#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:22:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179324 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/21/4322191.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_4322191
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 Cl N4 Si3 U'
_chemical_formula_weight         759.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.69
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.7553(10)
_cell_length_b                   15.1678(10)
_cell_length_c                   22.7921(10)
_cell_measurement_reflns_used    42988
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     7028.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42973
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    4.815
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Pale_orange
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.692
_refine_diff_density_min         -3.620
_refine_diff_density_rms         0.210
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.255(7)
_refine_ls_extinction_coef       0.00013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         24510
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.195
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                21578
_reflns_number_total             24510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990563f_1.cif
_cod_data_source_block           unclm
_cod_original_cell_volume        7028.3(6)
_cod_database_code               4322191
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.41167(2) 0.80706(3) 0.41372(2) 0.02914(11) Uani 1 1 d . . .
U2 U -0.08862(2) 0.77841(3) -0.08855(2) 0.03272(12) Uani 1 1 d . . .
U3 U 0.41091(2) 0.58431(3) 0.92673(2) 0.02949(11) Uani 1 1 d . . .
U4 U 0.07442(2) 0.98248(3) 0.575188(19) 0.02890(11) Uani 1 1 d . . .
Cl1 Cl 0.42240(18) 0.6338(2) 0.43761(18) 0.0445(8) Uani 1 1 d . . .
Cl2 Cl -0.0690(2) 0.9486(3) -0.0557(2) 0.0541(10) Uani 1 1 d . . .
Cl3 Cl 0.45150(18) 0.4184(3) 0.95413(19) 0.0484(9) Uani 1 1 d . . .
Cl4 Cl 0.04742(19) 1.1533(3) 0.55634(19) 0.0522(9) Uani 1 1 d . . .
N11 N 0.3180(6) 0.8441(8) 0.3274(6) 0.039(3) Uani 1 1 d . . .
N12 N 0.4956(5) 0.8590(8) 0.3993(5) 0.036(2) Uani 1 1 d . . .
N13 N 0.4104(5) 0.8711(8) 0.5002(5) 0.038(3) Uani 1 1 d . . .
N14 N 0.4033(5) 0.9824(8) 0.3978(5) 0.035(2) Uani 1 1 d . . .
N21 N -0.1863(6) 0.7486(8) -0.1726(6) 0.042(3) Uani 1 1 d . . .
N22 N -0.0881(6) 0.7083(10) -0.0035(6) 0.059(4) Uani 1 1 d . . .
N23 N -0.0074(6) 0.7263(10) -0.1065(6) 0.048(3) Uani 1 1 d . . .
N24 N -0.1022(7) 0.6070(9) -0.1111(8) 0.061(4) Uani 1 1 d . . .
N31 N 0.4196(5) 0.6503(8) 1.0175(5) 0.033(2) Uani 1 1 d . . .
N32 N 0.3043(5) 0.5955(8) 0.8557(5) 0.038(3) Uani 1 1 d . . .
N33 N 0.4759(5) 0.6520(8) 0.8924(5) 0.038(3) Uani 1 1 d . . .
N34 N 0.3788(5) 0.7525(7) 0.9020(5) 0.034(2) Uani 1 1 d . . .
N41 N -0.0100(5) 0.9149(8) 0.5805(5) 0.037(3) Uani 1 1 d . . .
N42 N 0.1606(5) 0.9675(8) 0.6730(4) 0.032(2) Uani 1 1 d . . .
N43 N 0.0976(5) 0.9209(8) 0.4992(5) 0.033(2) Uani 1 1 d . . .
N44 N 0.1025(6) 0.8124(9) 0.6016(5) 0.041(3) Uani 1 1 d . . .
Si11 Si 0.28991(19) 0.7849(3) 0.25480(17) 0.0422(9) Uani 1 1 d . . .
Si12 Si 0.57582(18) 0.8315(3) 0.4517(2) 0.0407(9) Uani 1 1 d . . .
Si13 Si 0.36007(18) 0.8385(3) 0.53526(18) 0.0374(8) Uani 1 1 d . . .
Si21 Si -0.21971(19) 0.8143(3) -0.24238(19) 0.0462(10) Uani 1 1 d . . .
Si22 Si -0.1293(2) 0.7440(4) 0.0398(2) 0.0598(15) Uani 1 1 d . . .
Si23 Si 0.07519(18) 0.7510(3) -0.05934(18) 0.0420(9) Uani 1 1 d . . .
Si31 Si 0.39377(16) 0.6039(3) 1.07040(16) 0.0347(8) Uani 1 1 d . . .
Si32 Si 0.25638(18) 0.5097(3) 0.80511(19) 0.0408(9) Uani 1 1 d . . .
Si33 Si 0.56087(17) 0.6355(3) 0.92421(19) 0.0408(9) Uani 1 1 d . . .
Si41 Si -0.05398(18) 0.9521(3) 0.61916(17) 0.0404(9) Uani 1 1 d . . .
Si42 Si 0.23102(16) 1.0313(3) 0.69887(17) 0.0350(8) Uani 1 1 d . . .
Si43 Si 0.0473(2) 0.9399(3) 0.41678(17) 0.0459(10) Uani 1 1 d . . .
C101 C 0.3404(7) 1.0017(11) 0.3369(8) 0.052(4) Uani 1 1 d . . .
H1A H 0.3486 1.0021 0.2982 0.063 Uiso 1 1 calc R . .
H1B H 0.3234 1.0597 0.3406 0.063 Uiso 1 1 calc R . .
C102 C 0.2902(7) 0.9296(11) 0.3298(7) 0.046(4) Uani 1 1 d . . .
H2A H 0.2799 0.9318 0.3672 0.055 Uiso 1 1 calc R . .
H2B H 0.2494 0.9390 0.2895 0.055 Uiso 1 1 calc R . .
C103 C 0.4600(8) 1.0116(12) 0.3887(8) 0.054(4) Uani 1 1 d . . .
H3A H 0.4965 1.0264 0.4314 0.065 Uiso 1 1 calc R . .
H3B H 0.4483 1.0647 0.3613 0.065 Uiso 1 1 calc R . .
C104 C 0.4818(7) 0.9388(11) 0.3559(7) 0.048(4) Uani 1 1 d . . .
H4A H 0.4470 0.9262 0.3117 0.058 Uiso 1 1 calc R . .
H4B H 0.5215 0.9568 0.3523 0.058 Uiso 1 1 calc R . .
C105 C 0.4029(8) 1.0231(11) 0.4566(8) 0.049(4) Uani 1 1 d . . .
H5A H 0.3575 1.0309 0.4500 0.059 Uiso 1 1 calc R . .
H5B H 0.4242 1.0810 0.4650 0.059 Uiso 1 1 calc R . .
C106 C 0.4409(7) 0.9602(10) 0.5157(8) 0.046(3) Uani 1 1 d . . .
H6A H 0.4871 0.9565 0.5243 0.055 Uiso 1 1 calc R . .
H6B H 0.4394 0.9834 0.5551 0.055 Uiso 1 1 calc R . .
C107 C 0.2815(10) 0.8600(13) 0.1852(8) 0.066(5) Uani 1 1 d . . .
H7A H 0.2592 0.8288 0.1438 0.099 Uiso 1 1 calc R . .
H7B H 0.3249 0.8780 0.1914 0.099 Uiso 1 1 calc R . .
H7C H 0.2562 0.9117 0.1846 0.099 Uiso 1 1 calc R . .
C108 C 0.3542(8) 0.7044(14) 0.2655(7) 0.066(5) Uani 1 1 d . . .
H8A H 0.3458 0.6800 0.2232 0.099 Uiso 1 1 calc R . .
H8B H 0.3539 0.6574 0.2943 0.099 Uiso 1 1 calc R . .
H8C H 0.3967 0.7333 0.2848 0.099 Uiso 1 1 calc R . .
C109 C 0.2104(8) 0.7271(13) 0.2322(8) 0.058(4) Uani 1 1 d . . .
C110 C 0.2181(12) 0.661(2) 0.2885(9) 0.102(10) Uani 1 1 d . . .
H10A H 0.1760 0.6335 0.2778 0.154 Uiso 1 1 calc R . .
H10B H 0.2328 0.6930 0.3296 0.154 Uiso 1 1 calc R . .
H10C H 0.2501 0.6162 0.2928 0.154 Uiso 1 1 calc R . .
C111 C 0.1890(11) 0.6730(16) 0.1700(10) 0.092(8) Uani 1 1 d . . .
H11A H 0.1426 0.6826 0.1419 0.138 Uiso 1 1 calc R . .
H11B H 0.1967 0.6110 0.1812 0.138 Uiso 1 1 calc R . .
H11C H 0.2141 0.6909 0.1471 0.138 Uiso 1 1 calc R . .
C112 C 0.1546(9) 0.7914(18) 0.2199(14) 0.111(10) Uani 1 1 d . . .
H12A H 0.1132 0.7597 0.2021 0.166 Uiso 1 1 calc R . .
H12B H 0.1532 0.8360 0.1888 0.166 Uiso 1 1 calc R . .
H12C H 0.1620 0.8193 0.2609 0.166 Uiso 1 1 calc R . .
C113 C 0.5712(7) 0.7760(11) 0.5226(7) 0.044(3) Uani 1 1 d . . .
H13A H 0.6136 0.7504 0.5511 0.066 Uiso 1 1 calc R . .
H13B H 0.5382 0.7299 0.5065 0.066 Uiso 1 1 calc R . .
H13C H 0.5594 0.8189 0.5471 0.066 Uiso 1 1 calc R . .
C114 C 0.6292(8) 0.9305(13) 0.4829(9) 0.061(5) Uani 1 1 d . . .
H14A H 0.6727 0.9126 0.5151 0.092 Uiso 1 1 calc R . .
H14B H 0.6104 0.9704 0.5031 0.092 Uiso 1 1 calc R . .
H14C H 0.6323 0.9600 0.4466 0.092 Uiso 1 1 calc R . .
C115 C 0.6120(7) 0.7550(11) 0.4118(8) 0.048(4) Uani 1 1 d . . .
C116 C 0.6798(8) 0.7197(16) 0.4633(10) 0.075(6) Uani 1 1 d . . .
H16A H 0.6969 0.6782 0.4424 0.112 Uiso 1 1 calc R . .
H16B H 0.6746 0.6903 0.4985 0.112 Uiso 1 1 calc R . .
H16C H 0.7103 0.7685 0.4812 0.112 Uiso 1 1 calc R . .
C117 C 0.5688(9) 0.6756(13) 0.3842(8) 0.062(5) Uani 1 1 d . . .
H17A H 0.5888 0.6361 0.3649 0.094 Uiso 1 1 calc R . .
H17B H 0.5260 0.6942 0.3508 0.094 Uiso 1 1 calc R . .
H17C H 0.5637 0.6453 0.4191 0.094 Uiso 1 1 calc R . .
C118 C 0.6218(11) 0.8017(16) 0.3576(11) 0.086(7) Uani 1 1 d . . .
H18A H 0.6423 0.7615 0.3391 0.129 Uiso 1 1 calc R . .
H18B H 0.6499 0.8527 0.3757 0.129 Uiso 1 1 calc R . .
H18C H 0.5796 0.8206 0.3234 0.129 Uiso 1 1 calc R . .
C119 C 0.2991(7) 0.7571(12) 0.4772(7) 0.054(4) Uani 1 1 d . . .
H19A H 0.2725 0.7857 0.4355 0.081 Uiso 1 1 calc R . .
H19B H 0.2709 0.7359 0.4958 0.081 Uiso 1 1 calc R . .
H19C H 0.3225 0.7078 0.4704 0.081 Uiso 1 1 calc R . .
C120 C 0.3167(8) 0.9364(13) 0.5465(8) 0.059(5) Uani 1 1 d . . .
H20A H 0.2836 0.9564 0.5040 0.088 Uiso 1 1 calc R . .
H20B H 0.3482 0.9833 0.5675 0.088 Uiso 1 1 calc R . .
H20C H 0.2956 0.9205 0.5737 0.088 Uiso 1 1 calc R . .
C121 C 0.4059(7) 0.7832(12) 0.6174(7) 0.045(3) Uani 1 1 d . . .
C122 C 0.3614(10) 0.7430(16) 0.6421(9) 0.078(6) Uani 1 1 d . . .
H22A H 0.3875 0.7163 0.6847 0.117 Uiso 1 1 calc R . .
H22B H 0.3343 0.6983 0.6115 0.117 Uiso 1 1 calc R . .
H22C H 0.3335 0.7884 0.6463 0.117 Uiso 1 1 calc R . .
C123 C 0.4496(8) 0.8502(16) 0.6701(8) 0.075(6) Uani 1 1 d . . .
H23A H 0.4763 0.8195 0.7108 0.113 Uiso 1 1 calc R . .
H23B H 0.4220 0.8931 0.6775 0.113 Uiso 1 1 calc R . .
H23C H 0.4780 0.8803 0.6550 0.113 Uiso 1 1 calc R . .
C124 C 0.4498(10) 0.7106(16) 0.6114(8) 0.080(7) Uani 1 1 d . . .
H24A H 0.4720 0.6797 0.6529 0.120 Uiso 1 1 calc R . .
H24B H 0.4823 0.7370 0.6001 0.120 Uiso 1 1 calc R . .
H24C H 0.4230 0.6694 0.5773 0.120 Uiso 1 1 calc R . .
C201 C -0.1672(9) 0.5932(12) -0.1716(10) 0.072(6) Uani 1 1 d . . .
H20D H -0.1604 0.5964 -0.2110 0.086 Uiso 1 1 calc R . .
H20E H -0.1844 0.5345 -0.1699 0.086 Uiso 1 1 calc R . .
C202 C -0.2154(7) 0.6609(14) -0.1752(9) 0.063(5) Uani 1 1 d . . .
H20F H -0.2560 0.6545 -0.2163 0.075 Uiso 1 1 calc R . .
H20G H -0.2262 0.6540 -0.1384 0.075 Uiso 1 1 calc R . .
C203 C -0.1032(11) 0.5645(13) -0.0518(11) 0.091(8) Uani 1 1 d . . .
H20H H -0.1485 0.5613 -0.0576 0.109 Uiso 1 1 calc R . .
H20I H -0.0858 0.5044 -0.0465 0.109 Uiso 1 1 calc R . .
C204 C -0.0627(9) 0.6172(13) 0.0069(9) 0.070(6) Uani 1 1 d . . .
H20J H -0.0168 0.6171 0.0145 0.084 Uiso 1 1 calc R . .
H20K H -0.0646 0.5917 0.0456 0.084 Uiso 1 1 calc R . .
C205 C -0.0450(9) 0.5760(12) -0.1219(9) 0.068(5) Uani 1 1 d . . .
H20L H -0.0579 0.5250 -0.1514 0.081 Uiso 1 1 calc R . .
H20M H -0.0085 0.5585 -0.0800 0.081 Uiso 1 1 calc R . .
C206 C -0.0244(8) 0.6493(14) -0.1513(8) 0.064(5) Uani 1 1 d . . .
H20N H 0.0138 0.6315 -0.1576 0.077 Uiso 1 1 calc R . .
H20O H -0.0603 0.6647 -0.1942 0.077 Uiso 1 1 calc R . .
C207 C -0.2316(11) 0.7496(16) -0.3165(8) 0.084(7) Uani 1 1 d . . .
H20P H -0.2414 0.7895 -0.3531 0.125 Uiso 1 1 calc R . .
H20Q H -0.2679 0.7087 -0.3277 0.125 Uiso 1 1 calc R . .
H20R H -0.1918 0.7170 -0.3075 0.125 Uiso 1 1 calc R . .
C208 C -0.3006(9) 0.8666(19) -0.2558(13) 0.100(9) Uani 1 1 d . . .
C209 C -0.1582(8) 0.9023(12) -0.2277(7) 0.055(4) Uani 1 1 d . . .
H20S H -0.1785 0.9502 -0.2584 0.083 Uiso 1 1 calc R . .
H20T H -0.1218 0.8786 -0.2339 0.083 Uiso 1 1 calc R . .
H20U H -0.1422 0.9241 -0.1832 0.083 Uiso 1 1 calc R . .
C210 C -0.3297(13) 0.9265(19) -0.3151(13) 0.147(14) Uani 1 1 d . . .
H21A H -0.3713 0.9499 -0.3199 0.221 Uiso 1 1 calc R . .
H21B H -0.3368 0.8934 -0.3541 0.221 Uiso 1 1 calc R . .
H21C H -0.2996 0.9748 -0.3093 0.221 Uiso 1 1 calc R . .
C211 C -0.2843(13) 0.931(3) -0.1949(15) 0.145(14) Uani 1 1 d . . .
H21D H -0.3248 0.9566 -0.1982 0.218 Uiso 1 1 calc R . .
H21E H -0.2554 0.9780 -0.1953 0.218 Uiso 1 1 calc R . .
H21F H -0.2628 0.8983 -0.1542 0.218 Uiso 1 1 calc R . .
C212 C -0.3501(11) 0.796(3) -0.261(2) 0.22(3) Uani 1 1 d . . .
H21G H -0.3783 0.8187 -0.2426 0.337 Uiso 1 1 calc R . .
H21H H -0.3269 0.7444 -0.2365 0.337 Uiso 1 1 calc R . .
H21I H -0.3766 0.7807 -0.3065 0.337 Uiso 1 1 calc R . .
C213 C -0.1850(9) 0.835(2) -0.0092(10) 0.109(11) Uani 1 1 d . . .
H21J H -0.2302 0.8190 -0.0209 0.163 Uiso 1 1 calc R . .
H21K H -0.1800 0.8443 -0.0488 0.163 Uiso 1 1 calc R . .
H21L H -0.1737 0.8885 0.0167 0.163 Uiso 1 1 calc R . .
C214 C -0.1839(10) 0.6549(19) 0.0459(11) 0.100(9) Uani 1 1 d . . .
H21M H -0.2123 0.6326 0.0024 0.150 Uiso 1 1 calc R . .
H21N H -0.2105 0.6790 0.0654 0.150 Uiso 1 1 calc R . .
H21O H -0.1569 0.6073 0.0731 0.150 Uiso 1 1 calc R . .
C215 C -0.0722(8) 0.7855(18) 0.1250(7) 0.071(6) Uani 1 1 d . . .
C216 C -0.0274(10) 0.8539(16) 0.1219(9) 0.078(6) Uani 1 1 d . . .
H21P H 0.0079 0.8641 0.1655 0.117 Uiso 1 1 calc R . .
H21Q H -0.0516 0.9082 0.1049 0.117 Uiso 1 1 calc R . .
H21R H -0.0090 0.8342 0.0931 0.117 Uiso 1 1 calc R . .
C217 C -0.0291(10) 0.709(2) 0.1664(9) 0.114(10) Uani 1 1 d . . .
H21S H 0.0064 0.7317 0.2063 0.172 Uiso 1 1 calc R . .
H21T H -0.0110 0.6771 0.1413 0.172 Uiso 1 1 calc R . .
H21U H -0.0557 0.6687 0.1778 0.172 Uiso 1 1 calc R . .
C218 C -0.1115(11) 0.820(3) 0.1586(10) 0.133(15) Uani 1 1 d . . .
H21V H -0.0866 0.8652 0.1899 0.200 Uiso 1 1 calc R . .
H21W H -0.1206 0.7718 0.1815 0.200 Uiso 1 1 calc R . .
H21X H -0.1527 0.8443 0.1261 0.200 Uiso 1 1 calc R . .
C219 C 0.1262(8) 0.6472(14) -0.0324(8) 0.062(5) Uani 1 1 d . . .
H21Y H 0.1175 0.6109 -0.0705 0.093 Uiso 1 1 calc R . .
H21Z H 0.1148 0.6146 -0.0023 0.093 Uiso 1 1 calc R . .
H22D H 0.1725 0.6626 -0.0106 0.093 Uiso 1 1 calc R . .
C220 C 0.0800(8) 0.8084(15) 0.0152(8) 0.071(6) Uani 1 1 d . . .
H22E H 0.0648 0.8686 0.0040 0.106 Uiso 1 1 calc R . .
H22F H 0.1253 0.8085 0.0491 0.106 Uiso 1 1 calc R . .
H22G H 0.0526 0.7778 0.0311 0.106 Uiso 1 1 calc R . .
C221 C 0.1086(8) 0.8241(15) -0.1044(9) 0.068(5) Uani 1 1 d . . .
C222 C 0.1800(10) 0.8523(19) -0.0597(13) 0.105(9) Uani 1 1 d . . .
H22H H 0.1924 0.8996 -0.0807 0.157 Uiso 1 1 calc R . .
H22I H 0.2091 0.8024 -0.0525 0.157 Uiso 1 1 calc R . .
H22J H 0.1835 0.8727 -0.0180 0.157 Uiso 1 1 calc R . .
C223 C 0.0674(10) 0.9093(16) -0.1258(11) 0.086(7) Uani 1 1 d . . .
H22K H 0.0860 0.9488 -0.1465 0.129 Uiso 1 1 calc R . .
H22L H 0.0676 0.9379 -0.0876 0.129 Uiso 1 1 calc R . .
H22M H 0.0225 0.8949 -0.1568 0.129 Uiso 1 1 calc R . .
C224 C 0.1041(10) 0.774(2) -0.1659(9) 0.098(9) Uani 1 1 d . . .
H22N H 0.1090 0.8152 -0.1958 0.147 Uiso 1 1 calc R . .
H22O H 0.0616 0.7449 -0.1878 0.147 Uiso 1 1 calc R . .
H22P H 0.1387 0.7299 -0.1523 0.147 Uiso 1 1 calc R . .
C301 C 0.3845(6) 0.7949(11) 0.9630(6) 0.042(3) Uani 1 1 d . . .
H30A H 0.3420 0.7938 0.9640 0.050 Uiso 1 1 calc R . .
H30B H 0.3983 0.8565 0.9647 0.050 Uiso 1 1 calc R . .
C302 C 0.4355(8) 0.7439(10) 1.0212(7) 0.051(4) Uani 1 1 d . . .
H30C H 0.4788 0.7511 1.0222 0.061 Uiso 1 1 calc R . .
H30D H 0.4379 0.7684 1.0619 0.061 Uiso 1 1 calc R . .
C303 C 0.3108(6) 0.7562(9) 0.8503(6) 0.036(3) Uani 1 1 d . . .
H30E H 0.3106 0.7544 0.8072 0.043 Uiso 1 1 calc R . .
H30F H 0.2907 0.8118 0.8537 0.043 Uiso 1 1 calc R . .
C304 C 0.2713(6) 0.6803(10) 0.8561(7) 0.044(4) Uani 1 1 d . . .
H30G H 0.2673 0.6855 0.8970 0.053 Uiso 1 1 calc R . .
H30H H 0.2270 0.6815 0.8193 0.053 Uiso 1 1 calc R . .
C305 C 0.4244(6) 0.7946(9) 0.8832(6) 0.035(3) Uani 1 1 d . . .
H30I H 0.4626 0.8162 0.9223 0.042 Uiso 1 1 calc R . .
H30J H 0.4033 0.8450 0.8545 0.042 Uiso 1 1 calc R . .
C306 C 0.4462(7) 0.7285(11) 0.8476(7) 0.050(4) Uani 1 1 d . . .
H30K H 0.4084 0.7090 0.8072 0.059 Uiso 1 1 calc R . .
H30L H 0.4786 0.7551 0.8357 0.059 Uiso 1 1 calc R . .
C307 C 0.3392(8) 0.6800(14) 1.0872(8) 0.065(5) Uani 1 1 d . . .
H30M H 0.3115 0.7121 1.0474 0.098 Uiso 1 1 calc R . .
H30N H 0.3657 0.7213 1.1213 0.098 Uiso 1 1 calc R . .
H30O H 0.3118 0.6463 1.1016 0.098 Uiso 1 1 calc R . .
C308 C 0.3441(7) 0.5032(14) 1.0294(8) 0.063(5) Uani 1 1 d . . .
H30P H 0.3116 0.5182 0.9853 0.095 Uiso 1 1 calc R . .
H30Q H 0.3220 0.4819 1.0545 0.095 Uiso 1 1 calc R . .
H30R H 0.3730 0.4577 1.0273 0.095 Uiso 1 1 calc R . .
C309 C 0.4666(6) 0.5699(11) 1.1508(6) 0.044(3) Uani 1 1 d . . .
C310 C 0.4438(9) 0.5302(16) 1.1971(9) 0.079(7) Uani 1 1 d . . .
H31A H 0.4817 0.5143 1.2378 0.118 Uiso 1 1 calc R . .
H31B H 0.4180 0.4778 1.1774 0.118 Uiso 1 1 calc R . .
H31C H 0.4170 0.5726 1.2062 0.118 Uiso 1 1 calc R . .
C311 C 0.5082(8) 0.5019(15) 1.1385(7) 0.067(6) Uani 1 1 d . . .
H31D H 0.5506 0.4974 1.1768 0.101 Uiso 1 1 calc R . .
H31E H 0.5144 0.5193 1.1007 0.101 Uiso 1 1 calc R . .
H31F H 0.4862 0.4451 1.1300 0.101 Uiso 1 1 calc R . .
C312 C 0.5086(8) 0.6528(13) 1.1821(7) 0.066(5) Uani 1 1 d . . .
H31G H 0.5461 0.6367 1.2230 0.099 Uiso 1 1 calc R . .
H31H H 0.4822 0.6961 1.1909 0.099 Uiso 1 1 calc R . .
H31I H 0.5238 0.6777 1.1522 0.099 Uiso 1 1 calc R . .
C313 C 0.2758(8) 0.4024(11) 0.8506(8) 0.058(4) Uani 1 1 d . . .
H31J H 0.3229 0.3922 0.8704 0.087 Uiso 1 1 calc R . .
H31K H 0.2533 0.3549 0.8203 0.087 Uiso 1 1 calc R . .
H31L H 0.2614 0.4046 0.8847 0.087 Uiso 1 1 calc R . .
C314 C 0.1659(7) 0.5304(12) 0.7746(8) 0.061(5) Uani 1 1 d . . .
H31M H 0.1543 0.5861 0.7512 0.092 Uiso 1 1 calc R . .
H31N H 0.1557 0.5326 0.8115 0.092 Uiso 1 1 calc R . .
H31O H 0.1411 0.4832 0.7451 0.092 Uiso 1 1 calc R . .
C315 C 0.2756(9) 0.5000(13) 0.7345(8) 0.059(5) Uani 1 1 d . . .
C316 C 0.2534(10) 0.5807(15) 0.6898(9) 0.073(5) Uani 1 1 d . . .
H31P H 0.2716 0.5780 0.6587 0.109 Uiso 1 1 calc R . .
H31Q H 0.2687 0.6337 0.7162 0.109 Uiso 1 1 calc R . .
H31R H 0.2058 0.5815 0.6663 0.109 Uiso 1 1 calc R . .
C317 C 0.3522(8) 0.4849(18) 0.7600(10) 0.084(7) Uani 1 1 d . . .
H31S H 0.3620 0.4817 0.7228 0.126 Uiso 1 1 calc R . .
H31T H 0.3652 0.4301 0.7846 0.126 Uiso 1 1 calc R . .
H31U H 0.3764 0.5335 0.7882 0.126 Uiso 1 1 calc R . .
C318 C 0.2409(11) 0.4143(15) 0.6921(9) 0.083(7) Uani 1 1 d . . .
H31V H 0.2409 0.4182 0.6496 0.124 Uiso 1 1 calc R . .
H31W H 0.1959 0.4108 0.6860 0.124 Uiso 1 1 calc R . .
H31X H 0.2648 0.3621 0.7149 0.124 Uiso 1 1 calc R . .
C319 C 0.5889(8) 0.5787(14) 1.0047(7) 0.059(4) Uani 1 1 d . . .
H31Y H 0.5624 0.5264 0.9992 0.089 Uiso 1 1 calc R . .
H31Z H 0.5843 0.6182 1.0359 0.089 Uiso 1 1 calc R . .
H32A H 0.6347 0.5619 1.0210 0.089 Uiso 1 1 calc R . .
C320 C 0.6043(8) 0.7442(14) 0.9396(9) 0.070(6) Uani 1 1 d . . .
H32B H 0.6024 0.7664 0.8989 0.105 Uiso 1 1 calc R . .
H32C H 0.6499 0.7367 0.9717 0.105 Uiso 1 1 calc R . .
H32D H 0.5831 0.7858 0.9563 0.105 Uiso 1 1 calc R . .
C321 C 0.5827(7) 0.5662(13) 0.8674(9) 0.055(4) Uani 1 1 d . . .
C322 C 0.5564(10) 0.4722(15) 0.8615(11) 0.081(6) Uani 1 1 d . . .
H32E H 0.5627 0.4410 0.8276 0.122 Uiso 1 1 calc R . .
H32F H 0.5099 0.4740 0.8500 0.122 Uiso 1 1 calc R . .
H32G H 0.5799 0.4419 0.9031 0.122 Uiso 1 1 calc R . .
C323 C 0.5502(11) 0.6105(16) 0.7969(9) 0.084(7) Uani 1 1 d . . .
H32H H 0.5626 0.5778 0.7676 0.126 Uiso 1 1 calc R . .
H32I H 0.5653 0.6709 0.8002 0.126 Uiso 1 1 calc R . .
H32J H 0.5027 0.6099 0.7797 0.126 Uiso 1 1 calc R . .
C324 C 0.6555(9) 0.5668(17) 0.8898(12) 0.087(7) Uani 1 1 d . . .
H32K H 0.6656 0.5325 0.8595 0.130 Uiso 1 1 calc R . .
H32L H 0.6777 0.5413 0.9334 0.130 Uiso 1 1 calc R . .
H32M H 0.6703 0.6270 0.8909 0.130 Uiso 1 1 calc R . .
C401 C 0.0424(7) 0.7726(10) 0.6028(7) 0.046(3) Uani 1 1 d . . .
H40A H 0.0382 0.7108 0.5889 0.056 Uiso 1 1 calc R . .
H40B H 0.0470 0.7742 0.6476 0.056 Uiso 1 1 calc R . .
C402 C -0.0168(6) 0.8213(9) 0.5589(6) 0.038(3) Uani 1 1 d . . .
H40C H -0.0556 0.7950 0.5600 0.046 Uiso 1 1 calc R . .
H40D H -0.0224 0.8181 0.5137 0.046 Uiso 1 1 calc R . .
C403 C 0.1608(6) 0.8072(9) 0.6672(6) 0.039(3) Uani 1 1 d . . .
H40E H 0.1590 0.7524 0.6891 0.047 Uiso 1 1 calc R . .
H40F H 0.2010 0.8063 0.6616 0.047 Uiso 1 1 calc R . .
C404 C 0.1627(7) 0.8839(10) 0.7088(6) 0.041(3) Uani 1 1 d . . .
H40G H 0.2030 0.8819 0.7505 0.049 Uiso 1 1 calc R . .
H40H H 0.1249 0.8815 0.7186 0.049 Uiso 1 1 calc R . .
C405 C 0.1158(7) 0.7748(9) 0.5493(6) 0.038(3) Uani 1 1 d . . .
H40I H 0.0751 0.7512 0.5143 0.046 Uiso 1 1 calc R . .
H40J H 0.1475 0.7265 0.5670 0.046 Uiso 1 1 calc R . .
C406 C 0.1429(7) 0.8453(10) 0.5224(7) 0.046(4) Uani 1 1 d . . .
H40K H 0.1857 0.8649 0.5566 0.055 Uiso 1 1 calc R . .
H40L H 0.1497 0.8214 0.4859 0.055 Uiso 1 1 calc R . .
C407 C -0.0059(8) 1.0447(13) 0.6745(8) 0.060(5) Uani 1 1 d . . .
H40M H 0.0386 1.0251 0.7025 0.090 Uiso 1 1 calc R . .
H40N H -0.0268 1.0626 0.7016 0.090 Uiso 1 1 calc R . .
H40O H -0.0048 1.0942 0.6482 0.090 Uiso 1 1 calc R . .
C408 C -0.0624(8) 0.8621(15) 0.6717(8) 0.066(5) Uani 1 1 d . . .
H40P H -0.0914 0.8165 0.6438 0.099 Uiso 1 1 calc R . .
H40Q H -0.0807 0.8864 0.6993 0.099 Uiso 1 1 calc R . .
H40R H -0.0195 0.8370 0.6991 0.099 Uiso 1 1 calc R . .
C409 C -0.1403(6) 0.9911(13) 0.5587(7) 0.050(4) Uani 1 1 d . . .
C410 C -0.1803(8) 1.0174(16) 0.5952(9) 0.075(7) Uani 1 1 d . . .
H41A H -0.2255 1.0288 0.5636 0.113 Uiso 1 1 calc R . .
H41B H -0.1615 1.0702 0.6209 0.113 Uiso 1 1 calc R . .
H41C H -0.1791 0.9698 0.6241 0.113 Uiso 1 1 calc R . .
C411 C -0.1349(7) 1.0704(14) 0.5215(9) 0.068(6) Uani 1 1 d . . .
H41D H -0.1785 1.0892 0.4902 0.103 Uiso 1 1 calc R . .
H41E H -0.1095 1.0550 0.4984 0.103 Uiso 1 1 calc R . .
H41F H -0.1132 1.1179 0.5521 0.103 Uiso 1 1 calc R . .
C412 C -0.1760(8) 0.9203(16) 0.5086(9) 0.082(7) Uani 1 1 d . . .
H41G H -0.2147 0.9454 0.4727 0.123 Uiso 1 1 calc R . .
H41H H -0.1893 0.8735 0.5291 0.123 Uiso 1 1 calc R . .
H41I H -0.1470 0.8965 0.4918 0.123 Uiso 1 1 calc R . .
C413 C 0.3061(7) 0.9649(14) 0.7249(8) 0.060(5) Uani 1 1 d . . .
H41J H 0.3165 0.9373 0.7668 0.090 Uiso 1 1 calc R . .
H41K H 0.3423 1.0026 0.7293 0.090 Uiso 1 1 calc R . .
H41L H 0.2993 0.9197 0.6923 0.090 Uiso 1 1 calc R . .
C414 C 0.2238(7) 1.0966(13) 0.6282(8) 0.057(4) Uani 1 1 d . . .
H41M H 0.1853 1.1341 0.6133 0.086 Uiso 1 1 calc R . .
H41N H 0.2196 1.0573 0.5929 0.086 Uiso 1 1 calc R . .
H41O H 0.2628 1.1328 0.6409 0.086 Uiso 1 1 calc R . .
C415 C 0.2408(8) 1.1006(11) 0.7699(9) 0.058(5) Uani 1 1 d . . .
C416 C 0.2421(11) 1.0495(17) 0.8269(9) 0.087(7) Uani 1 1 d . . .
H41P H 0.2516 1.0891 0.8634 0.130 Uiso 1 1 calc R . .
H41Q H 0.2760 1.0045 0.8399 0.130 Uiso 1 1 calc R . .
H41R H 0.1997 1.0218 0.8141 0.130 Uiso 1 1 calc R . .
C417 C 0.1841(9) 1.1679(15) 0.7475(11) 0.088(8) Uani 1 1 d . . .
H41S H 0.1869 1.2005 0.7853 0.132 Uiso 1 1 calc R . .
H41T H 0.1424 1.1370 0.7270 0.132 Uiso 1 1 calc R . .
H41U H 0.1874 1.2085 0.7162 0.132 Uiso 1 1 calc R . .
C418 C 0.3078(8) 1.1545(14) 0.7974(10) 0.077(6) Uani 1 1 d . . .
H41V H 0.3118 1.1906 0.8342 0.115 Uiso 1 1 calc R . .
H41W H 0.3079 1.1920 0.7630 0.115 Uiso 1 1 calc R . .
H41X H 0.3445 1.1138 0.8119 0.115 Uiso 1 1 calc R . .
C419 C -0.0276(7) 0.9954(14) 0.4128(7) 0.057(4) Uani 1 1 d . . .
H41Y H -0.0592 1.0040 0.3673 0.086 Uiso 1 1 calc R . .
H41Z H -0.0155 1.0521 0.4347 0.086 Uiso 1 1 calc R . .
H42A H -0.0471 0.9589 0.4344 0.086 Uiso 1 1 calc R . .
C420 C 0.0218(11) 0.8341(16) 0.3692(8) 0.082(7) Uani 1 1 d . . .
H42B H -0.0128 0.8459 0.3255 0.124 Uiso 1 1 calc R . .
H42C H 0.0058 0.7934 0.3916 0.124 Uiso 1 1 calc R . .
H42D H 0.0593 0.8084 0.3661 0.124 Uiso 1 1 calc R . .
C421 C 0.0872(8) 1.0129(14) 0.3781(7) 0.058(5) Uani 1 1 d . . .
C422 C 0.1141(13) 1.0982(18) 0.4190(12) 0.103(9) Uani 1 1 d . . .
H42E H 0.1274 1.1394 0.3947 0.154 Uiso 1 1 calc R . .
H42F H 0.1517 1.0838 0.4603 0.154 Uiso 1 1 calc R . .
H42G H 0.0800 1.1247 0.4277 0.154 Uiso 1 1 calc R . .
C423 C 0.1421(12) 0.972(2) 0.3713(13) 0.117(10) Uani 1 1 d . . .
H42H H 0.1525 1.0064 0.3414 0.175 Uiso 1 1 calc R . .
H42I H 0.1298 0.9125 0.3541 0.175 Uiso 1 1 calc R . .
H42J H 0.1802 0.9693 0.4139 0.175 Uiso 1 1 calc R . .
C424 C 0.0377(11) 1.039(2) 0.3102(11) 0.113(10) Uani 1 1 d . . .
H42K H 0.0390 1.1026 0.3053 0.169 Uiso 1 1 calc R . .
H42L H -0.0060 1.0219 0.3033 0.169 Uiso 1 1 calc R . .
H42M H 0.0480 1.0102 0.2780 0.169 Uiso 1 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'
Cl Cl 0.1484 0.1585 '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
N13 U1 N12 109.5(4) . . y
N13 U1 N11 106.6(4) . . y
N12 U1 N11 108.9(4) . . y
N13 U1 N14 69.9(4) . . y
N12 U1 N14 69.0(4) . . y
N11 U1 N14 69.4(4) . . y
N13 U1 Cl1 106.7(3) . . y
N12 U1 Cl1 111.9(3) . . y
N11 U1 Cl1 113.1(3) . . y
N14 U1 Cl1 176.4(3) . . y
N13 U1 Si11 130.8(3) . . y
N12 U1 Si11 102.5(3) . . y
N11 U1 Si11 25.6(3) . . y
N14 U1 Si11 88.8(2) . . y
Cl1 U1 Si11 94.30(11) . . y
N13 U1 Si12 100.1(3) . . y
N12 U1 Si12 25.2(3) . . y
N11 U1 Si12 133.8(3) . . y
N14 U1 Si12 86.0(2) . . y
Cl1 U1 Si12 93.71(11) . . y
Si11 U1 Si12 122.82(10) . . y
N22 U2 N21 105.4(5) . . y
N22 U2 N23 108.4(5) . . y
N21 U2 N23 111.2(4) . . y
N22 U2 Cl2 106.5(4) . . y
N21 U2 Cl2 114.4(3) . . y
N23 U2 Cl2 110.5(4) . . y
N22 U2 N24 69.6(5) . . y
N21 U2 N24 69.5(4) . . y
N23 U2 N24 69.3(5) . . y
Cl2 U2 N24 175.4(3) . . y
N31 U3 N33 109.0(4) . . y
N31 U3 N32 104.7(4) . . y
N33 U3 N32 112.9(4) . . y
N31 U3 N34 70.5(4) . . y
N33 U3 N34 69.0(4) . . y
N32 U3 N34 70.5(4) . . y
N31 U3 Cl3 109.3(3) . . y
N33 U3 Cl3 107.8(3) . . y
N32 U3 Cl3 113.0(3) . . y
N34 U3 Cl3 176.1(2) . . y
N42 U4 N43 109.0(4) . . y
N42 U4 N41 107.0(4) . . y
N43 U4 N41 111.1(4) . . y
N42 U4 Cl4 107.3(3) . . y
N43 U4 Cl4 113.7(3) . . y
N41 U4 Cl4 108.4(3) . . y
N42 U4 N44 70.1(4) . . y
N43 U4 N44 69.7(4) . . y
N41 U4 N44 70.6(4) . . y
Cl4 U4 N44 176.5(3) . . y
N42 U4 Si43 134.0(3) . . y
N43 U4 Si43 25.8(3) . . y
N41 U4 Si43 102.6(3) . . y
Cl4 U4 Si43 95.40(12) . . y
N44 U4 Si43 88.1(3) . . y
C102 N11 Si11 121.2(9) . . ?
C102 N11 U1 116.9(9) . . ?
Si11 N11 U1 120.6(6) . . ?
C104 N12 Si12 119.6(9) . . ?
C104 N12 U1 116.3(8) . . ?
Si12 N12 U1 121.6(6) . . ?
C106 N13 Si13 118.9(10) . . ?
C106 N13 U1 114.8(9) . . ?
Si13 N13 U1 124.1(6) . . ?
C103 N14 C105 111.6(12) . . ?
C103 N14 C101 110.0(12) . . ?
C105 N14 C101 111.2(12) . . ?
C103 N14 U1 107.8(9) . . ?
C105 N14 U1 108.7(9) . . ?
C101 N14 U1 107.3(8) . . ?
C202 N21 Si21 118.5(10) . . ?
C202 N21 U2 118.2(9) . . ?
Si21 N21 U2 121.8(7) . . ?
C204 N22 Si22 118.5(13) . . ?
C204 N22 U2 116.0(13) . . ?
Si22 N22 U2 124.2(8) . . ?
C206 N23 Si23 118.2(10) . . ?
C206 N23 U2 115.2(10) . . ?
Si23 N23 U2 124.8(7) . . ?
C205 N24 C203 112.1(15) . . ?
C205 N24 C201 111.8(16) . . ?
C203 N24 C201 110.7(15) . . ?
C205 N24 U2 107.8(10) . . ?
C203 N24 U2 107.1(11) . . ?
C201 N24 U2 107.1(10) . . ?
C302 N31 Si31 121.0(10) . . ?
C302 N31 U3 114.0(9) . . ?
Si31 N31 U3 123.7(6) . . ?
C304 N32 Si32 118.5(8) . . ?
C304 N32 U3 116.5(7) . . ?
Si32 N32 U3 124.8(6) . . ?
C306 N33 Si33 118.1(10) . . ?
C306 N33 U3 115.7(9) . . ?
Si33 N33 U3 125.2(6) . . ?
C305 N34 C303 112.8(10) . . ?
C305 N34 C301 108.3(11) . . ?
C303 N34 C301 110.6(10) . . ?
C305 N34 U3 109.0(8) . . ?
C303 N34 U3 107.4(8) . . ?
C301 N34 U3 108.6(8) . . ?
C402 N41 Si41 119.4(10) . . ?
C402 N41 U4 112.6(8) . . ?
Si41 N41 U4 126.8(6) . . ?
C404 N42 Si42 119.4(8) . . ?
C404 N42 U4 115.5(7) . . ?
Si42 N42 U4 123.3(6) . . ?
C406 N43 Si43 122.3(9) . . ?
C406 N43 U4 114.8(8) . . ?
Si43 N43 U4 120.2(6) . . ?
C405 N44 C403 112.2(11) . . ?
C405 N44 C401 112.2(11) . . ?
C403 N44 C401 111.6(11) . . ?
C405 N44 U4 108.0(8) . . ?
C403 N44 U4 107.0(8) . . ?
C401 N44 U4 105.4(8) . . ?
N11 Si11 C108 106.7(7) . . ?
N11 Si11 C107 110.1(8) . . ?
C108 Si11 C107 106.6(9) . . ?
N11 Si11 C109 113.8(7) . . ?
C108 Si11 C109 109.9(10) . . ?
C107 Si11 C109 109.4(8) . . ?
N11 Si11 U1 33.8(4) . . ?
C108 Si11 U1 73.1(5) . . ?
C107 Si11 U1 123.6(7) . . ?
C109 Si11 U1 123.9(6) . . ?
N12 Si12 C114 112.1(7) . . ?
N12 Si12 C113 104.8(6) . . ?
C114 Si12 C113 108.4(8) . . ?
N12 Si12 C115 111.8(6) . . ?
C114 Si12 C115 109.3(8) . . ?
C113 Si12 C115 110.4(7) . . ?
N12 Si12 U1 33.2(4) . . ?
C114 Si12 U1 129.0(6) . . ?
C113 Si12 U1 72.2(4) . . ?
C115 Si12 U1 118.2(5) . . ?
N13 Si13 C120 109.6(7) . . ?
N13 Si13 C121 113.6(6) . . ?
C120 Si13 C121 108.0(7) . . ?
N13 Si13 C119 107.1(6) . . ?
C120 Si13 C119 110.5(8) . . ?
C121 Si13 C119 108.1(8) . . ?
N21 Si21 C207 110.7(8) . . ?
N21 Si21 C209 105.3(6) . . ?
C207 Si21 C209 109.4(9) . . ?
N21 Si21 C208 112.4(9) . . ?
C207 Si21 C208 109.7(12) . . ?
C209 Si21 C208 109.1(11) . . ?
N22 Si22 C213 106.7(8) . . ?
N22 Si22 C214 111.3(11) . . ?
C213 Si22 C214 106.3(11) . . ?
N22 Si22 C215 113.1(7) . . ?
C213 Si22 C215 109.6(12) . . ?
C214 Si22 C215 109.5(9) . . ?
N23 Si23 C220 105.6(7) . . ?
N23 Si23 C221 112.2(7) . . ?
C220 Si23 C221 110.3(10) . . ?
N23 Si23 C219 111.0(8) . . ?
C220 Si23 C219 108.5(9) . . ?
C221 Si23 C219 109.2(8) . . ?
N31 Si31 C307 111.3(8) . . ?
N31 Si31 C308 107.7(7) . . ?
C307 Si31 C308 107.4(9) . . ?
N31 Si31 C309 111.3(6) . . ?
C307 Si31 C309 110.0(7) . . ?
C308 Si31 C309 109.1(8) . . ?
N32 Si32 C315 108.1(8) . . ?
N32 Si32 C313 110.9(6) . . ?
C315 Si32 C313 108.9(8) . . ?
N32 Si32 C314 111.9(7) . . ?
C315 Si32 C314 109.7(8) . . ?
C313 Si32 C314 107.3(8) . . ?
N33 Si33 C320 110.1(7) . . ?
N33 Si33 C321 112.0(6) . . ?
C320 Si33 C321 109.8(8) . . ?
N33 Si33 C319 107.4(7) . . ?
C320 Si33 C319 107.7(9) . . ?
C321 Si33 C319 109.7(9) . . ?
N41 Si41 C407 107.2(6) . . ?
N41 Si41 C408 110.0(8) . . ?
C407 Si41 C408 108.1(9) . . ?
N41 Si41 C409 112.4(6) . . ?
C407 Si41 C409 110.6(8) . . ?
C408 Si41 C409 108.5(7) . . ?
N42 Si42 C414 107.4(6) . . ?
N42 Si42 C413 112.8(8) . . ?
C414 Si42 C413 106.4(8) . . ?
N42 Si42 C415 110.1(7) . . ?
C414 Si42 C415 112.9(9) . . ?
C413 Si42 C415 107.4(8) . . ?
N43 Si43 C420 111.5(8) . . ?
N43 Si43 C421 112.5(6) . . ?
C420 Si43 C421 108.7(8) . . ?
N43 Si43 C419 105.8(6) . . ?
C420 Si43 C419 108.6(9) . . ?
C421 Si43 C419 109.5(8) . . ?
N43 Si43 U4 34.1(4) . . ?
C420 Si43 U4 129.0(6) . . ?
C421 Si43 U4 119.0(5) . . ?
C419 Si43 U4 72.3(5) . . ?
N14 C101 C102 108.1(12) . . ?
N11 C102 C101 108.8(11) . . ?
N14 C103 C104 110.5(13) . . ?
N12 C104 C103 106.0(12) . . ?
N14 C105 C106 107.5(13) . . ?
N13 C106 C105 109.4(12) . . ?
C111 C109 C112 106.5(17) . . ?
C111 C109 C110 106.8(17) . . ?
C112 C109 C110 110(2) . . ?
C111 C109 Si11 112.1(15) . . ?
C112 C109 Si11 112.0(14) . . ?
C110 C109 Si11 109.6(12) . . ?
C118 C115 C117 109.9(16) . . ?
C118 C115 C116 108.3(15) . . ?
C117 C115 C116 106.3(15) . . ?
C118 C115 Si12 111.2(13) . . ?
C117 C115 Si12 110.6(11) . . ?
C116 C115 Si12 110.4(12) . . ?
C122 C121 C123 106.6(14) . . ?
C122 C121 C124 108.8(17) . . ?
C123 C121 C124 108.8(14) . . ?
C122 C121 Si13 113.1(11) . . ?
C123 C121 Si13 110.7(13) . . ?
C124 C121 Si13 108.8(10) . . ?
C202 C201 N24 110.6(14) . . ?
N21 C202 C201 108.4(13) . . ?
C204 C203 N24 109.1(15) . . ?
C203 C204 N22 108.8(13) . . ?
N24 C205 C206 108.2(14) . . ?
N23 C206 C205 108.6(13) . . ?
C210 C208 C212 110(2) . . ?
C210 C208 C211 104(3) . . ?
C212 C208 C211 112(3) . . ?
C210 C208 Si21 113(2) . . ?
C212 C208 Si21 111(2) . . ?
C211 C208 Si21 106.6(14) . . ?
C216 C215 C218 111(2) . . ?
C216 C215 C217 107.3(16) . . ?
C218 C215 C217 108.0(19) . . ?
C216 C215 Si22 110.7(11) . . ?
C218 C215 Si22 110.2(13) . . ?
C217 C215 Si22 109.3(17) . . ?
C223 C221 C224 109.9(16) . . ?
C223 C221 C222 107(2) . . ?
C224 C221 C222 110.7(18) . . ?
C223 C221 Si23 109.2(13) . . ?
C224 C221 Si23 108.7(17) . . ?
C222 C221 Si23 111.5(13) . . ?
N34 C301 C302 107.9(12) . . ?
N31 C302 C301 111.9(12) . . ?
N34 C303 C304 111.0(10) . . ?
N32 C304 C303 109.8(11) . . ?
N34 C305 C306 108.7(12) . . ?
N33 C306 C305 107.8(11) . . ?
C310 C309 C311 107.5(15) . . ?
C310 C309 C312 109.9(15) . . ?
C311 C309 C312 109.4(14) . . ?
C310 C309 Si31 111.1(11) . . ?
C311 C309 Si31 110.6(9) . . ?
C312 C309 Si31 108.3(11) . . ?
C316 C315 C317 109.9(17) . . ?
C316 C315 C318 108.8(15) . . ?
C317 C315 C318 105.4(16) . . ?
C316 C315 Si32 112.3(13) . . ?
C317 C315 Si32 110.1(12) . . ?
C318 C315 Si32 110.1(13) . . ?
C324 C321 C322 111.4(18) . . ?
C324 C321 C323 106.4(16) . . ?
C322 C321 C323 108.7(16) . . ?
C324 C321 Si33 110.6(13) . . ?
C322 C321 Si33 111.4(12) . . ?
C323 C321 Si33 108.1(13) . . ?
C402 C401 N44 110.4(13) . . ?
C401 C402 N41 109.2(10) . . ?
C404 C403 N44 110.8(11) . . ?
C403 C404 N42 109.2(10) . . ?
N44 C405 C406 109.2(12) . . ?
N43 C406 C405 110.6(11) . . ?
C412 C409 C411 107.1(15) . . ?
C412 C409 C410 110.3(14) . . ?
C411 C409 C410 108.4(17) . . ?
C412 C409 Si41 110.7(13) . . ?
C411 C409 Si41 109.5(10) . . ?
C410 C409 Si41 110.8(11) . . ?
C416 C415 C417 108.4(18) . . ?
C416 C415 C418 106.3(16) . . ?
C417 C415 C418 107.6(15) . . ?
C416 C415 Si42 114.2(13) . . ?
C417 C415 Si42 109.3(13) . . ?
C418 C415 Si42 110.7(14) . . ?
C423 C421 C424 106.6(18) . . ?
C423 C421 C422 107(2) . . ?
C424 C421 C422 108(2) . . ?
C423 C421 Si43 114.4(17) . . ?
C424 C421 Si43 110.0(14) . . ?
C422 C421 Si43 110.5(11) . . ?
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 N13 2.210(11) . y
U1 N12 2.223(11) . y
U1 N11 2.228(11) . y
U1 N14 2.679(12) . y
U1 Cl1 2.673(4) . y
U1 Si11 3.449(3) . ?
U1 Si12 3.454(4) . ?
U2 N22 2.208(14) . y
U2 N21 2.234(11) . y
U2 N23 2.212(12) . y
U2 Cl2 2.669(4) . y
U2 N24 2.641(14) . y
U3 N31 2.226(10) . y
U3 N33 2.212(11) . y
U3 N32 2.237(10) . y
U3 N34 2.643(11) . y
U3 Cl3 2.656(4) . y
U4 N42 2.223(9) . y
U4 N43 2.229(10) . y
U4 N41 2.228(11) . y
U4 Cl4 2.652(4) . y
U4 N44 2.660(13) . y
U4 Si43 3.440(4) . ?
N11 C102 1.454(18) . ?
N11 Si11 1.733(13) . ?
N12 C104 1.505(18) . ?
N12 Si12 1.725(11) . ?
N13 C106 1.488(19) . ?
N13 Si13 1.737(13) . ?
N14 C103 1.464(18) . ?
N14 C105 1.480(19) . ?
N14 C101 1.510(17) . ?
N21 C202 1.48(2) . ?
N21 Si21 1.736(13) . ?
N22 C204 1.48(2) . ?
N22 Si22 1.723(17) . ?
N23 C206 1.48(2) . ?
N23 Si23 1.735(12) . ?
N24 C205 1.50(2) . ?
N24 C203 1.51(3) . ?
N24 C201 1.52(2) . ?
N31 C302 1.459(19) . ?
N31 Si31 1.712(12) . ?
N32 C304 1.492(18) . ?
N32 Si32 1.756(11) . ?
N33 C306 1.493(18) . ?
N33 Si33 1.751(12) . ?
N34 C305 1.437(17) . ?
N34 C303 1.465(15) . ?
N34 C301 1.484(17) . ?
N41 C402 1.488(17) . ?
N41 Si41 1.700(11) . ?
N42 C404 1.498(17) . ?
N42 Si42 1.733(11) . ?
N43 C406 1.473(17) . ?
N43 Si43 1.729(10) . ?
N44 C405 1.470(17) . ?
N44 C403 1.490(16) . ?
N44 C401 1.506(19) . ?
Si11 C108 1.835(17) . ?
Si11 C107 1.892(18) . ?
Si11 C109 1.864(17) . ?
Si12 C114 1.860(18) . ?
Si12 C113 1.865(15) . ?
Si12 C115 1.877(16) . ?
Si13 C120 1.864(17) . ?
Si13 C121 1.882(15) . ?
Si13 C119 1.884(15) . ?
Si21 C207 1.87(2) . ?
Si21 C209 1.852(17) . ?
Si21 C208 1.90(2) . ?
Si22 C213 1.87(2) . ?
Si22 C214 1.88(2) . ?
Si22 C215 1.895(18) . ?
Si23 C220 1.867(18) . ?
Si23 C221 1.89(2) . ?
Si23 C219 1.888(18) . ?
Si31 C307 1.857(17) . ?
Si31 C308 1.880(18) . ?
Si31 C309 1.908(13) . ?
Si32 C315 1.853(16) . ?
Si32 C313 1.872(16) . ?
Si32 C314 1.879(15) . ?
Si33 C320 1.87(2) . ?
Si33 C321 1.899(18) . ?
Si33 C319 1.862(17) . ?
Si41 C407 1.876(16) . ?
Si41 C408 1.882(18) . ?
Si41 C409 1.918(14) . ?
Si42 C414 1.835(16) . ?
Si42 C413 1.838(15) . ?
Si42 C415 1.857(18) . ?
Si43 C420 1.88(2) . ?
Si43 C421 1.884(19) . ?
Si43 C419 1.867(17) . ?
C101 C102 1.54(2) . ?
C103 C104 1.54(2) . ?
C105 C106 1.56(2) . ?
C109 C111 1.52(3) . ?
C109 C112 1.52(3) . ?
C109 C110 1.57(3) . ?
C115 C118 1.53(2) . ?
C115 C117 1.50(2) . ?
C115 C116 1.56(2) . ?
C121 C122 1.49(2) . ?
C121 C123 1.55(2) . ?
C121 C124 1.53(2) . ?
C201 C202 1.48(3) . ?
C203 C204 1.47(3) . ?
C205 C206 1.48(3) . ?
C208 C210 1.51(3) . ?
C208 C212 1.52(4) . ?
C208 C211 1.60(4) . ?
C215 C216 1.48(3) . ?
C215 C218 1.51(3) . ?
C215 C217 1.54(3) . ?
C221 C223 1.54(3) . ?
C221 C224 1.56(3) . ?
C221 C222 1.54(3) . ?
C301 C302 1.523(19) . ?
C303 C304 1.50(2) . ?
C305 C306 1.51(2) . ?
C309 C310 1.50(2) . ?
C309 C311 1.51(2) . ?
C309 C312 1.55(2) . ?
C315 C316 1.52(3) . ?
C315 C317 1.59(2) . ?
C315 C318 1.60(3) . ?
C321 C324 1.50(2) . ?
C321 C322 1.53(3) . ?
C321 C323 1.59(3) . ?
C401 C402 1.466(19) . ?
C403 C404 1.49(2) . ?
C405 C406 1.50(2) . ?
C409 C412 1.51(2) . ?
C409 C411 1.51(2) . ?
C409 C410 1.53(2) . ?
C415 C416 1.50(3) . ?
C415 C417 1.54(3) . ?
C415 C418 1.59(2) . ?
C421 C423 1.46(3) . ?
C421 C424 1.50(2) . ?
C421 C422 1.55(3) . ?
