#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:36:33 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257135 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/88/4038835.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_4038835
loop_
_publ_author_name
'Zhang, Yan-Xue'
'Chen, Ling-Yan'
'Sun, Jian-Ting'
'Si, Chang-Mei'
'Wei, Bang-Guo'
_publ_section_title
;
 Gold-Catalyzed Addition-N-Boc Cleavage-Cyclization of
 N,O-Acetal with Ynamides for Construction of
 6-(tert-Butyldimethylsilyl)oxy-tetrahydropyrrolo[1,2-c][1,3]oxazin-1-ones.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12603
_journal_page_last               12613
_journal_paper_doi               10.1021/acs.joc.0c01776
_journal_volume                  85
_journal_year                    2020
_chemical_formula_sum            'C29 H36 N2 O5 Si'
_chemical_formula_weight         520.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                70.423(2)
_cell_angle_beta                 85.801(2)
_cell_angle_gamma                75.155(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2581(6)
_cell_length_b                   11.4654(8)
_cell_length_c                   14.5949(9)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    157.(2)
_cell_measurement_theta_max      26.3664
_cell_measurement_theta_min      2.4564
_cell_volume                     1563.19(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      157.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'd8 venture'
_diffrn_radiation_type           'mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42951
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0426
_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)+(0.0455P)²+0.6517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                5100
_reflns_number_total             6435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01776_si_001.cif
_cod_data_source_block           20190408zyx2_125
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4038835.cif.
;
_cod_database_code               4038835
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Si Si1 0.17708(5) 0.23201(6) 0.40853(4) 0.04448(15) Uani d . . . 1 . .
O O1 0.74777(11) 0.16770(10) 0.08689(8) 0.0349(3) Uani d . . . 1 . .
O O2 0.69077(12) -0.01487(10) 0.16314(9) 0.0400(3) Uani d . . . 1 . .
O O3 0.32759(11) 0.18007(11) 0.36723(8) 0.0371(3) Uani d . . . 1 . .
O O4 0.76890(11) 0.49986(11) -0.07726(9) 0.0443(3) Uani d . . . 1 . .
O O5 0.99236(11) 0.41767(11) -0.06246(9) 0.0433(3) Uani d . . . 1 . .
N N1 0.86405(12) 0.32155(12) 0.05148(9) 0.0295(3) Uani d . . . 1 . .
N N2 0.54721(13) 0.16973(12) 0.16909(9) 0.0299(3) Uani d . . . 1 . .
C C1 1.08311(17) 0.30460(17) -0.00009(15) 0.0453(5) Uani d . . . 1 . .
H H3 1.156411 0.327661 0.025246 0.054 Uiso calc U . R 1 . .
H H1 1.123706 0.245188 -0.036285 0.054 Uiso calc U . R 1 . .
C C2 0.99941(18) 0.2446(2) 0.08113(15) 0.0586(6) Uani d . . . 1 . .
H H4 1.007618 0.154233 0.087619 0.07 Uiso calc U . R 1 . .
H H36 1.025534 0.249004 0.143634 0.07 Uiso calc U . R 1 . .
C C3 0.74636(15) 0.28700(14) 0.09226(11) 0.0288(3) Uani d . . . 1 . .
C C4 0.64392(15) 0.35580(14) 0.12754(11) 0.0277(3) Uani d . . . 1 . .
C C5 0.51782(15) 0.30851(14) 0.15253(11) 0.0284(3) Uani d . . . 1 . .
H H28 0.450994 0.354884 0.097774 0.034 Uiso calc U . R 1 . .
C C6 0.45758(16) 0.10746(15) 0.24241(11) 0.0310(3) Uani d . . . 1 . .
H H11 0.51286 0.047969 0.301003 0.037 Uiso calc U . R 1 . .
C C7 0.37815(16) 0.03477(15) 0.20931(12) 0.0326(3) Uani d . . . 1 . .
C C8 0.3229(2) -0.05408(18) 0.28001(13) 0.0454(4) Uani d . . . 1 . .
H H5 0.34379 -0.073443 0.346643 0.055 Uiso calc U . R 1 . .
C C9 0.2378(2) -0.11464(19) 0.25469(15) 0.0507(5) Uani d . . . 1 . .
H H6 0.200314 -0.174246 0.30437 0.061 Uiso calc U . R 1 . .
C C10 0.20612(18) -0.09015(17) 0.15826(14) 0.0428(4) Uani d . . . 1 . .
C C11 0.1109(2) -0.1549(2) 0.13152(18) 0.0643(6) Uani d . . . 1 . .
H H8 0.138995 -0.247138 0.165315 0.096 Uiso calc U . R 1 . .
H H7 0.112704 -0.138172 0.061099 0.096 Uiso calc U . R 1 . .
H H2 0.019182 -0.121321 0.150769 0.096 Uiso calc U . R 1 . .
C C12 0.66038(16) 0.09968(15) 0.14354(11) 0.0313(3) Uani d . . . 1 . .
C C13 0.26501(16) -0.00467(15) 0.08731(13) 0.0362(4) Uani d . . . 1 . .
H H9 0.247288 0.011563 0.020614 0.043 Uiso calc U . R 1 . .
C C14 0.34956(16) 0.05750(15) 0.11250(12) 0.0328(3) Uani d . . . 1 . .
H H10 0.388164 0.116196 0.062853 0.039 Uiso calc U . R 1 . .
C C15 0.36607(16) 0.22152(15) 0.26871(11) 0.0311(3) Uani d . . . 1 . .
H H35 0.283849 0.25852 0.225766 0.037 Uiso calc U . R 1 . .
C C16 0.1264(3) 0.4087(2) 0.36442(19) 0.0793(8) Uani d . . . 1 . .
H H14 0.191728 0.441912 0.387684 0.119 Uiso calc U . R 1 . .
H H13 0.036776 0.437919 0.389054 0.119 Uiso calc U . R 1 . .
H H12 0.123706 0.439939 0.293148 0.119 Uiso calc U . R 1 . .
C C17 0.19939(19) 0.1613(2) 0.54403(13) 0.0482(5) Uani d . . . 1 . .
C C18 0.3062(3) 0.2099(2) 0.57843(16) 0.0639(6) Uani d . . . 1 . .
H H16 0.277617 0.303142 0.560481 0.096 Uiso calc U . R 1 . .
H H17 0.392308 0.185589 0.547594 0.096 Uiso calc U . R 1 . .
H H15 0.317016 0.17206 0.649246 0.096 Uiso calc U . R 1 . .
C C19 0.0642(3) 0.1957(4) 0.59337(18) 0.1008(11) Uani d . . . 1 . .
H H18 0.075395 0.154938 0.663976 0.151 Uiso calc U . R 1 . .
H H19 -0.003512 0.165368 0.569821 0.151 Uiso calc U . R 1 . .
H H20 0.034613 0.288548 0.577801 0.151 Uiso calc U . R 1 . .
C C20 0.2472(2) 0.0156(2) 0.57310(16) 0.0612(6) Uani d . . . 1 . .
H H21 0.336772 -0.007785 0.546247 0.092 Uiso calc U . R 1 . .
H H23 0.183582 -0.017045 0.547482 0.092 Uiso calc U . R 1 . .
H H22 0.251955 -0.021713 0.644166 0.092 Uiso calc U . R 1 . .
C C21 0.0506(2) 0.1705(3) 0.36488(19) 0.0807(8) Uani d . . . 1 . .
H H25 0.046627 0.202545 0.29363 0.121 Uiso calc U . R 1 . .
H H24 -0.038308 0.199769 0.39046 0.121 Uiso calc U . R 1 . .
H H26 0.076892 0.076934 0.3876 0.121 Uiso calc U . R 1 . .
C C22 0.45057(16) 0.31783(16) 0.24744(11) 0.0326(3) Uani d . . . 1 . .
H H34 0.518176 0.294326 0.299735 0.039 Uiso calc U . R 1 . .
H H27 0.393686 0.404814 0.238947 0.039 Uiso calc U . R 1 . .
C C23 0.64407(15) 0.47846(14) 0.14069(11) 0.0295(3) Uani d . . . 1 . .
C C24 0.75029(17) 0.49115(17) 0.18762(13) 0.0382(4) Uani d . . . 1 . .
H H29 0.826962 0.421335 0.208951 0.046 Uiso calc U . R 1 . .
C C25 0.7452(2) 0.60478(19) 0.20351(15) 0.0490(5) Uani d . . . 1 . .
H H30 0.817951 0.612095 0.236168 0.059 Uiso calc U . R 1 . .
C C26 0.6349(2) 0.70754(19) 0.17214(16) 0.0530(5) Uani d . . . 1 . .
H H31 0.631757 0.78555 0.18276 0.064 Uiso calc U . R 1 . .
C C27 0.5295(2) 0.69591(17) 0.12537(15) 0.0482(5) Uani d . . . 1 . .
H H33 0.453779 0.766576 0.103317 0.058 Uiso calc U . R 1 . .
C C28 0.53255(17) 0.58217(15) 0.11007(12) 0.0366(4) Uani d . . . 1 . .
H H32 0.45852 0.574932 0.078667 0.044 Uiso calc U . R 1 . .
C C29 0.86420(15) 0.42023(15) -0.03305(12) 0.0325(3) 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
O3 Si1 C16 . . 110.49(10) ?
O3 Si1 C21 . . 109.43(10) ?
C16 Si1 C21 . . 108.89(14) ?
O3 Si1 C17 . . 103.60(7) ?
C16 Si1 C17 . . 113.35(11) ?
C21 Si1 C17 . . 110.95(11) ?
C12 O1 C3 . . 119.48(11) ?
C15 O3 Si1 . . 124.67(10) ?
C29 O5 C1 . . 109.89(12) ?
C29 N1 C3 . . 122.87(13) ?
C29 N1 C2 . . 111.47(13) ?
C3 N1 C2 . . 124.59(14) ?
C12 N2 C6 . . 120.36(13) ?
C12 N2 C5 . . 125.46(13) ?
C6 N2 C5 . . 111.94(11) ?
O5 C1 C2 . . 105.93(13) ?
O5 C1 H3 . . 110.6 ?
C2 C1 H3 . . 110.6 ?
O5 C1 H1 . . 110.6 ?
C2 C1 H1 . . 110.6 ?
H3 C1 H1 . . 108.7 ?
N1 C2 C1 . . 102.83(14) ?
N1 C2 H4 . . 111.2 ?
C1 C2 H4 . . 111.2 ?
N1 C2 H36 . . 111.2 ?
C1 C2 H36 . . 111.2 ?
H4 C2 H36 . . 109.1 ?
C4 C3 O1 . . 123.27(14) ?
C4 C3 N1 . . 127.31(14) ?
O1 C3 N1 . . 109.36(12) ?
C3 C4 C23 . . 124.26(14) ?
C3 C4 C5 . . 117.81(14) ?
C23 C4 C5 . . 117.89(13) ?
N2 C5 C4 . . 110.90(12) ?
N2 C5 C22 . . 101.89(12) ?
C4 C5 C22 . . 116.20(13) ?
N2 C5 H28 . . 109.2 ?
C4 C5 H28 . . 109.2 ?
C22 C5 H28 . . 109.2 ?
N2 C6 C7 . . 115.52(13) ?
N2 C6 C15 . . 102.17(12) ?
C7 C6 C15 . . 112.51(13) ?
N2 C6 H11 . . 108.8 ?
C7 C6 H11 . . 108.8 ?
C15 C6 H11 . . 108.8 ?
C14 C7 C8 . . 118.16(16) ?
C14 C7 C6 . . 123.72(14) ?
C8 C7 C6 . . 117.98(15) ?
C9 C8 C7 . . 120.86(17) ?
C9 C8 H5 . . 119.6 ?
C7 C8 H5 . . 119.6 ?
C8 C9 C10 . . 121.31(17) ?
C8 C9 H6 . . 119.3 ?
C10 C9 H6 . . 119.3 ?
C9 C10 C13 . . 117.90(17) ?
C9 C10 C11 . . 120.87(18) ?
C13 C10 C11 . . 121.23(18) ?
C10 C11 H8 . . 109.5 ?
C10 C11 H7 . . 109.5 ?
H8 C11 H7 . . 109.5 ?
C10 C11 H2 . . 109.5 ?
H8 C11 H2 . . 109.5 ?
H7 C11 H2 . . 109.5 ?
O2 C12 N2 . . 126.40(15) ?
O2 C12 O1 . . 117.95(14) ?
N2 C12 O1 . . 115.62(13) ?
C10 C13 C14 . . 120.96(16) ?
C10 C13 H9 . . 119.5 ?
C14 C13 H9 . . 119.5 ?
C7 C14 C13 . . 120.75(15) ?
C7 C14 H10 . . 119.6 ?
C13 C14 H10 . . 119.6 ?
O3 C15 C22 . . 113.35(13) ?
O3 C15 C6 . . 109.80(12) ?
C22 C15 C6 . . 104.54(12) ?
O3 C15 H35 . . 109.7 ?
C22 C15 H35 . . 109.7 ?
C6 C15 H35 . . 109.7 ?
Si1 C16 H14 . . 109.5 ?
Si1 C16 H13 . . 109.5 ?
H14 C16 H13 . . 109.5 ?
Si1 C16 H12 . . 109.5 ?
H14 C16 H12 . . 109.5 ?
H13 C16 H12 . . 109.5 ?
C18 C17 C20 . . 108.10(17) ?
C18 C17 C19 . . 110.4(2) ?
C20 C17 C19 . . 108.7(2) ?
C18 C17 Si1 . . 110.34(14) ?
C20 C17 Si1 . . 109.53(14) ?
C19 C17 Si1 . . 109.79(15) ?
C17 C18 H16 . . 109.5 ?
C17 C18 H17 . . 109.5 ?
H16 C18 H17 . . 109.5 ?
C17 C18 H15 . . 109.5 ?
H16 C18 H15 . . 109.5 ?
H17 C18 H15 . . 109.5 ?
C17 C19 H18 . . 109.5 ?
C17 C19 H19 . . 109.5 ?
H18 C19 H19 . . 109.5 ?
C17 C19 H20 . . 109.5 ?
H18 C19 H20 . . 109.5 ?
H19 C19 H20 . . 109.5 ?
C17 C20 H21 . . 109.5 ?
C17 C20 H23 . . 109.5 ?
H21 C20 H23 . . 109.5 ?
C17 C20 H22 . . 109.5 ?
H21 C20 H22 . . 109.5 ?
H23 C20 H22 . . 109.5 ?
Si1 C21 H25 . . 109.5 ?
Si1 C21 H24 . . 109.5 ?
H25 C21 H24 . . 109.5 ?
Si1 C21 H26 . . 109.5 ?
H25 C21 H26 . . 109.5 ?
H24 C21 H26 . . 109.5 ?
C15 C22 C5 . . 101.92(12) ?
C15 C22 H34 . . 111.4 ?
C5 C22 H34 . . 111.4 ?
C15 C22 H27 . . 111.4 ?
C5 C22 H27 . . 111.4 ?
H34 C22 H27 . . 109.2 ?
C24 C23 C28 . . 118.73(15) ?
C24 C23 C4 . . 121.53(14) ?
C28 C23 C4 . . 119.66(14) ?
C25 C24 C23 . . 120.54(17) ?
C25 C24 H29 . . 119.7 ?
C23 C24 H29 . . 119.7 ?
C26 C25 C24 . . 120.40(18) ?
C26 C25 H30 . . 119.8 ?
C24 C25 H30 . . 119.8 ?
C27 C26 C25 . . 119.43(17) ?
C27 C26 H31 . . 120.3 ?
C25 C26 H31 . . 120.3 ?
C26 C27 C28 . . 120.76(18) ?
C26 C27 H33 . . 119.6 ?
C28 C27 H33 . . 119.6 ?
C27 C28 C23 . . 120.14(17) ?
C27 C28 H32 . . 119.9 ?
C23 C28 H32 . . 119.9 ?
O4 C29 O5 . . 122.71(15) ?
O4 C29 N1 . . 127.96(15) ?
O5 C29 N1 . . 109.33(13) ?
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
Si1 O3 . 1.6537(12) ?
Si1 C16 . 1.851(3) ?
Si1 C21 . 1.865(3) ?
Si1 C17 . 1.8753(19) ?
O1 C12 . 1.3831(19) ?
O1 C3 . 1.3924(18) ?
O2 C12 . 1.2065(19) ?
O3 C15 . 1.4158(17) ?
O4 C29 . 1.2024(19) ?
O5 C29 . 1.3488(19) ?
O5 C1 . 1.446(2) ?
N1 C29 . 1.367(2) ?
N1 C3 . 1.3966(19) ?
N1 C2 . 1.448(2) ?
N2 C12 . 1.3384(19) ?
N2 C6 . 1.4766(19) ?
N2 C5 . 1.4793(19) ?
C1 C2 . 1.491(3) ?
C1 H3 . 0.99 ?
C1 H1 . 0.99 ?
C2 H4 . 0.99 ?
C2 H36 . 0.99 ?
C3 C4 . 1.327(2) ?
C4 C23 . 1.482(2) ?
C4 C5 . 1.503(2) ?
C5 C22 . 1.526(2) ?
C5 H28 . 1.0 ?
C6 C7 . 1.506(2) ?
C6 C15 . 1.547(2) ?
C6 H11 . 1.0 ?
C7 C14 . 1.387(2) ?
C7 C8 . 1.389(2) ?
C8 C9 . 1.382(3) ?
C8 H5 . 0.95 ?
C9 C10 . 1.386(3) ?
C9 H6 . 0.95 ?
C10 C13 . 1.389(2) ?
C10 C11 . 1.509(3) ?
C11 H8 . 0.98 ?
C11 H7 . 0.98 ?
C11 H2 . 0.98 ?
C13 C14 . 1.391(2) ?
C13 H9 . 0.95 ?
C14 H10 . 0.95 ?
C15 C22 . 1.513(2) ?
C15 H35 . 1.0 ?
C16 H14 . 0.98 ?
C16 H13 . 0.98 ?
C16 H12 . 0.98 ?
C17 C18 . 1.531(3) ?
C17 C20 . 1.533(3) ?
C17 C19 . 1.536(3) ?
C18 H16 . 0.98 ?
C18 H17 . 0.98 ?
C18 H15 . 0.98 ?
C19 H18 . 0.98 ?
C19 H19 . 0.98 ?
C19 H20 . 0.98 ?
C20 H21 . 0.98 ?
C20 H23 . 0.98 ?
C20 H22 . 0.98 ?
C21 H25 . 0.98 ?
C21 H24 . 0.98 ?
C21 H26 . 0.98 ?
C22 H34 . 0.99 ?
C22 H27 . 0.99 ?
C23 C24 . 1.391(2) ?
C23 C28 . 1.394(2) ?
C24 C25 . 1.385(2) ?
C24 H29 . 0.95 ?
C25 C26 . 1.382(3) ?
C25 H30 . 0.95 ?
C26 C27 . 1.377(3) ?
C26 H31 . 0.95 ?
C27 C28 . 1.387(2) ?
C27 H33 . 0.95 ?
C28 H32 . 0.95 ?
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
C16 Si1 O3 C15 . . . . -49.75(17) ?
C21 Si1 O3 C15 . . . . 70.14(16) ?
C17 Si1 O3 C15 . . . . -171.47(13) ?
C29 O5 C1 C2 . . . . -7.7(2) ?
C29 N1 C2 C1 . . . . -3.3(2) ?
C3 N1 C2 C1 . . . . 165.11(16) ?
O5 C1 C2 N1 . . . . 6.4(2) ?
C12 O1 C3 C4 . . . . -18.9(2) ?
C12 O1 C3 N1 . . . . 163.73(13) ?
C29 N1 C3 C4 . . . . -65.0(2) ?
C2 N1 C3 C4 . . . . 127.8(2) ?
C29 N1 C3 O1 . . . . 112.23(16) ?
C2 N1 C3 O1 . . . . -54.9(2) ?
O1 C3 C4 C23 . . . . 175.32(13) ?
N1 C3 C4 C23 . . . . -7.8(3) ?
O1 C3 C4 C5 . . . . -6.9(2) ?
N1 C3 C4 C5 . . . . 169.99(14) ?
C12 N2 C5 C4 . . . . -15.1(2) ?
C6 N2 C5 C4 . . . . 147.84(13) ?
C12 N2 C5 C22 . . . . -139.36(15) ?
C6 N2 C5 C22 . . . . 23.55(16) ?
C3 C4 C5 N2 . . . . 22.07(19) ?
C23 C4 C5 N2 . . . . -160.00(13) ?
C3 C4 C5 C22 . . . . 137.77(15) ?
C23 C4 C5 C22 . . . . -44.30(19) ?
C12 N2 C6 C7 . . . . -72.28(19) ?
C5 N2 C6 C7 . . . . 123.83(14) ?
C12 N2 C6 C15 . . . . 165.25(14) ?
C5 N2 C6 C15 . . . . 1.36(16) ?
N2 C6 C7 C14 . . . . -22.3(2) ?
C15 C6 C7 C14 . . . . 94.44(17) ?
N2 C6 C7 C8 . . . . 162.13(15) ?
C15 C6 C7 C8 . . . . -81.09(18) ?
C14 C7 C8 C9 . . . . -2.3(3) ?
C6 C7 C8 C9 . . . . 173.47(17) ?
C7 C8 C9 C10 . . . . 0.8(3) ?
C8 C9 C10 C13 . . . . 1.4(3) ?
C8 C9 C10 C11 . . . . -178.77(19) ?
C6 N2 C12 O2 . . . . 12.1(3) ?
C5 N2 C12 O2 . . . . 173.71(15) ?
C6 N2 C12 O1 . . . . -169.77(13) ?
C5 N2 C12 O1 . . . . -8.2(2) ?
C3 O1 C12 O2 . . . . -155.87(15) ?
C3 O1 C12 N2 . . . . 25.9(2) ?
C9 C10 C13 C14 . . . . -2.1(2) ?
C11 C10 C13 C14 . . . . 178.10(17) ?
C8 C7 C14 C13 . . . . 1.6(2) ?
C6 C7 C14 C13 . . . . -173.88(14) ?
C10 C13 C14 C7 . . . . 0.6(2) ?
Si1 O3 C15 C22 . . . . 101.42(15) ?
Si1 O3 C15 C6 . . . . -142.08(12) ?
N2 C6 C15 O3 . . . . -148.18(12) ?
C7 C6 C15 O3 . . . . 87.33(15) ?
N2 C6 C15 C22 . . . . -26.26(15) ?
C7 C6 C15 C22 . . . . -150.76(13) ?
O3 Si1 C17 C18 . . . . 61.15(16) ?
C16 Si1 C17 C18 . . . . -58.63(18) ?
C21 Si1 C17 C18 . . . . 178.48(16) ?
O3 Si1 C17 C20 . . . . -57.73(15) ?
C16 Si1 C17 C20 . . . . -177.51(15) ?
C21 Si1 C17 C20 . . . . 59.60(17) ?
O3 Si1 C17 C19 . . . . -176.99(19) ?
C16 Si1 C17 C19 . . . . 63.2(2) ?
C21 Si1 C17 C19 . . . . -59.7(2) ?
O3 C15 C22 C5 . . . . 160.41(12) ?
C6 C15 C22 C5 . . . . 40.86(15) ?
N2 C5 C22 C15 . . . . -38.77(14) ?
C4 C5 C22 C15 . . . . -159.43(13) ?
C3 C4 C23 C24 . . . . -49.5(2) ?
C5 C4 C23 C24 . . . . 132.76(16) ?
C3 C4 C23 C28 . . . . 133.93(17) ?
C5 C4 C23 C28 . . . . -43.9(2) ?
C28 C23 C24 C25 . . . . 0.0(2) ?
C4 C23 C24 C25 . . . . -176.68(15) ?
C23 C24 C25 C26 . . . . -0.6(3) ?
C24 C25 C26 C27 . . . . 0.4(3) ?
C25 C26 C27 C28 . . . . 0.4(3) ?
C26 C27 C28 C23 . . . . -1.1(3) ?
C24 C23 C28 C27 . . . . 0.8(2) ?
C4 C23 C28 C27 . . . . 177.54(15) ?
C1 O5 C29 O4 . . . . -174.52(17) ?
C1 O5 C29 N1 . . . . 5.79(19) ?
C3 N1 C29 O4 . . . . 10.3(3) ?
C2 N1 C29 O4 . . . . 178.94(19) ?
C3 N1 C29 O5 . . . . -170.05(14) ?
C2 N1 C29 O5 . . . . -1.4(2) ?
