#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007295.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_7007295
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_moiety         '[U{(SiMe2NPh)3-tacn}(NEt)2]'
_chemical_formula_sum            'C34 H55 N7 Si3 U'
_chemical_formula_weight         884.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.262(9)
_cell_angle_beta                 98.029(10)
_cell_angle_gamma                119.404(9)
_cell_formula_units_Z            2
_cell_length_a                   12.8662(17)
_cell_length_b                   10.7009(10)
_cell_length_c                   16.9568(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.9
_cell_measurement_theta_min      6.7
_cell_volume                     1929.8(5)
_computing_cell_refinement       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_collection       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_reduction        process-MOLEN(Fair,1990)
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CAD4-Enraf-Nonius
_diffrn_measurement_method       ω/2\qscans
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.1816
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7011
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        11.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.331
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   'empirical via \y-scan North et al (1968)'
_exptl_crystal_colour            golden-brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular-plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                4017
_reflns_number_total             6758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603000a.txt
_cod_data_source_block           utacnnet
_cod_original_cell_volume        1929.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007295
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.83000(6) 0.54949(7) 0.73467(4) 0.03187(18) Uani 1 1 d . . .
Si1 Si 0.7398(4) 0.4946(5) 0.5354(3) 0.0400(11) Uani 1 1 d . . .
Si2 Si 1.1303(4) 0.7372(5) 0.7960(3) 0.0468(13) Uani 1 1 d . . .
Si3 Si 0.7317(5) 0.7532(5) 0.8287(3) 0.0490(13) Uani 1 1 d . . .
N1 N 0.6773(10) 0.4156(12) 0.6097(7) 0.037(3) Uani 1 1 d . . .
N2 N 1.0231(9) 0.5586(12) 0.7363(7) 0.038(3) Uani 1 1 d . . .
N3 N 0.7515(11) 0.6110(13) 0.8406(7) 0.046(3) Uani 1 1 d . . .
N4 N 1.0473(10) 0.8154(12) 0.7589(8) 0.044(3) Uani 1 1 d . . .
N5 N 0.8213(12) 0.8145(13) 0.7576(8) 0.049(4) Uani 1 1 d . . .
N6 N 0.8529(11) 0.6760(13) 0.6045(7) 0.047(3) Uani 1 1 d . . .
N7 N 0.7727(10) 0.3411(13) 0.7627(8) 0.046(3) Uani 1 1 d . . .
C1 C 1.0461(18) 0.9366(17) 0.8162(11) 0.073(6) Uani 1 1 d . . .
H1A H 1.0500 0.9200 0.8707 0.088 Uiso 1 1 calc R . .
H1B H 1.1209 1.0307 0.8214 0.088 Uiso 1 1 calc R . .
C2 C 0.943(2) 0.9528(19) 0.7941(14) 0.107(9) Uani 1 1 d . . .
H2A H 0.9588 1.0117 0.7549 0.129 Uiso 1 1 calc R . .
H2B H 0.9388 1.0098 0.8436 0.129 Uiso 1 1 calc R . .
C3 C 0.7592(16) 0.800(2) 0.6732(11) 0.067(6) Uani 1 1 d . . .
H3A H 0.6759 0.7128 0.6576 0.080 Uiso 1 1 calc R . .
H3B H 0.7522 0.8867 0.6759 0.080 Uiso 1 1 calc R . .
C4 C 0.818(2) 0.786(2) 0.6068(11) 0.094(8) Uani 1 1 d . . .
H4A H 0.7610 0.7592 0.5538 0.113 Uiso 1 1 calc R . .
H4B H 0.8910 0.8828 0.6138 0.113 Uiso 1 1 calc R . .
C5 C 0.9896(14) 0.7455(18) 0.6061(10) 0.070(6) Uani 1 1 d . . .
H5A H 1.0065 0.6661 0.5948 0.084 Uiso 1 1 calc R . .
H5B H 1.0049 0.7928 0.5617 0.084 Uiso 1 1 calc R . .
C6 C 1.0724(15) 0.852(2) 0.6815(12) 0.079(6) Uani 1 1 d . . .
H6A H 1.0750 0.9446 0.6829 0.095 Uiso 1 1 calc R . .
H6B H 1.1543 0.8716 0.6811 0.095 Uiso 1 1 calc R . .
C10 C 0.6330(13) 0.5012(18) 0.4541(9) 0.057(5) Uani 1 1 d . . .
H10A H 0.6763 0.5469 0.4157 0.086 Uiso 1 1 calc R . .
H10B H 0.6017 0.5588 0.4792 0.086 Uiso 1 1 calc R . .
H10C H 0.5654 0.4013 0.4251 0.086 Uiso 1 1 calc R . .
C11 C 0.8205(13) 0.4180(17) 0.4819(9) 0.062(5) Uani 1 1 d . . .
H11A H 0.8520 0.4705 0.4421 0.093 Uiso 1 1 calc R . .
H11B H 0.7637 0.3136 0.4538 0.093 Uiso 1 1 calc R . .
H11C H 0.8879 0.4302 0.5219 0.093 Uiso 1 1 calc R . .
C12 C 0.5555(12) 0.2957(15) 0.5943(9) 0.031(4) Uani 1 1 d . . .
C13 C 0.4895(13) 0.2902(17) 0.6519(9) 0.044(4) Uani 1 1 d . . .
H13 H 0.5264 0.3690 0.7005 0.053 Uiso 1 1 calc R . .
C14 C 0.3703(13) 0.1723(16) 0.6407(11) 0.057(5) Uani 1 1 d . . .
H14 H 0.3288 0.1723 0.6815 0.068 Uiso 1 1 calc R . .
C15 C 0.3141(14) 0.0568(18) 0.5702(11) 0.063(5) Uani 1 1 d . . .
H15 H 0.2348 -0.0243 0.5626 0.076 Uiso 1 1 calc R . .
C16 C 0.3747(15) 0.0616(18) 0.5116(10) 0.073(6) Uani 1 1 d . . .
H16 H 0.3353 -0.0162 0.4625 0.088 Uiso 1 1 calc R . .
C17 C 0.4931(14) 0.1778(17) 0.5217(10) 0.060(5) Uani 1 1 d . . .
H17 H 0.5319 0.1775 0.4794 0.072 Uiso 1 1 calc R . .
C20 C 1.2891(12) 0.8305(18) 0.7826(11) 0.079(6) Uani 1 1 d . . .
H20A H 1.3378 0.9299 0.8202 0.119 Uiso 1 1 calc R . .
H20B H 1.2858 0.8358 0.7265 0.119 Uiso 1 1 calc R . .
H20C H 1.3259 0.7743 0.7943 0.119 Uiso 1 1 calc R . .
C21 C 1.1450(15) 0.7625(19) 0.9109(10) 0.084(7) Uani 1 1 d . . .
H21A H 1.2058 0.8649 0.9411 0.125 Uiso 1 1 calc R . .
H21B H 1.1700 0.6986 0.9285 0.125 Uiso 1 1 calc R . .
H21C H 1.0666 0.7369 0.9216 0.125 Uiso 1 1 calc R . .
C22 C 1.0487(12) 0.4477(15) 0.7098(9) 0.038(4) Uani 1 1 d . . .
C23 C 1.1569(13) 0.4575(16) 0.7347(9) 0.046(4) Uani 1 1 d . . .
H23 H 1.2189 0.5411 0.7772 0.055 Uiso 1 1 calc R . .
C24 C 1.1816(15) 0.3510(18) 0.7011(10) 0.054(5) Uani 1 1 d . . .
H24 H 1.2597 0.3662 0.7193 0.064 Uiso 1 1 calc R . .
C25 C 1.0929(16) 0.2250(18) 0.6418(11) 0.060(5) Uani 1 1 d . . .
H25 H 1.1091 0.1523 0.6197 0.071 Uiso 1 1 calc R . .
C26 C 0.9773(15) 0.2042(16) 0.6139(9) 0.047(4) Uani 1 1 d . . .
H26 H 0.9147 0.1174 0.5736 0.057 Uiso 1 1 calc R . .
C27 C 0.9579(13) 0.3142(15) 0.6472(9) 0.038(4) Uani 1 1 d . . .
H27 H 0.8809 0.3009 0.6278 0.046 Uiso 1 1 calc R . .
C30 C 0.5693(14) 0.695(2) 0.7833(11) 0.079(6) Uani 1 1 d . . .
H30A H 0.5662 0.7808 0.7779 0.119 Uiso 1 1 calc R . .
H30B H 0.5193 0.6494 0.8190 0.119 Uiso 1 1 calc R . .
H30C H 0.5383 0.6239 0.7295 0.119 Uiso 1 1 calc R . .
C31 C 0.7886(18) 0.9042(19) 0.9269(10) 0.095(7) Uani 1 1 d . . .
H31A H 0.7755 0.9810 0.9157 0.142 Uiso 1 1 calc R . .
H31B H 0.8754 0.9462 0.9496 0.142 Uiso 1 1 calc R . .
H31C H 0.7444 0.8634 0.9661 0.142 Uiso 1 1 calc R . .
C32 C 0.7092(16) 0.548(2) 0.9074(11) 0.052(5) Uani 1 1 d . . .
C33 C 0.5914(18) 0.428(2) 0.8955(13) 0.080(6) Uani 1 1 d . . .
H33 H 0.5363 0.3869 0.8431 0.096 Uiso 1 1 calc R . .
C34 C 0.552(2) 0.365(3) 0.9584(17) 0.116(10) Uani 1 1 d . . .
H34 H 0.4745 0.2800 0.9494 0.140 Uiso 1 1 calc R . .
C35 C 0.636(3) 0.438(4) 1.0347(16) 0.126(12) Uani 1 1 d . . .
H35 H 0.6105 0.4026 1.0791 0.151 Uiso 1 1 calc R . .
C36 C 0.752(3) 0.556(4) 1.0512(17) 0.137(12) Uani 1 1 d . . .
H36 H 0.8062 0.5992 1.1040 0.165 Uiso 1 1 calc R . .
C37 C 0.7853(19) 0.610(3) 0.9853(12) 0.088(7) Uani 1 1 d . . .
H37 H 0.8641 0.6933 0.9947 0.105 Uiso 1 1 calc R . .
C38 C 0.6979(14) 0.1784(16) 0.7203(11) 0.066(6) Uani 1 1 d . . .
H38A H 0.7532 0.1414 0.7201 0.080 Uiso 1 1 calc R . .
H38B H 0.6615 0.1641 0.6628 0.080 Uiso 1 1 calc R . .
C39 C 0.5958(17) 0.084(2) 0.7563(13) 0.104(8) Uani 1 1 d . . .
H39A H 0.5507 -0.0182 0.7222 0.155 Uiso 1 1 calc R . .
H39B H 0.5409 0.1201 0.7580 0.155 Uiso 1 1 calc R . .
H39C H 0.6307 0.0892 0.8115 0.155 Uiso 1 1 calc R . .
C40 C 0.8366(15) 0.3672(19) 0.8505(9) 0.055(5) Uani 1 1 d . . .
H40A H 0.8856 0.4744 0.8767 0.066 Uiso 1 1 calc R . .
H40B H 0.7733 0.3245 0.8796 0.066 Uiso 1 1 calc R . .
C41 C 0.9171(17) 0.309(2) 0.8642(11) 0.089(7) Uani 1 1 d . . .
H41A H 0.9537 0.3364 0.9226 0.133 Uiso 1 1 calc R . .
H41B H 0.9811 0.3501 0.8363 0.133 Uiso 1 1 calc R . .
H41C H 0.8693 0.2018 0.8424 0.133 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'
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
N7 U1 N1 88.2(4) . . ?
N7 U1 N3 88.0(4) . . ?
N1 U1 N3 111.0(4) . . ?
N7 U1 N2 83.8(4) . . ?
N1 U1 N2 115.7(4) . . ?
N3 U1 N2 132.2(4) . . ?
N7 U1 N4 137.5(4) . . ?
N1 U1 N4 124.5(4) . . ?
N3 U1 N4 101.8(4) . . ?
N2 U1 N4 58.9(4) . . ?
N7 U1 N6 142.6(4) . . ?
N1 U1 N6 61.1(4) . . ?
N3 U1 N6 121.4(4) . . ?
N2 U1 N6 90.6(4) . . ?
N4 U1 N6 63.7(4) . . ?
N7 U1 N5 148.0(4) . . ?
N1 U1 N5 96.6(4) . . ?
N3 U1 N5 60.7(4) . . ?
N2 U1 N5 121.2(4) . . ?
N4 U1 N5 62.4(4) . . ?
N6 U1 N5 63.0(4) . . ?
N7 U1 C40 27.6(4) . . ?
N1 U1 C40 115.5(4) . . ?
N3 U1 C40 75.1(4) . . ?
N2 U1 C40 76.3(4) . . ?
N4 U1 C40 115.5(4) . . ?
N6 U1 C40 163.5(4) . . ?
N5 U1 C40 132.6(4) . . ?
N7 U1 Si2 104.8(3) . . ?
N1 U1 Si2 137.5(3) . . ?
N3 U1 Si2 109.7(3) . . ?
N2 U1 Si2 30.9(3) . . ?
N4 U1 Si2 32.9(3) . . ?
N6 U1 Si2 87.5(3) . . ?
N5 U1 Si2 92.8(3) . . ?
C40 U1 Si2 86.2(3) . . ?
N7 U1 Si1 110.8(3) . . ?
N1 U1 Si1 30.3(3) . . ?
N3 U1 Si1 129.2(3) . . ?
N2 U1 Si1 97.4(3) . . ?
N4 U1 Si1 94.7(3) . . ?
N6 U1 Si1 33.2(2) . . ?
N5 U1 Si1 87.0(3) . . ?
C40 U1 Si1 137.6(3) . . ?
Si2 U1 Si1 109.90(11) . . ?
N7 U1 Si3 115.6(3) . . ?
N1 U1 Si3 101.3(3) . . ?
N3 U1 Si3 29.1(3) . . ?
N2 U1 Si3 139.0(3) . . ?
N4 U1 Si3 86.3(3) . . ?
N6 U1 Si3 92.5(3) . . ?
N5 U1 Si3 32.4(3) . . ?
C40 U1 Si3 104.0(3) . . ?
Si2 U1 Si3 108.40(12) . . ?
Si1 U1 Si3 107.15(12) . . ?
N1 Si1 N6 96.5(6) . . ?
N1 Si1 C11 116.6(7) . . ?
N6 Si1 C11 108.5(6) . . ?
N1 Si1 C10 115.7(6) . . ?
N6 Si1 C10 112.3(7) . . ?
C11 Si1 C10 106.8(7) . . ?
N1 Si1 U1 43.0(4) . . ?
N6 Si1 U1 58.0(4) . . ?
C11 Si1 U1 108.7(6) . . ?
C10 Si1 U1 144.4(5) . . ?
N2 Si2 N4 95.0(6) . . ?
N2 Si2 C20 119.5(7) . . ?
N4 Si2 C20 112.1(7) . . ?
N2 Si2 C21 113.3(7) . . ?
N4 Si2 C21 109.0(7) . . ?
C20 Si2 C21 107.2(8) . . ?
N2 Si2 U1 47.1(4) . . ?
N4 Si2 U1 57.6(4) . . ?
C20 Si2 U1 155.6(6) . . ?
C21 Si2 U1 97.2(5) . . ?
N3 Si3 N5 99.7(6) . . ?
N3 Si3 C30 114.7(7) . . ?
N5 Si3 C30 110.2(8) . . ?
N3 Si3 C31 113.8(7) . . ?
N5 Si3 C31 112.2(8) . . ?
C30 Si3 C31 106.3(8) . . ?
N3 Si3 U1 41.7(4) . . ?
N5 Si3 U1 59.6(4) . . ?
C30 Si3 U1 116.2(6) . . ?
C31 Si3 U1 137.0(6) . . ?
C12 N1 Si1 124.3(9) . . ?
C12 N1 U1 128.9(9) . . ?
Si1 N1 U1 106.7(5) . . ?
C22 N2 Si2 125.0(9) . . ?
C22 N2 U1 132.3(8) . . ?
Si2 N2 U1 101.9(5) . . ?
C32 N3 Si3 116.4(10) . . ?
C32 N3 U1 134.1(10) . . ?
Si3 N3 U1 109.2(6) . . ?
C6 N4 C1 111.1(14) . . ?
C6 N4 Si2 111.5(11) . . ?
C1 N4 Si2 120.3(11) . . ?
C6 N4 U1 113.7(9) . . ?
C1 N4 U1 109.0(10) . . ?
Si2 N4 U1 89.5(5) . . ?
C2 N5 C3 114.2(15) . . ?
C2 N5 Si3 114.9(11) . . ?
C3 N5 Si3 119.2(10) . . ?
C2 N5 U1 113.6(11) . . ?
C3 N5 U1 103.0(9) . . ?
Si3 N5 U1 88.0(5) . . ?
C4 N6 C5 110.8(14) . . ?
C4 N6 Si1 114.4(11) . . ?
C5 N6 Si1 120.0(10) . . ?
C4 N6 U1 117.0(10) . . ?
C5 N6 U1 103.9(9) . . ?
Si1 N6 U1 88.8(5) . . ?
C38 N7 C40 109.3(13) . . ?
C38 N7 U1 139.5(10) . . ?
C40 N7 U1 110.9(9) . . ?
C2 C1 N4 117.0(15) . . ?
C1 C2 N5 116.8(16) . . ?
C4 C3 N5 117.1(14) . . ?
N6 C4 C3 114.0(15) . . ?
C6 C5 N6 114.4(13) . . ?
C5 C6 N4 117.6(14) . . ?
C13 C12 C17 115.7(13) . . ?
C13 C12 N1 120.5(13) . . ?
C17 C12 N1 123.9(13) . . ?
C12 C13 C14 122.7(14) . . ?
C15 C14 C13 119.8(15) . . ?
C16 C15 C14 118.8(15) . . ?
C15 C16 C17 122.2(15) . . ?
C16 C17 C12 120.8(14) . . ?
C23 C22 N2 126.0(13) . . ?
C23 C22 C27 114.3(14) . . ?
N2 C22 C27 119.5(13) . . ?
C22 C23 C24 123.9(15) . . ?
C25 C24 C23 120.1(16) . . ?
C24 C25 C26 119.7(15) . . ?
C27 C26 C25 118.3(15) . . ?
C26 C27 C22 123.6(14) . . ?
C37 C32 C33 117.4(19) . . ?
C37 C32 N3 120.0(18) . . ?
C33 C32 N3 122.5(17) . . ?
C34 C33 C32 123(2) . . ?
C35 C34 C33 115(3) . . ?
C36 C35 C34 126(3) . . ?
C35 C36 C37 116(3) . . ?
C32 C37 C36 123(2) . . ?
N7 C38 C39 116.6(15) . . ?
C41 C40 N7 118.4(14) . . ?
C41 C40 U1 129.1(11) . . ?
N7 C40 U1 41.5(6) . . ?
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 N7 2.146(12) . ?
U1 N1 2.322(11) . ?
U1 N3 2.327(12) . ?
U1 N2 2.435(11) . ?
U1 N4 2.744(11) . ?
U1 N6 2.765(13) . ?
U1 N5 2.853(12) . ?
U1 C40 3.025(15) . ?
U1 Si2 3.249(4) . ?
U1 Si1 3.261(4) . ?
U1 Si3 3.305(4) . ?
Si1 N1 1.716(11) . ?
Si1 N6 1.788(12) . ?
Si1 C11 1.846(14) . ?
Si1 C10 1.842(14) . ?
Si2 N2 1.707(11) . ?
Si2 N4 1.765(13) . ?
Si2 C20 1.851(15) . ?
Si2 C21 1.889(17) . ?
Si3 N3 1.702(13) . ?
Si3 N5 1.772(13) . ?
Si3 C30 1.856(16) . ?
Si3 C31 1.860(15) . ?
N1 C12 1.400(15) . ?
N2 C22 1.397(16) . ?
N3 C32 1.456(18) . ?
N4 C6 1.470(19) . ?
N4 C1 1.483(17) . ?
N5 C2 1.47(2) . ?
N5 C3 1.479(18) . ?
N6 C4 1.451(19) . ?
N6 C5 1.531(17) . ?
N7 C38 1.480(16) . ?
N7 C40 1.500(17) . ?
C1 C2 1.43(2) . ?
C3 C4 1.46(2) . ?
C5 C6 1.406(19) . ?
C12 C13 1.372(18) . ?
C12 C17 1.388(18) . ?
C13 C14 1.383(18) . ?
C14 C15 1.354(18) . ?
C15 C16 1.34(2) . ?
C16 C17 1.374(19) . ?
C22 C23 1.344(18) . ?
C22 C27 1.416(17) . ?
C23 C24 1.378(19) . ?
C24 C25 1.348(19) . ?
C25 C26 1.388(19) . ?
C26 C27 1.363(18) . ?
C32 C37 1.35(2) . ?
C32 C33 1.38(2) . ?
C33 C34 1.38(2) . ?
C34 C35 1.37(3) . ?
C35 C36 1.35(3) . ?
C36 C37 1.37(3) . ?
C38 C39 1.50(2) . ?
C40 C41 1.461(19) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152642
