#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/57/7105723.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_7105723
loop_
_publ_author_name
'Patrick Gross'
'Filipp Furche'
'Martin Nieger'
'Stefan Brase'
_publ_section_title
;
 Asymmetric Total Synthesis of (+)-Fumimycin via 1,2-Addition to Ketimines
;
_journal_name_full               Chem.Commun.
_journal_page_first              9215
_journal_paper_doi               10.1039/c0cc03399e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C29 H34 N O6 P Si'
_chemical_formula_sum            'C29 H34 N O6 P Si'
_chemical_formula_weight         551.63
_chemical_name_common
;
(Z)-ethyl 2-(6-(tert.butyldimethylsiloxyl)benzo(d)(1,3)dioxol-
5-yl)-2-(diphenylphosphorylimino)acetate
;
_chemical_name_systematic
;
(Z)-ethyl 2-(6-(tert.butyldimethylsiloxyl)benzo[d][1,3]dioxol-5-yl)-
2-(diphenylphosphorylimino)acetate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.199(1)
_cell_length_b                   16.574(2)
_cell_length_c                   17.054(2)
_cell_measurement_reflns_used    17355
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.5
_cell_volume                     2882.8(6)
_computing_cell_refinement       EVALCCD
_computing_data_collection       Collect
_computing_data_reduction        EVALCCD
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41766
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0359P)²+0.8345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                6192
_reflns_number_total             6611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03399E.TXT
_cod_data_source_block           sb158_hy_compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7105723
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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 0.56147(10) 0.46662(6) 0.48884(6) 0.0192(2) Uani 1 1 d . . .
C2 C 0.69116(16) 0.44399(10) 0.46353(10) 0.0212(3) Uani 1 1 d . . .
H2A H 0.7508 0.4399 0.5092 0.025 Uiso 1 1 calc R . .
H2B H 0.6887 0.3910 0.4367 0.025 Uiso 1 1 calc R . .
O3 O 0.73602(11) 0.50529(7) 0.41081(7) 0.0241(3) Uani 1 1 d . . .
C3A C 0.62674(14) 0.54941(9) 0.39144(9) 0.0167(3) Uani 1 1 d . . .
C4 C 0.61524(14) 0.61109(8) 0.33994(9) 0.0164(3) Uani 1 1 d . . .
H4 H 0.6886 0.6292 0.3104 0.020 Uiso 1 1 calc R . .
C5 C 0.49053(14) 0.64809(8) 0.33120(8) 0.0129(3) Uani 1 1 d . . .
C6 C 0.38355(13) 0.61946(8) 0.37459(8) 0.0132(3) Uani 1 1 d . . .
C7 C 0.39997(15) 0.55766(8) 0.43071(8) 0.0148(3) Uani 1 1 d . . .
H7 H 0.3291 0.5399 0.4624 0.018 Uiso 1 1 calc R . .
C7A C 0.52203(15) 0.52450(8) 0.43748(8) 0.0153(3) Uani 1 1 d . . .
C8 C 0.48375(14) 0.71875(8) 0.27955(8) 0.0128(3) Uani 1 1 d . . .
N9 N 0.58966(12) 0.74810(7) 0.25122(7) 0.0145(2) Uani 1 1 d . . .
P1 P 0.60292(4) 0.83044(2) 0.19476(2) 0.01280(8) Uani 1 1 d . . .
O10 O 0.48410(10) 0.86739(6) 0.16029(6) 0.0173(2) Uani 1 1 d . . .
C11 C 0.68825(14) 0.89983(9) 0.25824(8) 0.0143(3) Uani 1 1 d . . .
C12 C 0.63143(16) 0.97499(9) 0.27019(9) 0.0201(3) Uani 1 1 d . . .
H12 H 0.5503 0.9878 0.2458 0.024 Uiso 1 1 calc R . .
C13 C 0.69294(19) 1.03149(10) 0.31775(10) 0.0259(4) Uani 1 1 d . . .
H13 H 0.6537 1.0828 0.3260 0.031 Uiso 1 1 calc R . .
C14 C 0.81131(18) 1.01310(10) 0.35311(10) 0.0243(3) Uani 1 1 d . . .
H14 H 0.8534 1.0518 0.3856 0.029 Uiso 1 1 calc R . .
C15 C 0.86842(16) 0.93828(10) 0.34118(9) 0.0216(3) Uani 1 1 d . . .
H15 H 0.9497 0.9257 0.3655 0.026 Uiso 1 1 calc R . .
C16 C 0.80737(15) 0.88178(9) 0.29392(9) 0.0190(3) Uani 1 1 d . . .
H16 H 0.8469 0.8305 0.2858 0.023 Uiso 1 1 calc R . .
C17 C 0.71712(14) 0.79833(9) 0.12059(9) 0.0151(3) Uani 1 1 d . . .
C18 C 0.81925(17) 0.74475(11) 0.13512(9) 0.0254(4) Uani 1 1 d . . .
H18 H 0.8289 0.7215 0.1857 0.030 Uiso 1 1 calc R . .
C19 C 0.90645(19) 0.72527(12) 0.07645(10) 0.0331(4) Uani 1 1 d . . .
H19 H 0.9776 0.6899 0.0871 0.040 Uiso 1 1 calc R . .
C20 C 0.89078(18) 0.75711(11) 0.00188(10) 0.0297(4) Uani 1 1 d . . .
H20 H 0.9501 0.7429 -0.0388 0.036 Uiso 1 1 calc R . .
C21 C 0.78837(18) 0.80969(10) -0.01310(10) 0.0260(4) Uani 1 1 d . . .
H21 H 0.7771 0.8312 -0.0643 0.031 Uiso 1 1 calc R . .
C22 C 0.70232(15) 0.83109(9) 0.04600(9) 0.0186(3) Uani 1 1 d . . .
H22 H 0.6333 0.8681 0.0357 0.022 Uiso 1 1 calc R . .
O23 O 0.28514(10) 0.73171(7) 0.20538(6) 0.0202(2) Uani 1 1 d . . .
C23 C 0.35231(14) 0.75617(9) 0.25750(8) 0.0152(3) Uani 1 1 d . . .
O24 O 0.33102(10) 0.82235(6) 0.30004(6) 0.0185(2) Uani 1 1 d . . .
C25 C 0.22765(17) 0.87527(10) 0.27166(10) 0.0262(4) Uani 1 1 d . . .
H25A H 0.1410 0.8492 0.2780 0.031 Uiso 1 1 calc R . .
H25B H 0.2410 0.8876 0.2154 0.031 Uiso 1 1 calc R . .
C26 C 0.2343(2) 0.95113(11) 0.31946(15) 0.0412(5) Uani 1 1 d . . .
H26A H 0.1658 0.9885 0.3020 0.062 Uiso 1 1 calc R . .
H26B H 0.3205 0.9763 0.3126 0.062 Uiso 1 1 calc R . .
H26C H 0.2209 0.9381 0.3749 0.062 Uiso 1 1 calc R . .
O6 O 0.26473(10) 0.65343(6) 0.36337(6) 0.0165(2) Uani 1 1 d . . .
Si6 Si 0.10923(4) 0.62485(2) 0.38116(2) 0.01421(8) Uani 1 1 d . . .
C61 C 0.01729(16) 0.65572(11) 0.29203(9) 0.0240(3) Uani 1 1 d . . .
H61A H 0.0260 0.7141 0.2845 0.036 Uiso 1 1 calc R . .
H61B H -0.0755 0.6419 0.2983 0.036 Uiso 1 1 calc R . .
H61C H 0.0529 0.6275 0.2463 0.036 Uiso 1 1 calc R . .
C62 C 0.09173(16) 0.51413(9) 0.39464(10) 0.0248(3) Uani 1 1 d . . .
H62A H 0.1401 0.4973 0.4415 0.037 Uiso 1 1 calc R . .
H62B H 0.1270 0.4861 0.3486 0.037 Uiso 1 1 calc R . .
H62C H -0.0012 0.5005 0.4009 0.037 Uiso 1 1 calc R . .
C63 C 0.05577(14) 0.68391(9) 0.46925(9) 0.0167(3) Uani 1 1 d . . .
C64 C 0.14679(16) 0.66685(11) 0.53874(9) 0.0235(3) Uani 1 1 d . . .
H64A H 0.1443 0.6092 0.5513 0.035 Uiso 1 1 calc R . .
H64B H 0.1177 0.6981 0.5844 0.035 Uiso 1 1 calc R . .
H64C H 0.2366 0.6824 0.5250 0.035 Uiso 1 1 calc R . .
C65 C -0.08458(15) 0.66057(11) 0.49232(10) 0.0269(4) Uani 1 1 d . . .
H65A H -0.0880 0.6028 0.5043 0.040 Uiso 1 1 calc R . .
H65B H -0.1442 0.6725 0.4487 0.040 Uiso 1 1 calc R . .
H65C H -0.1112 0.6915 0.5386 0.040 Uiso 1 1 calc R . .
C66 C 0.06069(17) 0.77422(9) 0.45005(10) 0.0236(3) Uani 1 1 d . . .
H66A H 0.0023 0.7856 0.4058 0.035 Uiso 1 1 calc R . .
H66B H 0.1506 0.7894 0.4362 0.035 Uiso 1 1 calc R . .
H66C H 0.0323 0.8053 0.4959 0.035 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'
P P 0.1023 0.0942 '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
C7A O1 C2 105.20(12) . . ?
O3 C2 O1 107.26(12) . . ?
O3 C2 H2A 110.3 . . ?
O1 C2 H2A 110.3 . . ?
O3 C2 H2B 110.3 . . ?
O1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
C3A O3 C2 105.64(11) . . ?
C4 C3A O3 128.97(14) . . ?
C4 C3A C7A 121.68(13) . . ?
O3 C3A C7A 109.26(13) . . ?
C3A C4 C5 118.18(13) . . ?
C3A C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 119.72(13) . . ?
C6 C5 C8 123.42(13) . . ?
C4 C5 C8 116.75(13) . . ?
O6 C6 C5 118.88(12) . . ?
O6 C6 C7 120.34(13) . . ?
C5 C6 C7 120.76(13) . . ?
C7A C7 C6 117.22(13) . . ?
C7A C7 H7 121.4 . . ?
C6 C7 H7 121.4 . . ?
O1 C7A C7 127.45(13) . . ?
O1 C7A C3A 110.28(13) . . ?
C7 C7A C3A 122.25(13) . . ?
N9 C8 C5 119.37(13) . . ?
N9 C8 C23 119.65(12) . . ?
C5 C8 C23 120.96(12) . . ?
C8 N9 P1 126.50(11) . . ?
O10 P1 N9 119.95(6) . . ?
O10 P1 C17 111.91(7) . . ?
N9 P1 C17 102.43(7) . . ?
O10 P1 C11 111.71(7) . . ?
N9 P1 C11 102.32(6) . . ?
C17 P1 C11 107.35(7) . . ?
C12 C11 C16 119.55(14) . . ?
C12 C11 P1 117.30(11) . . ?
C16 C11 P1 123.15(11) . . ?
C13 C12 C11 120.13(15) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.02(15) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.01(15) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.15(15) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 120.14(14) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C18 C17 C22 119.56(14) . . ?
C18 C17 P1 123.24(12) . . ?
C22 C17 P1 117.19(11) . . ?
C19 C18 C17 120.25(15) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.19(16) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.74(15) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.40(15) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 119.83(14) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
O23 C23 O24 126.26(14) . . ?
O23 C23 C8 123.40(13) . . ?
O24 C23 C8 110.12(12) . . ?
C23 O24 C25 115.68(12) . . ?
O24 C25 C26 106.98(15) . . ?
O24 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O24 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
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 . . ?
C6 O6 Si6 134.68(9) . . ?
O6 Si6 C61 104.52(7) . . ?
O6 Si6 C62 113.01(6) . . ?
C61 Si6 C62 108.95(8) . . ?
O6 Si6 C63 105.77(6) . . ?
C61 Si6 C63 111.41(7) . . ?
C62 Si6 C63 112.88(7) . . ?
Si6 C61 H61A 109.5 . . ?
Si6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si6 C62 H62A 109.5 . . ?
Si6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C66 109.00(13) . . ?
C64 C63 C65 108.69(13) . . ?
C66 C63 C65 109.36(13) . . ?
C64 C63 Si6 110.33(10) . . ?
C66 C63 Si6 109.22(11) . . ?
C65 C63 Si6 110.21(11) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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 C7A 1.3598(17) . ?
O1 C2 1.4410(19) . ?
C2 O3 1.4318(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C3A 1.3733(17) . ?
C3A C4 1.353(2) . ?
C3A C7A 1.388(2) . ?
C4 C5 1.420(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.4012(19) . ?
C5 C8 1.4670(19) . ?
C6 O6 1.3499(17) . ?
C6 C7 1.4116(19) . ?
C7 C7A 1.366(2) . ?
C7 H7 0.9500 . ?
C8 N9 1.2794(19) . ?
C8 C23 1.524(2) . ?
N9 P1 1.6757(12) . ?
P1 O10 1.4796(11) . ?
P1 C17 1.7999(15) . ?
P1 C11 1.8034(15) . ?
C11 C12 1.389(2) . ?
C11 C16 1.391(2) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.391(2) . ?
C17 C22 1.391(2) . ?
C18 C19 1.377(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
O23 C23 1.1931(18) . ?
C23 O24 1.3328(18) . ?
O24 C25 1.4543(18) . ?
C25 C26 1.500(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O6 Si6 1.6828(11) . ?
Si6 C61 1.8578(16) . ?
Si6 C62 1.8580(16) . ?
Si6 C63 1.8741(15) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.532(2) . ?
C63 C66 1.533(2) . ?
C63 C65 1.534(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2B O10 0.99 2.45 3.0440(19) 118.2 3_645
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
C7A O1 C2 O3 15.43(15) . . . . ?
O1 C2 O3 C3A -14.21(16) . . . . ?
C2 O3 C3A C4 -175.76(15) . . . . ?
C2 O3 C3A C7A 7.68(16) . . . . ?
O3 C3A C4 C5 -178.99(14) . . . . ?
C7A C3A C4 C5 -2.8(2) . . . . ?
C3A C4 C5 C6 -0.9(2) . . . . ?
C3A C4 C5 C8 175.37(13) . . . . ?
C4 C5 C6 O6 -177.58(12) . . . . ?
C8 C5 C6 O6 6.4(2) . . . . ?
C4 C5 C6 C7 4.1(2) . . . . ?
C8 C5 C6 C7 -171.92(13) . . . . ?
O6 C6 C7 C7A 178.26(12) . . . . ?
C5 C6 C7 C7A -3.5(2) . . . . ?
C2 O1 C7A C7 170.99(14) . . . . ?
C2 O1 C7A C3A -10.89(15) . . . . ?
C6 C7 C7A O1 177.65(13) . . . . ?
C6 C7 C7A C3A -0.3(2) . . . . ?
C4 C3A C7A O1 -174.72(13) . . . . ?
O3 C3A C7A O1 2.13(17) . . . . ?
C4 C3A C7A C7 3.5(2) . . . . ?
O3 C3A C7A C7 -179.63(13) . . . . ?
C6 C5 C8 N9 169.64(13) . . . . ?
C4 C5 C8 N9 -6.52(19) . . . . ?
C6 C5 C8 C23 -12.0(2) . . . . ?
C4 C5 C8 C23 171.83(12) . . . . ?
C5 C8 N9 P1 -177.08(10) . . . . ?
C23 C8 N9 P1 4.55(19) . . . . ?
C8 N9 P1 O10 -12.09(15) . . . . ?
C8 N9 P1 C17 -136.70(13) . . . . ?
C8 N9 P1 C11 112.16(13) . . . . ?
O10 P1 C11 C12 3.21(14) . . . . ?
N9 P1 C11 C12 -126.35(12) . . . . ?
C17 P1 C11 C12 126.25(12) . . . . ?
O10 P1 C11 C16 -175.73(12) . . . . ?
N9 P1 C11 C16 54.70(13) . . . . ?
C17 P1 C11 C16 -52.69(14) . . . . ?
C16 C11 C12 C13 -0.3(2) . . . . ?
P1 C11 C12 C13 -179.30(12) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C14 C15 C16 C11 -0.1(2) . . . . ?
C12 C11 C16 C15 0.2(2) . . . . ?
P1 C11 C16 C15 179.15(12) . . . . ?
O10 P1 C17 C18 -163.42(13) . . . . ?
N9 P1 C17 C18 -33.66(15) . . . . ?
C11 P1 C17 C18 73.66(15) . . . . ?
O10 P1 C17 C22 18.17(14) . . . . ?
N9 P1 C17 C22 147.93(11) . . . . ?
C11 P1 C17 C22 -104.75(12) . . . . ?
C22 C17 C18 C19 1.1(3) . . . . ?
P1 C17 C18 C19 -177.29(14) . . . . ?
C17 C18 C19 C20 -1.9(3) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C21 C22 C17 -1.3(3) . . . . ?
C18 C17 C22 C21 0.5(2) . . . . ?
P1 C17 C22 C21 178.99(12) . . . . ?
N9 C8 C23 O23 94.76(18) . . . . ?
C5 C8 C23 O23 -83.58(18) . . . . ?
N9 C8 C23 O24 -80.12(16) . . . . ?
C5 C8 C23 O24 101.53(14) . . . . ?
O23 C23 O24 C25 -10.1(2) . . . . ?
C8 C23 O24 C25 164.65(12) . . . . ?
C23 O24 C25 C26 -171.16(14) . . . . ?
C5 C6 O6 Si6 159.94(10) . . . . ?
C7 C6 O6 Si6 -21.8(2) . . . . ?
C6 O6 Si6 C61 -137.53(13) . . . . ?
C6 O6 Si6 C62 -19.21(15) . . . . ?
C6 O6 Si6 C63 104.76(13) . . . . ?
O6 Si6 C63 C64 -58.30(12) . . . . ?
C61 Si6 C63 C64 -171.29(11) . . . . ?
C62 Si6 C63 C64 65.75(13) . . . . ?
O6 Si6 C63 C66 61.50(11) . . . . ?
C61 Si6 C63 C66 -51.50(13) . . . . ?
C62 Si6 C63 C66 -174.45(11) . . . . ?
O6 Si6 C63 C65 -178.34(10) . . . . ?
C61 Si6 C63 C65 68.67(13) . . . . ?
C62 Si6 C63 C65 -54.29(13) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653231
