#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/53/4025376.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_4025376
loop_
_publ_author_name
'Mahesh K. Lakshman'
'Manish K. Singh'
'Damon Parrish'
'Raghavan Balachandran'
'Billy W. Day'
_publ_contact_author_address
;
Laboratory for the Structure of Matter
Naval Research Laboratory
Washington, DC 20375
;
_publ_contact_author_email       damon.parrish@nrl.navy.mil
_publ_contact_author_fax         202-767-6874
_publ_contact_author_name        'Dr Damon A. Parrish'
_publ_contact_author_phone       202-404-2141
_publ_section_title
;
 Azide-Tetrazole Equilibrium of C-6 Azidopurine Nucleosides and Their
 Ligation Reactions with Alkynes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2461
_journal_page_last               2473
_journal_paper_doi               10.1021/jo902342z
_journal_volume                  75
_journal_year                    2010
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C31 H47 N7 O3 Si2'
_chemical_formula_sum            'C31 H47 N7 O3 Si2'
_chemical_formula_weight         621.94
_chemical_name_systematic
; 
9-(4-(tert-butyldimethylsilyloxy)-5-((tert-butyldimethylsilyloxy)
methyl)tetrahydrofuran-2-yl)-6-(5-p-tolyl-1H-1,2,3-triazol-1-yl)-
9H-purine 
;
_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_date             2008-04-22
_audit_creation_method           'from SHELXTL CIF, local template and enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.385(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2230(14)
_cell_length_b                   8.4911(13)
_cell_length_c                   22.643(4)
_cell_measurement_temperature    123(2)
_cell_volume                     1772.7(5)
_computing_cell_refinement       'Bruker APEX2 v2.1-0 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 v2.1-0 (Bruker, 2006)'
_computing_data_reduction
;
Bruker SAINT v7.34A (Bruker, 2002), Bruker XPREP v6.12 (Bruker, 2001)
;
_computing_molecular_graphics    'Bruker SHELXTL v6.12 (Bruker, 2000b)'
_computing_publication_material  'Bruker SHELXTL v6.12 (Bruker, 2000b)'
_computing_structure_refinement  'Bruker SHELXTL v6.12 (Bruker, 2000b)'
_computing_structure_solution    'Bruker SHELXTL v6.12 (Bruker, 2000b)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15586
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.9410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 (Bruker, 2000c)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick rod'
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(7)
_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     388
_refine_ls_number_reflns         7288
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+0.1875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                6842
_reflns_number_total             7288
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo902342z_si_002.cif
_cod_data_source_block           lak05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4025376
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
O1 O 0.69677(13) 0.43951(14) 0.27148(5) 0.0204(2) Uani 1 1 d . . .
C2 C 0.73549(19) 0.4384(2) 0.21093(7) 0.0213(3) Uani 1 1 d . . .
H2A H 0.6927 0.3427 0.1916 0.026 Uiso 1 1 calc R . .
C3 C 0.9019(2) 0.4263(2) 0.20979(8) 0.0247(4) Uani 1 1 d . . .
H3A H 0.9325 0.3420 0.1826 0.030 Uiso 1 1 calc R . .
H3B H 0.9454 0.5272 0.1974 0.030 Uiso 1 1 calc R . .
C4 C 0.94581(18) 0.38662(19) 0.27407(7) 0.0193(3) Uani 1 1 d . . .
H4A H 0.9879 0.4815 0.2942 0.023 Uiso 1 1 calc R . .
C5 C 0.80203(18) 0.3417(2) 0.30163(7) 0.0190(3) Uani 1 1 d . . .
H5A H 0.7804 0.2290 0.2922 0.023 Uiso 1 1 calc R . .
N6 N 0.67372(15) 0.57777(16) 0.18269(6) 0.0196(3) Uani 1 1 d . . .
C7 C 0.55338(19) 0.5758(2) 0.14539(8) 0.0224(4) Uani 1 1 d . . .
H7A H 0.5001 0.4823 0.1371 0.027 Uiso 1 1 calc R . .
N8 N 0.51802(15) 0.71182(17) 0.12236(6) 0.0206(3) Uani 1 1 d . . .
C9 C 0.62321(17) 0.81256(19) 0.14542(7) 0.0181(3) Uani 1 1 d . . .
C10 C 0.65337(18) 0.9710(2) 0.13752(7) 0.0196(3) Uani 1 1 d . . .
N11 N 0.76184(17) 1.04064(17) 0.16675(7) 0.0238(3) Uani 1 1 d . . .
C12 C 0.8439(2) 0.9504(2) 0.20304(8) 0.0244(4) Uani 1 1 d . . .
H12A H 0.9202 1.0030 0.2239 0.029 Uiso 1 1 calc R . .
N13 N 0.83199(16) 0.79588(18) 0.21370(6) 0.0227(3) Uani 1 1 d . . .
C14 C 0.72044(18) 0.7320(2) 0.18373(7) 0.0185(3) Uani 1 1 d . . .
N15 N 0.56751(16) 1.06419(17) 0.09824(6) 0.0209(3) Uani 1 1 d . . .
N16 N 0.5832(2) 1.22335(19) 0.09628(8) 0.0359(4) Uani 1 1 d . . .
N17 N 0.4818(2) 1.2760(2) 0.05999(8) 0.0402(4) Uani 1 1 d . . .
C18 C 0.40082(19) 1.1539(2) 0.03825(7) 0.0229(3) Uani 1 1 d . . .
C19 C 0.45559(19) 1.0177(2) 0.06227(7) 0.0203(3) Uani 1 1 d . . .
H19A H 0.4225 0.9132 0.0553 0.024 Uiso 1 1 calc R . .
C20 C 0.2725(2) 1.1788(2) -0.00096(7) 0.0231(4) Uani 1 1 d . . .
C21 C 0.2131(2) 1.3294(2) -0.00756(8) 0.0297(4) Uani 1 1 d . . .
H21A H 0.2579 1.4167 0.0117 0.036 Uiso 1 1 calc R . .
C22 C 0.0881(2) 1.3516(3) -0.04244(8) 0.0363(5) Uani 1 1 d . . .
H22A H 0.0499 1.4549 -0.0473 0.044 Uiso 1 1 calc R . .
C23 C 0.0186(2) 1.2268(3) -0.07011(8) 0.0352(5) Uani 1 1 d . . .
C24 C 0.0795(2) 1.0770(3) -0.06359(8) 0.0305(4) Uani 1 1 d . . .
H24A H 0.0340 0.9897 -0.0826 0.037 Uiso 1 1 calc R . .
C25 C 0.2057(2) 1.0530(2) -0.02977(8) 0.0265(4) Uani 1 1 d . . .
H25A H 0.2461 0.9504 -0.0264 0.032 Uiso 1 1 calc R . .
C26 C -0.1203(2) 1.2501(4) -0.10630(10) 0.0527(7) Uani 1 1 d . . .
H26A H -0.1470 1.3617 -0.1061 0.079 Uiso 1 1 calc R . .
H26B H -0.1982 1.1878 -0.0891 0.079 Uiso 1 1 calc R . .
H26C H -0.1053 1.2157 -0.1470 0.079 Uiso 1 1 calc R . .
O27 O 1.04492(12) 0.25813(13) 0.27821(5) 0.0221(3) Uani 1 1 d . . .
Si28 Si 1.22117(5) 0.28478(6) 0.29219(2) 0.02147(11) Uani 1 1 d . . .
C29 C 1.2492(3) 0.3234(3) 0.37249(9) 0.0452(6) Uani 1 1 d . . .
H29A H 1.2014 0.4223 0.3829 0.068 Uiso 1 1 calc R . .
H29B H 1.3533 0.3314 0.3817 0.068 Uiso 1 1 calc R . .
H29C H 1.2077 0.2368 0.3952 0.068 Uiso 1 1 calc R . .
C30 C 1.2876(2) 0.4565(2) 0.24942(10) 0.0350(5) Uani 1 1 d . . .
H30A H 1.2391 0.5525 0.2627 0.052 Uiso 1 1 calc R . .
H30B H 1.2659 0.4401 0.2073 0.052 Uiso 1 1 calc R . .
H30C H 1.3926 0.4674 0.2558 0.052 Uiso 1 1 calc R . .
C31 C 1.3100(2) 0.0964(2) 0.26908(9) 0.0273(4) Uani 1 1 d . . .
C32 C 1.2907(3) 0.0770(3) 0.20150(10) 0.0433(5) Uani 1 1 d . . .
H32A H 1.3370 -0.0211 0.1891 0.065 Uiso 1 1 calc R . .
H32B H 1.3358 0.1663 0.1816 0.065 Uiso 1 1 calc R . .
H32C H 1.1871 0.0736 0.1909 0.065 Uiso 1 1 calc R . .
C33 C 1.4733(2) 0.1014(3) 0.28411(12) 0.0412(5) Uani 1 1 d . . .
H33A H 1.5184 0.0027 0.2717 0.062 Uiso 1 1 calc R . .
H33B H 1.4881 0.1150 0.3268 0.062 Uiso 1 1 calc R . .
H33C H 1.5177 0.1898 0.2634 0.062 Uiso 1 1 calc R . .
C34 C 1.2423(2) -0.0464(3) 0.29911(12) 0.0442(6) Uani 1 1 d . . .
H34A H 1.2907 -0.1426 0.2861 0.066 Uiso 1 1 calc R . .
H34B H 1.1389 -0.0519 0.2884 0.066 Uiso 1 1 calc R . .
H34C H 1.2540 -0.0360 0.3421 0.066 Uiso 1 1 calc R . .
C35 C 0.7933(2) 0.3654(2) 0.36734(8) 0.0234(4) Uani 1 1 d . . .
H35A H 0.6935 0.3420 0.3799 0.028 Uiso 1 1 calc R . .
H35B H 0.8599 0.2908 0.3878 0.028 Uiso 1 1 calc R . .
O36 O 0.83040(13) 0.52189(14) 0.38429(5) 0.0236(3) Uani 1 1 d . . .
Si37 Si 0.71808(5) 0.64549(6) 0.41598(2) 0.02318(11) Uani 1 1 d . . .
C38 C 0.5577(3) 0.6872(3) 0.36698(11) 0.0463(6) Uani 1 1 d . . .
H38A H 0.5018 0.5902 0.3608 0.069 Uiso 1 1 calc R . .
H38B H 0.5904 0.7267 0.3289 0.069 Uiso 1 1 calc R . .
H38C H 0.4966 0.7667 0.3855 0.069 Uiso 1 1 calc R . .
C39 C 0.6547(3) 0.5568(3) 0.48619(10) 0.0422(5) Uani 1 1 d . . .
H39A H 0.5973 0.4623 0.4772 0.063 Uiso 1 1 calc R . .
H39B H 0.5947 0.6332 0.5069 0.063 Uiso 1 1 calc R . .
H39C H 0.7387 0.5283 0.5113 0.063 Uiso 1 1 calc R . .
C40 C 0.8299(2) 0.8279(2) 0.42932(8) 0.0282(4) Uani 1 1 d . . .
C41 C 0.9633(2) 0.7889(3) 0.46803(12) 0.0482(6) Uani 1 1 d . . .
H41A H 1.0207 0.8846 0.4748 0.072 Uiso 1 1 calc R . .
H41B H 1.0225 0.7101 0.4481 0.072 Uiso 1 1 calc R . .
H41C H 0.9322 0.7468 0.5060 0.072 Uiso 1 1 calc R . .
C42 C 0.8765(3) 0.8950(3) 0.36986(11) 0.0519(7) Uani 1 1 d . . .
H42A H 0.9346 0.9902 0.3766 0.078 Uiso 1 1 calc R . .
H42B H 0.7902 0.9212 0.3457 0.078 Uiso 1 1 calc R . .
H42C H 0.9344 0.8165 0.3492 0.078 Uiso 1 1 calc R . .
C43 C 0.7395(2) 0.9535(2) 0.46056(9) 0.0353(5) Uani 1 1 d . . .
H43A H 0.7986 1.0480 0.4673 0.053 Uiso 1 1 calc R . .
H43B H 0.7077 0.9122 0.4985 0.053 Uiso 1 1 calc R . .
H43C H 0.6545 0.9803 0.4358 0.053 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'
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 O1 C5 105.73(12) . . ?
O1 C2 N6 108.23(13) . . ?
O1 C2 C3 106.85(13) . . ?
N6 C2 C3 115.27(14) . . ?
O1 C2 H2A 108.8 . . ?
N6 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C4 C3 C2 103.80(14) . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
O27 C4 C5 110.12(13) . . ?
O27 C4 C3 112.55(14) . . ?
C5 C4 C3 103.28(14) . . ?
O27 C4 H4A 110.2 . . ?
C5 C4 H4A 110.2 . . ?
C3 C4 H4A 110.2 . . ?
O1 C5 C35 109.92(14) . . ?
O1 C5 C4 104.18(13) . . ?
C35 C5 C4 115.99(14) . . ?
O1 C5 H5A 108.8 . . ?
C35 C5 H5A 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C7 N6 C14 105.60(13) . . ?
C7 N6 C2 124.07(14) . . ?
C14 N6 C2 130.26(14) . . ?
N8 C7 N6 115.05(15) . . ?
N8 C7 H7A 122.5 . . ?
N6 C7 H7A 122.5 . . ?
C7 N8 C9 103.28(14) . . ?
N8 C9 C10 133.72(15) . . ?
N8 C9 C14 111.19(14) . . ?
C10 C9 C14 115.07(15) . . ?
N11 C10 C9 121.33(15) . . ?
N11 C10 N15 117.88(15) . . ?
C9 C10 N15 120.79(15) . . ?
C10 N11 C12 117.25(15) . . ?
N13 C12 N11 128.47(16) . . ?
N13 C12 H12A 115.8 . . ?
N11 C12 H12A 115.8 . . ?
C14 N13 C12 111.85(15) . . ?
N13 C14 N6 129.19(15) . . ?
N13 C14 C9 125.95(16) . . ?
N6 C14 C9 104.86(14) . . ?
C19 N15 N16 110.47(15) . . ?
C19 N15 C10 128.23(15) . . ?
N16 N15 C10 121.10(15) . . ?
N17 N16 N15 106.54(16) . . ?
N16 N17 C18 110.12(15) . . ?
N17 C18 C19 107.79(15) . . ?
N17 C18 C20 122.15(16) . . ?
C19 C18 C20 129.93(16) . . ?
N15 C19 C18 105.08(15) . . ?
N15 C19 H19A 127.5 . . ?
C18 C19 H19A 127.5 . . ?
C25 C20 C21 119.01(16) . . ?
C25 C20 C18 120.82(16) . . ?
C21 C20 C18 120.11(16) . . ?
C22 C21 C20 120.08(19) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C22 C23 C24 118.00(17) . . ?
C22 C23 C26 121.4(2) . . ?
C24 C23 C26 120.6(2) . . ?
C25 C24 C23 121.35(19) . . ?
C25 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C20 C25 C24 120.11(18) . . ?
C20 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 O27 Si28 122.04(10) . . ?
O27 Si28 C29 108.79(9) . . ?
O27 Si28 C30 109.85(8) . . ?
C29 Si28 C30 109.32(11) . . ?
O27 Si28 C31 105.20(7) . . ?
C29 Si28 C31 111.80(10) . . ?
C30 Si28 C31 111.78(9) . . ?
Si28 C29 H29A 109.5 . . ?
Si28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si28 C30 H30A 109.5 . . ?
Si28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C33 109.37(17) . . ?
C34 C31 C32 108.48(18) . . ?
C33 C31 C32 108.12(17) . . ?
C34 C31 Si28 111.45(14) . . ?
C33 C31 Si28 110.30(14) . . ?
C32 C31 Si28 109.04(14) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O36 C35 C5 111.91(14) . . ?
O36 C35 H35A 109.2 . . ?
C5 C35 H35A 109.2 . . ?
O36 C35 H35B 109.2 . . ?
C5 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 O36 Si37 124.17(12) . . ?
O36 Si37 C38 111.09(9) . . ?
O36 Si37 C39 109.06(9) . . ?
C38 Si37 C39 108.90(12) . . ?
O36 Si37 C40 104.23(8) . . ?
C38 Si37 C40 111.32(10) . . ?
C39 Si37 C40 112.18(10) . . ?
Si37 C38 H38A 109.5 . . ?
Si37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si37 C39 H39A 109.5 . . ?
Si37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 110.2(2) . . ?
C41 C40 C43 108.94(16) . . ?
C42 C40 C43 108.26(17) . . ?
C41 C40 Si37 110.10(14) . . ?
C42 C40 Si37 109.22(14) . . ?
C43 C40 Si37 110.09(13) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
O1 C2 1.425(2) . ?
O1 C5 1.4373(19) . ?
C2 N6 1.455(2) . ?
C2 C3 1.539(2) . ?
C2 H2A 1.0000 . ?
C3 C4 1.539(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O27 1.425(2) . ?
C4 C5 1.527(2) . ?
C4 H4A 1.0000 . ?
C5 C35 1.505(2) . ?
C5 H5A 1.0000 . ?
N6 C7 1.378(2) . ?
N6 C14 1.379(2) . ?
C7 N8 1.306(2) . ?
C7 H7A 0.9500 . ?
N8 C9 1.386(2) . ?
C9 C10 1.386(2) . ?
C9 C14 1.410(2) . ?
C10 N11 1.325(2) . ?
C10 N15 1.418(2) . ?
N11 C12 1.343(2) . ?
C12 N13 1.339(2) . ?
C12 H12A 0.9500 . ?
N13 C14 1.334(2) . ?
N15 C19 1.358(2) . ?
N15 N16 1.360(2) . ?
N16 N17 1.309(2) . ?
N17 C18 1.363(2) . ?
C18 C19 1.370(2) . ?
C18 C20 1.477(2) . ?
C19 H19A 0.9500 . ?
C20 C25 1.388(3) . ?
C20 C21 1.398(3) . ?
C21 C22 1.394(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.397(3) . ?
C23 C26 1.516(3) . ?
C24 C25 1.392(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O27 Si28 1.6640(12) . ?
Si28 C29 1.860(2) . ?
Si28 C30 1.862(2) . ?
Si28 C31 1.877(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.531(3) . ?
C31 C33 1.537(3) . ?
C31 C32 1.545(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O36 1.422(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O36 Si37 1.6509(13) . ?
Si37 C38 1.861(2) . ?
Si37 C39 1.866(2) . ?
Si37 C40 1.881(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.530(3) . ?
C40 C42 1.533(3) . ?
C40 C43 1.537(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
C5 O1 C2 N6 -157.83(13) . . . . ?
C5 O1 C2 C3 -33.12(16) . . . . ?
O1 C2 C3 C4 11.33(17) . . . . ?
N6 C2 C3 C4 131.62(15) . . . . ?
C2 C3 C4 O27 131.72(14) . . . . ?
C2 C3 C4 C5 12.99(16) . . . . ?
C2 O1 C5 C35 166.50(14) . . . . ?
C2 O1 C5 C4 41.59(16) . . . . ?
O27 C4 C5 O1 -153.40(13) . . . . ?
C3 C4 C5 O1 -32.99(16) . . . . ?
O27 C4 C5 C35 85.67(17) . . . . ?
C3 C4 C5 C35 -153.93(15) . . . . ?
O1 C2 N6 C7 -104.53(18) . . . . ?
C3 C2 N6 C7 135.93(17) . . . . ?
O1 C2 N6 C14 78.9(2) . . . . ?
C3 C2 N6 C14 -40.6(2) . . . . ?
C14 N6 C7 N8 0.1(2) . . . . ?
C2 N6 C7 N8 -177.19(16) . . . . ?
N6 C7 N8 C9 0.6(2) . . . . ?
C7 N8 C9 C10 177.05(19) . . . . ?
C7 N8 C9 C14 -1.08(19) . . . . ?
N8 C9 C10 N11 178.58(17) . . . . ?
C14 C9 C10 N11 -3.3(2) . . . . ?
N8 C9 C10 N15 -0.7(3) . . . . ?
C14 C9 C10 N15 177.41(15) . . . . ?
C9 C10 N11 C12 1.9(3) . . . . ?
N15 C10 N11 C12 -178.87(15) . . . . ?
C10 N11 C12 N13 0.7(3) . . . . ?
N11 C12 N13 C14 -1.3(3) . . . . ?
C12 N13 C14 N6 179.58(17) . . . . ?
C12 N13 C14 C9 -0.5(2) . . . . ?
C7 N6 C14 N13 179.17(18) . . . . ?
C2 N6 C14 N13 -3.8(3) . . . . ?
C7 N6 C14 C9 -0.74(18) . . . . ?
C2 N6 C14 C9 176.32(16) . . . . ?
N8 C9 C14 N13 -178.76(16) . . . . ?
C10 C9 C14 N13 2.7(3) . . . . ?
N8 C9 C14 N6 1.16(19) . . . . ?
C10 C9 C14 N6 -177.35(15) . . . . ?
N11 C10 N15 C19 177.18(17) . . . . ?
C9 C10 N15 C19 -3.5(3) . . . . ?
N11 C10 N15 N16 -8.5(3) . . . . ?
C9 C10 N15 N16 170.76(18) . . . . ?
C19 N15 N16 N17 0.5(2) . . . . ?
C10 N15 N16 N17 -174.69(16) . . . . ?
N15 N16 N17 C18 -0.2(3) . . . . ?
N16 N17 C18 C19 -0.3(2) . . . . ?
N16 N17 C18 C20 176.07(17) . . . . ?
N16 N15 C19 C18 -0.7(2) . . . . ?
C10 N15 C19 C18 174.12(16) . . . . ?
N17 C18 C19 N15 0.6(2) . . . . ?
C20 C18 C19 N15 -175.38(17) . . . . ?
N17 C18 C20 C25 169.85(18) . . . . ?
C19 C18 C20 C25 -14.7(3) . . . . ?
N17 C18 C20 C21 -12.8(3) . . . . ?
C19 C18 C20 C21 162.62(19) . . . . ?
C25 C20 C21 C22 0.3(3) . . . . ?
C18 C20 C21 C22 -177.07(16) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C21 C22 C23 C24 -1.8(3) . . . . ?
C21 C22 C23 C26 177.84(19) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C26 C23 C24 C25 -178.97(18) . . . . ?
C21 C20 C25 C24 -1.4(3) . . . . ?
C18 C20 C25 C24 175.95(16) . . . . ?
C23 C24 C25 C20 0.9(3) . . . . ?
C5 C4 O27 Si28 -142.03(12) . . . . ?
C3 C4 O27 Si28 103.33(15) . . . . ?
C4 O27 Si28 C29 77.93(15) . . . . ?
C4 O27 Si28 C30 -41.69(15) . . . . ?
C4 O27 Si28 C31 -162.14(13) . . . . ?
O27 Si28 C31 C34 -54.14(16) . . . . ?
C29 Si28 C31 C34 63.77(18) . . . . ?
C30 Si28 C31 C34 -173.31(15) . . . . ?
O27 Si28 C31 C33 -175.83(14) . . . . ?
C29 Si28 C31 C33 -57.92(18) . . . . ?
C30 Si28 C31 C33 65.00(17) . . . . ?
O27 Si28 C31 C32 65.58(14) . . . . ?
C29 Si28 C31 C32 -176.51(15) . . . . ?
C30 Si28 C31 C32 -53.59(16) . . . . ?
O1 C5 C35 O36 -63.96(18) . . . . ?
C4 C5 C35 O36 53.9(2) . . . . ?
C5 C35 O36 Si37 117.47(14) . . . . ?
C35 O36 Si37 C38 -61.55(16) . . . . ?
C35 O36 Si37 C39 58.48(15) . . . . ?
C35 O36 Si37 C40 178.46(13) . . . . ?
O36 Si37 C40 C41 -58.35(15) . . . . ?
C38 Si37 C40 C41 -178.18(16) . . . . ?
C39 Si37 C40 C41 59.51(17) . . . . ?
O36 Si37 C40 C42 62.78(16) . . . . ?
C38 Si37 C40 C42 -57.05(18) . . . . ?
C39 Si37 C40 C42 -179.36(16) . . . . ?
O36 Si37 C40 C43 -178.47(13) . . . . ?
C38 Si37 C40 C43 61.70(17) . . . . ?
C39 Si37 C40 C43 -60.62(16) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659183
2 PubChem 46211489
