#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/10/7151008.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_7151008
loop_
_publ_author_name
'Kirkman, Joseph K.'
'Lindell, Stephen D.'
'Maechling, Simon'
'Slawin, Alexandra M. Z.'
'Moody, Christopher J.'
_publ_section_title
;
 Synthesis of 3-(carboxyarylalkyl)imidazo[2,1-f][1,2,4]triazines as
 potential inhibitors of AMP deaminase
;
_journal_issue                   23
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              4452
_journal_page_last               4459
_journal_paper_doi               10.1039/b810850a
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C25 H30 N4 O S2 Si'
_chemical_formula_sum            'C25 H30 N4 O S2 Si'
_chemical_formula_weight         494.74
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.463(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.454(3)
_cell_length_b                   9.6156(13)
_cell_length_c                   16.561(2)
_cell_measurement_reflns_used    10068
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      2.1169
_cell_volume                     2620.6(7)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16370
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0389P)²+1.2820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                4479
_reflns_number_total             4742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810850a.txt
_cod_data_source_block           cmex64
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2620.6(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7151008
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_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
N1 N 0.35970(6) -0.14780(12) -0.07720(7) 0.0191(2) Uani 1 1 d . . .
C2 C 0.36215(8) -0.28308(14) -0.06654(8) 0.0198(3) Uani 1 1 d . . .
S2 S 0.31298(2) -0.39002(4) -0.15432(2) 0.02782(10) Uani 1 1 d . . .
N3 N 0.39842(6) -0.35951(12) 0.00617(7) 0.0199(2) Uani 1 1 d . . .
C4 C 0.43322(7) -0.28926(13) 0.07713(8) 0.0183(3) Uani 1 1 d . . .
S4 S 0.47843(2) -0.37148(3) 0.17484(2) 0.02366(10) Uani 1 1 d . . .
C5 C 0.43463(7) -0.14145(13) 0.07633(8) 0.0172(3) Uani 1 1 d . . .
N6 N 0.39891(6) -0.07891(11) -0.00223(7) 0.0166(2) Uani 1 1 d . . .
N7 N 0.46716(6) -0.04842(11) 0.13724(7) 0.0201(2) Uani 1 1 d . . .
C8 C 0.45145(8) 0.07603(14) 0.09500(8) 0.0199(3) Uani 1 1 d . . .
H8A H 0.4678 0.1632 0.1223 0.024 Uiso 1 1 calc R . .
C9 C 0.40930(7) 0.06178(13) 0.00866(8) 0.0183(3) Uani 1 1 d . . .
C10 C 0.37791(8) 0.16491(14) -0.06176(8) 0.0205(3) Uani 1 1 d . . .
H10A H 0.3909 0.1323 -0.1124 0.025 Uiso 1 1 calc R . .
H10B H 0.4062 0.2546 -0.0434 0.025 Uiso 1 1 calc R . .
C11 C 0.28661(8) 0.18837(14) -0.08741(8) 0.0195(3) Uani 1 1 d . . .
H11A H 0.2689 0.2561 -0.1351 0.023 Uiso 1 1 calc R . .
H11B H 0.2575 0.0998 -0.1072 0.023 Uiso 1 1 calc R . .
O12 O 0.26775(5) 0.24010(9) -0.01531(5) 0.01728(19) Uani 1 1 d . . .
Si12 Si 0.18610(2) 0.19423(3) 0.00704(2) 0.01516(9) Uani 1 1 d . . .
C13 C 0.17279(8) 0.00112(14) -0.00685(8) 0.0187(3) Uani 1 1 d . . .
C14 C 0.23100(8) -0.09052(14) 0.04519(8) 0.0206(3) Uani 1 1 d . . .
H14A H 0.2757 -0.0540 0.0904 0.025 Uiso 1 1 calc R . .
C15 C 0.22487(9) -0.23338(14) 0.03220(9) 0.0240(3) Uani 1 1 d . . .
H15A H 0.2645 -0.2936 0.0689 0.029 Uiso 1 1 calc R . .
C16 C 0.16067(9) -0.28799(14) -0.03468(9) 0.0270(3) Uani 1 1 d . . .
H16A H 0.1565 -0.3856 -0.0440 0.032 Uiso 1 1 calc R . .
C17 C 0.10279(9) -0.20027(15) -0.08765(9) 0.0286(3) Uani 1 1 d . . .
H17A H 0.0591 -0.2374 -0.1337 0.034 Uiso 1 1 calc R . .
C18 C 0.10859(8) -0.05737(15) -0.07338(9) 0.0245(3) Uani 1 1 d . . .
H18A H 0.0681 0.0019 -0.1096 0.029 Uiso 1 1 calc R . .
C19 C 0.09490(8) 0.28152(14) -0.07053(8) 0.0192(3) Uani 1 1 d . . .
C20 C 0.01586(8) 0.25753(16) -0.07018(9) 0.0261(3) Uani 1 1 d . . .
H20A H 0.0075 0.1937 -0.0301 0.031 Uiso 1 1 calc R . .
C21 C -0.05054(9) 0.32505(18) -0.12711(10) 0.0320(3) Uani 1 1 d . . .
H21A H -0.1035 0.3081 -0.1251 0.038 Uiso 1 1 calc R . .
C22 C -0.03986(9) 0.41706(17) -0.18685(9) 0.0320(3) Uani 1 1 d . . .
H22A H -0.0854 0.4627 -0.2261 0.038 Uiso 1 1 calc R . .
C23 C 0.03739(9) 0.44216(15) -0.18907(9) 0.0271(3) Uani 1 1 d . . .
H23A H 0.0450 0.5049 -0.2300 0.033 Uiso 1 1 calc R . .
C24 C 0.10407(8) 0.37536(14) -0.13121(8) 0.0204(3) Uani 1 1 d . . .
H24A H 0.1569 0.3940 -0.1330 0.024 Uiso 1 1 calc R . .
C25 C 0.20644(8) 0.25788(14) 0.12047(8) 0.0192(3) Uani 1 1 d . . .
C26 C 0.13707(9) 0.21629(18) 0.15309(9) 0.0333(4) Uani 1 1 d . . .
H26A H 0.1489 0.2499 0.2119 0.050 Uiso 1 1 calc R . .
H26B H 0.1318 0.1148 0.1521 0.050 Uiso 1 1 calc R . .
H26C H 0.0861 0.2577 0.1162 0.050 Uiso 1 1 calc R . .
C27 C 0.21225(9) 0.41711(15) 0.11940(9) 0.0280(3) Uani 1 1 d . . .
H27A H 0.1601 0.4557 0.0834 0.042 Uiso 1 1 calc R . .
H27B H 0.2549 0.4444 0.0962 0.042 Uiso 1 1 calc R . .
H27C H 0.2255 0.4529 0.1779 0.042 Uiso 1 1 calc R . .
C28 C 0.28743(9) 0.20109(15) 0.18141(8) 0.0255(3) Uani 1 1 d . . .
H28A H 0.3301 0.2153 0.1560 0.038 Uiso 1 1 calc R . .
H28B H 0.2819 0.1015 0.1908 0.038 Uiso 1 1 calc R . .
H28C H 0.3019 0.2502 0.2363 0.038 Uiso 1 1 calc R . .
C29 C 0.26786(12) -0.26127(19) -0.23502(10) 0.0470(5) Uani 1 1 d . . .
H29A H 0.2315 -0.2019 -0.2161 0.070 Uiso 1 1 calc R . .
H29B H 0.2368 -0.3076 -0.2887 0.070 Uiso 1 1 calc R . .
H29C H 0.3107 -0.2042 -0.2443 0.070 Uiso 1 1 calc R . .
C30 C 0.46446(9) -0.55087(14) 0.14203(9) 0.0261(3) Uani 1 1 d . . .
H30A H 0.4066 -0.5688 0.1124 0.039 Uiso 1 1 calc R . .
H30B H 0.4841 -0.6109 0.1926 0.039 Uiso 1 1 calc R . .
H30C H 0.4950 -0.5705 0.1033 0.039 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
C2 N1 N6 111.91(11) . . ?
N1 C2 N3 129.36(12) . . ?
N1 C2 S2 119.02(10) . . ?
N3 C2 S2 111.63(10) . . ?
C2 S2 C29 100.63(7) . . ?
C4 N3 C2 116.72(11) . . ?
N3 C4 C5 120.61(12) . . ?
N3 C4 S4 122.00(10) . . ?
C5 C4 S4 117.39(10) . . ?
C4 S4 C30 100.44(6) . . ?
N7 C5 N6 111.58(11) . . ?
N7 C5 C4 132.19(12) . . ?
N6 C5 C4 116.17(11) . . ?
C9 N6 N1 126.92(11) . . ?
C9 N6 C5 107.95(10) . . ?
N1 N6 C5 125.13(11) . . ?
C5 N7 C8 103.85(10) . . ?
N7 C8 C9 112.96(11) . . ?
N7 C8 H8A 123.5 . . ?
C9 C8 H8A 123.5 . . ?
N6 C9 C8 103.67(11) . . ?
N6 C9 C10 123.84(12) . . ?
C8 C9 C10 132.49(12) . . ?
C9 C10 C11 113.26(10) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
O12 C11 C10 109.23(10) . . ?
O12 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
O12 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C11 O12 Si12 123.49(8) . . ?
O12 Si12 C13 108.57(5) . . ?
O12 Si12 C19 109.04(5) . . ?
C13 Si12 C19 108.45(6) . . ?
O12 Si12 C25 104.24(5) . . ?
C13 Si12 C25 114.60(6) . . ?
C19 Si12 C25 111.73(6) . . ?
C18 C13 C14 117.18(12) . . ?
C18 C13 Si12 121.84(10) . . ?
C14 C13 Si12 120.78(10) . . ?
C15 C14 C13 121.56(13) . . ?
C15 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C14 C15 C16 119.81(13) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 119.99(13) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 119.87(13) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C17 C18 C13 121.57(13) . . ?
C17 C18 H18A 119.2 . . ?
C13 C18 H18A 119.2 . . ?
C24 C19 C20 117.25(12) . . ?
C24 C19 Si12 120.39(10) . . ?
C20 C19 Si12 122.36(10) . . ?
C21 C20 C19 121.40(13) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C22 C21 C20 120.22(13) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 C21 119.67(13) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C22 C23 C24 119.99(13) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C19 121.47(13) . . ?
C23 C24 H24A 119.3 . . ?
C19 C24 H24A 119.3 . . ?
C27 C25 C26 109.09(11) . . ?
C27 C25 C28 108.18(11) . . ?
C26 C25 C28 109.70(11) . . ?
C27 C25 Si12 107.59(9) . . ?
C26 C25 Si12 110.85(9) . . ?
C28 C25 Si12 111.34(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S2 C29 H29A 109.5 . . ?
S2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S4 C30 H30A 109.5 . . ?
S4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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
N1 C2 1.3115(18) . ?
N1 N6 1.3719(15) . ?
C2 N3 1.3722(17) . ?
C2 S2 1.7537(13) . ?
S2 C29 1.7993(17) . ?
N3 C4 1.3155(17) . ?
C4 C5 1.4217(18) . ?
C4 S4 1.7363(13) . ?
S4 C30 1.8004(14) . ?
C5 N7 1.3260(17) . ?
C5 N6 1.3793(16) . ?
N6 C9 1.3688(17) . ?
N7 C8 1.3670(17) . ?
C8 C9 1.3796(19) . ?
C8 H8A 0.9500 . ?
C9 C10 1.4892(18) . ?
C10 C11 1.5230(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O12 1.4295(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O12 Si12 1.6474(9) . ?
Si12 C13 1.8759(14) . ?
Si12 C19 1.8778(13) . ?
Si12 C25 1.8934(13) . ?
C13 C18 1.4011(19) . ?
C13 C14 1.4028(19) . ?
C14 C15 1.3891(19) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(2) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.3989(19) . ?
C19 C20 1.4007(19) . ?
C20 C21 1.388(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.385(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.382(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.3935(19) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C27 1.5349(19) . ?
C25 C26 1.5342(18) . ?
C25 C28 1.5376(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 N1 C2 N3 -1.22(19) . . . . ?
N6 N1 C2 S2 178.28(8) . . . . ?
N1 C2 S2 C29 -2.91(13) . . . . ?
N3 C2 S2 C29 176.67(11) . . . . ?
N1 C2 N3 C4 3.3(2) . . . . ?
S2 C2 N3 C4 -176.27(9) . . . . ?
C2 N3 C4 C5 -1.93(17) . . . . ?
C2 N3 C4 S4 177.71(9) . . . . ?
N3 C4 S4 C30 2.41(12) . . . . ?
C5 C4 S4 C30 -177.93(10) . . . . ?
N3 C4 C5 N7 -177.74(13) . . . . ?
S4 C4 C5 N7 2.59(19) . . . . ?
N3 C4 C5 N6 -0.88(18) . . . . ?
S4 C4 C5 N6 179.46(8) . . . . ?
C2 N1 N6 C9 178.32(11) . . . . ?
C2 N1 N6 C5 -2.14(16) . . . . ?
N7 C5 N6 C9 0.26(14) . . . . ?
C4 C5 N6 C9 -177.25(10) . . . . ?
N7 C5 N6 N1 -179.36(10) . . . . ?
C4 C5 N6 N1 3.14(17) . . . . ?
N6 C5 N7 C8 -0.30(13) . . . . ?
C4 C5 N7 C8 176.68(13) . . . . ?
C5 N7 C8 C9 0.23(14) . . . . ?
N1 N6 C9 C8 179.51(11) . . . . ?
C5 N6 C9 C8 -0.10(13) . . . . ?
N1 N6 C9 C10 0.47(19) . . . . ?
C5 N6 C9 C10 -179.14(11) . . . . ?
N7 C8 C9 N6 -0.08(14) . . . . ?
N7 C8 C9 C10 178.83(12) . . . . ?
N6 C9 C10 C11 75.53(15) . . . . ?
C8 C9 C10 C11 -103.20(16) . . . . ?
C9 C10 C11 O12 60.64(14) . . . . ?
C10 C11 O12 Si12 -141.82(9) . . . . ?
C11 O12 Si12 C13 43.97(10) . . . . ?
C11 O12 Si12 C19 -74.01(10) . . . . ?
C11 O12 Si12 C25 166.54(9) . . . . ?
O12 Si12 C13 C18 -110.94(11) . . . . ?
C19 Si12 C13 C18 7.41(12) . . . . ?
C25 Si12 C13 C18 133.00(10) . . . . ?
O12 Si12 C13 C14 63.73(11) . . . . ?
C19 Si12 C13 C14 -177.92(10) . . . . ?
C25 Si12 C13 C14 -52.33(12) . . . . ?
C18 C13 C14 C15 -0.83(18) . . . . ?
Si12 C13 C14 C15 -175.74(10) . . . . ?
C13 C14 C15 C16 1.21(19) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
C15 C16 C17 C18 -0.6(2) . . . . ?
C16 C17 C18 C13 0.9(2) . . . . ?
C14 C13 C18 C17 -0.25(19) . . . . ?
Si12 C13 C18 C17 174.60(10) . . . . ?
O12 Si12 C19 C24 -3.60(12) . . . . ?
C13 Si12 C19 C24 -121.66(11) . . . . ?
C25 Si12 C19 C24 111.09(11) . . . . ?
O12 Si12 C19 C20 176.97(11) . . . . ?
C13 Si12 C19 C20 58.91(12) . . . . ?
C25 Si12 C19 C20 -68.34(13) . . . . ?
C24 C19 C20 C21 -0.6(2) . . . . ?
Si12 C19 C20 C21 178.84(11) . . . . ?
C19 C20 C21 C22 0.9(2) . . . . ?
C20 C21 C22 C23 -0.5(2) . . . . ?
C21 C22 C23 C24 -0.2(2) . . . . ?
C22 C23 C24 C19 0.5(2) . . . . ?
C20 C19 C24 C23 -0.10(19) . . . . ?
Si12 C19 C24 C23 -179.56(10) . . . . ?
O12 Si12 C25 C27 63.69(10) . . . . ?
C13 Si12 C25 C27 -177.78(9) . . . . ?
C19 Si12 C25 C27 -53.92(11) . . . . ?
O12 Si12 C25 C26 -177.10(10) . . . . ?
C13 Si12 C25 C26 -58.57(11) . . . . ?
C19 Si12 C25 C26 65.28(11) . . . . ?
O12 Si12 C25 C28 -54.69(10) . . . . ?
C13 Si12 C25 C28 63.84(11) . . . . ?
C19 Si12 C25 C28 -172.30(9) . . . . ?
loop_
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1 ChemSpider 30653439
2 PubChem 25172621
