#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/63/4326386.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4326386
loop_
_publ_author_name
'Benedict M. Gardner'
'William Lewis'
'Alexander J. Blake'
'Stephen T. Liddle'
_publ_section_title
;
 Halide, Amide, Cationic, Manganese Carbonylate, and Oxide Derivatives of
 Triamidosilylamine Uranium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9631
_journal_page_last               9641
_journal_paper_doi               10.1021/ic201372a
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C30 H78 I2 N8 Si6 U2, 0.5 C7 H8'
_chemical_formula_sum            'C33.5 H82 I2 N8 Si6 U2'
_chemical_formula_weight         1495.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                99.538(2)
_cell_angle_beta                 98.431(2)
_cell_angle_gamma                115.066(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0925(10)
_cell_length_b                   14.9116(12)
_cell_length_c                   16.0345(13)
_cell_measurement_reflns_used    12922
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.21
_cell_volume                     2712.8(4)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer (Allen et al., 2004);PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23849
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.263
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.89
_refine_diff_density_min         -2.42
_refine_diff_density_rms         0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         12091
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+2.6824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                10045
_reflns_number_total             12091
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic201372a_si_001_02.cif
_cod_data_source_block           30.5toluene
_cod_original_formula_sum        'C33.50 H82 I2 N8 Si6 U2'
_cod_database_code               4326386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.049930(16) 0.849787(14) 0.461547(12) 0.01939(6) Uani 1 1 d D . .
I1 I 1.16915(4) 1.08673(3) 0.56861(3) 0.03129(10) Uani 0.95 1 d PDU . 1
I1A I 1.1417(8) 1.0686(6) 0.6024(6) 0.037(2) Uiso 0.05 1 d PDU . 2
N1 N 1.0473(4) 0.8633(3) 0.3251(3) 0.0236(10) Uani 1 1 d . . .
Si1 Si 1.15579(14) 0.93963(13) 0.28138(10) 0.0268(3) Uani 1 1 d . . .
C1 C 1.1994(8) 0.8588(6) 0.2060(6) 0.059(2) Uani 1 1 d . . .
H1A H 1.1326 0.8122 0.1575 0.089 Uiso 1 1 calc R . .
H1B H 1.2258 0.8189 0.2381 0.089 Uiso 1 1 calc R . .
H1C H 1.2626 0.9032 0.1833 0.089 Uiso 1 1 calc R . .
C2 C 1.2874(6) 1.0312(6) 0.3685(5) 0.055(2) Uani 1 1 d . . .
H2A H 1.2671 1.0741 0.4091 0.082 Uiso 1 1 calc R . .
H2B H 1.3468 1.0747 0.3423 0.082 Uiso 1 1 calc R . .
H2C H 1.3177 0.9932 0.4000 0.082 Uiso 1 1 calc R . .
C3 C 1.1024(6) 1.0095(5) 0.2144(4) 0.0379(15) Uani 1 1 d . . .
H3A H 1.0687 1.0454 0.2489 0.057 Uiso 1 1 calc R . .
H3B H 1.0430 0.9605 0.1623 0.057 Uiso 1 1 calc R . .
H3C H 1.1674 1.0593 0.1967 0.057 Uiso 1 1 calc R . .
C4 C 0.9423(5) 0.7855(5) 0.2587(4) 0.0352(14) Uani 1 1 d . . .
H4A H 0.9499 0.7958 0.2001 0.042 Uiso 1 1 calc R . .
H4B H 0.8731 0.7921 0.2700 0.042 Uiso 1 1 calc R . .
C5 C 0.9285(6) 0.6822(5) 0.2624(4) 0.0360(14) Uani 1 1 d . . .
H5A H 0.8529 0.6292 0.2241 0.043 Uiso 1 1 calc R . .
H5B H 0.9910 0.6716 0.2415 0.043 Uiso 1 1 calc R . .
N2 N 1.1671(4) 0.7750(4) 0.4623(3) 0.0267(10) Uani 1 1 d . . .
Si2 Si 1.30460(14) 0.81197(13) 0.52441(10) 0.0270(3) Uani 1 1 d . . .
C6 C 1.4051(6) 0.8144(6) 0.4526(5) 0.0446(17) Uani 1 1 d . . .
H6A H 1.3788 0.7451 0.4168 0.067 Uiso 1 1 calc R . .
H6B H 1.4838 0.8398 0.4885 0.067 Uiso 1 1 calc R . .
H6C H 1.4056 0.8597 0.4146 0.067 Uiso 1 1 calc R . .
C7 C 1.3037(7) 0.7225(6) 0.5928(5) 0.0469(17) Uani 1 1 d . . .
H7A H 1.2735 0.6533 0.5552 0.070 Uiso 1 1 calc R . .
H7B H 1.2541 0.7220 0.6331 0.070 Uiso 1 1 calc R . .
H7C H 1.3831 0.7449 0.6261 0.070 Uiso 1 1 calc R . .
C8 C 1.3624(5) 0.9418(5) 0.5987(4) 0.0357(14) Uani 1 1 d . . .
H8A H 1.3577 0.9894 0.5648 0.054 Uiso 1 1 calc R . .
H8B H 1.4436 0.9654 0.6285 0.054 Uiso 1 1 calc R . .
H8C H 1.3162 0.9388 0.6420 0.054 Uiso 1 1 calc R . .
C9 C 1.1235(6) 0.6765(5) 0.3947(5) 0.0476(19) Uani 1 1 d . . .
H9A H 1.1455 0.6919 0.3403 0.057 Uiso 1 1 calc R . .
H9B H 1.1619 0.6367 0.4150 0.057 Uiso 1 1 calc R . .
C10 C 0.9964(6) 0.6137(5) 0.3756(5) 0.0463(18) Uani 1 1 d . . .
H10A H 0.9753 0.5887 0.4272 0.056 Uiso 1 1 calc R . .
H10B H 0.9718 0.5534 0.3264 0.056 Uiso 1 1 calc R . .
N3 N 0.9232(4) 0.7394(4) 0.5178(3) 0.0274(10) Uani 1 1 d . . .
Si3 Si 0.94241(14) 0.74038(12) 0.62668(10) 0.0263(3) Uani 1 1 d . . .
C11 C 0.9692(7) 0.6306(6) 0.6468(5) 0.0521(19) Uani 1 1 d . . .
H11A H 1.0330 0.6305 0.6215 0.078 Uiso 1 1 calc R . .
H11B H 0.8986 0.5660 0.6196 0.078 Uiso 1 1 calc R . .
H11C H 0.9899 0.6380 0.7097 0.078 Uiso 1 1 calc R . .
C12 C 1.0743(6) 0.8609(5) 0.6897(4) 0.0409(16) Uani 1 1 d . . .
H12A H 1.0699 0.9195 0.6725 0.061 Uiso 1 1 calc R . .
H12B H 1.1440 0.8575 0.6775 0.061 Uiso 1 1 calc R . .
H12C H 1.0783 0.8689 0.7522 0.061 Uiso 1 1 calc R . .
C13 C 0.8109(6) 0.7306(5) 0.6651(4) 0.0386(15) Uani 1 1 d . . .
H13A H 0.7876 0.7797 0.6459 0.058 Uiso 1 1 calc R . .
H13B H 0.8289 0.7458 0.7289 0.058 Uiso 1 1 calc R . .
H13C H 0.7472 0.6611 0.6407 0.058 Uiso 1 1 calc R . .
C14 C 0.8195(6) 0.6434(6) 0.4633(4) 0.0482(19) Uani 1 1 d . . .
H14A H 0.8219 0.5837 0.4810 0.058 Uiso 1 1 calc R . .
H14B H 0.7478 0.6455 0.4739 0.058 Uiso 1 1 calc R . .
C15 C 0.8159(6) 0.6309(5) 0.3686(4) 0.0408(16) Uani 1 1 d . . .
H15A H 0.7721 0.5572 0.3380 0.049 Uiso 1 1 calc R . .
H15B H 0.7744 0.6664 0.3441 0.049 Uiso 1 1 calc R . .
N4 N 0.9340(4) 0.6727(3) 0.3532(3) 0.0259(10) Uani 1 1 d . . .
U2 U 0.460942(16) 0.654450(14) 0.029602(12) 0.01863(6) Uani 1 1 d D . .
I2 I 0.42576(4) 0.47366(4) -0.12933(3) 0.02657(12) Uani 0.95 1 d PDU . 1
I2A I 0.4043(13) 0.4554(8) -0.1210(7) 0.049(3) Uiso 0.05 1 d PDU . 2
N5 N 0.6450(4) 0.7656(3) 0.0401(3) 0.0231(9) Uani 1 1 d . . .
Si4 Si 0.70993(14) 0.82163(12) -0.03737(11) 0.0266(3) Uani 1 1 d . . .
C16 C 0.6118(6) 0.7505(5) -0.1485(4) 0.0403(15) Uani 1 1 d . . .
H16A H 0.5982 0.6792 -0.1605 0.060 Uiso 1 1 calc R . .
H16B H 0.6482 0.7825 -0.1921 0.060 Uiso 1 1 calc R . .
H16C H 0.5375 0.7524 -0.1511 0.060 Uiso 1 1 calc R . .
C17 C 0.7405(7) 0.9586(5) -0.0172(5) 0.052(2) Uani 1 1 d . . .
H17A H 0.7818 0.9940 0.0439 0.078 Uiso 1 1 calc R . .
H17B H 0.6670 0.9624 -0.0295 0.078 Uiso 1 1 calc R . .
H17C H 0.7886 0.9914 -0.0553 0.078 Uiso 1 1 calc R . .
C18 C 0.8537(5) 0.8229(5) -0.0321(4) 0.0374(15) Uani 1 1 d . . .
H18A H 0.8439 0.7530 -0.0391 0.056 Uiso 1 1 calc R . .
H18B H 0.9068 0.8659 0.0244 0.056 Uiso 1 1 calc R . .
H18C H 0.8861 0.8506 -0.0789 0.056 Uiso 1 1 calc R . .
C19 C 0.7130(5) 0.8199(4) 0.1313(4) 0.0273(12) Uani 1 1 d . . .
H19A H 0.7937 0.8675 0.1320 0.033 Uiso 1 1 calc R . .
H19B H 0.7153 0.7699 0.1642 0.033 Uiso 1 1 calc R . .
C20 C 0.6559(5) 0.8791(4) 0.1733(4) 0.0269(12) Uani 1 1 d . . .
H20A H 0.6953 0.9104 0.2359 0.032 Uiso 1 1 calc R . .
H20B H 0.6613 0.9344 0.1447 0.032 Uiso 1 1 calc R . .
N6 N 0.3589(4) 0.6145(3) 0.1293(3) 0.0229(9) Uani 1 1 d . . .
Si5 Si 0.21928(13) 0.51399(12) 0.10579(10) 0.0240(3) Uani 1 1 d . . .
C21 C 0.1115(6) 0.5629(5) 0.1222(5) 0.0431(17) Uani 1 1 d . . .
H21A H 0.1221 0.6166 0.0915 0.065 Uiso 1 1 calc R . .
H21B H 0.1236 0.5912 0.1846 0.065 Uiso 1 1 calc R . .
H21C H 0.0325 0.5066 0.0993 0.065 Uiso 1 1 calc R . .
C22 C 0.1781(5) 0.4410(5) -0.0107(4) 0.0355(14) Uani 1 1 d . . .
H22A H 0.2306 0.4110 -0.0196 0.053 Uiso 1 1 calc R . .
H22B H 0.1842 0.4874 -0.0486 0.053 Uiso 1 1 calc R . .
H22C H 0.0980 0.3863 -0.0250 0.053 Uiso 1 1 calc R . .
C23 C 0.2111(6) 0.4278(5) 0.1794(4) 0.0399(16) Uani 1 1 d . . .
H23A H 0.2683 0.4025 0.1736 0.060 Uiso 1 1 calc R . .
H23B H 0.1330 0.3698 0.1634 0.060 Uiso 1 1 calc R . .
H23C H 0.2277 0.4658 0.2399 0.060 Uiso 1 1 calc R . .
C24 C 0.3963(5) 0.6745(5) 0.2209(4) 0.0327(13) Uani 1 1 d . . .
H24A H 0.3954 0.6294 0.2601 0.039 Uiso 1 1 calc R . .
H24B H 0.3414 0.7017 0.2327 0.039 Uiso 1 1 calc R . .
C25 C 0.5182(5) 0.7627(5) 0.2396(4) 0.0293(13) Uani 1 1 d . . .
H25A H 0.5309 0.8162 0.2913 0.035 Uiso 1 1 calc R . .
H25B H 0.5765 0.7378 0.2523 0.035 Uiso 1 1 calc R . .
N7 N 0.3919(4) 0.7594(3) -0.0109(3) 0.0227(9) Uani 1 1 d . . .
Si6 Si 0.29218(14) 0.74420(11) -0.10221(10) 0.0258(3) Uani 1 1 d . . .
C26 C 0.3545(6) 0.8518(5) -0.1552(4) 0.0384(15) Uani 1 1 d . . .
H26A H 0.3805 0.9172 -0.1127 0.058 Uiso 1 1 calc R . .
H26B H 0.2950 0.8440 -0.2046 0.058 Uiso 1 1 calc R . .
H26C H 0.4208 0.8505 -0.1760 0.058 Uiso 1 1 calc R . .
C27 C 0.1571(6) 0.7418(6) -0.0744(5) 0.0471(18) Uani 1 1 d . . .
H27A H 0.1161 0.6801 -0.0547 0.071 Uiso 1 1 calc R . .
H27B H 0.1064 0.7414 -0.1261 0.071 Uiso 1 1 calc R . .
H27C H 0.1780 0.8026 -0.0278 0.071 Uiso 1 1 calc R . .
C28 C 0.2506(6) 0.6222(5) -0.1845(4) 0.0399(16) Uani 1 1 d . . .
H28A H 0.2145 0.5640 -0.1594 0.060 Uiso 1 1 calc R . .
H28B H 0.3203 0.6230 -0.2008 0.060 Uiso 1 1 calc R . .
H28C H 0.1954 0.6155 -0.2364 0.060 Uiso 1 1 calc R . .
C29 C 0.4372(5) 0.8609(4) 0.0517(4) 0.0270(12) Uani 1 1 d . . .
H29A H 0.3818 0.8891 0.0408 0.032 Uiso 1 1 calc R . .
H29B H 0.5121 0.9086 0.0421 0.032 Uiso 1 1 calc R . .
C30 C 0.4551(5) 0.8533(5) 0.1457(4) 0.0298(13) Uani 1 1 d . . .
H30A H 0.4893 0.9226 0.1855 0.036 Uiso 1 1 calc R . .
H30B H 0.3791 0.8115 0.1572 0.036 Uiso 1 1 calc R . .
N8 N 0.5327(4) 0.8065(3) 0.1631(3) 0.0228(9) Uani 1 1 d . . .
C31 C 0.5015(17) 0.4807(18) 0.6240(15) 0.110(6) Uani 0.50 1 d PDU A -1
H31A H 0.4363 0.4148 0.6213 0.165 Uiso 0.50 1 calc PR A -1
H31B H 0.4920 0.5362 0.6584 0.165 Uiso 0.50 1 calc PR A -1
H31C H 0.5745 0.4824 0.6515 0.165 Uiso 0.50 1 calc PR A -1
C32 C 0.5040(12) 0.4936(12) 0.5356(8) 0.086(4) Uani 0.50 1 d PGDU A -1
C33 C 0.5120(11) 0.4219(11) 0.4731(10) 0.091(4) Uani 0.50 1 d PGDU A -1
H33 H 0.5159 0.3640 0.4875 0.109 Uiso 0.50 1 calc PR A -1
C34 C 0.5144(11) 0.4349(11) 0.3894(9) 0.080(4) Uani 0.50 1 d PGDU A -1
H34 H 0.5199 0.3859 0.3466 0.096 Uiso 0.50 1 calc PR A -1
C35 C 0.5087(11) 0.5197(12) 0.3683(8) 0.086(4) Uani 0.50 1 d PGDU A -1
H35 H 0.5103 0.5286 0.3111 0.103 Uiso 0.50 1 calc PR A -1
C36 C 0.5007(12) 0.5914(11) 0.4308(9) 0.083(4) Uani 0.50 1 d PGDU A -1
H36 H 0.4968 0.6494 0.4164 0.099 Uiso 0.50 1 calc PR A -1
C37 C 0.4983(12) 0.5784(12) 0.5145(9) 0.088(4) Uani 0.50 1 d PGDU A -1
H37 H 0.4928 0.6275 0.5572 0.105 Uiso 0.50 1 calc PR A -1
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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 U1 N1 131.84(17) . .
N3 U1 N2 95.11(18) . .
N1 U1 N2 94.19(17) . .
N3 U1 N4 68.52(16) . .
N1 U1 N4 69.37(16) . .
N2 U1 N4 73.17(16) . .
N3 U1 I1 116.06(13) . .
N1 U1 I1 101.60(12) . .
N2 U1 I1 115.90(12) . .
N4 U1 I1 168.28(11) . .
N3 U1 I1A 103.4(2) . .
N1 U1 I1A 113.3(2) . .
N2 U1 I1A 117.85(17) . .
N4 U1 I1A 167.61(19) . .
N3 U1 I1A 90.3(2) . 2_776
N1 U1 I1A 70.5(2) . 2_776
N2 U1 I1A 163.08(19) . 2_776
N4 U1 I1A 94.09(16) . 2_776
I1A U1 I1A 76.1(2) . 2_776
N3 U1 I1 79.05(13) . 2_776
N1 U1 I1 82.02(12) . 2_776
N2 U1 I1 167.63(12) . 2_776
N4 U1 I1 94.50(11) . 2_776
I1 U1 I1 76.448(12) . 2_776
U1 I1 U1 103.552(12) . 2_776
U1 I1A U1 103.9(2) . 2_776
C4 N1 Si1 113.5(4) . .
C4 N1 U1 115.4(4) . .
Si1 N1 U1 130.5(2) . .
N1 Si1 C2 111.0(3) . .
N1 Si1 C3 110.5(3) . .
C2 Si1 C3 110.6(3) . .
N1 Si1 C1 110.4(3) . .
C2 Si1 C1 107.6(4) . .
C3 Si1 C1 106.6(3) . .
N1 C4 C5 108.9(5) . .
N4 C5 C4 109.6(5) . .
C9 N2 Si2 111.6(4) . .
C9 N2 U1 116.2(4) . .
Si2 N2 U1 132.1(2) . .
N2 Si2 C7 111.7(3) . .
N2 Si2 C8 110.2(3) . .
C7 Si2 C8 107.8(3) . .
N2 Si2 C6 110.3(3) . .
C7 Si2 C6 107.8(3) . .
C8 Si2 C6 109.1(3) . .
C10 C9 N2 113.0(6) . .
C9 C10 N4 111.7(6) . .
C14 N3 Si3 111.1(4) . .
C14 N3 U1 123.1(4) . .
Si3 N3 U1 125.0(2) . .
N3 Si3 C12 108.5(3) . .
N3 Si3 C13 110.5(3) . .
C12 Si3 C13 111.1(3) . .
N3 Si3 C11 111.2(3) . .
C12 Si3 C11 107.1(4) . .
C13 Si3 C11 108.5(3) . .
C15 C14 N3 111.7(5) . .
N4 C15 C14 111.6(5) . .
C15 N4 C5 110.0(5) . .
C15 N4 C10 113.1(5) . .
C5 N4 C10 112.1(5) . .
C15 N4 U1 105.6(4) . .
C5 N4 U1 110.6(3) . .
C10 N4 U1 105.2(3) . .
N6 U2 N5 132.25(16) . .
N6 U2 N7 95.69(17) . .
N5 U2 N7 93.08(16) . .
N6 U2 N8 67.97(15) . .
N5 U2 N8 69.83(15) . .
N7 U2 N8 73.73(15) . .
N6 U2 I2 118.62(12) . .
N5 U2 I2 100.02(12) . .
N7 U2 I2 113.59(11) . .
N8 U2 I2 168.30(10) . .
N6 U2 I2A 82.6(3) . 2_665
N5 U2 I2A 79.6(3) . 2_665
N7 U2 I2A 168.1(2) . 2_665
N8 U2 I2A 94.76(19) . 2_665
N6 U2 I2A 112.2(3) . .
N5 U2 I2A 105.7(3) . .
N7 U2 I2A 115.6(2) . .
N8 U2 I2A 170.2(2) . .
I2 U2 I2A 6.4(3) . .
I2A U2 I2A 75.7(3) 2_665 .
N6 U2 I2 77.31(12) . 2_665
N5 U2 I2 85.40(12) . 2_665
N7 U2 I2 168.70(11) . 2_665
N8 U2 I2 95.28(10) . 2_665
I2 U2 I2 77.686(14) . 2_665
U2 I2 U2 102.314(14) . 2_665
U2 I2A U2 104.3(3) 2_665 .
C19 N5 Si4 113.9(3) . .
C19 N5 U2 113.5(3) . .
Si4 N5 U2 130.3(2) . .
N5 Si4 C18 111.1(3) . .
N5 Si4 C17 111.2(3) . .
C18 Si4 C17 105.6(3) . .
N5 Si4 C16 109.6(3) . .
C18 Si4 C16 110.2(3) . .
C17 Si4 C16 109.1(4) . .
N5 C19 C20 108.8(4) . .
N8 C20 C19 107.9(4) . .
C24 N6 Si5 111.6(4) . .
C24 N6 U2 124.7(3) . .
Si5 N6 U2 123.5(2) . .
N6 Si5 C23 110.6(3) . .
N6 Si5 C22 109.3(3) . .
C23 Si5 C22 110.3(3) . .
N6 Si5 C21 110.8(3) . .
C23 Si5 C21 107.5(3) . .
C22 Si5 C21 108.3(3) . .
N6 C24 C25 110.6(5) . .
N8 C25 C24 109.8(5) . .
C29 N7 Si6 112.2(3) . .
C29 N7 U2 115.9(3) . .
Si6 N7 U2 131.9(2) . .
N7 Si6 C28 110.6(3) . .
N7 Si6 C26 110.8(3) . .
C28 Si6 C26 107.6(3) . .
N7 Si6 C27 111.5(3) . .
C28 Si6 C27 108.5(3) . .
C26 Si6 C27 107.6(3) . .
N7 C29 C30 111.6(5) . .
N8 C30 C29 110.9(5) . .
C30 N8 C20 112.0(5) . .
C30 N8 C25 112.3(5) . .
C20 N8 C25 110.5(4) . .
C30 N8 U2 104.4(3) . .
C20 N8 U2 111.0(3) . .
C25 N8 U2 106.3(3) . .
C33 C32 C37 120.0 . .
C33 C32 C31 120.4(8) . .
C37 C32 C31 119.6(8) . .
C32 C33 C34 120.0 . .
C33 C34 C35 120.0 . .
C36 C35 C34 120.0 . .
C37 C36 C35 120.0 . .
C36 C37 C32 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 I1 3.2246(5) .
U1 I1 3.3768(5) 2_776
U1 I1A 3.261(6) .
U1 I1A 3.328(6) 2_776
U1 N1 2.226(4) .
U1 N2 2.246(5) .
U1 N3 2.211(5) .
U1 N4 2.570(4) .
N1 C4 1.476(7) .
N1 Si1 1.730(5) .
Si1 C1 1.882(7) .
Si1 C2 1.859(7) .
Si1 C3 1.871(7) .
C4 C5 1.485(9) .
C5 N4 1.480(8) .
N2 C9 1.495(8) .
N2 Si2 1.729(5) .
Si2 C6 1.865(7) .
Si2 C7 1.860(7) .
Si2 C8 1.863(6) .
C9 C10 1.475(10) .
C10 N4 1.483(8) .
N3 C14 1.499(7) .
N3 Si3 1.724(5) .
Si3 C11 1.880(7) .
Si3 C12 1.868(7) .
Si3 C13 1.870(6) .
C14 C15 1.490(9) .
C15 N4 1.479(8) .
U2 I2 3.2095(5) .
U2 I2 3.3354(5) 2_665
U2 I2A 3.229(8) .
U2 I2A 3.229(8) 2_665
U2 N5 2.233(4) .
U2 N6 2.228(4) .
U2 N7 2.248(4) .
U2 N8 2.570(4) .
N5 C19 1.483(7) .
N5 Si4 1.737(5) .
Si4 C16 1.871(7) .
Si4 C17 1.868(7) .
Si4 C18 1.864(6) .
C19 C20 1.517(8) .
C20 N8 1.478(7) .
N6 C24 1.477(7) .
N6 Si5 1.737(5) .
Si5 C21 1.874(6) .
Si5 C22 1.871(6) .
Si5 C23 1.865(6) .
C24 C25 1.523(8) .
C25 N8 1.481(7) .
N7 C29 1.486(7) .
N7 Si6 1.726(5) .
Si6 C26 1.873(7) .
Si6 C27 1.874(7) .
Si6 C28 1.872(6) .
C29 C30 1.522(8) .
C30 N8 1.476(7) .
C31 C32 1.47(2) .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C36 C37 1.3900 .
