#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:10:19 +0300 (Fri, 05 May 2023) $
#$Revision: 283434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/91/7159162.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_7159162
loop_
_publ_author_name
'Bege, Miklós'
'Herczeg, Mihály'
'Bereczki, Ilona'
'Debreczeni, Nóra'
'Bényei, Attila'
'Herczegh, Pál'
'Borbás, Anikó'
_publ_section_title
;
 Triaza-tricyclanos - synthesis of a new class of tricyclic nucleoside
 analogues by stereoselective cascade cyclocondensation.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2213
_journal_page_last               2219
_journal_paper_doi               10.1039/d3ob00154g
_journal_volume                  21
_journal_year                    2023
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C32 H43 N5 O4 Si'
_chemical_formula_sum            'C32 H43 N5 O4 Si'
_chemical_formula_weight         589.80
_chemical_name_common            MZ-11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-01-13 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3089(4)
_cell_length_b                   16.9378(10)
_cell_length_c                   22.9234(13)
_cell_measurement_reflns_used    526
_cell_measurement_temperature    293.(2)
_cell_measurement_theta_max      30.6208
_cell_measurement_theta_min      2.4125
_cell_volume                     3226.1(3)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29696
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.858
_refine_diff_density_min         -1.054
_refine_ls_abs_structure_details
;

Flack x determined using 1484 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.455
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5967
_refine_ls_number_restraints     348
_refine_ls_restrained_S_all      1.427
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.1001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0154P)²+4.2678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2021
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4571
_reflns_number_total             5967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00154g2.cif
_cod_data_source_block           11a
_cod_depositor_comments
'Adding full bibliography for 7159162--7159165.cif.'
_cod_database_code               7159162
_publcif_datablock.id            {6da4debc-de07-40fa-b233-2fb4a162ec17}
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3323(7) 0.3180(4) 0.3375(3) 0.0361(16) Uani d . . . 1 . .
H H1 0.360471 0.288976 0.373034 0.043 Uiso calc U . R 1 . .
C C2 0.2062(8) 0.3809(4) 0.3521(3) 0.0352(15) Uani d . . . 1 . .
H H2 0.187606 0.413974 0.31767 0.042 Uiso calc U . R 1 . .
C C4 0.2122(10) 0.3855(5) 0.4514(3) 0.0510(19) Uani d . . . 1 . .
H H4A 0.196594 0.421619 0.483799 0.061 Uiso calc U . R 1 . .
H H4B 0.293375 0.347118 0.462305 0.061 Uiso calc U . R 1 . .
C C5 0.0545(9) 0.3442(4) 0.4363(3) 0.0445(17) Uani d . . . 1 . .
H H5 -0.037008 0.373848 0.452074 0.053 Uiso calc U . R 1 . .
C C6 0.0419(11) 0.2576(5) 0.4529(4) 0.054(2) Uani d . . . 1 . .
H H6A 0.109724 0.245599 0.486221 0.065 Uiso calc U . R 1 . .
H H6B -0.068301 0.243327 0.462069 0.065 Uiso calc U . R 1 . .
C C8 0.0315(8) 0.2632(4) 0.3533(3) 0.0354(15) Uani d . . . 1 . .
H H8 -0.08386 0.251703 0.350339 0.043 Uiso calc U . R 1 . .
C C9 0.1088(8) 0.2465(4) 0.2942(3) 0.0364(15) Uani d . . . 1 . .
H H9 0.097212 0.189883 0.286435 0.044 Uiso calc U . R 1 . .
C C12 0.0241(9) 0.2896(5) 0.2467(3) 0.0472(18) Uani d . . . 1 . .
H H12A -0.08767 0.273146 0.245307 0.057 Uiso calc U . R 1 . .
H H12B 0.026859 0.345867 0.254497 0.057 Uiso calc U . R 1 . .
C C30 0.1995(10) 0.5108(5) 0.3952(4) 0.058(2) Uani d . . . 1 . .
H H30A 0.217823 0.537539 0.432077 0.07 Uiso calc U . R 1 . .
H H30B 0.08427 0.509097 0.388487 0.07 Uiso calc U . R 1 . .
C C31 0.2788(10) 0.5569(5) 0.3469(4) 0.0528(19) Uani d . . . 1 . .
C C32 0.4379(12) 0.5823(6) 0.3527(5) 0.080(3) Uani d . . . 1 . .
H H32 0.495243 0.571133 0.386533 0.096 Uiso calc U . R 1 . .
C C33 0.5102(14) 0.6242(7) 0.3077(6) 0.094(4) Uani d . . . 1 . .
H H33 0.615732 0.641544 0.312075 0.113 Uiso calc U . R 1 . .
C C34 0.4300(15) 0.6403(6) 0.2576(6) 0.090(3) Uani d . . . 1 . .
H H34 0.480533 0.667901 0.227674 0.108 Uiso calc U . R 1 . .
C C35 0.2742(14) 0.6158(6) 0.2515(6) 0.085(3) Uani d . . . 1 . .
H H35 0.218497 0.626596 0.21723 0.102 Uiso calc U . R 1 . .
C C36 0.1985(11) 0.5746(5) 0.2963(5) 0.069(3) Uani d . . . 1 . .
H H36 0.091954 0.558873 0.291886 0.083 Uiso calc U . R 1 . .
C C41 -0.1746(13) 0.3148(9) 0.1191(5) 0.111(4) Uani d . . . 1 . .
H H41A -0.20804 0.351173 0.089357 0.166 Uiso calc U . R 1 . .
H H41B -0.233759 0.324899 0.154265 0.166 Uiso calc U . R 1 . .
H H41C -0.194925 0.261735 0.106301 0.166 Uiso calc U . R 1 . .
C C42 0.1116(18) 0.4365(6) 0.1434(5) 0.108(4) Uani d . . . 1 . .
H H42A 0.189388 0.44009 0.17428 0.162 Uiso calc U . R 1 . .
H H42B 0.019085 0.467814 0.153142 0.162 Uiso calc U . R 1 . .
H H42C 0.158191 0.455657 0.107822 0.162 Uiso calc U . R 1 . .
C C43 0.1779(17) 0.2947(9) 0.0780(6) 0.109(4) Uani d . . . 1 . .
C C44 0.140(2) 0.3425(9) 0.0204(5) 0.138(6) Uani d . . . 1 . .
H H44A 0.16495 0.397314 0.02642 0.207 Uiso calc U . R 1 . .
H H44B 0.028278 0.337084 0.010856 0.207 Uiso calc U . R 1 . .
H H44C 0.204499 0.322319 -0.011007 0.207 Uiso calc U . R 1 . .
C C45 0.113(2) 0.1966(7) 0.0708(6) 0.153(6) Uani d . . . 1 . .
H H45A 0.107364 0.172456 0.108593 0.229 Uiso calc U . R 1 . .
H H45B 0.186961 0.168015 0.046676 0.229 Uiso calc U . R 1 . .
H H45C 0.007883 0.195825 0.053109 0.229 Uiso calc U . R 1 . .
C C46 0.3544(14) 0.3037(10) 0.0954(6) 0.129(5) Uani d . . . 1 . .
H H46A 0.377226 0.269932 0.127956 0.193 Uiso calc U . R 1 . .
H H46B 0.375107 0.357602 0.106045 0.193 Uiso calc U . R 1 . .
H H46C 0.421858 0.289347 0.063076 0.193 Uiso calc U . R 1 . .
C C52 0.6148(8) 0.3553(5) 0.3474(3) 0.0416(17) Uani d . . . 1 . .
C C54 0.4686(9) 0.3938(5) 0.2616(3) 0.051(2) Uani d . . . 1 . .
H H54 0.375308 0.389423 0.239375 0.061 Uiso calc U . R 1 . .
C C55 0.5897(10) 0.4372(6) 0.2412(4) 0.066(3) Uani d . . . 1 . .
H H55 0.578422 0.462756 0.205546 0.079 Uiso calc U . R 1 . .
C C56 0.7362(10) 0.4454(5) 0.2729(4) 0.058(2) Uani d . . . 1 . .
C C70 0.0549(10) 0.1336(4) 0.4002(4) 0.057(2) Uani d . . . 1 . .
H H70A 0.044703 0.116384 0.359985 0.068 Uiso calc U . R 1 . .
H H70B -0.049197 0.127066 0.418725 0.068 Uiso calc U . R 1 . .
C C71 0.1749(10) 0.0819(4) 0.4305(4) 0.0493(19) Uani d . . . 1 . .
C C72 0.3222(13) 0.0712(6) 0.4044(5) 0.079(3) Uani d . . . 1 . .
H H72 0.34666 0.097781 0.37 0.094 Uiso calc U . R 1 . .
C C73 0.4343(14) 0.0209(7) 0.4293(5) 0.088(3) Uani d . . . 1 . .
H H73 0.533351 0.012336 0.41154 0.106 Uiso calc U . R 1 . .
C C74 0.3967(15) -0.0157(6) 0.4804(5) 0.080(3) Uani d . . . 1 . .
H H74 0.470107 -0.05096 0.496503 0.096 Uiso calc U . R 1 . .
C C75 0.2593(15) -0.0029(6) 0.5077(5) 0.082(3) Uani d . . . 1 . .
H H75 0.23901 -0.027165 0.543339 0.099 Uiso calc U . R 1 . .
C C76 0.1451(12) 0.0469(5) 0.4830(4) 0.063(2) Uani d . . . 1 . .
H H76 0.048476 0.056333 0.502234 0.076 Uiso calc U . R 1 . .
H H51 0.828(7) 0.391(6) 0.342(4) 0.094 Uiso d U . D 1 . .
N N3 0.2628(7) 0.4291(4) 0.3989(3) 0.0437(14) Uani d . . . 1 . .
N N7 0.0978(7) 0.2168(3) 0.4009(3) 0.0432(14) Uani d . . . 1 . .
N N11 0.0505(6) 0.3449(3) 0.3709(2) 0.0359(13) Uani d . . . 1 . .
N N51 0.7373(7) 0.4007(4) 0.3242(3) 0.0501(16) Uani d . . D 1 . .
N N53 0.4764(6) 0.3556(4) 0.3139(3) 0.0373(13) Uani d . . . 1 . .
O O10 0.2780(5) 0.2642(3) 0.2945(2) 0.0445(12) Uani d . . . 1 . .
O O12 0.0975(8) 0.2742(4) 0.1929(3) 0.0690(18) Uani d . . . 1 . .
O O52 0.6299(6) 0.3179(4) 0.3917(3) 0.0632(17) Uani d . . . 1 . .
O O56 0.8543(7) 0.4819(4) 0.2585(4) 0.086(2) Uani d . . . 1 . .
Si Si41 0.0473(4) 0.3276(3) 0.13347(14) 0.1103(15) Uani d . . . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O10 C1 N53 . . 106.4(5) ?
O10 C1 C2 . . 112.4(5) ?
N53 C1 C2 . . 109.9(6) ?
O10 C1 H1 . . 109.3 ?
N53 C1 H1 . . 109.3 ?
C2 C1 H1 . . 109.3 ?
N3 C2 N11 . . 107.6(5) ?
N3 C2 C1 . . 109.7(5) ?
N11 C2 C1 . . 111.8(5) ?
N3 C2 H2 . . 109.2 ?
N11 C2 H2 . . 109.2 ?
C1 C2 H2 . . 109.2 ?
N3 C4 C5 . . 106.8(6) ?
N3 C4 H4A . . 110.4 ?
C5 C4 H4A . . 110.4 ?
N3 C4 H4B . . 110.4 ?
C5 C4 H4B . . 110.4 ?
H4A C4 H4B . . 108.6 ?
N11 C5 C6 . . 104.9(6) ?
N11 C5 C4 . . 104.1(6) ?
C6 C5 C4 . . 116.4(7) ?
N11 C5 H5 . . 110.4 ?
C6 C5 H5 . . 110.4 ?
C4 C5 H5 . . 110.4 ?
N7 C6 C5 . . 103.4(6) ?
N7 C6 H6A . . 111.1 ?
C5 C6 H6A . . 111.1 ?
N7 C6 H6B . . 111.1 ?
C5 C6 H6B . . 111.1 ?
H6A C6 H6B . . 109.0 ?
N11 C8 N7 . . 105.4(5) ?
N11 C8 C9 . . 112.2(5) ?
N7 C8 C9 . . 114.0(6) ?
N11 C8 H8 . . 108.3 ?
N7 C8 H8 . . 108.3 ?
C9 C8 H8 . . 108.3 ?
O10 C9 C12 . . 111.3(6) ?
O10 C9 C8 . . 111.7(6) ?
C12 C9 C8 . . 111.1(6) ?
O10 C9 H9 . . 107.5 ?
C12 C9 H9 . . 107.5 ?
C8 C9 H9 . . 107.5 ?
O12 C12 C9 . . 110.3(6) ?
O12 C12 H12A . . 109.6 ?
C9 C12 H12A . . 109.6 ?
O12 C12 H12B . . 109.6 ?
C9 C12 H12B . . 109.6 ?
H12A C12 H12B . . 108.1 ?
N3 C30 C31 . . 111.6(7) ?
N3 C30 H30A . . 109.3 ?
C31 C30 H30A . . 109.3 ?
N3 C30 H30B . . 109.3 ?
C31 C30 H30B . . 109.3 ?
H30A C30 H30B . . 108.0 ?
C36 C31 C32 . . 118.3(9) ?
C36 C31 C30 . . 121.5(8) ?
C32 C31 C30 . . 120.3(9) ?
C33 C32 C31 . . 119.8(11) ?
C33 C32 H32 . . 120.1 ?
C31 C32 H32 . . 120.1 ?
C34 C33 C32 . . 121.3(10) ?
C34 C33 H33 . . 119.4 ?
C32 C33 H33 . . 119.4 ?
C33 C34 C35 . . 119.4(11) ?
C33 C34 H34 . . 120.3 ?
C35 C34 H34 . . 120.3 ?
C34 C35 C36 . . 120.3(12) ?
C34 C35 H35 . . 119.8 ?
C36 C35 H35 . . 119.8 ?
C31 C36 C35 . . 120.9(9) ?
C31 C36 H36 . . 119.5 ?
C35 C36 H36 . . 119.5 ?
Si41 C41 H41A . . 109.5 ?
Si41 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
Si41 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
Si41 C42 H42A . . 109.5 ?
Si41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
Si41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C46 C43 C44 . . 111.0(12) ?
C46 C43 C45 . . 114.6(12) ?
C44 C43 C45 . . 110.2(12) ?
C46 C43 Si41 . . 111.8(10) ?
C44 C43 Si41 . . 108.6(10) ?
C45 C43 Si41 . . 100.2(9) ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C43 C45 H45A . . 109.5 ?
C43 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C43 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C43 C46 H46A . . 109.5 ?
C43 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C43 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
O52 C52 N51 . . 122.7(7) ?
O52 C52 N53 . . 123.9(7) ?
N51 C52 N53 . . 113.4(6) ?
C55 C54 N53 . . 122.3(7) ?
C55 C54 H54 . . 118.9 ?
N53 C54 H54 . . 118.9 ?
C54 C55 C56 . . 121.4(8) ?
C54 C55 H55 . . 119.3 ?
C56 C55 H55 . . 119.3 ?
O56 C56 N51 . . 120.1(8) ?
O56 C56 C55 . . 127.3(9) ?
N51 C56 C55 . . 112.4(7) ?
N7 C70 C71 . . 113.4(7) ?
N7 C70 H70A . . 108.9 ?
C71 C70 H70A . . 108.9 ?
N7 C70 H70B . . 108.9 ?
C71 C70 H70B . . 108.9 ?
H70A C70 H70B . . 107.7 ?
C76 C71 C72 . . 119.2(9) ?
C76 C71 C70 . . 122.9(8) ?
C72 C71 C70 . . 117.9(8) ?
C71 C72 C73 . . 120.0(10) ?
C71 C72 H72 . . 120.0 ?
C73 C72 H72 . . 120.0 ?
C74 C73 C72 . . 118.7(11) ?
C74 C73 H73 . . 120.6 ?
C72 C73 H73 . . 120.6 ?
C75 C74 C73 . . 122.1(11) ?
C75 C74 H74 . . 118.9 ?
C73 C74 H74 . . 118.9 ?
C74 C75 C76 . . 119.8(11) ?
C74 C75 H75 . . 120.1 ?
C76 C75 H75 . . 120.1 ?
C71 C76 C75 . . 120.0(10) ?
C71 C76 H76 . . 120.0 ?
C75 C76 H76 . . 120.0 ?
C2 N3 C4 . . 103.5(5) ?
C2 N3 C30 . . 112.0(6) ?
C4 N3 C30 . . 114.3(6) ?
C70 N7 C6 . . 113.1(6) ?
C70 N7 C8 . . 115.0(6) ?
C6 N7 C8 . . 103.8(5) ?
C8 N11 C2 . . 113.8(5) ?
C8 N11 C5 . . 105.9(5) ?
C2 N11 C5 . . 105.8(5) ?
C52 N51 C56 . . 128.3(7) ?
C52 N51 H51 . . 111.(7) ?
C56 N51 H51 . . 120.(7) ?
C54 N53 C52 . . 121.9(6) ?
C54 N53 C1 . . 119.6(6) ?
C52 N53 C1 . . 118.3(6) ?
C1 O10 C9 . . 116.7(5) ?
C12 O12 Si41 . . 120.3(5) ?
O12 Si41 C43 . . 105.2(5) ?
O12 Si41 C41 . . 108.7(5) ?
C43 Si41 C41 . . 116.1(7) ?
O12 Si41 C42 . . 110.3(5) ?
C43 Si41 C42 . . 102.5(7) ?
C41 Si41 C42 . . 113.6(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O10 . 1.417(8) ?
C1 N53 . 1.460(8) ?
C1 C2 . 1.531(9) ?
C1 H1 . 0.98 ?
C2 N3 . 1.427(9) ?
C2 N11 . 1.493(8) ?
C2 H2 . 0.98 ?
C4 N3 . 1.475(10) ?
C4 C5 . 1.525(11) ?
C4 H4A . 0.97 ?
C4 H4B . 0.97 ?
C5 N11 . 1.500(9) ?
C5 C6 . 1.520(10) ?
C5 H5 . 0.98 ?
C6 N7 . 1.454(10) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C8 N11 . 1.451(9) ?
C8 N7 . 1.455(8) ?
C8 C9 . 1.525(10) ?
C8 H8 . 0.98 ?
C9 O10 . 1.437(8) ?
C9 C12 . 1.488(10) ?
C9 H9 . 0.98 ?
C12 O12 . 1.401(9) ?
C12 H12A . 0.97 ?
C12 H12B . 0.97 ?
C30 N3 . 1.483(10) ?
C30 C31 . 1.507(12) ?
C30 H30A . 0.97 ?
C30 H30B . 0.97 ?
C31 C36 . 1.371(12) ?
C31 C32 . 1.396(12) ?
C32 C33 . 1.388(15) ?
C32 H32 . 0.93 ?
C33 C34 . 1.356(16) ?
C33 H33 . 0.93 ?
C34 C35 . 1.367(16) ?
C34 H34 . 0.93 ?
C35 C36 . 1.392(14) ?
C35 H35 . 0.93 ?
C36 H36 . 0.93 ?
C41 Si41 . 1.886(11) ?
C41 H41A . 0.96 ?
C41 H41B . 0.96 ?
C41 H41C . 0.96 ?
C42 Si41 . 1.934(11) ?
C42 H42A . 0.96 ?
C42 H42B . 0.96 ?
C42 H42C . 0.96 ?
C43 C46 . 1.528(17) ?
C43 C44 . 1.579(16) ?
C43 C45 . 1.755(19) ?
C43 Si41 . 1.763(14) ?
C44 H44A . 0.96 ?
C44 H44B . 0.96 ?
C44 H44C . 0.96 ?
C45 H45A . 0.96 ?
C45 H45B . 0.96 ?
C45 H45C . 0.96 ?
C46 H46A . 0.96 ?
C46 H46B . 0.96 ?
C46 H46C . 0.96 ?
C52 O52 . 1.203(9) ?
C52 N51 . 1.382(9) ?
C52 N53 . 1.383(9) ?
C54 C55 . 1.331(11) ?
C54 N53 . 1.364(9) ?
C54 H54 . 0.93 ?
C55 C56 . 1.424(12) ?
C55 H55 . 0.93 ?
C56 O56 . 1.206(9) ?
C56 N51 . 1.398(10) ?
C70 N7 . 1.453(9) ?
C70 C71 . 1.497(11) ?
C70 H70A . 0.97 ?
C70 H70B . 0.97 ?
C71 C76 . 1.364(11) ?
C71 C72 . 1.375(13) ?
C72 C73 . 1.386(14) ?
C72 H72 . 0.93 ?
C73 C74 . 1.360(15) ?
C73 H73 . 0.93 ?
C74 C75 . 1.320(15) ?
C74 H74 . 0.93 ?
C75 C76 . 1.391(13) ?
C75 H75 . 0.93 ?
C76 H76 . 0.93 ?
N51 H51 . 0.87(3) ?
O12 Si41 . 1.686(7) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N51 H51 N11 1_655 0.87(3) 2.11(4) 2.968(8) 167.(10) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O10 C1 C2 N3 . . . . 175.3(6) ?
N53 C1 C2 N3 . . . . -66.4(7) ?
O10 C1 C2 N11 . . . . 56.0(8) ?
N53 C1 C2 N11 . . . . 174.3(5) ?
N3 C4 C5 N11 . . . . 17.7(8) ?
N3 C4 C5 C6 . . . . 132.5(7) ?
N11 C5 C6 N7 . . . . 22.6(8) ?
C4 C5 C6 N7 . . . . -91.8(8) ?
N11 C8 C9 O10 . . . . 58.7(7) ?
N7 C8 C9 O10 . . . . -61.0(7) ?
N11 C8 C9 C12 . . . . -66.2(7) ?
N7 C8 C9 C12 . . . . 174.1(6) ?
O10 C9 C12 O12 . . . . 54.3(8) ?
C8 C9 C12 O12 . . . . 179.4(6) ?
N3 C30 C31 C36 . . . . 107.0(9) ?
N3 C30 C31 C32 . . . . -72.7(10) ?
C36 C31 C32 C33 . . . . -0.1(14) ?
C30 C31 C32 C33 . . . . 179.6(9) ?
C31 C32 C33 C34 . . . . -0.8(18) ?
C32 C33 C34 C35 . . . . 0.9(19) ?
C33 C34 C35 C36 . . . . 0.1(18) ?
C32 C31 C36 C35 . . . . 1.0(14) ?
C30 C31 C36 C35 . . . . -178.7(8) ?
C34 C35 C36 C31 . . . . -1.0(16) ?
N53 C54 C55 C56 . . . . 0.8(14) ?
C54 C55 C56 O56 . . . . 178.8(10) ?
C54 C55 C56 N51 . . . . 2.8(14) ?
N7 C70 C71 C76 . . . . 108.1(9) ?
N7 C70 C71 C72 . . . . -70.4(11) ?
C76 C71 C72 C73 . . . . 4.5(15) ?
C70 C71 C72 C73 . . . . -176.9(9) ?
C71 C72 C73 C74 . . . . -1.5(17) ?
C72 C73 C74 C75 . . . . -2.2(17) ?
C73 C74 C75 C76 . . . . 2.7(17) ?
C72 C71 C76 C75 . . . . -4.0(14) ?
C70 C71 C76 C75 . . . . 177.4(8) ?
C74 C75 C76 C71 . . . . 0.4(15) ?
N11 C2 N3 C4 . . . . 35.2(7) ?
C1 C2 N3 C4 . . . . -86.7(7) ?
N11 C2 N3 C30 . . . . -88.5(7) ?
C1 C2 N3 C30 . . . . 149.7(6) ?
C5 C4 N3 C2 . . . . -32.7(7) ?
C5 C4 N3 C30 . . . . 89.4(8) ?
C31 C30 N3 C2 . . . . -73.1(8) ?
C31 C30 N3 C4 . . . . 169.6(6) ?
C71 C70 N7 C6 . . . . -86.9(9) ?
C71 C70 N7 C8 . . . . 154.2(7) ?
C5 C6 N7 C70 . . . . -163.8(6) ?
C5 C6 N7 C8 . . . . -38.5(7) ?
N11 C8 N7 C70 . . . . 164.7(6) ?
C9 C8 N7 C70 . . . . -71.8(8) ?
N11 C8 N7 C6 . . . . 40.7(7) ?
C9 C8 N7 C6 . . . . 164.2(6) ?
N7 C8 N11 C2 . . . . 90.1(6) ?
C9 C8 N11 C2 . . . . -34.5(7) ?
N7 C8 N11 C5 . . . . -25.6(7) ?
C9 C8 N11 C5 . . . . -150.3(6) ?
N3 C2 N11 C8 . . . . -140.1(6) ?
C1 C2 N11 C8 . . . . -19.6(8) ?
N3 C2 N11 C5 . . . . -24.3(7) ?
C1 C2 N11 C5 . . . . 96.2(7) ?
C6 C5 N11 C8 . . . . 1.7(8) ?
C4 C5 N11 C8 . . . . 124.5(6) ?
C6 C5 N11 C2 . . . . -119.4(6) ?
C4 C5 N11 C2 . . . . 3.4(7) ?
O52 C52 N51 C56 . . . . 178.7(8) ?
N53 C52 N51 C56 . . . . 0.5(12) ?
O56 C56 N51 C52 . . . . -179.9(9) ?
C55 C56 N51 C52 . . . . -3.5(13) ?
C55 C54 N53 C52 . . . . -4.2(12) ?
C55 C54 N53 C1 . . . . 171.6(8) ?
O52 C52 N53 C54 . . . . -174.7(8) ?
N51 C52 N53 C54 . . . . 3.5(10) ?
O52 C52 N53 C1 . . . . 9.4(11) ?
N51 C52 N53 C1 . . . . -172.4(6) ?
O10 C1 N53 C54 . . . . 56.5(8) ?
C2 C1 N53 C54 . . . . -65.5(8) ?
O10 C1 N53 C52 . . . . -127.6(6) ?
C2 C1 N53 C52 . . . . 110.4(7) ?
N53 C1 O10 C9 . . . . -153.1(5) ?
C2 C1 O10 C9 . . . . -32.7(8) ?
C12 C9 O10 C1 . . . . 102.6(7) ?
C8 C9 O10 C1 . . . . -22.2(8) ?
C9 C12 O12 Si41 . . . . -169.2(5) ?
C12 O12 Si41 C43 . . . . 175.3(8) ?
C12 O12 Si41 C41 . . . . -59.7(8) ?
C12 O12 Si41 C42 . . . . 65.5(8) ?
C46 C43 Si41 O12 . . . . -56.7(11) ?
C44 C43 Si41 O12 . . . . -179.5(10) ?
C45 C43 Si41 O12 . . . . 65.0(9) ?
C46 C43 Si41 C41 . . . . -176.9(10) ?
C44 C43 Si41 C41 . . . . 60.4(12) ?
C45 C43 Si41 C41 . . . . -55.2(10) ?
C46 C43 Si41 C42 . . . . 58.7(11) ?
C44 C43 Si41 C42 . . . . -64.0(11) ?
C45 C43 Si41 C42 . . . . -179.6(8) ?
