 0.049 Uiso 1 1 d R . .
C1 C 0.1844(3) 0.0218(4) 0.4426(2) 0.0415(12) Uani 1 1 d . . .
C2 C 0.2060(4) -0.0705(5) 0.4008(3) 0.078(2) Uani 1 1 d . . .
H2A H 0.2000 -0.1559 0.4129 0.093 Uiso 1 1 d R . .
H2B H 0.2556 -0.0570 0.4037 0.093 Uiso 1 1 d R . .
H2C H 0.1751 -0.0565 0.3582 0.093 Uiso 1 1 d R . .
C3 C 0.2337(3) 0.0053(5) 0.5107(3) 0.0703(19) Uani 1 1 d . . .
H3A H 0.2265 -0.0766 0.5262 0.084 Uiso 1 1 d R . .
H3B H 0.2228 0.0697 0.5364 0.084 Uiso 1 1 d R . .
H3C H 0.2832 0.0135 0.5123 0.084 Uiso 1 1 d R . .
C4 C 0.1061(3) -0.0033(5) 0.4380(3) 0.0535(14) Uani 1 1 d . . .
H4A H 0.1019 -0.0864 0.4538 0.064 Uiso 1 1 d R . .
H4B H 0.0751 0.0029 0.3949 0.064 Uiso 1 1 d R . .
H4C H 0.0919 0.0588 0.4629 0.064 Uiso 1 1 d R . .
C5 C 0.1863(2) 0.2577(4) 0.43956(17) 0.0282(10) Uani 1 1 d . . .
C6 C 0.1521(3) 0.2826(4) 0.4915(2) 0.0356(11) Uani 1 1 d . . .
C7 C 0.1981(3) 0.3101(5) 0.5516(2) 0.0531(15) Uani 1 1 d . . .
H7 H 0.2495 0.3059 0.5594 0.064 Uiso 1 1 d R . .
C8 C 0.1693(5) 0.3384(6) 0.5985(3) 0.076(2) Uani 1 1 d . . .
H8 H 0.2003 0.3571 0.6405 0.091 Uiso 1 1 d R . .
C9 C 0.0962(5) 0.3408(6) 0.5861(3) 0.084(2) Uani 1 1 d . . .
H9 H 0.0765 0.3595 0.6191 0.101 Uiso 1 1 d R . .
C10 C 0.0504(4) 0.3166(6) 0.5267(3) 0.076(2) Uani 1 1 d . . .
H10 H -0.0011 0.3211 0.5177 0.091 Uiso 1 1 d R . .
C11 C 0.0775(3) 0.2862(5) 0.4790(3) 0.0503(14) Uani 1 1 d . . .
H11 H 0.0459 0.2675 0.4372 0.060 Uiso 1 1 d R . .
C12 C 0.1541(3) 0.5883(4) 0.4646(2) 0.0416(12) Uani 1 1 d . . .
H12A H 0.1819 0.5669 0.5073 0.050 Uiso 1 1 d R . .
H12B H 0.1057 0.5560 0.4549 0.050 Uiso 1 1 d R . .
H12C H 0.1524 0.6787 0.4598 0.050 Uiso 1 1 d R . .
C13 C 0.2888(3) 0.5920(5) 0.4334(2) 0.0446(13) Uani 1 1 d . . .
H13A H 0.3152 0.5604 0.4072 0.053 Uiso 1 1 d R . .
H13B H 0.3147 0.5721 0.4767 0.053 Uiso 1 1 d R . .
H13C H 0.2835 0.6821 0.4285 0.053 Uiso 1 1 d R . .
C14 C 0.0682(2) 0.5750(4) 0.3022(2) 0.0355(11) Uani 1 1 d . . .
C15 C 0.0511(3) 0.7071(5) 0.3210(2) 0.0493(14) Uani 1 1 d . . .
H15A H -0.0003 0.7212 0.3049 0.059 Uiso 1 1 d R . .
H15B H 0.0753 0.7697 0.3041 0.059 Uiso 1 1 d R . .
H15C H 0.0677 0.7131 0.3661 0.059 Uiso 1 1 d R . .
C16 C 0.0332(3) 0.4715(5) 0.3304(2) 0.0457(13) Uani 1 1 d . . .
H16A H -0.0186 0.4820 0.3157 0.055 Uiso 1 1 d R . .
H16B H 0.0512 0.4781 0.3755 0.055 Uiso 1 1 d R . .
H16C H 0.0451 0.3897 0.3179 0.055 Uiso 1 1 d R . .
C17 C 0.0338(3) 0.5617(5) 0.2307(2) 0.0522(14) Uani 1 1 d . . .
H17A H -0.0175 0.5773 0.2182 0.063 Uiso 1 1 d R . .
H17B H 0.0422 0.4777 0.2184 0.063 Uiso 1 1 d R . .
H17C H 0.0559 0.6220 0.2107 0.063 Uiso 1 1 d R . .
C18 C 0.1922(2) 0.5379(4) 0.29003(19) 0.0298(10) Uani 1 1 d . . .
C19 C 0.1775(3) 0.6212(5) 0.2329(2) 0.0381(12) Uani 1 1 d . . .
C20 C 0.1598(3) 0.5719(6) 0.1727(2) 0.0547(15) Uani 1 1 d . . .
H20 H 0.1572 0.4816 0.1674 0.066 Uiso 1 1 d R . .
C21 C 0.1461(4) 0.6542(8) 0.1217(3) 0.079(2) Uani 1 1 d . . .
H21 H 0.1326 0.6241 0.0791 0.095 Uiso 1 1 d R . .
C22 C 0.1514(4) 0.7823(8) 0.1316(3) 0.087(2) Uani 1 1 d . . .
H22 H 0.1407 0.8379 0.0959 0.104 Uiso 1 1 d R . .
C23 C 0.1708(4) 0.8315(6) 0.1906(3) 0.0700(18) Uani 1 1 d . . .
H23 H 0.1779 0.9208 0.1979 0.084 Uiso 1 1 d R . .
C24 C 0.1824(3) 0.7519(4) 0.2417(2) 0.0462(13) Uani 1 1 d . . .
H24 H 0.1932 0.7855 0.2835 0.055 Uiso 1 1 d R . .
C25 C 0.3667(3) 0.6327(5) 0.2993(3) 0.0588(15) Uani 1 1 d . . .
H25A H 0.3750 0.6632 0.2620 0.071 Uiso 1 1 d R . .
H25B H 0.4121 0.6278 0.3332 0.071 Uiso 1 1 d R . .
H25C H 0.3348 0.6896 0.3108 0.071 Uiso 1 1 d R . .
C26 C 0.3130(3) 0.4240(5) 0.2011(2) 0.0537(15) Uani 1 1 d . . .
H26A H 0.3304 0.4897 0.1802 0.064 Uiso 1 1 d R . .
H26B H 0.2623 0.4101 0.1794 0.064 Uiso 1 1 d R . .
H26C H 0.3393 0.3473 0.2010 0.064 Uiso 1 1 d R . .
C27 C 0.4392(3) 0.3170(5) 0.3479(2) 0.0342(11) Uani 1 1 d . . .
C28 C 0.4949(3) 0.4124(5) 0.3451(2) 0.0449(13) Uani 1 1 d . . .
C29 C 0.5179(3) 0.4152(6) 0.2936(3) 0.0625(17) Uani 1 1 d . . .
H29 H 0.4993 0.3539 0.2607 0.075 Uiso 1 1 d R . .
C30 C 0.5672(4) 0.5068(9) 0.2899(4) 0.101(3) Uani 1 1 d . . .
H30 H 0.5837 0.5098 0.2541 0.121 Uiso 1 1 d R . .
C31 C 0.5921(5) 0.5915(10) 0.3369(5) 0.125(4) Uani 1 1 d . . .
H31 H 0.6268 0.6551 0.3357 0.150 Uiso 1 1 d R . .
C32 C 0.5696(5) 0.5908(8) 0.3884(4) 0.106(3) Uani 1 1 d . . .
H32 H 0.5867 0.6525 0.4213 0.127 Uiso 1 1 d R . .
C33 C 0.5196(3) 0.4998(6) 0.3927(3) 0.0670(18) Uani 1 1 d . . .
H33 H 0.5024 0.4974 0.4281 0.080 Uiso 1 1 d R . .
C34 C 0.5336(3) 0.1443(5) 0.4020(2) 0.0509(14) Uani 1 1 d . . .
C35 C 0.5893(4) 0.1657(8) 0.3697(3) 0.095(3) Uani 1 1 d . . .
H35A H 0.6351 0.1304 0.3945 0.114 Uiso 1 1 d R . .
H35B H 0.5947 0.2550 0.3646 0.114 Uiso 1 1 d R . .
H35C H 0.5731 0.1257 0.3290 0.114 Uiso 1 1 d R . .
C36 C 0.5184(4) 0.0043(6) 0.4042(3) 0.087(2) Uani 1 1 d . . .
H36A H 0.5621 -0.0407 0.4265 0.104 Uiso 1 1 d R . .
H36B H 0.4996 -0.0268 0.3617 0.104 Uiso 1 1 d R . .
H36C H 0.4831 -0.0084 0.4249 0.104 Uiso 1 1 d R . .
C37 C 0.5596(3) 0.1971(7) 0.4682(3) 0.079(2) Uani 1 1 d . . .
H37A H 0.6065 0.1631 0.4912 0.094 Uiso 1 1 d R . .
H37B H 0.5260 0.1768 0.4899 0.094 Uiso 1 1 d R . .
H37C H 0.5630 0.2874 0.4652 0.094 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N2 2.349(4) . ?
U1 N1 2.486(4) . ?
U1 N5 2.523(4) . ?
U1 N4 2.533(3) . ?
U1 Cl1 2.6233(12) . ?
U1 Cl3 2.6372(12) . ?
U1 Cl2 2.6608(13) . ?
U1 C5 2.817(4) . ?
U1 Si2 3.3345(13) . ?
Si1 N2 1.691(4) . ?
Si1 N3 1.808(4) . ?
Si1 C13 1.857(5) . ?
Si1 C12 1.874(5) . ?
Si2 N5 1.747(4) . ?
Si2 N4 1.762(4) . ?
Si2 C25 1.852(5) . ?
Si2 C26 1.856(5) . ?
N1 C5 1.289(5) . ?
N1 C1 1.478(6) . ?
N2 C5 1.327(5) . ?
N3 C18 1.370(6) . ?
N3 C14 1.520(6) . ?
N4 C18 1.300(5) . ?
N5 C27 1.322(6) . ?
N6 C27 1.331(6) . ?
N6 C34 1.505(6) . ?
N6 H6 0.9599 . ?
C1 C2 1.507(7) . ?
C1 C4 1.521(7) . ?
C1 C3 1.524(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9601 . ?
C3 H3A 0.9601 . ?
C3 H3B 0.9601 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9599 . ?
C5 C6 1.545(6) . ?
C6 C7 1.384(7) . ?
C6 C11 1.389(7) . ?
C7 C8 1.380(8) . ?
C7 H7 0.9599 . ?
C8 C9 1.360(10) . ?
C8 H8 0.9600 . ?
C9 C10 1.364(10) . ?
C9 H9 0.9599 . ?
C10 C11 1.379(8) . ?
C10 H10 0.9601 . ?
C11 H11 0.9600 . ?
C12 H12A 0.9602 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9601 . ?
C13 H13A 0.9599 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.526(6) . ?
C14 C17 1.528(6) . ?
C14 C16 1.534(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9601 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9601 . ?
C17 H17B 0.9599 . ?
C17 H17C 0.9600 . ?
C18 C19 1.503(6) . ?
C19 C20 1.383(7) . ?
C19 C24 1.394(6) . ?
C20 C21 1.391(8) . ?
C20 H20 0.9600 . ?
C21 C22 1.370(10) . ?
C21 H21 0.9600 . ?
C22 C23 1.356(9) . ?
C22 H22 0.9600 . ?
C23 C24 1.379(7) . ?
C23 H23 0.9600 . ?
C24 H24 0.9600 . ?
C25 H25A 0.9599 . ?
C25 H25B 0.9601 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9598 . ?
C26 H26B 0.9601 . ?
C26 H26C 0.9600 . ?
C27 C28 1.499(7) . ?
C28 C29 1.373(7) . ?
C28 C33 1.374(7) . ?
C29 C30 1.386(9) . ?
C29 H29 0.9601 . ?
C30 C31 1.348(12) . ?
C30 H30 0.9599 . ?
C31 C32 1.365(12) . ?
C31 H31 0.9600 . ?
C32 C33 1.395(9) . ?
C32 H32 0.9600 . ?
C33 H33 0.9599 . ?
C34 C35 1.508(8) . ?
C34 C37 1.511(8) . ?
C34 C36 1.513(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9601 . ?
C35 H35C 0.9601 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9601 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9602 . ?
C37 H37B 0.9602 . ?
C37 H37C 0.9600 . ?

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 U1 N1 54.95(13) . . ?
N2 U1 N5 118.10(13) . . ?
N1 U1 N5 158.11(12) . . ?
N2 U1 N4 75.53(12) . . ?
N1 U1 N4 126.75(12) . . ?
N5 U1 N4 60.96(11) . . ?
N2 U1 Cl1 94.51(10) . . ?
N1 U1 Cl1 86.15(9) . . ?
N5 U1 Cl1 115.70(9) . . ?
N4 U1 Cl1 78.89(8) . . ?
N2 U1 Cl3 84.30(9) . . ?
N1 U1 Cl3 78.86(9) . . ?
N5 U1 Cl3 79.75(9) . . ?
N4 U1 Cl3 117.41(9) . . ?
Cl1 U1 Cl3 162.50(5) . . ?
N2 U1 Cl2 156.94(10) . . ?
N1 U1 Cl2 102.00(9) . . ?
N5 U1 Cl2 82.77(9) . . ?
N4 U1 Cl2 126.21(9) . . ?
Cl1 U1 Cl2 83.79(5) . . ?
Cl3 U1 Cl2 90.49(5) . . ?
N2 U1 C5 27.93(12) . . ?
N1 U1 C5 27.22(11) . . ?
N5 U1 C5 140.84(12) . . ?
N4 U1 C5 102.49(11) . . ?
Cl1 U1 C5 92.70(9) . . ?
Cl3 U1 C5 78.08(9) . . ?
Cl2 U1 C5 129.02(9) . . ?
N2 U1 Si2 102.15(9) . . ?
N1 U1 Si2 156.82(9) . . ?
N5 U1 Si2 30.94(8) . . ?
N4 U1 Si2 31.33(9) . . ?
Cl1 U1 Si2 92.91(4) . . ?
Cl3 U1 Si2 104.43(4) . . ?
Cl2 U1 Si2 100.91(4) . . ?
C5 U1 Si2 130.07(9) . . ?
N2 Si1 N3 105.33(17) . . ?
N2 Si1 C13 110.0(2) . . ?
N3 Si1 C13 109.5(2) . . ?
N2 Si1 C12 115.0(2) . . ?
N3 Si1 C12 113.3(2) . . ?
C13 Si1 C12 103.7(2) . . ?
N5 Si2 N4 93.90(17) . . ?
N5 Si2 C25 118.9(2) . . ?
N4 Si2 C25 111.2(2) . . ?
N5 Si2 C26 106.2(2) . . ?
N4 Si2 C26 115.1(2) . . ?
C25 Si2 C26 110.7(3) . . ?
N5 Si2 U1 47.95(13) . . ?
N4 Si2 U1 48.35(11) . . ?
C25 Si2 U1 140.43(19) . . ?
C26 Si2 U1 108.82(18) . . ?
C5 N1 C1 128.5(4) . . ?
C5 N1 U1 90.8(3) . . ?
C1 N1 U1 138.5(3) . . ?
C5 N2 Si1 141.1(3) . . ?
C5 N2 U1 96.1(3) . . ?
Si1 N2 U1 122.79(19) . . ?
C18 N3 C14 123.9(3) . . ?
C18 N3 Si1 112.8(3) . . ?
C14 N3 Si1 122.8(3) . . ?
C18 N4 Si2 126.9(3) . . ?
C18 N4 U1 131.5(3) . . ?
Si2 N4 U1 100.32(16) . . ?
C27 N5 Si2 127.3(3) . . ?
C27 N5 U1 131.6(3) . . ?
Si2 N5 U1 101.11(17) . . ?
C27 N6 C34 132.3(4) . . ?
C27 N6 H6 119.2 . . ?
C34 N6 H6 108.5 . . ?
N1 C1 C2 104.5(4) . . ?
N1 C1 C4 113.4(4) . . ?
C2 C1 C4 108.9(5) . . ?
N1 C1 C3 110.5(4) . . ?
C2 C1 C3 109.7(5) . . ?
C4 C1 C3 109.7(4) . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 108.0 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 110.4 . . ?
C1 C3 H3B 109.2 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 108.8 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.9 . . ?
C1 C4 H4B 110.1 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 108.4 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 N2 117.3(4) . . ?
N1 C5 C6 125.2(4) . . ?
N2 C5 C6 117.4(4) . . ?
N1 C5 U1 61.9(2) . . ?
N2 C5 U1 56.0(2) . . ?
C6 C5 U1 170.7(3) . . ?
C7 C6 C11 119.5(5) . . ?
C7 C6 C5 118.0(5) . . ?
C11 C6 C5 122.4(4) . . ?
C8 C7 C6 119.5(6) . . ?
C8 C7 H7 122.3 . . ?
C6 C7 H7 118.2 . . ?
C9 C8 C7 120.8(6) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C10 120.1(6) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 120.5(7) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 119.6(6) . . ?
C10 C11 H11 121.4 . . ?
C6 C11 H11 119.0 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.3 . . ?
Si1 C13 H13B 109.6 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 109.9(4) . . ?
N3 C14 C17 115.0(4) . . ?
C15 C14 C17 108.3(4) . . ?
N3 C14 C16 106.5(4) . . ?
C15 C14 C16 111.7(4) . . ?
C17 C14 C16 105.4(4) . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 108.9 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.7 . . ?
C14 C16 H16B 109.0 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.7 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 110.4 . . ?
C14 C17 H17B 109.3 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 108.7 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 N3 120.9(4) . . ?
N4 C18 C19 120.4(4) . . ?
N3 C18 C19 118.4(4) . . ?
C20 C19 C24 119.7(5) . . ?
C20 C19 C18 122.1(5) . . ?
C24 C19 C18 118.3(4) . . ?
C19 C20 C21 119.2(6) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 122.2 . . ?
C22 C21 C20 120.0(6) . . ?
C22 C21 H21 118.1 . . ?
C20 C21 H21 121.9 . . ?
C23 C22 C21 121.2(6) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 119.8(6) . . ?
C22 C23 H23 121.4 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C19 120.0(5) . . ?
C23 C24 H24 120.8 . . ?
C19 C24 H24 119.2 . . ?
Si2 C25 H25A 108.8 . . ?
Si2 C25 H25B 109.4 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 110.2 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.4 . . ?
Si2 C26 H26B 109.1 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.9 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 N6 119.9(4) . . ?
N5 C27 C28 121.2(4) . . ?
N6 C27 C28 118.8(4) . . ?
C29 C28 C33 120.8(6) . . ?
C29 C28 C27 119.6(5) . . ?
C33 C28 C27 119.6(5) . . ?
C28 C29 C30 119.5(7) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 121.2 . . ?
C31 C30 C29 119.7(8) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 121.7(8) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 H31 117.0 . . ?
C31 C32 C33 119.3(8) . . ?
C31 C32 H32 121.4 . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C32 119.0(7) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 121.3 . . ?
N6 C34 C35 113.0(4) . . ?
N6 C34 C37 109.5(4) . . ?
C35 C34 C37 110.9(6) . . ?
N6 C34 C36 103.6(5) . . ?
C35 C34 C36 110.0(6) . . ?
C37 C34 C36 109.6(5) . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.1 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 110.5 . . ?
C34 C36 H36B 108.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.4 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 110.0 . . ?
C34 C37 H37B 110.6 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 107.8 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.099

_database_code_depnum_ccdc_archive 'CCDC 1001487'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Moris-350

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Moris-350(Sara)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H84 Cl2 N8 O4 Si2 Th2'
_chemical_formula_weight         1596.53

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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                   10.9649(6)
_cell_length_b                   12.6366(7)
_cell_length_c                   12.9693(7)
_cell_angle_alpha                97.368(2)
_cell_angle_beta                 104.184(2)
_cell_angle_gamma                98.750(2)
_cell_volume                     1696.07(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    203
_cell_measurement_theta_min      2.095
_cell_measurement_theta_max      23.882

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             786
_exptl_absorpt_coefficient_mu    4.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      250(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 APEX2 DUO'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 8.3333
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62495
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0176
_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       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5981
_reflns_number_gt                5633
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2011.3.0.0'
_computing_cell_refinement       'APEX2 v2011.2-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury  2.4'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0588P)²+12.2244P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5981
_refine_ls_number_parameters     349
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.062
_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
Th1 Th 0.40562(2) 1.012908(18) 0.140182(18) 0.02963(10) Uani 1 1 d . . .
Cl1 Cl 0.54793(17) 0.88554(14) 0.03469(14) 0.0397(4) Uani 1 1 d . . .
Si1 Si 0.27919(18) 0.89920(16) 0.31337(16) 0.0368(4) Uani 1 1 d . . .
O1 O 0.5480(5) 1.0883(4) 0.2273(4) 0.0441(12) Uani 1 1 d . . .
O2 O 0.2690(5) 0.9350(4) 0.0479(4) 0.0365(10) Uani 1 1 d . . .
N1 N 0.2741(5) 1.1536(4) 0.1757(5) 0.0331(12) Uani 1 1 d . . .
N2 N 0.2945(6) 1.0213(5) 0.2717(5) 0.0360(12) Uani 1 1 d . . .
N3 N 0.4071(5) 0.8641(4) 0.2638(5) 0.0330(12) Uani 1 1 d . . .
N4 N 0.5780(7) 0.7823(6) 0.2593(7) 0.059(2) Uani 1 1 d . . .
C1 C 0.2242(6) 1.0949(5) 0.2361(5) 0.0316(14) Uani 1 1 d . . .
C2 C 0.2306(7) 1.2499(6) 0.1348(6) 0.0404(16) Uani 1 1 d . . .
C3 C 0.3512(8) 1.3236(6) 0.1284(7) 0.0511(19) Uani 1 1 d . . .
H3A H 0.4090 1.3473 0.2002 0.077 Uiso 1 1 calc R . .
H3B H 0.3282 1.3864 0.0981 0.077 Uiso 1 1 calc R . .
H3C H 0.3931 1.2839 0.0827 0.077 Uiso 1 1 calc R . .
C4 C 0.1365(9) 1.2143(8) 0.0231(7) 0.060(2) Uani 1 1 d . . .
H4A H 0.1751 1.1726 -0.0239 0.090 Uiso 1 1 calc R . .
H4B H 0.1155 1.2779 -0.0066 0.090 Uiso 1 1 calc R . .
H4C H 0.0591 1.1696 0.0289 0.090 Uiso 1 1 calc R . .
C5 C 0.1708(10) 1.3145(7) 0.2107(9) 0.065(3) Uani 1 1 d . . .
H5A H 0.0880 1.2733 0.2091 0.098 Uiso 1 1 calc R . .
H5B H 0.1599 1.3833 0.1874 0.098 Uiso 1 1 calc R . .
H5C H 0.2266 1.3281 0.2836 0.098 Uiso 1 1 calc R . .
C6 C 0.0996(7) 1.0937(6) 0.2647(6) 0.0362(15) Uani 1 1 d . . .
C7 C 0.0989(8) 1.1157(7) 0.3720(6) 0.051(2) Uani 1 1 d . . .
H7 H 0.1768 1.1364 0.4263 0.061 Uiso 1 1 calc R . .
C8 C -0.0170(9) 1.1071(10) 0.3994(7) 0.067(3) Uani 1 1 d . . .
H8 H -0.0169 1.1219 0.4724 0.081 Uiso 1 1 calc R . .
C9 C -0.1311(9) 1.0773(9) 0.3208(8) 0.063(2) Uani 1 1 d . . .
H9 H -0.2091 1.0742 0.3394 0.075 Uiso 1 1 calc R . .
C10 C -0.1305(7) 1.0522(8) 0.2152(7) 0.052(2) Uani 1 1 d . . .
H10 H -0.2085 1.0288 0.1614 0.062 Uiso 1 1 calc R . .
C11 C -0.0164(7) 1.0607(6) 0.1868(6) 0.0414(16) Uani 1 1 d . . .
H11 H -0.0176 1.0438 0.1138 0.050 Uiso 1 1 calc R . .
C12 C 0.1249(9) 0.8063(8) 0.2412(10) 0.072(3) Uani 1 1 d . . .
H12A H 0.0546 0.8371 0.2575 0.107 Uiso 1 1 calc R . .
H12B H 0.1244 0.7363 0.2645 0.107 Uiso 1 1 calc R . .
H12C H 0.1153 0.7970 0.1641 0.107 Uiso 1 1 calc R . .
C13 C 0.2997(10) 0.9156(8) 0.4616(7) 0.062(3) Uani 1 1 d . . .
H13A H 0.3850 0.9562 0.4992 0.094 Uiso 1 1 calc R . .
H13B H 0.2887 0.8446 0.4826 0.094 Uiso 1 1 calc R . .
H13C H 0.2363 0.9546 0.4802 0.094 Uiso 1 1 calc R . .
C14 C 0.4766(6) 0.7936(6) 0.2955(6) 0.0352(14) Uani 1 1 d . . .
C15 C 0.4481(7) 0.7289(5) 0.3788(6) 0.0348(14) Uani 1 1 d . . .
C16 C 0.3538(8) 0.6363(7) 0.3505(7) 0.0493(19) Uani 1 1 d . . .
H16 H 0.3074 0.6114 0.2780 0.059 Uiso 1 1 calc R . .
C17 C 0.3283(11) 0.5802(8) 0.4314(9) 0.069(3) Uani 1 1 d . . .
H17 H 0.2664 0.5158 0.4135 0.082 Uiso 1 1 calc R . .
C18 C 0.3942(12) 0.6198(9) 0.5373(8) 0.071(3) Uani 1 1 d . . .
H18 H 0.3762 0.5821 0.5915 0.085 Uiso 1 1 calc R . .
C19 C 0.4852(10) 0.7124(8) 0.5656(7) 0.061(2) Uani 1 1 d . . .
H19 H 0.5282 0.7390 0.6386 0.074 Uiso 1 1 calc R . .
C20 C 0.5138(8) 0.7670(6) 0.4866(6) 0.0451(17) Uani 1 1 d . . .
H20 H 0.5778 0.8301 0.5055 0.054 Uiso 1 1 calc R . .
C21 C 0.6571(8) 0.6947(7) 0.2595(7) 0.049(2) Uani 1 1 d . . .
C22 C 0.7027(16) 0.6626(14) 0.3676(11) 0.126(7) Uani 1 1 d . . .
H22A H 0.6389 0.6049 0.3765 0.189 Uiso 1 1 calc R . .
H22B H 0.7159 0.7249 0.4240 0.189 Uiso 1 1 calc R . .
H22C H 0.7828 0.6373 0.3723 0.189 Uiso 1 1 calc R . .
C23 C 0.7711(14) 0.7417(13) 0.2276(18) 0.151(9) Uani 1 1 d . . .
H23A H 0.8248 0.6879 0.2232 0.226 Uiso 1 1 calc R . .
H23B H 0.8191 0.8047 0.2808 0.226 Uiso 1 1 calc R . .
H23C H 0.7443 0.7634 0.1577 0.226 Uiso 1 1 calc R . .
C24 C 0.5829(15) 0.6004(13) 0.1815(17) 0.158(9) Uani 1 1 d . . .
H24A H 0.6381 0.5688 0.1433 0.237 Uiso 1 1 calc R . .
H24B H 0.5146 0.6220 0.1304 0.237 Uiso 1 1 calc R . .
H24C H 0.5463 0.5471 0.2186 0.237 Uiso 1 1 calc R . .
C25 C 0.1753(13) 0.5975(12) 0.8931(14) 0.183(11) Uani 1 1 d GD . .
C26 C 0.2318(11) 0.6751(8) 0.8436(18) 0.138(8) Uani 1 1 d G . .
H26 H 0.2959 0.7334 0.8855 0.165 Uiso 1 1 calc R . .
C27 C 0.1937(16) 0.6667(12) 0.7319(19) 0.199(14) Uani 1 1 d G . .
H27 H 0.2319 0.7192 0.6984 0.238 Uiso 1 1 calc R . .
C28 C 0.0990(17) 0.5806(16) 0.6699(14) 0.208(15) Uani 1 1 d G . .
H28 H 0.0731 0.5749 0.5944 0.250 Uiso 1 1 calc R . .
C29 C 0.0424(10) 0.5030(10) 0.7194(17) 0.197(15) Uani 1 1 d G . .
H29 H -0.0217 0.4447 0.6775 0.236 Uiso 1 1 calc R . .
C30 C 0.0806(12) 0.5114(8) 0.8311(17) 0.155(11) Uani 1 1 d G . .
H30 H 0.0423 0.4589 0.8646 0.185 Uiso 1 1 calc R . .
C31 C 0.212(3) 0.610(3) 1.0067(17) 0.234(17) Uani 1 1 d D . .
H31A H 0.1641 0.5498 1.0290 0.351 Uiso 1 1 calc R . .
H31B H 0.1933 0.6778 1.0374 0.351 Uiso 1 1 calc R . .
H31C H 0.3028 0.6103 1.0318 0.351 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 O2 1.737(5) . ?
Th1 O1 1.741(5) . ?
Th1 N2 2.327(5) . ?
Th1 N1 2.520(5) . ?
Th1 N3 2.623(5) . ?
Th1 C1 2.844(6) . ?
Th1 Cl1 2.8536(16) . ?
Th1 Cl1 2.8572(16) 2_675 ?
Th1 Si1 3.2831(18) . ?
Cl1 Th1 2.8572(16) 2_675 ?
Si1 N2 1.697(6) . ?
Si1 N3 1.771(5) . ?
Si1 C12 1.858(10) . ?
Si1 C13 1.860(8) . ?
N1 C1 1.304(9) . ?
N1 C2 1.486(8) . ?
N2 C1 1.351(8) . ?
N3 C14 1.300(9) . ?
N4 C14 1.328(9) . ?
N4 C21 1.506(9) . ?
C1 C6 1.498(9) . ?
C2 C3 1.523(11) . ?
C2 C4 1.524(11) . ?
C2 C5 1.530(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.385(10) . ?
C6 C11 1.384(10) . ?
C7 C8 1.394(12) . ?
C7 H7 0.9400 . ?
C8 C9 1.371(13) . ?
C8 H8 0.9400 . ?
C9 C10 1.368(13) . ?
C9 H9 0.9400 . ?
C10 C11 1.381(11) . ?
C10 H10 0.9400 . ?
C11 H11 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C15 1.500(9) . ?
C15 C16 1.381(11) . ?
C15 C20 1.390(10) . ?
C16 C17 1.399(12) . ?
C16 H16 0.9400 . ?
C17 C18 1.373(16) . ?
C17 H17 0.9400 . ?
C18 C19 1.362(15) . ?
C18 H18 0.9400 . ?
C19 C20 1.377(12) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C24 1.449(17) . ?
C21 C23 1.476(14) . ?
C21 C22 1.497(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C25 C31 1.410(16) . ?
C26 C27 1.3900 . ?
C26 H26 0.9400 . ?
C27 C28 1.3900 . ?
C27 H27 0.9400 . ?
C28 C29 1.3900 . ?
C28 H28 0.9400 . ?
C29 C30 1.3900 . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Th1 O1 176.4(2) . . ?
O2 Th1 N2 89.7(2) . . ?
O1 Th1 N2 93.7(2) . . ?
O2 Th1 N1 88.4(2) . . ?
O1 Th1 N1 94.5(2) . . ?
N2 Th1 N1 54.22(19) . . ?
O2 Th1 N3 90.2(2) . . ?
O1 Th1 N3 90.6(2) . . ?
N2 Th1 N3 60.26(18) . . ?
N1 Th1 N3 114.46(17) . . ?
O2 Th1 C1 83.0(2) . . ?
O1 Th1 C1 100.5(2) . . ?
N2 Th1 C1 28.08(19) . . ?
N1 Th1 C1 27.29(18) . . ?
N3 Th1 C1 87.65(17) . . ?
O2 Th1 Cl1 86.68(15) . . ?
O1 Th1 Cl1 89.94(16) . . ?
N2 Th1 Cl1 144.68(14) . . ?
N1 Th1 Cl1 160.31(13) . . ?
N3 Th1 Cl1 84.60(12) . . ?
C1 Th1 Cl1 167.10(15) . . ?
O2 Th1 Cl1 86.70(17) . 2_675 ?
O1 Th1 Cl1 91.23(19) . 2_675 ?
N2 Th1 Cl1 142.33(14) . 2_675 ?
N1 Th1 Cl1 88.18(13) . 2_675 ?
N3 Th1 Cl1 157.06(12) . 2_675 ?
C1 Th1 Cl1 114.44(13) . 2_675 ?
Cl1 Th1 Cl1 72.53(5) . 2_675 ?
O2 Th1 Si1 82.47(17) . . ?
O1 Th1 Si1 100.02(18) . . ?
N2 Th1 Si1 29.39(14) . . ?
N1 Th1 Si1 82.63(13) . . ?
N3 Th1 Si1 32.52(12) . . ?
C1 Th1 Si1 55.44(14) . . ?
Cl1 Th1 Si1 115.50(5) . . ?
Cl1 Th1 Si1 165.96(5) 2_675 . ?
Th1 Cl1 Th1 107.47(5) . 2_675 ?
N2 Si1 N3 92.1(3) . . ?
N2 Si1 C12 113.2(4) . . ?
N3 Si1 C12 111.5(4) . . ?
N2 Si1 C13 111.5(4) . . ?
N3 Si1 C13 117.9(4) . . ?
C12 Si1 C13 109.7(5) . . ?
N2 Si1 Th1 42.30(19) . . ?
N3 Si1 Th1 52.76(18) . . ?
C12 Si1 Th1 110.1(4) . . ?
C13 Si1 Th1 139.2(4) . . ?
C1 N1 C2 126.9(6) . . ?
C1 N1 Th1 90.3(4) . . ?
C2 N1 Th1 141.2(4) . . ?
C1 N2 Si1 141.1(5) . . ?
C1 N2 Th1 97.7(4) . . ?
Si1 N2 Th1 108.3(3) . . ?
C14 N3 Si1 126.5(5) . . ?
C14 N3 Th1 138.4(4) . . ?
Si1 N3 Th1 94.7(2) . . ?
C14 N4 C21 132.9(7) . . ?
N1 C1 N2 113.1(6) . . ?
N1 C1 C6 129.4(6) . . ?
N2 C1 C6 117.4(6) . . ?
N1 C1 Th1 62.4(3) . . ?
N2 C1 Th1 54.2(3) . . ?
C6 C1 Th1 157.0(5) . . ?
N1 C2 C3 105.6(6) . . ?
N1 C2 C4 109.7(6) . . ?
C3 C2 C4 110.4(7) . . ?
N1 C2 C5 113.2(6) . . ?
C3 C2 C5 107.5(7) . . ?
C4 C2 C5 110.3(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 118.6(7) . . ?
C7 C6 C1 119.9(6) . . ?
C11 C6 C1 121.2(6) . . ?
C6 C7 C8 120.1(8) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 120.5(8) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.5(8) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 120.7(8) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 120.7(7) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 N4 120.6(6) . . ?
N3 C14 C15 120.3(6) . . ?
N4 C14 C15 119.0(6) . . ?
C16 C15 C20 120.2(7) . . ?
C16 C15 C14 121.0(7) . . ?
C20 C15 C14 118.6(7) . . ?
C15 C16 C17 119.0(8) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 119.6(9) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 121.4(8) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.6(9) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C15 120.1(8) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C24 C21 C23 110.9(13) . . ?
C24 C21 C22 109.9(13) . . ?
C23 C21 C22 107.7(12) . . ?
C24 C21 N4 108.8(9) . . ?
C23 C21 N4 105.3(7) . . ?
C22 C21 N4 114.2(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C31 119.1(19) . . ?
C30 C25 C31 120.8(19) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.228
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.166

_database_code_depnum_ccdc_archive 'CCDC 1001488'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Moris-361

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Moris-362 (Sara)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H39 Cl4 N5 Si U'
_chemical_formula_weight         937.63

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'
Cl Cl 0.1484 0.1585 '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'
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   'C 2/c'

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

_cell_length_a                   12.2835(4)
_cell_length_b                   14.8751(5)
_cell_length_c                   23.0777(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3560(10)
_cell_angle_gamma                90.00
_cell_volume                     4209.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    120
_cell_measurement_theta_min      2.158
_cell_measurement_theta_max      19.826

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    4.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2717
_exptl_absorpt_correction_T_max  0.7106
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      250(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 APEX2 DUO'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27898
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         26.42
_reflns_number_total             4304
_reflns_number_gt                4058
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury  2.4'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0591P)²+23.2630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4304
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_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 0.0000 0.461046(19) 0.2500 0.03142(12) Uani 1 2 d S . .
Cl1 Cl 0.21488(13) 0.48292(12) 0.26182(8) 0.0493(4) Uani 1 1 d . . .
Si1 Si 0.0000 0.23849(15) 0.2500 0.0324(5) Uani 1 2 d S . .
Cl2 Cl 0.00930(18) 0.50643(15) 0.36022(8) 0.0610(5) Uani 1 1 d . . .
N3 N 0.0000 0.6444(5) 0.2500 0.061(2) Uani 1 2 d S . .
C1 C 0.1208(4) 0.3022(4) 0.1628(2) 0.0315(11) Uani 1 1 d . . .
N1 N 0.0620(4) 0.3186(3) 0.2074(2) 0.0306(10) Uani 1 1 d . . .
N2 N 0.1946(5) 0.3622(4) 0.1477(2) 0.0454(13) Uani 1 1 d . . .
C2 C 0.1080(4) 0.2174(4) 0.1292(2) 0.0287(11) Uani 1 1 d . . .
C3 C 0.1819(5) 0.1475(4) 0.1374(3) 0.0406(13) Uani 1 1 d . . .
H3 H 0.2415 0.1537 0.1638 0.049 Uiso 1 1 d R . .
C7 C 0.0194(5) 0.2066(4) 0.0906(3) 0.0384(13) Uani 1 1 d . . .
H7 H -0.0312 0.2528 0.0855 0.046 Uiso 1 1 d R . .
C6 C 0.0045(6) 0.1270(5) 0.0591(3) 0.0481(16) Uani 1 1 d . . .
H6 H -0.0549 0.1205 0.0325 0.058 Uiso 1 1 d R . .
C9 C 0.3029(11) 0.4674(7) 0.0995(5) 0.109(5) Uani 1 1 d . . .
H9A H 0.3439 0.4802 0.0663 0.131 Uiso 1 1 d R . .
H9B H 0.3497 0.4721 0.1342 0.131 Uiso 1 1 d R . .
H9C H 0.2441 0.5097 0.1012 0.131 Uiso 1 1 d R . .
C5 C 0.0785(7) 0.0582(5) 0.0678(3) 0.0515(17) Uani 1 1 d . . .
H5 H 0.0693 0.0046 0.0474 0.062 Uiso 1 1 d R . .
C4 C 0.1663(6) 0.0686(5) 0.1069(3) 0.0499(16) Uani 1 1 d . . .
H4 H 0.2163 0.0220 0.1128 0.060 Uiso 1 1 d R . .
C8 C 0.2551(7) 0.3730(5) 0.0936(3) 0.064(2) Uani 1 1 d . . .
C10 C 0.1792(10) 0.3692(8) 0.0398(4) 0.098(4) Uani 1 1 d . . .
H10A H 0.2203 0.3742 0.0058 0.118 Uiso 1 1 d R . .
H10B H 0.1267 0.4169 0.0401 0.118 Uiso 1 1 d R . .
H10C H 0.1422 0.3123 0.0394 0.118 Uiso 1 1 d R . .
C11 C 0.3454(9) 0.3043(8) 0.0907(5) 0.102(4) Uani 1 1 d . . .
H11A H 0.3811 0.3130 0.0553 0.122 Uiso 1 1 d R . .
H11B H 0.3169 0.2442 0.0918 0.122 Uiso 1 1 d R . .
H11C H 0.3969 0.3132 0.1232 0.122 Uiso 1 1 d R . .
C12 C -0.1060(8) 0.1688(6) 0.2110(4) 0.077(3) Uani 1 1 d . . .
H12A H -0.0897 0.1062 0.2169 0.092 Uiso 1 1 d R . .
H12B H -0.1079 0.1823 0.1703 0.092 Uiso 1 1 d R . .
H12C H -0.1757 0.1821 0.2258 0.092 Uiso 1 1 d R . .
C13 C -0.0828(7) 0.6874(5) 0.2709(4) 0.064(2) Uani 1 1 d . . .
H13 H -0.1395 0.6522 0.2866 0.077 Uiso 1 1 d R . .
C14 C -0.0864(10) 0.7801(6) 0.2703(5) 0.088(3) Uani 1 1 d . . .
H14 H -0.1488 0.8110 0.2837 0.106 Uiso 1 1 d R . .
C15 C 0.0000 0.8254(10) 0.2500 0.114(6) Uani 1 2 d S . .
H15 H 0.0000 0.8900 0.2500 0.136 Uiso 1 2 d SR . .
C161 C 0.7855 0.3311(10) 0.0280 0.217(6) Uiso 0.50 1 d PR . .
C162 C 0.7101 0.2758(10) 0.0532 0.217(6) Uiso 0.50 1 d PR . .
C163 C 0.6746 0.1975(10) 0.0251 0.217(6) Uiso 0.50 1 d PR . .
C164 C 0.7145 0.1745(10) -0.0280 0.217(6) Uiso 0.50 1 d PR . .
C165 C 0.7899 0.2297(10) -0.0532 0.217(6) Uiso 0.50 1 d PR . .
C166 C 0.8254 0.3080(10) -0.0251 0.217(6) Uiso 0.50 1 d PR . .


_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 2.474(5) 2 ?
U1 N1 2.475(5) . ?
U1 Cl2 2.6277(17) . ?
U1 Cl2 2.6277(17) 2 ?
U1 Cl1 2.6575(16) 2 ?
U1 Cl1 2.6576(16) . ?
U1 N3 2.727(7) . ?
U1 Si1 3.311(2) . ?
Si1 N1 1.747(5) 2 ?
Si1 N1 1.747(5) . ?
Si1 C12 1.855(8) . ?
Si1 C12 1.855(8) 2 ?
N3 C13 1.317(8) . ?
N3 C13 1.317(8) . ?
N3 U1 2.727(7) . ?
C1 N1 1.315(7) . ?
C1 N2 1.333(7) . ?
C1 C2 1.484(7) . ?
N2 C8 1.499(8) . ?
C2 C7 1.374(8) . ?
C2 C3 1.386(8) . ?
C3 C4 1.376(9) . ?
C3 H3 0.9300 . ?
C7 C6 1.396(9) . ?
C7 H7 0.9300 . ?
C6 C5 1.376(10) . ?
C6 H6 0.9301 . ?
C9 C8 1.525(10) . ?
C9 H9A 0.9599 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9600 . ?
C5 C4 1.373(11) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C8 C10 1.510(14) . ?
C8 C11 1.512(14) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9601 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9599 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9602 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9600 . ?
C13 C14 1.380(12) . ?
C13 H13 0.9591 . ?
C14 C15 1.363(13) . ?
C14 H14 0.9606 . ?
C15 C14 1.363(13) . ?
C15 H15 0.9600 . ?
C161 C164 0.08(3) 7_655 ?
C161 C166 1.3900 . ?
C161 C162 1.3900 . ?
C161 C163 1.413(9) 7_655 ?
C161 C165 1.440(18) 7_655 ?
C162 C165 0.08(3) 7_655 ?
C162 C164 1.343(16) 7_655 ?
C162 C163 1.3900 . ?
C162 C166 1.46(2) 7_655 ?
C163 C166 0.08(3) 7_655 ?
C163 C165 1.32(2) 7_655 ?
C163 C164 1.3900 . ?
C163 C161 1.413(9) 7_655 ?
C164 C161 0.08(3) 7_655 ?
C164 C162 1.343(16) 7_655 ?
C164 C166 1.372(5) 7_655 ?
C164 C165 1.3900 . ?
C165 C162 0.08(3) 7_655 ?
C165 C163 1.32(2) 7_655 ?
C165 C166 1.3900 . ?
C165 C161 1.440(18) 7_655 ?
C166 C163 0.08(3) 7_655 ?
C166 C164 1.372(5) 7_655 ?
C166 C162 1.46(2) 7_655 ?

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 62.2(2) 2 . ?
N1 U1 Cl2 80.35(12) 2 . ?
N1 U1 Cl2 127.43(12) . . ?
N1 U1 Cl2 127.42(12) 2 2 ?
N1 U1 Cl2 80.34(12) . 2 ?
Cl2 U1 Cl2 150.22(10) . 2 ?
N1 U1 Cl1 79.57(11) 2 2 ?
N1 U1 Cl1 113.00(11) . 2 ?
Cl2 U1 Cl1 93.13(6) . 2 ?
Cl2 U1 Cl1 83.25(6) 2 2 ?
N1 U1 Cl1 113.00(11) 2 . ?
N1 U1 Cl1 79.57(11) . . ?
Cl2 U1 Cl1 83.26(6) . . ?
Cl2 U1 Cl1 93.13(6) 2 . ?
Cl1 U1 Cl1 165.93(8) 2 . ?
N1 U1 N3 148.90(10) 2 . ?
N1 U1 N3 148.90(10) . . ?
Cl2 U1 N3 75.11(5) . . ?
Cl2 U1 N3 75.11(5) 2 . ?
Cl1 U1 N3 82.97(4) 2 . ?
Cl1 U1 N3 82.97(4) . . ?
N1 U1 Si1 31.10(10) 2 . ?
N1 U1 Si1 31.10(10) . . ?
Cl2 U1 Si1 104.89(5) . . ?
Cl2 U1 Si1 104.89(5) 2 . ?
Cl1 U1 Si1 97.03(4) 2 . ?
Cl1 U1 Si1 97.03(4) . . ?
N3 U1 Si1 180.0 . . ?
N1 Si1 N1 94.0(3) 2 . ?
N1 Si1 C12 109.7(3) 2 . ?
N1 Si1 C12 115.1(3) . . ?
N1 Si1 C12 115.1(3) 2 2 ?
N1 Si1 C12 109.7(3) . 2 ?
C12 Si1 C12 112.1(7) . 2 ?
N1 Si1 U1 47.00(16) 2 . ?
N1 Si1 U1 47.01(16) . . ?
C12 Si1 U1 124.0(4) . . ?
C12 Si1 U1 124.0(4) 2 . ?
C13 N3 C13 121.9(10) . . ?
C13 N3 U1 119.1(5) . . ?
C13 N3 U1 119.1(5) . . ?
N1 C1 N2 119.6(5) . . ?
N1 C1 C2 121.4(5) . . ?
N2 C1 C2 119.1(5) . . ?
C1 N1 Si1 126.3(4) . . ?
C1 N1 U1 131.8(4) . . ?
Si1 N1 U1 101.9(2) . . ?
C1 N2 C8 131.8(5) . . ?
C7 C2 C3 119.2(5) . . ?
C7 C2 C1 119.6(5) . . ?
C3 C2 C1 121.2(5) . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C7 C6 120.8(6) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.7 . . ?
C5 C6 C7 119.3(6) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 108.8 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 C6 120.0(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 120.2 . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.3 . . ?
N2 C8 C10 111.6(6) . . ?
N2 C8 C11 111.4(7) . . ?
C10 C8 C11 111.0(8) . . ?
N2 C8 C9 103.3(6) . . ?
C10 C8 C9 108.9(9) . . ?
C11 C8 C9 110.3(9) . . ?
C8 C10 H10A 109.9 . . ?
C8 C10 H10B 110.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 108.0 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 108.6 . . ?
C8 C11 H11B 111.0 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 108.9 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.8 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.1 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 120.4(9) . . ?
N3 C13 H13 117.8 . . ?
C14 C13 H13 121.8 . . ?
C15 C14 C13 118.2(11) . . ?
C15 C14 H14 121.8 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C14 120.7(13) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C164 C161 C166 75.7 7_655 . ?
C164 C161 C162 53.8 7_655 . ?
C166 C161 C162 120.0 . . ?
C164 C161 C163 72.4(11) 7_655 7_655 ?
C166 C161 C163 3.3(11) . 7_655 ?
C162 C161 C163 117.2(10) . 7_655 ?
C164 C161 C165 51.2(9) 7_655 7_655 ?
C166 C161 C165 117.9(7) . 7_655 ?
C162 C161 C165 2.7(9) . 7_655 ?
C163 C161 C165 115.1(17) 7_655 7_655 ?
C165 C162 C164 123.4(10) 7_655 7_655 ?
C165 C162 C163 33.1 7_655 . ?
C164 C162 C163 117.8(8) 7_655 . ?
C165 C162 C161 126.2 7_655 . ?
C164 C162 C161 2.9(10) 7_655 . ?
C163 C162 C161 120.0 . . ?
C165 C162 C166 31.3(6) 7_655 7_655 ?
C164 C162 C166 118.3(6) 7_655 7_655 ?
C163 C162 C166 1.8(6) . 7_655 ?
C161 C162 C166 120.6(2) . 7_655 ?
C166 C163 C165 145.0(7) 7_655 7_655 ?
C166 C163 C162 146.9 7_655 . ?
C165 C163 C162 2.0(7) 7_655 . ?
C166 C163 C164 75.7 7_655 . ?
C165 C163 C164 120.7(2) 7_655 . ?
C162 C163 C164 120.0 . . ?
C166 C163 C161 72.5(11) 7_655 7_655 ?
C165 C163 C161 123.4(11) 7_655 7_655 ?
C162 C163 C161 122.8(9) . 7_655 ?
C164 C163 C161 3.3(11) . 7_655 ?
C161 C164 C162 123.4(10) 7_655 7_655 ?
C161 C164 C166 100.9(12) 7_655 7_655 ?
C162 C164 C166 125.0(17) 7_655 7_655 ?
C161 C164 C165 126.3 7_655 . ?
C162 C164 C165 2.8(10) 7_655 . ?
C166 C164 C165 122.8(10) 7_655 . ?
C161 C164 C163 104.2 7_655 . ?
C162 C164 C163 122.2(8) 7_655 . ?
C166 C164 C163 3.3(12) 7_655 . ?
C165 C164 C163 120.0 . . ?
C162 C165 C163 145.0(7) 7_655 7_655 ?
C162 C165 C164 53.8 7_655 . ?
C163 C165 C164 119.3(3) 7_655 . ?
C162 C165 C166 146.9 7_655 . ?
C163 C165 C166 2.0(7) 7_655 . ?
C164 C165 C166 120.0 . . ?
C162 C165 C161 51.1(9) 7_655 7_655 ?
C163 C165 C161 121.3(4) 7_655 7_655 ?
C164 C165 C161 2.7(9) . 7_655 ?
C166 C165 C161 122.0(7) . 7_655 ?
C163 C166 C164 100.9(12) 7_655 7_655 ?
C163 C166 C161 104.3 7_655 . ?
C164 C166 C161 3.4(12) 7_655 . ?
C163 C166 C165 33.1 7_655 . ?
C164 C166 C165 117.1(10) 7_655 . ?
C161 C166 C165 120.0 . . ?
C163 C166 C162 31.3(6) 7_655 7_655 ?
C164 C166 C162 116.4(13) 7_655 7_655 ?
C161 C166 C162 119.3(2) . 7_655 ?
C165 C166 C162 1.8(6) . 7_655 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.134

_database_code_depnum_ccdc_archive 'CCDC 1001489'
