#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:29 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179776 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007296.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_7007296
loop_
_publ_author_name
'Antunes, Maria Augusta'
'Dias, Marta'
'Monteiro, Bernardo'
'Domingos, Angela'
'Santos, Isabel C.'
'Marques, Noémia'
_publ_section_title
;
 Synthesis and reactivity of uranium(IV) amide complexes supported by a
 triamidotriazacyclononane ligand.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3368
_journal_page_last               3374
_journal_paper_doi               10.1039/b603000a
_journal_year                    2006
_chemical_formula_sum            'C35 H49 N7 S Si3 U'
_chemical_formula_weight         922.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.273(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.213(3)
_cell_length_b                   17.6693(17)
_cell_length_c                   15.321(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     3836.9(12)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_collection       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  cad4
_diffrn_measurement_method       ω-2θ
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6975
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.84
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    4.413
_exptl_absorpt_correction_T_max  0.5258
_exptl_absorpt_correction_T_min  0.3619
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'psi-scan (North,1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.275
_refine_diff_density_min         -2.199
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                4637
_reflns_number_total             6689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603000a.txt
_cod_data_source_block           U(TACN)SPY
_cod_original_cell_volume        3837.1(11)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7007296
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.93490(2) 0.223077(17) 0.25921(2) 0.02622(11) Uani 1 1 d . . .
S1 S 1.10013(17) 0.26713(14) 0.36758(15) 0.0435(6) Uani 1 1 d . . .
N1 N 1.0199(5) 0.1114(4) 0.2470(4) 0.0316(17) Uani 1 1 d . . .
N2 N 0.8576(5) 0.2163(4) 0.1197(4) 0.0338(16) Uani 1 1 d . . .
N3 N 0.8949(5) 0.3488(4) 0.2746(4) 0.0361(18) Uani 1 1 d . . .
N4 N 0.7598(5) 0.1758(4) 0.2520(4) 0.0292(16) Uani 1 1 d . . .
N5 N 0.8428(5) 0.2595(4) 0.4005(4) 0.0313(17) Uani 1 1 d . . .
N6 N 0.9099(5) 0.1095(4) 0.3804(4) 0.0325(17) Uani 1 1 d . . .
N7 N 1.0723(5) 0.2917(4) 0.1981(5) 0.0381(18) Uani 1 1 d . . .
Si1 Si 1.00620(18) 0.06112(13) 0.33976(16) 0.0342(6) Uani 1 1 d . . .
Si2 Si 0.74307(17) 0.19797(13) 0.13765(16) 0.0327(6) Uani 1 1 d . . .
Si3 Si 0.85429(18) 0.35776(13) 0.37659(16) 0.0328(6) Uani 1 1 d . . .
C1 C 0.6986(6) 0.2141(5) 0.3108(6) 0.036(2) Uani 1 1 d . . .
H1A H 0.6435 0.1826 0.3167 0.043 Uiso 1 1 calc R . .
H1B H 0.6770 0.2611 0.2835 0.043 Uiso 1 1 calc R . .
C2 C 0.7438(6) 0.2322(5) 0.4035(6) 0.039(2) Uani 1 1 d . . .
H2A H 0.7067 0.2706 0.4303 0.047 Uiso 1 1 calc R . .
H2B H 0.7433 0.1870 0.4394 0.047 Uiso 1 1 calc R . .
C3 C 0.9023(7) 0.2272(5) 0.4754(5) 0.041(2) Uani 1 1 d . . .
H3A H 0.8736 0.2391 0.5293 0.049 Uiso 1 1 calc R . .
H3B H 0.9638 0.2512 0.4781 0.049 Uiso 1 1 calc R . .
C4 C 0.9152(7) 0.1412(5) 0.4696(5) 0.040(2) Uani 1 1 d . . .
H4A H 0.9761 0.1282 0.4985 0.048 Uiso 1 1 calc R . .
H4B H 0.8673 0.1170 0.5019 0.048 Uiso 1 1 calc R . .
C5 C 0.8148(7) 0.0721(5) 0.3576(6) 0.044(2) Uani 1 1 d . . .
H5A H 0.8227 0.0176 0.3598 0.053 Uiso 1 1 calc R . .
H5B H 0.7720 0.0860 0.4013 0.053 Uiso 1 1 calc R . .
C6 C 0.7711(6) 0.0940(5) 0.2682(6) 0.036(2) Uani 1 1 d . . .
H6A H 0.8098 0.0733 0.2244 0.043 Uiso 1 1 calc R . .
H6B H 0.7095 0.0704 0.2599 0.043 Uiso 1 1 calc R . .
C10 C 1.0934(7) 0.0864(5) 0.1964(6) 0.037(2) Uani 1 1 d . . .
C11 C 1.0787(8) 0.0264(5) 0.1377(6) 0.050(3) Uani 1 1 d . . .
H11 H 1.0195 0.0039 0.1295 0.060 Uiso 1 1 calc R . .
C12 C 1.1533(9) 0.0003(6) 0.0913(7) 0.063(3) Uani 1 1 d . . .
H12 H 1.1430 -0.0389 0.0511 0.075 Uiso 1 1 calc R . .
C13 C 1.2410(8) 0.0314(7) 0.1043(7) 0.059(3) Uani 1 1 d . . .
H13 H 1.2910 0.0122 0.0753 0.071 Uiso 1 1 calc R . .
C14 C 1.2542(8) 0.0908(7) 0.1600(8) 0.065(3) Uani 1 1 d . . .
H14 H 1.3131 0.1137 0.1673 0.078 Uiso 1 1 calc R . .
C15 C 1.1823(7) 0.1172(6) 0.2052(7) 0.049(3) Uani 1 1 d . . .
H15 H 1.1937 0.1575 0.2435 0.059 Uiso 1 1 calc R . .
C20 C 0.8886(6) 0.2202(5) 0.0355(5) 0.036(2) Uani 1 1 d . . .
C21 C 0.8475(7) 0.2696(6) -0.0294(6) 0.053(3) Uani 1 1 d . . .
H21 H 0.7982 0.3012 -0.0159 0.063 Uiso 1 1 calc R . .
C22 C 0.8785(9) 0.2716(8) -0.1106(8) 0.079(4) Uani 1 1 d . . .
H22 H 0.8476 0.3031 -0.1521 0.095 Uiso 1 1 calc R . .
C23 C 0.9523(10) 0.2304(9) -0.1345(7) 0.084(5) Uani 1 1 d . . .
H23 H 0.9739 0.2337 -0.1902 0.101 Uiso 1 1 calc R . .
C24 C 0.9941(8) 0.1825(7) -0.0706(8) 0.068(3) Uani 1 1 d . . .
H24 H 1.0439 0.1517 -0.0847 0.082 Uiso 1 1 calc R . .
C25 C 0.9648(6) 0.1793(6) 0.0115(6) 0.045(2) Uani 1 1 d . . .
H25 H 0.9972 0.1485 0.0528 0.054 Uiso 1 1 calc R . .
C30 C 0.9152(6) 0.4116(4) 0.2226(6) 0.031(2) Uani 1 1 d . . .
C31 C 0.8763(7) 0.4183(5) 0.1377(6) 0.046(2) Uani 1 1 d . . .
H31 H 0.8345 0.3813 0.1156 0.055 Uiso 1 1 calc R . .
C32 C 0.8971(8) 0.4778(6) 0.0849(7) 0.061(3) Uani 1 1 d . . .
H32 H 0.8690 0.4804 0.0282 0.073 Uiso 1 1 calc R . .
C33 C 0.9585(8) 0.5333(6) 0.1144(8) 0.062(3) Uani 1 1 d . . .
H33 H 0.9755 0.5722 0.0778 0.074 Uiso 1 1 calc R . .
C34 C 0.9937(8) 0.5293(6) 0.1992(8) 0.062(3) Uani 1 1 d . . .
H34 H 1.0315 0.5685 0.2222 0.074 Uiso 1 1 calc R . .
C35 C 0.9753(7) 0.4697(5) 0.2513(7) 0.050(3) Uani 1 1 d . . .
H35 H 1.0038 0.4678 0.3079 0.060 Uiso 1 1 calc R . .
C41 C 0.6578(7) 0.2766(5) 0.1215(6) 0.052(3) Uani 1 1 d . . .
H41A H 0.5961 0.2593 0.1335 0.077 Uiso 1 1 calc R . .
H41B H 0.6567 0.2941 0.0621 0.077 Uiso 1 1 calc R . .
H41C H 0.6764 0.3174 0.1605 0.077 Uiso 1 1 calc R . .
C42 C 0.6931(7) 0.1172(5) 0.0732(6) 0.054(3) Uani 1 1 d . . .
H42A H 0.6287 0.1095 0.0861 0.081 Uiso 1 1 calc R . .
H42B H 0.7291 0.0724 0.0881 0.081 Uiso 1 1 calc R . .
H42C H 0.6956 0.1277 0.0119 0.081 Uiso 1 1 calc R . .
C51 C 0.7380(7) 0.4070(5) 0.3715(6) 0.043(2) Uani 1 1 d . . .
H51A H 0.7170 0.4112 0.4294 0.065 Uiso 1 1 calc R . .
H51B H 0.6928 0.3785 0.3353 0.065 Uiso 1 1 calc R . .
H51C H 0.7444 0.4566 0.3471 0.065 Uiso 1 1 calc R . .
C52 C 0.9334(7) 0.4049(5) 0.4638(6) 0.046(3) Uani 1 1 d . . .
H52A H 0.9024 0.4066 0.5173 0.069 Uiso 1 1 calc R . .
H52B H 0.9473 0.4555 0.4458 0.069 Uiso 1 1 calc R . .
H52C H 0.9911 0.3768 0.4729 0.069 Uiso 1 1 calc R . .
C61 C 1.1118(6) 0.0626(5) 0.4199(6) 0.044(2) Uani 1 1 d . . .
H61A H 1.0993 0.0330 0.4703 0.066 Uiso 1 1 calc R . .
H61B H 1.1254 0.1138 0.4376 0.066 Uiso 1 1 calc R . .
H61C H 1.1650 0.0417 0.3932 0.066 Uiso 1 1 calc R . .
C62 C 0.9793(7) -0.0407(5) 0.3178(6) 0.051(3) Uani 1 1 d . . .
H62A H 0.9727 -0.0665 0.3721 0.076 Uiso 1 1 calc R . .
H62B H 1.0299 -0.0632 0.2886 0.076 Uiso 1 1 calc R . .
H62C H 0.9217 -0.0448 0.2813 0.076 Uiso 1 1 calc R . .
C70 C 1.0911(7) 0.3258(5) 0.1228(7) 0.047(3) Uani 1 1 d . . .
H70 H 1.0511 0.3166 0.0730 0.056 Uiso 1 1 calc R . .
C71 C 1.1658(8) 0.3734(6) 0.1157(8) 0.066(3) Uani 1 1 d . . .
H71 H 1.1768 0.3956 0.0624 0.080 Uiso 1 1 calc R . .
C72 C 1.2242(8) 0.3878(6) 0.1889(9) 0.071(4) Uani 1 1 d . . .
H72 H 1.2753 0.4202 0.1853 0.085 Uiso 1 1 calc R . .
C73 C 1.2084(7) 0.3554(5) 0.2663(8) 0.052(3) Uani 1 1 d . . .
H73 H 1.2499 0.3638 0.3153 0.063 Uiso 1 1 calc R . .
C74 C 1.1288(6) 0.3090(5) 0.2723(6) 0.038(2) Uani 1 1 d . . .
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'
S S 0.1246 0.1234 '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'
Si Si 0.0817 0.0704 '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
N3 U1 N1 163.1(2) . . ?
N3 U1 N2 92.3(2) . . ?
N1 U1 N2 95.4(2) . . ?
N3 U1 N7 77.3(2) . . ?
N1 U1 N7 87.5(2) . . ?
N2 U1 N7 90.6(2) . . ?
N3 U1 N4 94.0(2) . . ?
N1 U1 N4 102.9(2) . . ?
N2 U1 N4 64.1(2) . . ?
N7 U1 N4 153.1(2) . . ?
N3 U1 N5 63.2(2) . . ?
N1 U1 N5 123.6(2) . . ?
N2 U1 N5 121.7(2) . . ?
N7 U1 N5 128.1(2) . . ?
N4 U1 N5 65.9(2) . . ?
N3 U1 N6 125.6(2) . . ?
N1 U1 N6 62.2(2) . . ?
N2 U1 N6 120.0(2) . . ?
N7 U1 N6 137.1(2) . . ?
N4 U1 N6 68.2(2) . . ?
N5 U1 N6 62.62(19) . . ?
N3 U1 S1 82.98(18) . . ?
N1 U1 S1 82.53(17) . . ?
N2 U1 S1 148.25(18) . . ?
N7 U1 S1 57.74(18) . . ?
N4 U1 S1 147.32(15) . . ?
N5 U1 S1 84.06(15) . . ?
N6 U1 S1 87.10(15) . . ?
N3 U1 Si2 89.26(17) . . ?
N1 U1 Si2 105.00(16) . . ?
N2 U1 Si2 30.80(17) . . ?
N7 U1 Si2 119.69(17) . . ?
N4 U1 Si2 33.88(15) . . ?
N5 U1 Si2 93.24(15) . . ?
N6 U1 Si2 98.18(15) . . ?
S1 U1 Si2 172.19(6) . . ?
N3 U1 Si3 30.43(18) . . ?
N1 U1 Si3 150.85(17) . . ?
N2 U1 Si3 112.59(18) . . ?
N7 U1 Si3 99.65(17) . . ?
N4 U1 Si3 83.32(15) . . ?
N5 U1 Si3 33.39(14) . . ?
N6 U1 Si3 95.26(15) . . ?
S1 U1 Si3 77.80(7) . . ?
Si2 U1 Si3 95.91(6) . . ?
N3 U1 Si1 151.75(17) . . ?
N1 U1 Si1 30.11(18) . . ?
N2 U1 Si1 114.52(18) . . ?
N7 U1 Si1 109.52(17) . . ?
N4 U1 Si1 90.20(14) . . ?
N5 U1 Si1 93.53(14) . . ?
N6 U1 Si1 32.92(15) . . ?
S1 U1 Si1 78.53(7) . . ?
Si2 U1 Si1 109.00(6) . . ?
Si3 U1 Si1 123.29(6) . . ?
C74 S1 U1 82.0(3) . . ?
C10 N1 Si1 115.4(6) . . ?
C10 N1 U1 135.8(5) . . ?
Si1 N1 U1 106.5(3) . . ?
C20 N2 Si2 122.0(5) . . ?
C20 N2 U1 133.2(5) . . ?
Si2 N2 U1 104.7(3) . . ?
C30 N3 Si3 122.7(6) . . ?
C30 N3 U1 129.6(6) . . ?
Si3 N3 U1 106.5(3) . . ?
C1 N4 C6 114.3(7) . . ?
C1 N4 Si2 117.2(5) . . ?
C6 N4 Si2 112.5(5) . . ?
C1 N4 U1 115.7(5) . . ?
C6 N4 U1 102.4(5) . . ?
Si2 N4 U1 91.6(3) . . ?
C3 N5 C2 109.6(7) . . ?
C3 N5 Si3 118.4(6) . . ?
C2 N5 Si3 115.0(5) . . ?
C3 N5 U1 104.3(5) . . ?
C2 N5 U1 117.7(5) . . ?
Si3 N5 U1 90.6(3) . . ?
C4 N6 C5 111.2(7) . . ?
C4 N6 Si1 121.6(6) . . ?
C5 N6 Si1 114.1(6) . . ?
C4 N6 U1 110.2(5) . . ?
C5 N6 U1 108.4(5) . . ?
Si1 N6 U1 88.4(3) . . ?
C70 N7 C74 117.9(8) . . ?
C70 N7 U1 137.5(6) . . ?
C74 N7 U1 102.7(6) . . ?
N1 Si1 N6 100.5(3) . . ?
N1 Si1 C62 112.8(4) . . ?
N6 Si1 C62 112.1(4) . . ?
N1 Si1 C61 114.0(4) . . ?
N6 Si1 C61 111.6(4) . . ?
C62 Si1 C61 106.0(4) . . ?
N1 Si1 U1 43.4(2) . . ?
N6 Si1 U1 58.7(2) . . ?
C62 Si1 U1 136.7(3) . . ?
C61 Si1 U1 116.8(3) . . ?
N2 Si2 N4 98.0(3) . . ?
N2 Si2 C42 113.2(4) . . ?
N4 Si2 C42 111.8(4) . . ?
N2 Si2 C41 117.4(4) . . ?
N4 Si2 C41 109.4(4) . . ?
C42 Si2 C41 106.7(5) . . ?
N2 Si2 U1 44.6(2) . . ?
N4 Si2 U1 54.5(2) . . ?
C42 Si2 U1 133.8(3) . . ?
C41 Si2 U1 119.5(3) . . ?
N3 Si3 N5 98.0(3) . . ?
N3 Si3 C51 111.3(4) . . ?
N5 Si3 C51 111.6(4) . . ?
N3 Si3 C52 117.8(4) . . ?
N5 Si3 C52 110.2(4) . . ?
C51 Si3 C52 107.8(4) . . ?
N3 Si3 U1 43.1(2) . . ?
N5 Si3 U1 56.0(2) . . ?
C51 Si3 U1 131.9(3) . . ?
C52 Si3 U1 120.2(3) . . ?
N4 C1 C2 115.7(7) . . ?
N5 C2 C1 111.5(7) . . ?
N5 C3 C4 113.5(7) . . ?
N6 C4 C3 115.7(6) . . ?
C6 C5 N6 113.3(7) . . ?
N4 C6 C5 115.8(7) . . ?
C15 C10 C11 117.2(9) . . ?
C15 C10 N1 122.2(8) . . ?
C11 C10 N1 120.5(9) . . ?
C10 C11 C12 119.7(10) . . ?
C13 C12 C11 120.8(10) . . ?
C14 C13 C12 119.1(10) . . ?
C13 C14 C15 120.8(11) . . ?
C14 C15 C10 122.4(10) . . ?
C25 C20 N2 122.0(8) . . ?
C25 C20 C21 115.4(9) . . ?
N2 C20 C21 122.5(8) . . ?
C22 C21 C20 121.1(11) . . ?
C23 C22 C21 123.3(12) . . ?
C22 C23 C24 115.9(11) . . ?
C25 C24 C23 122.2(11) . . ?
C24 C25 C20 122.0(10) . . ?
C31 C30 C35 115.5(8) . . ?
C31 C30 N3 121.0(8) . . ?
C35 C30 N3 123.5(8) . . ?
C32 C31 C30 122.1(10) . . ?
C33 C32 C31 121.0(10) . . ?
C34 C33 C32 117.3(10) . . ?
C33 C34 C35 121.9(10) . . ?
C34 C35 C30 121.9(10) . . ?
N7 C70 C71 123.2(10) . . ?
C70 C71 C72 118.5(11) . . ?
C73 C72 C71 120.7(10) . . ?
C72 C73 C74 119.4(10) . . ?
N7 C74 C73 120.0(9) . . ?
N7 C74 S1 116.5(7) . . ?
C73 C74 S1 123.4(8) . . ?
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 N3 2.309(7) . ?
U1 N1 2.328(7) . ?
U1 N2 2.332(6) . ?
U1 N7 2.536(7) . ?
U1 N4 2.619(7) . ?
U1 N5 2.689(7) . ?
U1 N6 2.775(6) . ?
U1 S1 2.880(2) . ?
U1 Si2 3.216(2) . ?
U1 Si3 3.243(2) . ?
U1 Si1 3.249(2) . ?
S1 C74 1.713(10) . ?
N1 C10 1.417(11) . ?
N1 Si1 1.699(7) . ?
N2 C20 1.396(10) . ?
N2 Si2 1.702(7) . ?
N3 C30 1.409(10) . ?
N3 Si3 1.713(8) . ?
N4 C1 1.464(10) . ?
N4 C6 1.472(10) . ?
N4 Si2 1.794(7) . ?
N5 C3 1.488(10) . ?
N5 C2 1.491(11) . ?
N5 Si3 1.785(6) . ?
N6 C4 1.474(10) . ?
N6 C5 1.521(11) . ?
N6 Si1 1.766(7) . ?
N7 C70 1.347(11) . ?
N7 C74 1.376(11) . ?
Si1 C62 1.864(9) . ?
Si1 C61 1.867(8) . ?
Si2 C42 1.847(9) . ?
Si2 C41 1.849(9) . ?
Si3 C51 1.864(9) . ?
Si3 C52 1.876(9) . ?
C1 C2 1.548(11) . ?
C3 C4 1.534(11) . ?
C5 C6 1.512(11) . ?
C10 C15 1.373(13) . ?
C10 C11 1.396(12) . ?
C11 C12 1.399(14) . ?
C12 C13 1.363(15) . ?
C13 C14 1.357(15) . ?
C14 C15 1.360(14) . ?
C20 C25 1.376(12) . ?
C20 C21 1.415(12) . ?
C21 C22 1.351(15) . ?
C22 C23 1.350(18) . ?
C23 C24 1.393(17) . ?
C24 C25 1.355(14) . ?
C30 C31 1.380(12) . ?
C30 C35 1.384(12) . ?
C31 C32 1.372(13) . ?
C32 C33 1.366(15) . ?
C33 C34 1.359(15) . ?
C34 C35 1.360(13) . ?
C70 C71 1.366(13) . ?
C71 C72 1.368(16) . ?
C72 C73 1.350(14) . ?
C73 C74 1.407(12) . ?
