#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:22:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179324 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/21/4322192.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_4322192
loop_
_publ_author_name
'Paul Roussel'
'Nathaniel W. Alcock'
'Rita Boaretto'
'Andrew J. Kingsley'
'Ian J. Munslow'
'Christopher J. Sanders'
'Peter Scott'
_publ_section_title
;
 Complexes of Triamidoamines with the Early Actinides. Synthetic Routes to
 Monomeric Compounds of Tetravalent Uranium and Thorium Containing Halide
 and Amide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3651
_journal_page_last               3656
_journal_paper_doi               10.1021/ic990563f
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C24 H57 Br N4 Si3 U'
_chemical_formula_weight         803.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   29.923(6)
_cell_length_b                   23.872(5)
_cell_length_c                   20.837(4)
_cell_measurement_reflns_used    20980
_cell_measurement_temperature    180(2)
_cell_volume                     14171(5)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_sigmaI/netI    0.1232
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56111
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    5.828
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       needle
_exptl_crystal_F_000             6368
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.699
_refine_diff_density_min         -2.714
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.125
_refine_ls_goodness_of_fit_obs   1.335
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1248
_refine_ls_number_reflns         18484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_restrained_S_obs      1.335
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_obs          0.0764
_refine_ls_shift/esd_max         0.141
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0877P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2200
_refine_ls_wR_factor_obs         0.1867
_reflns_number_observed          9895
_reflns_number_total             18484
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990563f_2.cif
_cod_data_source_block           unnbr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322192
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'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
U1 U 0.25990(3) 0.29368(3) -0.00047(4) 0.0315(2) Uani 1 d . .
U2 U 0.24305(3) -0.21344(3) -0.00204(4) 0.0319(2) Uani 1 d . .
U3 U -0.00284(3) -0.03165(3) -0.25790(4) 0.0333(2) Uani 1 d . .
U4 U 0.51126(3) -0.52871(3) 0.26203(4) 0.0318(2) Uani 1 d . .
Si11 Si 0.2464(2) 0.3395(3) 0.1533(3) 0.0480(17) Uani 1 d . .
Si12 Si 0.2539(2) 0.1513(3) -0.0337(3) 0.0462(17) Uani 1 d . .
Si13 Si 0.2956(2) 0.3896(3) -0.1005(3) 0.0430(16) Uani 1 d . .
Si21 Si 0.1872(2) -0.1271(2) 0.0845(3) 0.0444(17) Uani 1 d . .
Si22 Si 0.2536(2) -0.3594(3) 0.0201(3) 0.0451(17) Uani 1 d . .
Si23 Si 0.2766(3) -0.1564(3) -0.1354(3) 0.0511(18) Uani 1 d . .
Si31 Si 0.0242(2) -0.1222(3) -0.3709(3) 0.0496(18) Uani 1 d . .
Si32 Si -0.0583(2) -0.0806(3) -0.1439(3) 0.0489(17) Uani 1 d . .
Si33 Si 0.0108(2) 0.1107(3) -0.2787(3) 0.0516(18) Uani 1 d . .
Si41 Si 0.5090(2) -0.3861(3) 0.2374(3) 0.0489(17) Uani 1 d . .
Si42 Si 0.4884(2) -0.5894(3) 0.4024(3) 0.0456(17) Uani 1 d . .
Si43 Si 0.5510(2) -0.6180(3) 0.1606(3) 0.0454(17) Uani 1 d . .
N11 N 0.2775(6) 0.3381(6) 0.0972(7) 0.040(4) Uani 1 d . .
N12 N 0.2761(5) 0.2051(6) 0.0233(7) 0.036(4) Uani 1 d . .
N13 N 0.3036(5) 0.3251(6) -0.0611(7) 0.036(4) Uani 1 d . .
N14 N 0.3513(6) 0.2813(7) 0.0635(8) 0.048(5) Uani 1 d . .
N21 N 0.1871(5) -0.1889(7) 0.0404(7) 0.036(4) Uani 1 d . .
N22 N 0.2339(5) -0.3017(7) -0.0332(7) 0.035(4) Uani 1 d . .
N23 N 0.2363(6) -0.1630(7) -0.0936(7) 0.040(5) Uani 1 d . .
N24 N 0.1586(6) -0.2328(8) -0.0913(9) 0.051(5) Uani 1 d . .
N31 N -0.0021(6) -0.0614(7) -0.3585(7) 0.046(5) Uani 1 d . .
N32 N -0.0541(6) -0.0805(7) -0.2242(8) 0.046(5) Uani 1 d . .
N33 N -0.0248(6) 0.0588(6) -0.2676(7) 0.034(4) Uani 1 d . .
N34 N -0.0881(6) -0.0201(7) -0.3467(9) 0.046(5) Uani 1 d . .
N41 N 0.5279(5) -0.4396(6) 0.2930(7) 0.033(4) Uani 1 d . .
N42 N 0.5251(6) -0.5814(7) 0.3537(8) 0.048(5) Uani 1 d . .
N43 N 0.5583(6) -0.5554(7) 0.2059(7) 0.038(4) Uani 1 d . .
N44 N 0.6004(6) -0.5171(8) 0.3364(8) 0.047(5) Uani 1 d . .
Br1 Br 0.16268(8) 0.31012(10) -0.06512(12) 0.0541(7) Uani 1 d . .
Br2 Br 0.33094(8) -0.19696(10) 0.09619(12) 0.0563(7) Uani 1 d . .
Br3 Br 0.08691(8) -0.04427(10) -0.16156(11) 0.0569(7) Uani 1 d . .
Br4 Br 0.41642(8) -0.53975(10) 0.18316(13) 0.0609(7) Uani 1 d . .
C11 C 0.3604(7) 0.3123(10) 0.1313(10) 0.055(7) Uani 1 d . .
H11A H 0.3554 0.2868 0.1658 0.065 Uiso 1 calc R .
H11B H 0.3932 0.3262 0.1472 0.065 Uiso 1 calc R .
C12 C 0.3273(7) 0.3596(9) 0.1196(10) 0.051(6) Uani 1 d . .
H12A H 0.3324 0.3846 0.0846 0.061 Uiso 1 calc R .
H12B H 0.3329 0.3815 0.1617 0.061 Uiso 1 calc R .
C13 C 0.3612(7) 0.2184(8) 0.0758(11) 0.046(6) Uani 1 d . .
H13A H 0.3697 0.2014 0.0378 0.056 Uiso 1 calc R .
H13B H 0.3874 0.2123 0.1178 0.056 Uiso 1 calc R .
C14 C 0.3169(7) 0.1928(9) 0.0818(11) 0.057(7) Uani 1 d . .
H14A H 0.3210 0.1517 0.0865 0.068 Uiso 1 calc R .
H14B H 0.3110 0.2072 0.1230 0.068 Uiso 1 calc R .
C15 C 0.3788(7) 0.3035(9) 0.0246(11) 0.052(6) Uani 1 d . .
H15A H 0.4087 0.2826 0.0339 0.062 Uiso 1 calc R .
H15B H 0.3862 0.3434 0.0362 0.062 Uiso 1 calc R .
C16 C 0.3500(7) 0.2979(8) -0.0504(11) 0.049(6) Uani 1 d . .
H16A H 0.3668 0.3161 -0.0790 0.058 Uiso 1 calc R .
H16B H 0.3456 0.2578 -0.0631 0.058 Uiso 1 calc R .
C17 C 0.2007(8) 0.2843(10) 0.1286(12) 0.074(8) Uani 1 d . .
H17A H 0.2152 0.2487 0.1228 0.110 Uiso 1 calc R .
H17B H 0.1772 0.2948 0.0861 0.110 Uiso 1 calc R .
H17C H 0.1855 0.2804 0.1639 0.110 Uiso 1 calc R .
C18 C 0.2849(8) 0.3247(10) 0.2402(9) 0.066(7) Uani 1 d . .
H18A H 0.3006 0.2885 0.2409 0.099 Uiso 1 calc R .
H18B H 0.2659 0.3234 0.2710 0.099 Uiso 1 calc R .
H18C H 0.3086 0.3543 0.2545 0.099 Uiso 1 calc R .
C19 C 0.2178(8) 0.4111(10) 0.1542(11) 0.052(6) Uani 1 d . .
C21 C 0.1230(8) -0.2140(9) -0.0581(11) 0.060(7) Uani 1 d . .
H21A H 0.1150 -0.1742 -0.0690 0.072 Uiso 1 calc R .
H21B H 0.0940 -0.2366 -0.0752 0.072 Uiso 1 calc R .
C22 C 0.1429(7) -0.2211(9) 0.0159(11) 0.051(6) Uani 1 d . .
H22A H 0.1201 -0.2076 0.0383 0.062 Uiso 1 calc R .
H22B H 0.1491 -0.2613 0.0269 0.062 Uiso 1 calc R .
C23 C 0.1562(7) -0.2925(9) -0.1054(10) 0.050(6) Uani 1 d . .
H23A H 0.1342 -0.2994 -0.1510 0.060 Uiso 1 calc R .
H23B H 0.1442 -0.3124 -0.0724 0.060 Uiso 1 calc R .
C24 C 0.2038(7) -0.3146(9) -0.1016(10) 0.051(6) Uani 1 d . .
H24A H 0.2026 -0.3555 -0.1098 0.062 Uiso 1 calc R .
H24B H 0.2159 -0.2960 -0.1355 0.062 Uiso 1 calc R .
C25 C 0.1564(7) -0.1947(9) -0.1483(10) 0.052(6) Uani 1 d . .
H25A H 0.1237 -0.1816 -0.1679 0.062 Uiso 1 calc R .
H25B H 0.1649 -0.2161 -0.1836 0.062 Uiso 1 calc R .
C26 C 0.1881(9) -0.1446(9) -0.1293(11) 0.060(7) Uani 1 d . .
H26A H 0.1878 -0.1236 -0.1703 0.072 Uiso 1 calc R .
H26B H 0.1767 -0.1195 -0.0999 0.072 Uiso 1 calc R .
C27 C 0.1306(8) -0.0866(10) 0.0497(10) 0.072(8) Uani 1 d . .
H27A H 0.1071 -0.1012 0.0693 0.107 Uiso 1 calc R .
H27B H 0.1192 -0.0908 0.0006 0.107 Uiso 1 calc R .
H27C H 0.1363 -0.0469 0.0612 0.107 Uiso 1 calc R .
C28 C 0.2382(8) -0.0844(9) 0.0736(11) 0.065(7) Uani 1 d . .
H28A H 0.2665 -0.1078 0.0845 0.098 Uiso 1 calc R .
H28B H 0.2439 -0.0520 0.1039 0.098 Uiso 1 calc R .
H28C H 0.2305 -0.0715 0.0269 0.098 Uiso 1 calc R .
C29 C 0.1977(9) -0.1400(9) 0.1770(10) 0.049(6) Uani 1 d . .
C31 C -0.0858(8) -0.0415(10) -0.4113(10) 0.055(7) Uani 1 d . .
H31A H -0.1087 -0.0213 -0.4485 0.066 Uiso 1 calc R .
H31B H -0.0942 -0.0818 -0.4152 0.066 Uiso 1 calc R .
C32 C -0.0364(8) -0.0339(9) -0.4170(10) 0.059(7) Uani 1 d . .
H32A H -0.0346 -0.0508 -0.4595 0.071 Uiso 1 calc R .
H32B H -0.0290 0.0065 -0.4175 0.071 Uiso 1 calc R .
C33 C -0.1212(8) -0.0559(12) -0.3202(12) 0.077(9) Uani 1 d . .
H33A H -0.1349 -0.0329 -0.2915 0.092 Uiso 1 calc R .
H33B H -0.1471 -0.0707 -0.3584 0.092 Uiso 1 calc R .
C34 C -0.0931(8) -0.1041(9) -0.2794(11) 0.055(6) Uani 1 d . .
H34A H -0.1135 -0.1273 -0.2606 0.066 Uiso 1 calc R .
H34B H -0.0806 -0.1281 -0.3087 0.066 Uiso 1 calc R .
C35 C -0.1009(7) 0.0394(9) -0.3503(11) 0.054(6) Uani 1 d . .
H35A H -0.1353 0.0432 -0.3592 0.065 Uiso 1 calc R .
H35B H -0.0925 0.0576 -0.3877 0.065 Uiso 1 calc R .
C36 C -0.0757(7) 0.0672(9) -0.2854(11) 0.059(7) Uani 1 d . .
H36A H -0.0826 0.1078 -0.2891 0.071 Uiso 1 calc R .
H36B H -0.0871 0.0518 -0.2492 0.071 Uiso 1 calc R .
C37 C 0.0370(8) -0.1623(10) -0.2897(10) 0.063(7) Uani 1 d . .
H37A H 0.0075 -0.1699 -0.2800 0.094 Uiso 1 calc R .
H37B H 0.0578 -0.1402 -0.2530 0.094 Uiso 1 calc R .
H37C H 0.0523 -0.1979 -0.2939 0.094 Uiso 1 calc R .
C38 C -0.0154(9) -0.1655(10) -0.4391(11) 0.081(9) Uani 1 d . .
H38A H -0.0218 -0.1458 -0.4822 0.121 Uiso 1 calc R .
H38B H -0.0449 -0.1720 -0.4292 0.121 Uiso 1 calc R .
H38C H -0.0003 -0.2015 -0.4418 0.121 Uiso 1 calc R .
C39 C 0.0820(8) -0.1085(9) -0.3884(11) 0.050(6) Uani 1 d . .
C41 C 0.6093(6) -0.4573(9) 0.3549(10) 0.048(6) Uani 1 d . .
H41A H 0.6209 -0.4378 0.3212 0.057 Uiso 1 calc R .
H41B H 0.6334 -0.4539 0.3995 0.057 Uiso 1 calc R .
C42 C 0.5645(7) -0.4318(8) 0.3569(9) 0.045(6) Uani 1 d . .
H42A H 0.5546 -0.4494 0.3935 0.054 Uiso 1 calc R .
H42B H 0.5692 -0.3913 0.3668 0.054 Uiso 1 calc R .
C43 C 0.6090(7) -0.5516(8) 0.3991(10) 0.042(6) Uani 1 d . .
H43A H 0.6041 -0.5289 0.4361 0.050 Uiso 1 calc R .
H43B H 0.6415 -0.5662 0.4136 0.050 Uiso 1 calc R .
C44 C 0.5732(7) -0.6004(9) 0.3803(10) 0.055(7) Uani 1 d . .
H44A H 0.5807 -0.6245 0.3464 0.066 Uiso 1 calc R .
H44B H 0.5763 -0.6235 0.4210 0.066 Uiso 1 calc R .
C45 C 0.6317(7) -0.5375(9) 0.2965(9) 0.048(6) Uani 1 d . .
H45A H 0.6387 -0.5778 0.3048 0.058 Uiso 1 calc R .
H45B H 0.6617 -0.5165 0.3096 0.058 Uiso 1 calc R .
C46 C 0.6046(7) -0.5272(9) 0.2211(9) 0.045(6) Uani 1 d . .
H46A H 0.6002 -0.4865 0.2122 0.055 Uiso 1 calc R .
H46B H 0.6225 -0.5426 0.1923 0.055 Uiso 1 calc R .
C47 C 0.4867(8) -0.4154(10) 0.1528(9) 0.064(7) Uani 1 d . .
H47A H 0.4755 -0.3850 0.1202 0.097 Uiso 1 calc R .
H47B H 0.4608 -0.4411 0.1507 0.097 Uiso 1 calc R .
H47C H 0.5120 -0.4357 0.1419 0.097 Uiso 1 calc R .
C48 C 0.5592(8) -0.3395(9) 0.2391(11) 0.066(8) Uani 1 d . .
H48A H 0.5482 -0.3088 0.2070 0.099 Uiso 1 calc R .
H48B H 0.5832 -0.3610 0.2268 0.099 Uiso 1 calc R .
H48C H 0.5726 -0.3241 0.2846 0.099 Uiso 1 calc R .
C49 C 0.4630(8) -0.3417(9) 0.2534(11) 0.051(6) Uani 1 d . .
C110 C 0.2538(8) 0.4578(9) 0.1648(12) 0.069(8) Uani 1 d . .
H11C H 0.2395 0.4932 0.1721 0.104 Uiso 1 calc R .
H11D H 0.2644 0.4611 0.1249 0.104 Uiso 1 calc R .
H11E H 0.2807 0.4493 0.2043 0.104 Uiso 1 calc R .
C111 C 0.1957(9) 0.4134(12) 0.2140(11) 0.091(10) Uani 1 d . .
H11F H 0.1774 0.4479 0.2107 0.136 Uiso 1 calc R .
H11G H 0.2209 0.4128 0.2571 0.136 Uiso 1 calc R .
H11H H 0.1752 0.3809 0.2113 0.136 Uiso 1 calc R .
C112 C 0.1786(9) 0.4208(12) 0.0867(11) 0.091(10) Uani 1 d . .
H11I H 0.1605 0.4542 0.0905 0.136 Uiso 1 calc R .
H11J H 0.1578 0.3882 0.0765 0.136 Uiso 1 calc R .
H11K H 0.1928 0.4262 0.0505 0.136 Uiso 1 calc R .
C113 C 0.3014(9) 0.1081(10) -0.0515(11) 0.074(8) Uani 1 d . .
H11L H 0.2880 0.0863 -0.0927 0.111 Uiso 1 calc R .
H11M H 0.3150 0.0827 -0.0137 0.111 Uiso 1 calc R .
H11N H 0.3259 0.1329 -0.0574 0.111 Uiso 1 calc R .
C114 C 0.2219(8) 0.1871(9) -0.1144(9) 0.065(7) Uani 1 d . .
H11O H 0.2035 0.1595 -0.1466 0.097 Uiso 1 calc R .
H11P H 0.2445 0.2052 -0.1332 0.097 Uiso 1 calc R .
H11Q H 0.2007 0.2155 -0.1058 0.097 Uiso 1 calc R .
C115 C 0.2132(7) 0.1066(9) -0.0054(11) 0.050(6) Uani 1 d . .
C116 C 0.1719(9) 0.1403(10) 0.0017(12) 0.073(8) Uani 1 d . .
H11R H 0.1544 0.1179 0.0253 0.110 Uiso 1 calc R .
H11S H 0.1512 0.1504 -0.0431 0.110 Uiso 1 calc R .
H11T H 0.1834 0.1745 0.0275 0.110 Uiso 1 calc R .
C117 C 0.2367(9) 0.0777(10) 0.0634(11) 0.080(9) Uani 1 d . .
H11U H 0.2145 0.0512 0.0731 0.120 Uiso 1 calc R .
H11V H 0.2455 0.1060 0.0990 0.120 Uiso 1 calc R .
H11W H 0.2648 0.0575 0.0615 0.120 Uiso 1 calc R .
C118 C 0.1939(9) 0.0577(11) -0.0559(12) 0.088(9) Uani 1 d . .
H11X H 0.1698 0.0372 -0.0426 0.133 Uiso 1 calc R .
H11Y H 0.2197 0.0323 -0.0556 0.133 Uiso 1 calc R .
H11Z H 0.1802 0.0730 -0.1014 0.133 Uiso 1 calc R .
C119 C 0.3510(8) 0.4333(9) -0.0757(12) 0.070(8) Uani 1 d . .
H12C H 0.3642 0.4340 -0.0265 0.106 Uiso 1 calc R .
H12D H 0.3436 0.4717 -0.0925 0.106 Uiso 1 calc R .
H12E H 0.3739 0.4170 -0.0954 0.106 Uiso 1 calc R .
C120 C 0.2503(7) 0.4265(8) -0.0678(11) 0.063(7) Uani 1 d . .
H12F H 0.2636 0.4329 -0.0192 0.095 Uiso 1 calc R .
H12G H 0.2222 0.4030 -0.0764 0.095 Uiso 1 calc R .
H12H H 0.2418 0.4624 -0.0909 0.095 Uiso 1 calc R .
C121 C 0.2725(9) 0.3827(9) -0.1975(10) 0.050(6) Uani 1 d . .
C122 C 0.2290(9) 0.3489(11) -0.2170(11) 0.080(9) Uani 1 d . .
H12I H 0.2189 0.3427 -0.2658 0.120 Uiso 1 calc R .
H12J H 0.2043 0.3689 -0.2044 0.120 Uiso 1 calc R .
H12K H 0.2349 0.3128 -0.1936 0.120 Uiso 1 calc R .
C123 C 0.2604(9) 0.4425(11) -0.2270(12) 0.092(9) Uani 1 d . .
H12L H 0.2349 0.4403 -0.2697 0.138 Uiso 1 calc R .
H12M H 0.2881 0.4592 -0.2350 0.138 Uiso 1 calc R .
H12N H 0.2504 0.4657 -0.1951 0.138 Uiso 1 calc R .
C124 C 0.3091(10) 0.3600(13) -0.2242(13) 0.110(11) Uani 1 d . .
H12O H 0.2961 0.3547 -0.2730 0.165 Uiso 1 calc R .
H12P H 0.3202 0.3240 -0.2026 0.165 Uiso 1 calc R .
H12Q H 0.3355 0.3864 -0.2148 0.165 Uiso 1 calc R .
C210 C 0.2479(8) -0.1628(11) 0.2106(10) 0.069(8) Uani 1 d . .
H21C H 0.2512 -0.1737 0.2572 0.103 Uiso 1 calc R .
H21D H 0.2709 -0.1336 0.2104 0.103 Uiso 1 calc R .
H21E H 0.2532 -0.1955 0.1855 0.103 Uiso 1 calc R .
C211 C 0.1924(11) -0.0836(11) 0.2124(12) 0.098(10) Uani 1 d . .
H21F H 0.2007 -0.0895 0.2612 0.147 Uiso 1 calc R .
H21G H 0.1598 -0.0706 0.1953 0.147 Uiso 1 calc R .
H21H H 0.2132 -0.0553 0.2029 0.147 Uiso 1 calc R .
C212 C 0.1616(10) -0.1811(11) 0.1866(12) 0.092(10) Uani 1 d . .
H21I H 0.1620 -0.1806 0.2338 0.137 Uiso 1 calc R .
H21J H 0.1692 -0.2189 0.1747 0.137 Uiso 1 calc R .
H21K H 0.1303 -0.1705 0.1576 0.137 Uiso 1 calc R .
C213 C 0.2068(8) -0.4158(10) 0.0095(11) 0.072(8) Uani 1 d . .
H21L H 0.1959 -0.4281 -0.0376 0.108 Uiso 1 calc R .
H21M H 0.1802 -0.4005 0.0222 0.108 Uiso 1 calc R .
H21N H 0.2201 -0.4478 0.0386 0.108 Uiso 1 calc R .
C214 C 0.2663(8) -0.3329(9) 0.1085(9) 0.058(7) Uani 1 d . .
H21O H 0.2673 -0.2918 0.1084 0.088 Uiso 1 calc R .
H21P H 0.2967 -0.3475 0.1363 0.088 Uiso 1 calc R .
H21Q H 0.2416 -0.3454 0.1270 0.088 Uiso 1 calc R .
C215 C 0.3080(7) -0.3927(9) 0.0096(10) 0.048(6) Uani 1 d . .
C216 C 0.3207(9) -0.4455(9) 0.0548(11) 0.083(9) Uani 1 d . .
H21R H 0.3467 -0.4653 0.0453 0.124 Uiso 1 calc R .
H21S H 0.2934 -0.4703 0.0453 0.124 Uiso 1 calc R .
H21T H 0.3302 -0.4343 0.1023 0.124 Uiso 1 calc R .
C217 C 0.3485(8) -0.3515(10) 0.0295(12) 0.076(8) Uani 1 d . .
H21U H 0.3760 -0.3681 0.0205 0.114 Uiso 1 calc R .
H21V H 0.3562 -0.3429 0.0776 0.114 Uiso 1 calc R .
H21W H 0.3396 -0.3170 0.0032 0.114 Uiso 1 calc R .
C218 C 0.2976(8) -0.4078(10) -0.0653(11) 0.067(7) Uani 1 d . .
H21X H 0.3233 -0.4309 -0.0711 0.101 Uiso 1 calc R .
H21Y H 0.2949 -0.3735 -0.0919 0.101 Uiso 1 calc R .
H21Z H 0.2681 -0.4288 -0.0807 0.101 Uiso 1 calc R .
C219 C 0.3269(9) -0.2049(9) -0.0913(12) 0.075(8) Uani 1 d . .
H22C H 0.3391 -0.1947 -0.0436 0.113 Uiso 1 calc R .
H22D H 0.3520 -0.2014 -0.1122 0.113 Uiso 1 calc R .
H22E H 0.3156 -0.2437 -0.0954 0.113 Uiso 1 calc R .
C220 C 0.2511(10) -0.1805(11) -0.2254(9) 0.086(9) Uani 1 d . .
H22F H 0.2273 -0.1535 -0.2501 0.128 Uiso 1 calc R .
H22G H 0.2365 -0.2173 -0.2261 0.128 Uiso 1 calc R .
H22H H 0.2761 -0.1830 -0.2466 0.128 Uiso 1 calc R .
C221 C 0.2985(8) -0.0830(9) -0.1339(10) 0.045(6) Uani 1 d . .
C222 C 0.2562(9) -0.0426(9) -0.1667(11) 0.074(8) Uani 1 d . .
H22I H 0.2682 -0.0053 -0.1723 0.111 Uiso 1 calc R .
H22J H 0.2361 -0.0400 -0.1374 0.111 Uiso 1 calc R .
H22K H 0.2379 -0.0573 -0.2108 0.111 Uiso 1 calc R .
C223 C 0.3216(9) -0.0646(10) -0.0625(10) 0.082(9) Uani 1 d . .
H22L H 0.3343 -0.0267 -0.0623 0.123 Uiso 1 calc R .
H22M H 0.3471 -0.0904 -0.0406 0.123 Uiso 1 calc R .
H22N H 0.2984 -0.0646 -0.0379 0.123 Uiso 1 calc R .
C224 C 0.3347(10) -0.0779(11) -0.1740(12) 0.098(11) Uani 1 d . .
H22O H 0.3390 -0.0383 -0.1832 0.148 Uiso 1 calc R .
H22P H 0.3229 -0.0982 -0.2168 0.148 Uiso 1 calc R .
H22Q H 0.3648 -0.0939 -0.1474 0.148 Uiso 1 calc R .
C310 C 0.0734(11) -0.0697(13) -0.4505(13) 0.123(13) Uani 1 d . .
H31C H 0.0977 -0.0765 -0.4723 0.184 Uiso 1 calc R .
H31D H 0.0747 -0.0306 -0.4360 0.184 Uiso 1 calc R .
H31E H 0.0425 -0.0777 -0.4824 0.184 Uiso 1 calc R .
C311 C 0.1168(9) -0.0778(12) -0.3301(12) 0.090(9) Uani 1 d . .
H31F H 0.1452 -0.0691 -0.3420 0.135 Uiso 1 calc R .
H31G H 0.1249 -0.1017 -0.2899 0.135 Uiso 1 calc R .
H31H H 0.1025 -0.0430 -0.3208 0.135 Uiso 1 calc R .
C312 C 0.1035(11) -0.1603(11) -0.4077(16) 0.133(14) Uani 1 d . .
H31I H 0.1313 -0.1499 -0.4206 0.200 Uiso 1 calc R .
H31J H 0.0806 -0.1787 -0.4458 0.200 Uiso 1 calc R .
H31K H 0.1127 -0.1860 -0.3692 0.200 Uiso 1 calc R .
C313 C -0.1199(7) -0.0616(10) -0.1463(10) 0.062(7) Uani 1 d . .
H31L H -0.1296 -0.0274 -0.1730 0.093 Uiso 1 calc R .
H31M H -0.1210 -0.0553 -0.1003 0.093 Uiso 1 calc R .
H31N H -0.1413 -0.0923 -0.1670 0.093 Uiso 1 calc R .
C314 C -0.0193(8) -0.0225(9) -0.0960(11) 0.071(8) Uani 1 d . .
H31O H -0.0123 0.0036 -0.1280 0.106 Uiso 1 calc R .
H31P H 0.0101 -0.0385 -0.0668 0.106 Uiso 1 calc R .
H31Q H -0.0353 -0.0025 -0.0684 0.106 Uiso 1 calc R .
C315 C -0.0422(8) -0.1500(10) -0.0991(11) 0.055(7) Uani 1 d . .
C316 C -0.0782(10) -0.1948(11) -0.1304(15) 0.110(12) Uani 1 d . .
H31R H -0.0701 -0.2294 -0.1042 0.166 Uiso 1 calc R .
H31S H -0.0784 -0.2018 -0.1769 0.166 Uiso 1 calc R .
H31T H -0.1093 -0.1821 -0.1304 0.166 Uiso 1 calc R .
C317 C 0.0050(9) -0.1677(11) -0.1032(12) 0.081(9) Uani 1 d . .
H31U H 0.0137 -0.2036 -0.0801 0.122 Uiso 1 calc R .
H31V H 0.0284 -0.1393 -0.0816 0.122 Uiso 1 calc R .
H31W H 0.0036 -0.1716 -0.1506 0.122 Uiso 1 calc R .
C318 C -0.0399(11) -0.1445(14) -0.0254(13) 0.124(13) Uani 1 d . .
H31X H -0.0303 -0.1804 -0.0024 0.187 Uiso 1 calc R .
H31Y H -0.0710 -0.1342 -0.0226 0.187 Uiso 1 calc R .
H31Z H -0.0172 -0.1155 -0.0038 0.187 Uiso 1 calc R .
C319 C 0.0640(7) 0.0772(10) -0.2939(11) 0.066(7) Uani 1 d . .
H32C H 0.0918 0.1004 -0.2734 0.098 Uiso 1 calc R .
H32D H 0.0590 0.0741 -0.3425 0.098 Uiso 1 calc R .
H32E H 0.0688 0.0398 -0.2736 0.098 Uiso 1 calc R .
C320 C -0.0198(9) 0.1530(10) -0.3544(11) 0.081(9) Uani 1 d . .
H32F H -0.0013 0.1866 -0.3558 0.121 Uiso 1 calc R .
H32G H -0.0509 0.1641 -0.3522 0.121 Uiso 1 calc R .
H32H H -0.0234 0.1307 -0.3952 0.121 Uiso 1 calc R .
C321 C 0.0291(12) 0.1592(11) -0.2043(15) 0.104(12) Uani 1 d . .
C322 C 0.0587(11) 0.1221(12) -0.1402(12) 0.111(12) Uani 1 d . .
H32I H 0.0756 0.1470 -0.1034 0.166 Uiso 1 calc R .
H32J H 0.0812 0.0985 -0.1534 0.166 Uiso 1 calc R .
H32K H 0.0371 0.0983 -0.1252 0.166 Uiso 1 calc R .
C323 C -0.0150(11) 0.1765(13) -0.1837(14) 0.114(12) Uani 1 d . .
H32L H -0.0067 0.2070 -0.1508 0.172 Uiso 1 calc R .
H32M H -0.0261 0.1442 -0.1637 0.172 Uiso 1 calc R .
H32N H -0.0399 0.1889 -0.2238 0.172 Uiso 1 calc R .
C324 C 0.0580(12) 0.2048(13) -0.2128(15) 0.136(15) Uani 1 d . .
H32O H 0.0848 0.2089 -0.1720 0.204 Uiso 1 calc R .
H32P H 0.0395 0.2394 -0.2208 0.204 Uiso 1 calc R .
H32Q H 0.0693 0.1972 -0.2514 0.204 Uiso 1 calc R .
C410 C 0.4491(9) -0.2910(10) 0.2106(11) 0.084(9) Uani 1 d . .
H41C H 0.4197 -0.2761 0.2152 0.126 Uiso 1 calc R .
H41D H 0.4446 -0.3010 0.1634 0.126 Uiso 1 calc R .
H41E H 0.4738 -0.2626 0.2249 0.126 Uiso 1 calc R .
C411 C 0.4165(10) -0.3771(11) 0.2440(15) 0.113(12) Uani 1 d . .
H41F H 0.3918 -0.3526 0.2502 0.170 Uiso 1 calc R .
H41G H 0.4227 -0.4073 0.2775 0.170 Uiso 1 calc R .
H41H H 0.4061 -0.3932 0.1986 0.170 Uiso 1 calc R .
C412 C 0.4770(10) -0.3215(10) 0.3291(11) 0.088(9) Uani 1 d . .
H41I H 0.4516 -0.2988 0.3359 0.132 Uiso 1 calc R .
H41J H 0.5058 -0.2990 0.3394 0.132 Uiso 1 calc R .
H41K H 0.4825 -0.3542 0.3589 0.132 Uiso 1 calc R .
C413 C 0.5216(9) -0.5750(10) 0.4946(9) 0.077(9) Uani 1 d . .
H41L H 0.5381 -0.5391 0.4984 0.116 Uiso 1 calc R .
H41M H 0.5444 -0.6050 0.5122 0.116 Uiso 1 calc R .
H41N H 0.4994 -0.5735 0.5207 0.116 Uiso 1 calc R .
C414 C 0.4399(7) -0.5368(10) 0.3739(11) 0.068(8) Uani 1 d . .
H41O H 0.4205 -0.5457 0.3278 0.102 Uiso 1 calc R .
H41P H 0.4533 -0.4993 0.3747 0.102 Uiso 1 calc R .
H41Q H 0.4204 -0.5379 0.4041 0.102 Uiso 1 calc R .
C415 C 0.4611(9) -0.6605(10) 0.3966(13) 0.062(7) Uani 1 d . .
C416 C 0.4310(9) -0.6733(9) 0.3246(12) 0.080(9) Uani 1 d . .
H41R H 0.4191 -0.7118 0.3222 0.120 Uiso 1 calc R .
H41S H 0.4501 -0.6693 0.2941 0.120 Uiso 1 calc R .
H41T H 0.4046 -0.6472 0.3113 0.120 Uiso 1 calc R .
C417 C 0.4988(11) -0.7060(10) 0.4159(13) 0.096(10) Uani 1 d . .
H41U H 0.4838 -0.7429 0.4084 0.143 Uiso 1 calc R .
H41V H 0.5169 -0.7020 0.4636 0.143 Uiso 1 calc R .
H41W H 0.5198 -0.7021 0.3881 0.143 Uiso 1 calc R .
C418 C 0.4293(13) -0.6636(14) 0.4438(15) 0.154(17) Uani 1 d . .
H41X H 0.4182 -0.7021 0.4447 0.231 Uiso 1 calc R .
H41Y H 0.4024 -0.6385 0.4268 0.231 Uiso 1 calc R .
H41Z H 0.4476 -0.6522 0.4895 0.231 Uiso 1 calc R .
C419 C 0.6062(7) -0.6615(10) 0.1838(11) 0.070(8) Uani 1 d . .
H42C H 0.6020 -0.6935 0.1530 0.105 Uiso 1 calc R .
H42D H 0.6129 -0.6751 0.2301 0.105 Uiso 1 calc R .
H42E H 0.6325 -0.6385 0.1802 0.105 Uiso 1 calc R .
C420 C 0.5307(8) -0.6061(9) 0.0675(9) 0.045(6) Uani 1 d . .
C421 C 0.5056(8) -0.6577(9) 0.1868(10) 0.057(7) Uani 1 d . .
H42F H 0.4960 -0.6908 0.1581 0.086 Uiso 1 calc R .
H42G H 0.4782 -0.6337 0.1822 0.086 Uiso 1 calc R .
H42H H 0.5187 -0.6695 0.2339 0.086 Uiso 1 calc R .
C422 C 0.5283(9) -0.6603(10) 0.0292(11) 0.073(8) Uani 1 d . .
H42I H 0.5117 -0.6539 -0.0187 0.109 Uiso 1 calc R .
H42J H 0.5114 -0.6884 0.0470 0.109 Uiso 1 calc R .
H42K H 0.5601 -0.6736 0.0342 0.109 Uiso 1 calc R .
C423 C 0.5633(9) -0.5639(12) 0.0493(11) 0.087(9) Uani 1 d . .
H42L H 0.5552 -0.5610 0.0002 0.130 Uiso 1 calc R .
H42M H 0.5959 -0.5765 0.0680 0.130 Uiso 1 calc R .
H42N H 0.5597 -0.5272 0.0682 0.130 Uiso 1 calc R .
C424 C 0.4788(8) -0.5805(11) 0.0458(11) 0.080(9) Uani 1 d . .
H42O H 0.4657 -0.5812 -0.0035 0.120 Uiso 1 calc R .
H42P H 0.4799 -0.5418 0.0618 0.120 Uiso 1 calc R .
H42Q H 0.4590 -0.6029 0.0656 0.120 Uiso 1 calc R .
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'
Br Br -0.2901 2.4595 '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'
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
N12 U1 N13 109.1(6) . . y
N12 U1 N11 106.3(5) . . y
N13 U1 N11 110.3(6) . . y
N12 U1 N14 70.0(5) . . y
N13 U1 N14 68.1(5) . . y
N11 U1 N14 70.9(5) . . y
N12 U1 Br1 111.4(4) . . y
N13 U1 Br1 112.5(4) . . y
N11 U1 Br1 107.0(4) . . y
N14 U1 Br1 177.9(3) . . y
N12 U1 Si12 24.8(4) . . y
N13 U1 Si12 102.9(4) . . y
N11 U1 Si12 129.6(4) . . y
N14 U1 Si12 88.5(4) . . y
Br1 U1 Si12 93.32(12) . . y
N22 U2 N21 109.4(6) . . y
N22 U2 N23 107.3(6) . . y
N21 U2 N23 108.7(6) . . y
N22 U2 N24 67.9(5) . . y
N21 U2 N24 69.7(5) . . y
N23 U2 N24 71.2(6) . . y
N22 U2 Br2 110.6(4) . . y
N21 U2 Br2 109.0(4) . . y
N23 U2 Br2 111.6(4) . . y
N24 U2 Br2 177.2(4) . . y
N32 U3 N31 109.9(6) . . y
N32 U3 N33 108.9(6) . . y
N31 U3 N33 108.0(5) . . y
N32 U3 N34 70.4(6) . . y
N31 U3 N34 70.2(6) . . y
N33 U3 N34 69.3(5) . . y
N32 U3 Br3 108.6(4) . . y
N31 U3 Br3 110.7(4) . . y
N33 U3 Br3 110.7(4) . . y
N34 U3 Br3 178.9(4) . . y
N32 U3 Si33 132.7(4) . . y
N31 U3 Si33 99.2(4) . . y
N33 U3 Si33 24.4(4) . . y
N34 U3 Si33 86.3(4) . . y
Br3 U3 Si33 94.05(12) . . y
N43 U4 N42 108.4(6) . . y
N43 U4 N41 108.0(6) . . y
N42 U4 N41 109.0(6) . . y
N43 U4 N44 69.3(5) . . y
N42 U4 N44 70.5(6) . . y
N41 U4 N44 68.7(5) . . y
N43 U4 Br4 111.1(4) . . y
N42 U4 Br4 109.7(4) . . y
N41 U4 Br4 110.7(4) . . y
N44 U4 Br4 179.4(4) . . y
N43 U4 Si41 101.3(4) . . y
N42 U4 Si41 132.8(5) . . y
N41 U4 Si41 25.0(4) . . y
N44 U4 Si41 87.4(4) . . y
Br4 U4 Si41 92.01(12) . . y
N43 U4 Si43 25.0(4) . . y
N42 U4 Si43 99.7(5) . . y
N41 U4 Si43 132.4(4) . . y
N44 U4 Si43 87.1(4) . . y
Br4 U4 Si43 93.39(12) . . y
Si41 U4 Si43 120.91(16) . . ?
N11 Si11 C17 107.9(9) . . ?
N11 Si11 C18 111.0(9) . . ?
C17 Si11 C18 108.6(11) . . ?
N11 Si11 C19 111.4(9) . . ?
C17 Si11 C19 110.0(11) . . ?
C18 Si11 C19 107.8(10) . . ?
N12 Si12 C115 111.2(9) . . ?
N12 Si12 C114 105.1(9) . . ?
C115 Si12 C114 110.2(10) . . ?
N12 Si12 C113 112.7(9) . . ?
C115 Si12 C113 111.0(11) . . ?
C114 Si12 C113 106.5(10) . . ?
N12 Si12 U1 32.0(5) . . ?
C115 Si12 U1 120.1(7) . . ?
C114 Si12 U1 73.2(7) . . ?
C113 Si12 U1 125.5(8) . . ?
N13 Si13 C119 112.3(9) . . ?
N13 Si13 C120 104.6(8) . . ?
C119 Si13 C120 107.8(10) . . ?
N13 Si13 C121 112.1(9) . . ?
C119 Si13 C121 109.5(10) . . ?
C120 Si13 C121 110.3(10) . . ?
N21 Si21 C29 112.1(8) . . ?
N21 Si21 C27 112.0(9) . . ?
C29 Si21 C27 109.0(10) . . ?
N21 Si21 C28 105.3(9) . . ?
C29 Si21 C28 108.7(10) . . ?
C27 Si21 C28 109.7(11) . . ?
N22 Si22 C214 106.5(9) . . ?
N22 Si22 C215 113.2(9) . . ?
C214 Si22 C215 109.5(10) . . ?
N22 Si22 C213 112.8(9) . . ?
C214 Si22 C213 105.9(10) . . ?
C215 Si22 C213 108.6(11) . . ?
N23 Si23 C221 112.2(9) . . ?
N23 Si23 C220 110.2(10) . . ?
C221 Si23 C220 109.7(10) . . ?
N23 Si23 C219 106.1(9) . . ?
C221 Si23 C219 110.0(11) . . ?
C220 Si23 C219 108.5(12) . . ?
N31 Si31 C38 111.8(10) . . ?
N31 Si31 C37 105.9(9) . . ?
C38 Si31 C37 108.1(11) . . ?
N31 Si31 C39 111.8(9) . . ?
C38 Si31 C39 110.7(11) . . ?
C37 Si31 C39 108.3(10) . . ?
N32 Si32 C313 109.7(9) . . ?
N32 Si32 C314 107.2(10) . . ?
C313 Si32 C314 106.3(10) . . ?
N32 Si32 C315 113.4(10) . . ?
C313 Si32 C315 109.0(10) . . ?
C314 Si32 C315 111.1(11) . . ?
N33 Si33 C320 110.3(10) . . ?
N33 Si33 C321 112.0(12) . . ?
C320 Si33 C321 108.0(13) . . ?
N33 Si33 C319 108.0(10) . . ?
C320 Si33 C319 108.0(11) . . ?
C321 Si33 C319 110.5(14) . . ?
N33 Si33 U3 33.2(5) . . ?
C320 Si33 U3 126.3(9) . . ?
C321 Si33 U3 121.1(10) . . ?
C319 Si33 U3 75.2(8) . . ?
N41 Si41 C47 108.6(9) . . ?
N41 Si41 C49 114.8(9) . . ?
C47 Si41 C49 108.8(11) . . ?
N41 Si41 C48 109.7(9) . . ?
C47 Si41 C48 107.6(10) . . ?
C49 Si41 C48 107.1(11) . . ?
N41 Si41 U4 33.7(5) . . ?
C47 Si41 U4 75.5(7) . . ?
C49 Si41 U4 121.5(8) . . ?
C48 Si41 U4 127.6(8) . . ?
N42 Si42 C415 114.1(10) . . ?
N42 Si42 C414 108.1(10) . . ?
C415 Si42 C414 107.9(11) . . ?
N42 Si42 C413 110.2(10) . . ?
C415 Si42 C413 108.2(11) . . ?
C414 Si42 C413 108.2(10) . . ?
N43 Si43 C420 112.2(9) . . ?
N43 Si43 C421 105.0(9) . . ?
C420 Si43 C421 110.2(10) . . ?
N43 Si43 C419 112.2(10) . . ?
C420 Si43 C419 109.3(10) . . ?
C421 Si43 C419 107.8(11) . . ?
N43 Si43 U4 32.0(5) . . ?
C420 Si43 U4 118.4(7) . . ?
C421 Si43 U4 73.6(7) . . ?
C419 Si43 U4 128.4(7) . . ?
C12 N11 Si11 118.4(12) . . ?
C12 N11 U1 112.5(12) . . ?
Si11 N11 U1 128.0(9) . . ?
C14 N12 Si12 117.8(14) . . ?
C14 N12 U1 116.8(13) . . ?
Si12 N12 U1 123.2(8) . . ?
C16 N13 Si13 116.7(12) . . ?
C16 N13 U1 117.1(12) . . ?
Si13 N13 U1 123.7(8) . . ?
C15 N14 C13 110.2(17) . . ?
C15 N14 C11 111.8(17) . . ?
C13 N14 C11 110.2(17) . . ?
C15 N14 U1 110.9(12) . . ?
C13 N14 U1 107.9(11) . . ?
C11 N14 U1 105.7(11) . . ?
C22 N21 Si21 118.7(12) . . ?
C22 N21 U2 115.6(12) . . ?
Si21 N21 U2 124.1(9) . . ?
C24 N22 Si22 116.1(13) . . ?
C24 N22 U2 118.1(12) . . ?
Si22 N22 U2 125.4(8) . . ?
C26 N23 Si23 116.9(13) . . ?
C26 N23 U2 114.5(13) . . ?
Si23 N23 U2 126.9(9) . . ?
C23 N24 C25 116.9(18) . . ?
C23 N24 C21 112.8(17) . . ?
C25 N24 C21 108.8(16) . . ?
C23 N24 U2 106.8(12) . . ?
C25 N24 U2 104.6(12) . . ?
C21 N24 U2 106.3(13) . . ?
C32 N31 Si31 119.2(13) . . ?
C32 N31 U3 115.4(13) . . ?
Si31 N31 U3 123.5(8) . . ?
C34 N32 Si32 118.8(14) . . ?
C34 N32 U3 114.5(12) . . ?
Si32 N32 U3 125.2(9) . . ?
C36 N33 Si33 120.8(13) . . ?
C36 N33 U3 114.0(12) . . ?
Si33 N33 U3 122.5(8) . . ?
C31 N34 C35 112.2(18) . . ?
C31 N34 C33 110.7(17) . . ?
C35 N34 C33 111.7(18) . . ?
C31 N34 U3 107.4(12) . . ?
C35 N34 U3 108.5(12) . . ?
C33 N34 U3 106.2(12) . . ?
C42 N41 Si41 122.0(12) . . ?
C42 N41 U4 115.1(11) . . ?
Si41 N41 U4 121.3(7) . . ?
C44 N42 Si42 118.5(12) . . ?
C44 N42 U4 114.2(12) . . ?
Si42 N42 U4 126.0(9) . . ?
C46 N43 Si43 117.3(13) . . ?
C46 N43 U4 117.8(12) . . ?
Si43 N43 U4 123.0(8) . . ?
C41 N44 C43 109.5(15) . . ?
C41 N44 C45 111.0(17) . . ?
C43 N44 C45 109.5(16) . . ?
C41 N44 U4 108.7(11) . . ?
C43 N44 U4 109.0(11) . . ?
C45 N44 U4 109.0(11) . . ?
C12 C11 N14 107.2(17) . . ?
C11 C12 N11 110.0(18) . . ?
C14 C13 N14 106.4(17) . . ?
N12 C14 C13 112.5(17) . . ?
N14 C15 C16 107.7(17) . . ?
N13 C16 C15 108.6(16) . . ?
C110 C19 C112 109(2) . . ?
C110 C19 C111 107.9(19) . . ?
C112 C19 C111 109.2(19) . . ?
C110 C19 Si11 110.9(15) . . ?
C112 C19 Si11 110.0(16) . . ?
C111 C19 Si11 109.6(17) . . ?
C22 C21 N24 109.2(18) . . ?
N21 C22 C21 109.3(17) . . ?
N24 C23 C24 110.3(17) . . ?
N22 C24 C23 105.6(17) . . ?
N24 C25 C26 114.1(17) . . ?
N23 C26 C25 109.8(17) . . ?
C212 C29 C210 110(2) . . ?
C212 C29 C211 108.4(19) . . ?
C210 C29 C211 108(2) . . ?
C212 C29 Si21 109.8(16) . . ?
C210 C29 Si21 110.8(15) . . ?
C211 C29 Si21 109.5(15) . . ?
N34 C31 C32 110.4(17) . . ?
N31 C32 C31 109.0(17) . . ?
C34 C33 N34 108.4(18) . . ?
N32 C34 C33 108.5(18) . . ?
N34 C35 C36 109.4(17) . . ?
N33 C36 C35 111.6(18) . . ?
C312 C39 C311 111(2) . . ?
C312 C39 C310 104(2) . . ?
C311 C39 C310 106(2) . . ?
C312 C39 Si31 113.4(18) . . ?
C311 C39 Si31 111.6(15) . . ?
C310 C39 Si31 109.6(17) . . ?
N44 C41 C42 108.0(16) . . ?
N41 C42 C41 110.7(16) . . ?
N44 C43 C44 105.8(15) . . ?
N42 C44 C43 112.9(17) . . ?
N44 C45 C46 106.6(16) . . ?
N43 C46 C45 108.0(15) . . ?
C410 C49 C412 107.0(19) . . ?
C410 C49 C411 106.5(19) . . ?
C412 C49 C411 103.9(19) . . ?
C410 C49 Si41 116.6(16) . . ?
C412 C49 Si41 111.8(16) . . ?
C411 C49 Si41 110.2(17) . . ?
C116 C115 C117 107.4(19) . . ?
C116 C115 C118 108.6(19) . . ?
C117 C115 C118 105.1(19) . . ?
C116 C115 Si12 111.1(16) . . ?
C117 C115 Si12 113.3(15) . . ?
C118 C115 Si12 111.1(16) . . ?
C124 C121 C122 113(2) . . ?
C124 C121 C123 107(2) . . ?
C122 C121 C123 108(2) . . ?
C124 C121 Si13 110.9(18) . . ?
C122 C121 Si13 109.6(15) . . ?
C123 C121 Si13 107.6(16) . . ?
C217 C215 C218 108.9(19) . . ?
C217 C215 C216 109.4(18) . . ?
C218 C215 C216 111.1(19) . . ?
C217 C215 Si22 110.0(16) . . ?
C218 C215 Si22 107.7(14) . . ?
C216 C215 Si22 109.6(16) . . ?
C223 C221 C224 109(2) . . ?
C223 C221 C222 108.4(19) . . ?
C224 C221 C222 108.4(19) . . ?
C223 C221 Si23 110.2(15) . . ?
C224 C221 Si23 111.2(16) . . ?
C222 C221 Si23 109.6(15) . . ?
C317 C315 C316 110(2) . . ?
C317 C315 C318 109(2) . . ?
C316 C315 C318 107(2) . . ?
C317 C315 Si32 108.8(16) . . ?
C316 C315 Si32 111.4(17) . . ?
C318 C315 Si32 110.3(19) . . ?
C324 C321 C323 115(3) . . ?
C324 C321 C322 109(3) . . ?
C323 C321 C322 102(3) . . ?
C324 C321 Si33 114(3) . . ?
C323 C321 Si33 109.3(19) . . ?
C322 C321 Si33 106.9(18) . . ?
C416 C415 C417 106(2) . . ?
C416 C415 C418 109(2) . . ?
C417 C415 C418 110(2) . . ?
C416 C415 Si42 111.1(16) . . ?
C417 C415 Si42 110.8(18) . . ?
C418 C415 Si42 109.8(18) . . ?
C422 C420 C423 111.3(18) . . ?
C422 C420 C424 106.9(17) . . ?
C423 C420 C424 108(2) . . ?
C422 C420 Si43 111.5(16) . . ?
C423 C420 Si43 109.2(14) . . ?
C424 C420 Si43 109.4(14) . . ?
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 N12 2.192(15) . y
U1 N13 2.209(15) . y
U1 N11 2.211(14) . y
U1 N14 2.669(17) . y
U1 Br1 2.834(2) . y
U1 Si12 3.463(6) . ?
U2 N22 2.198(15) . y
U2 N21 2.198(14) . y
U2 N23 2.212(14) . y
U2 N24 2.679(17) . y
U2 Br2 2.823(3) . y
U3 N32 2.205(17) . y
U3 N31 2.220(15) . y
U3 N33 2.247(14) . y
U3 N34 2.668(16) . y
U3 Br3 2.835(2) . y
U3 Si33 3.466(7) . ?
U4 N43 2.183(16) . y
U4 N42 2.217(15) . y
U4 N41 2.235(14) . y
U4 N44 2.658(16) . y
U4 Br4 2.823(3) . y
U4 Si41 3.440(7) . ?
U4 Si43 3.459(6) . ?
Si11 N11 1.702(16) . ?
Si11 C17 1.86(2) . ?
Si11 C18 1.859(19) . ?
Si11 C19 1.91(2) . ?
Si12 N12 1.738(16) . ?
Si12 C115 1.85(2) . ?
Si12 C114 1.87(2) . ?
Si12 C113 1.88(2) . ?
Si13 N13 1.726(16) . ?
Si13 C119 1.89(2) . ?
Si13 C120 1.91(2) . ?
Si13 C121 1.93(2) . ?
Si21 N21 1.736(16) . ?
Si21 C29 1.88(2) . ?
Si21 C27 1.89(2) . ?
Si21 C28 1.90(2) . ?
Si22 N22 1.754(16) . ?
Si22 C214 1.87(2) . ?
Si22 C215 1.88(2) . ?
Si22 C213 1.91(2) . ?
Si23 N23 1.700(16) . ?
Si23 C221 1.87(2) . ?
Si23 C220 1.88(2) . ?
Si23 C219 1.90(2) . ?
Si31 N31 1.709(17) . ?
Si31 C38 1.86(2) . ?
Si31 C37 1.88(2) . ?
Si31 C39 1.90(2) . ?
Si32 N32 1.718(16) . ?
Si32 C313 1.88(2) . ?
Si32 C314 1.89(2) . ?
Si32 C315 1.89(2) . ?
Si33 N33 1.695(16) . ?
Si33 C320 1.86(2) . ?
Si33 C321 1.88(3) . ?
Si33 C319 1.89(2) . ?
Si41 N41 1.699(15) . ?
Si41 C47 1.823(19) . ?
Si41 C49 1.85(2) . ?
Si41 C48 1.86(2) . ?
Si42 N42 1.718(18) . ?
Si42 C415 1.87(2) . ?
Si42 C414 1.87(2) . ?
Si42 C413 1.91(2) . ?
Si43 N43 1.745(17) . ?
Si43 C420 1.869(19) . ?
Si43 C421 1.87(2) . ?
Si43 C419 1.88(2) . ?
N11 C12 1.51(2) . ?
N12 C14 1.47(2) . ?
N13 C16 1.49(2) . ?
N14 C15 1.42(2) . ?
N14 C13 1.54(2) . ?
N14 C11 1.54(2) . ?
N21 C22 1.48(2) . ?
N22 C24 1.47(2) . ?
N23 C26 1.47(3) . ?
N24 C23 1.45(2) . ?
N24 C25 1.48(2) . ?
N24 C21 1.50(3) . ?
N31 C32 1.48(2) . ?
N32 C34 1.48(2) . ?
N33 C36 1.47(2) . ?
N34 C31 1.46(2) . ?
N34 C35 1.47(2) . ?
N34 C33 1.53(3) . ?
N41 C42 1.45(2) . ?
N42 C44 1.45(2) . ?
N43 C46 1.48(2) . ?
N44 C41 1.48(2) . ?
N44 C43 1.50(2) . ?
N44 C45 1.51(2) . ?
C11 C12 1.47(3) . ?
C13 C14 1.50(3) . ?
C15 C16 1.54(3) . ?
C19 C110 1.52(3) . ?
C19 C112 1.55(3) . ?
C19 C111 1.58(3) . ?
C21 C22 1.48(3) . ?
C23 C24 1.50(3) . ?
C25 C26 1.50(3) . ?
C29 C212 1.52(3) . ?
C29 C210 1.55(3) . ?
C29 C211 1.57(3) . ?
C31 C32 1.53(3) . ?
C33 C34 1.52(3) . ?
C35 C36 1.49(3) . ?
C39 C312 1.50(3) . ?
C39 C311 1.52(3) . ?
C39 C310 1.55(3) . ?
C41 C42 1.48(3) . ?
C43 C44 1.55(3) . ?
C45 C46 1.55(2) . ?
C49 C410 1.49(3) . ?
C49 C412 1.58(3) . ?
C49 C411 1.59(3) . ?
C115 C116 1.52(3) . ?
C115 C117 1.55(3) . ?
C115 C118 1.56(3) . ?
C121 C124 1.47(3) . ?
C121 C122 1.48(3) . ?
C121 C123 1.55(3) . ?
C215 C217 1.52(3) . ?
C215 C218 1.54(3) . ?
C215 C216 1.55(3) . ?
C221 C223 1.50(3) . ?
C221 C224 1.56(3) . ?
C221 C222 1.57(3) . ?
C315 C317 1.50(3) . ?
C315 C316 1.52(3) . ?
C315 C318 1.52(3) . ?
C321 C324 1.43(4) . ?
C321 C323 1.56(4) . ?
C321 C322 1.62(4) . ?
C415 C416 1.53(3) . ?
C415 C417 1.53(3) . ?
C415 C418 1.57(3) . ?
C420 C422 1.51(3) . ?
C420 C423 1.53(3) . ?
C420 C424 1.60(3) . ?
