#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:39:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178436 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/57/4025723.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_4025723
loop_
_publ_author_name
'Avedis Karadeolian'
'Michael A. Kerr'
_publ_section_title
;
 Total Synthesis of (+)-Isatisine A
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6830
_journal_page_last               6841
_journal_paper_doi               10.1021/jo101209y
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C33 H35 N O5 Si, 0.5(C6 H14)'
_chemical_formula_sum            'C36 H42 N O5 Si'
_chemical_formula_weight         596.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.62(3)
_cell_angle_beta                 93.36(3)
_cell_angle_gamma                98.99(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7127(15)
_cell_length_b                   9.0249(18)
_cell_length_c                   23.602(5)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     1598.7(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13628
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0536
_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)+(0.1120P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                5076
_reflns_number_total             7293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo101209y_si_002.cif
_cod_data_source_block           n09134
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        1598.7(5)
_cod_database_code               4025723
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Si1 Si 0.95232(7) 0.00039(7) 0.30909(2) 0.02681(17) Uani 1 1 d . . .
O4 O 0.84411(16) -0.09739(16) 0.03037(5) 0.0241(3) Uani 1 1 d . . .
O3 O 0.71501(16) -0.16795(16) 0.10837(5) 0.0248(3) Uani 1 1 d . . .
O5 O 0.96424(17) -0.12314(17) 0.25104(6) 0.0292(3) Uani 1 1 d . . .
O2 O 1.13961(16) -0.20560(16) 0.11202(6) 0.0250(3) Uani 1 1 d . . .
N1 N 1.18049(19) 0.18125(19) 0.10406(7) 0.0230(4) Uani 1 1 d . . .
C11 C 1.0044(2) 0.1409(2) 0.08382(8) 0.0241(4) Uani 1 1 d . . .
C9 C 1.1479(2) -0.0859(2) 0.07847(8) 0.0224(4) Uani 1 1 d . . .
H9A H 1.1778 -0.1214 0.0386 0.027 Uiso 1 1 calc R . .
C7 C 1.4368(2) 0.1077(2) 0.12860(8) 0.0258(4) Uani 1 1 d . . .
H7A H 1.5242 0.0469 0.1347 0.031 Uiso 1 1 calc R . .
C13 C 0.8844(2) -0.0900(2) 0.13020(8) 0.0227(4) Uani 1 1 d . . .
H13A H 0.8750 -0.0018 0.1604 0.027 Uiso 1 1 calc R . .
C8 C 1.2689(2) 0.0574(2) 0.10495(8) 0.0227(4) Uani 1 1 d . . .
C6 C 1.2960(2) 0.3163(2) 0.12641(8) 0.0236(4) Uani 1 1 d . . .
C24 C 1.0884(3) -0.0455(3) 0.37053(9) 0.0294(5) Uani 1 1 d . . .
C1 C 1.2723(3) 0.4663(2) 0.13101(8) 0.0276(5) Uani 1 1 d . . .
H1A H 1.1633 0.4931 0.1190 0.033 Uiso 1 1 calc R . .
C12 C 1.0101(2) -0.1880(2) 0.15298(8) 0.0239(4) Uani 1 1 d . . .
H12A H 0.9417 -0.2904 0.1552 0.029 Uiso 1 1 calc R . .
C18 C 1.0470(3) 0.1963(3) 0.29714(9) 0.0313(5) Uani 1 1 d . . .
C17 C 1.0994(3) -0.1188(3) 0.21200(8) 0.0281(5) Uani 1 1 d . . .
H17A H 1.1900 -0.1780 0.2232 0.034 Uiso 1 1 calc R . .
H17B H 1.1568 -0.0127 0.2121 0.034 Uiso 1 1 calc R . .
C5 C 1.4569(2) 0.2714(2) 0.14267(8) 0.0254(4) Uani 1 1 d . . .
C2 C 1.4158(3) 0.5757(2) 0.15407(9) 0.0304(5) Uani 1 1 d . . .
H2A H 1.4054 0.6802 0.1579 0.036 Uiso 1 1 calc R . .
C10 C 0.9677(2) -0.0330(2) 0.07738(8) 0.0219(4) Uani 1 1 d . . .
C4 C 1.5983(3) 0.3855(3) 0.16615(9) 0.0296(5) Uani 1 1 d . . .
H4A H 1.7083 0.3601 0.1780 0.036 Uiso 1 1 calc R . .
C25 C 1.1443(3) 0.0584(3) 0.42076(9) 0.0378(6) Uani 1 1 d . . .
H25A H 1.1157 0.1578 0.4242 0.045 Uiso 1 1 calc R . .
C30 C 0.7117(3) -0.0344(3) 0.32186(9) 0.0328(5) Uani 1 1 d . . .
C3 C 1.5752(3) 0.5349(3) 0.17175(9) 0.0324(5) Uani 1 1 d . . .
H3A H 1.6704 0.6124 0.1881 0.039 Uiso 1 1 calc R . .
C27 C 1.2861(3) -0.1253(3) 0.46146(10) 0.0437(6) Uani 1 1 d . . .
H27A H 1.3534 -0.1518 0.4923 0.052 Uiso 1 1 calc R . .
C29 C 1.1339(3) -0.1893(3) 0.36751(9) 0.0341(5) Uani 1 1 d . . .
H29A H 1.0965 -0.2622 0.3339 0.041 Uiso 1 1 calc R . .
C33 C 0.5920(3) -0.0272(3) 0.26818(10) 0.0426(6) Uani 1 1 d . . .
H33A H 0.6196 -0.0981 0.2356 0.064 Uiso 1 1 calc R . .
H33B H 0.6118 0.0763 0.2591 0.064 Uiso 1 1 calc R . .
H33C H 0.4685 -0.0553 0.2756 0.064 Uiso 1 1 calc R . .
C28 C 1.2328(3) -0.2298(3) 0.41233(10) 0.0407(6) Uani 1 1 d . . .
H28A H 1.2632 -0.3286 0.4090 0.049 Uiso 1 1 calc R . .
C21 C 1.2106(4) 0.4800(3) 0.27468(10) 0.0457(6) Uani 1 1 d . . .
H21A H 1.2655 0.5760 0.2671 0.055 Uiso 1 1 calc R . .
C23 C 1.2295(3) 0.2435(3) 0.30649(11) 0.0416(6) Uani 1 1 d . . .
H23A H 1.3001 0.1783 0.3212 0.050 Uiso 1 1 calc R . .
C32 C 0.6679(3) -0.1955(3) 0.33659(11) 0.0474(7) Uani 1 1 d . . .
H32A H 0.7403 -0.2028 0.3713 0.071 Uiso 1 1 calc R . .
H32B H 0.6925 -0.2695 0.3045 0.071 Uiso 1 1 calc R . .
H32C H 0.5430 -0.2170 0.3434 0.071 Uiso 1 1 calc R . .
C31 C 0.6737(3) 0.0813(3) 0.37242(10) 0.0461(6) Uani 1 1 d . . .
H31A H 0.5510 0.0554 0.3811 0.069 Uiso 1 1 calc R . .
H31B H 0.6935 0.1834 0.3621 0.069 Uiso 1 1 calc R . .
H31C H 0.7523 0.0787 0.4063 0.069 Uiso 1 1 calc R . .
C20 C 1.0308(4) 0.4376(3) 0.26539(12) 0.0516(7) Uani 1 1 d . . .
H20A H 0.9613 0.5046 0.2514 0.062 Uiso 1 1 calc R . .
C19 C 0.9512(3) 0.2982(3) 0.27624(10) 0.0428(6) Uani 1 1 d . . .
H19A H 0.8269 0.2706 0.2692 0.051 Uiso 1 1 calc R . .
C22 C 1.3100(3) 0.3830(3) 0.29488(11) 0.0462(6) Uani 1 1 d . . .
H22A H 1.4344 0.4113 0.3010 0.055 Uiso 1 1 calc R . .
C26 C 1.2414(3) 0.0181(3) 0.46587(10) 0.0457(6) Uani 1 1 d . . .
H26A H 1.2773 0.0897 0.4999 0.055 Uiso 1 1 calc R . .
O1 O 0.90267(18) 0.22635(17) 0.07588(6) 0.0314(4) Uani 1 1 d . . .
C14 C 0.7167(2) -0.2153(2) 0.04768(8) 0.0245(4) Uani 1 1 d . . .
C16 C 0.5374(3) -0.2101(3) 0.01979(9) 0.0306(5) Uani 1 1 d . . .
H16A H 0.4483 -0.2803 0.0349 0.046 Uiso 1 1 calc R . .
H16B H 0.5360 -0.2401 -0.0219 0.046 Uiso 1 1 calc R . .
H16C H 0.5114 -0.1066 0.0283 0.046 Uiso 1 1 calc R . .
C15 C 0.7729(3) -0.3689(2) 0.03383(9) 0.0318(5) Uani 1 1 d . . .
H15A H 0.8924 -0.3640 0.0514 0.048 Uiso 1 1 calc R . .
H15B H 0.7712 -0.3973 -0.0080 0.048 Uiso 1 1 calc R . .
H15C H 0.6916 -0.4451 0.0490 0.048 Uiso 1 1 calc R . .
C101 C 0.9323(4) 0.4705(3) 0.47544(13) 0.0635(8) Uani 1 1 d . . .
H10A H 0.8796 0.3650 0.4786 0.076 Uiso 1 1 calc R . .
H10B H 0.9909 0.4671 0.4392 0.076 Uiso 1 1 calc R . .
C102 C 0.7874(5) 0.5631(4) 0.47222(17) 0.0854(11) Uani 1 1 d . . .
H10C H 0.7392 0.5765 0.5103 0.102 Uiso 1 1 calc R . .
H10D H 0.8396 0.6652 0.4649 0.102 Uiso 1 1 calc R . .
C103 C 0.6399(5) 0.5007(4) 0.42822(18) 0.0975(13) Uani 1 1 d . . .
H10E H 0.6857 0.4820 0.3904 0.146 Uiso 1 1 calc R . .
H10F H 0.5584 0.5737 0.4277 0.146 Uiso 1 1 calc R . .
H10G H 0.5777 0.4051 0.4373 0.146 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
O5 Si1 C18 109.67(9) . . ?
O5 Si1 C24 109.01(9) . . ?
C18 Si1 C24 107.65(10) . . ?
O5 Si1 C30 103.36(9) . . ?
C18 Si1 C30 116.66(11) . . ?
C24 Si1 C30 110.28(10) . . ?
C10 O4 C14 109.12(14) . . ?
C13 O3 C14 108.51(13) . . ?
C17 O5 Si1 127.59(13) . . ?
C9 O2 C12 109.27(14) . . ?
C11 N1 C8 113.88(16) . . ?
C11 N1 C6 136.56(17) . . ?
C8 N1 C6 109.51(15) . . ?
O1 C11 N1 126.67(19) . . ?
O1 C11 C10 128.58(18) . . ?
N1 C11 C10 104.67(16) . . ?
O2 C9 C8 114.42(15) . . ?
O2 C9 C10 107.85(14) . . ?
C8 C9 C10 101.80(16) . . ?
O2 C9 H9A 110.8 . . ?
C8 C9 H9A 110.8 . . ?
C10 C9 H9A 110.8 . . ?
C8 C7 C5 106.82(18) . . ?
C8 C7 H7A 126.6 . . ?
C5 C7 H7A 126.6 . . ?
O3 C13 C12 115.60(16) . . ?
O3 C13 C10 104.56(14) . . ?
C12 C13 C10 105.75(15) . . ?
O3 C13 H13A 110.2 . . ?
C12 C13 H13A 110.2 . . ?
C10 C13 H13A 110.2 . . ?
C7 C8 N1 109.46(17) . . ?
C7 C8 C9 141.15(19) . . ?
N1 C8 C9 109.38(15) . . ?
C1 C6 N1 130.65(18) . . ?
C1 C6 C5 123.62(18) . . ?
N1 C6 C5 105.67(17) . . ?
C29 C24 C25 117.5(2) . . ?
C29 C24 Si1 119.71(16) . . ?
C25 C24 Si1 122.79(18) . . ?
C6 C1 C2 116.65(19) . . ?
C6 C1 H1A 121.7 . . ?
C2 C1 H1A 121.7 . . ?
O2 C12 C17 110.31(15) . . ?
O2 C12 C13 107.33(15) . . ?
C17 C12 C13 112.70(17) . . ?
O2 C12 H12A 108.8 . . ?
C17 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C19 C18 C23 116.1(2) . . ?
C19 C18 Si1 125.17(17) . . ?
C23 C18 Si1 118.58(18) . . ?
O5 C17 C12 106.55(16) . . ?
O5 C17 H17A 110.4 . . ?
C12 C17 H17A 110.4 . . ?
O5 C17 H17B 110.4 . . ?
C12 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C4 C5 C6 117.89(19) . . ?
C4 C5 C7 133.56(19) . . ?
C6 C5 C7 108.51(17) . . ?
C1 C2 C3 121.1(2) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
O4 C10 C11 111.43(15) . . ?
O4 C10 C9 117.65(16) . . ?
C11 C10 C9 106.77(15) . . ?
O4 C10 C13 104.69(14) . . ?
C11 C10 C13 112.61(16) . . ?
C9 C10 C13 103.55(15) . . ?
C3 C4 C5 118.89(19) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C31 C30 C32 109.28(19) . . ?
C31 C30 C33 109.53(19) . . ?
C32 C30 C33 107.59(19) . . ?
C31 C30 Si1 110.40(15) . . ?
C32 C30 Si1 107.60(16) . . ?
C33 C30 Si1 112.34(15) . . ?
C4 C3 C2 121.81(19) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C24 C29 C28 122.0(2) . . ?
C24 C29 H29A 119.0 . . ?
C28 C29 H29A 119.0 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C28 C29 119.4(2) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C22 C21 C20 119.6(2) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C22 C23 C18 121.7(2) . . ?
C22 C23 H23A 119.1 . . ?
C18 C23 H23A 119.1 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C19 C18 122.1(2) . . ?
C20 C19 H19A 118.9 . . ?
C18 C19 H19A 118.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
O3 C14 O4 103.65(14) . . ?
O3 C14 C16 107.94(15) . . ?
O4 C14 C16 108.76(16) . . ?
O3 C14 C15 112.11(17) . . ?
O4 C14 C15 110.73(15) . . ?
C16 C14 C15 113.17(17) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C101 C101 C102 114.1(4) 2_766 . ?
C101 C101 H10A 108.7 2_766 . ?
C102 C101 H10A 108.7 . . ?
C101 C101 H10B 108.7 2_766 . ?
C102 C101 H10B 108.7 . . ?
H10A C101 H10B 107.6 . . ?
C103 C102 C101 116.3(3) . . ?
C103 C102 H10C 108.2 . . ?
C101 C102 H10C 108.2 . . ?
C103 C102 H10D 108.2 . . ?
C101 C102 H10D 108.2 . . ?
H10C C102 H10D 107.4 . . ?
C102 C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C102 C103 H10G 109.5 . . ?
H10E C103 H10G 109.5 . . ?
H10F C103 H10G 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
Si1 O5 1.6485(16) . ?
Si1 C18 1.874(2) . ?
Si1 C24 1.874(2) . ?
Si1 C30 1.883(2) . ?
O4 C10 1.410(2) . ?
O4 C14 1.455(2) . ?
O3 C13 1.412(2) . ?
O3 C14 1.434(2) . ?
O5 C17 1.431(2) . ?
O2 C9 1.428(2) . ?
O2 C12 1.440(2) . ?
N1 C11 1.387(2) . ?
N1 C8 1.400(2) . ?
N1 C6 1.404(3) . ?
C11 O1 1.209(2) . ?
C11 C10 1.533(3) . ?
C9 C8 1.499(3) . ?
C9 C10 1.539(3) . ?
C9 H9A 1.0000 . ?
C7 C8 1.360(3) . ?
C7 C5 1.446(3) . ?
C7 H7A 0.9500 . ?
C13 C12 1.536(3) . ?
C13 C10 1.554(3) . ?
C13 H13A 1.0000 . ?
C6 C1 1.383(3) . ?
C6 C5 1.414(3) . ?
C24 C29 1.389(3) . ?
C24 C25 1.397(3) . ?
C1 C2 1.386(3) . ?
C1 H1A 0.9500 . ?
C12 C17 1.515(3) . ?
C12 H12A 1.0000 . ?
C18 C19 1.393(3) . ?
C18 C23 1.400(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C5 C4 1.402(3) . ?
C2 C3 1.396(3) . ?
C2 H2A 0.9500 . ?
C4 C3 1.375(3) . ?
C4 H4A 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25A 0.9500 . ?
C30 C31 1.537(3) . ?
C30 C32 1.537(3) . ?
C30 C33 1.539(3) . ?
C3 H3A 0.9500 . ?
C27 C28 1.378(3) . ?
C27 C26 1.381(4) . ?
C27 H27A 0.9500 . ?
C29 C28 1.394(3) . ?
C29 H29A 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C28 H28A 0.9500 . ?
C21 C22 1.368(4) . ?
C21 C20 1.375(4) . ?
C21 H21A 0.9500 . ?
C23 C22 1.387(4) . ?
C23 H23A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C20 C19 1.378(4) . ?
C20 H20A 0.9500 . ?
C19 H19A 0.9500 . ?
C22 H22A 0.9500 . ?
C26 H26A 0.9500 . ?
C14 C16 1.507(3) . ?
C14 C15 1.512(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C101 C101 1.489(6) 2_766 ?
C101 C102 1.501(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.475(5) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 H10G 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
C18 Si1 O5 C17 34.42(18) . . . . ?
C24 Si1 O5 C17 -83.21(17) . . . . ?
C30 Si1 O5 C17 159.49(16) . . . . ?
C8 N1 C11 O1 -175.60(19) . . . . ?
C6 N1 C11 O1 7.2(4) . . . . ?
C8 N1 C11 C10 7.5(2) . . . . ?
C6 N1 C11 C10 -169.7(2) . . . . ?
C12 O2 C9 C8 85.92(18) . . . . ?
C12 O2 C9 C10 -26.56(19) . . . . ?
C14 O3 C13 C12 -92.61(18) . . . . ?
C14 O3 C13 C10 23.20(19) . . . . ?
C5 C7 C8 N1 -0.8(2) . . . . ?
C5 C7 C8 C9 177.5(2) . . . . ?
C11 N1 C8 C7 -176.32(16) . . . . ?
C6 N1 C8 C7 1.6(2) . . . . ?
C11 N1 C8 C9 4.8(2) . . . . ?
C6 N1 C8 C9 -177.30(15) . . . . ?
O2 C9 C8 C7 51.1(3) . . . . ?
C10 C9 C8 C7 167.2(2) . . . . ?
O2 C9 C8 N1 -130.49(16) . . . . ?
C10 C9 C8 N1 -14.45(19) . . . . ?
C11 N1 C6 C1 -7.1(4) . . . . ?
C8 N1 C6 C1 175.6(2) . . . . ?
C11 N1 C6 C5 175.6(2) . . . . ?
C8 N1 C6 C5 -1.7(2) . . . . ?
O5 Si1 C24 C29 -19.20(19) . . . . ?
C18 Si1 C24 C29 -138.10(17) . . . . ?
C30 Si1 C24 C29 93.62(18) . . . . ?
O5 Si1 C24 C25 162.26(17) . . . . ?
C18 Si1 C24 C25 43.4(2) . . . . ?
C30 Si1 C24 C25 -84.9(2) . . . . ?
N1 C6 C1 C2 -178.27(19) . . . . ?
C5 C6 C1 C2 -1.3(3) . . . . ?
C9 O2 C12 C17 -101.56(18) . . . . ?
C9 O2 C12 C13 21.57(19) . . . . ?
O3 C13 C12 O2 107.09(17) . . . . ?
C10 C13 C12 O2 -8.04(19) . . . . ?
O3 C13 C12 C17 -131.25(17) . . . . ?
C10 C13 C12 C17 113.61(18) . . . . ?
O5 Si1 C18 C19 92.1(2) . . . . ?
C24 Si1 C18 C19 -149.5(2) . . . . ?
C30 Si1 C18 C19 -24.9(2) . . . . ?
O5 Si1 C18 C23 -84.02(19) . . . . ?
C24 Si1 C18 C23 34.5(2) . . . . ?
C30 Si1 C18 C23 158.98(17) . . . . ?
Si1 O5 C17 C12 -146.78(14) . . . . ?
O2 C12 C17 O5 -172.90(15) . . . . ?
C13 C12 C17 O5 67.2(2) . . . . ?
C1 C6 C5 C4 1.8(3) . . . . ?
N1 C6 C5 C4 179.35(16) . . . . ?
C1 C6 C5 C7 -176.41(18) . . . . ?
N1 C6 C5 C7 1.2(2) . . . . ?
C8 C7 C5 C4 -178.0(2) . . . . ?
C8 C7 C5 C6 -0.2(2) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
C14 O4 C10 C11 -135.56(16) . . . . ?
C14 O4 C10 C9 100.70(18) . . . . ?
C14 O4 C10 C13 -13.56(19) . . . . ?
O1 C11 C10 O4 37.0(3) . . . . ?
N1 C11 C10 O4 -146.10(15) . . . . ?
O1 C11 C10 C9 166.75(19) . . . . ?
N1 C11 C10 C9 -16.39(18) . . . . ?
O1 C11 C10 C13 -80.3(2) . . . . ?
N1 C11 C10 C13 96.60(17) . . . . ?
O2 C9 C10 O4 -94.75(19) . . . . ?
C8 C9 C10 O4 144.51(16) . . . . ?
O2 C9 C10 C11 139.19(15) . . . . ?
C8 C9 C10 C11 18.46(18) . . . . ?
O2 C9 C10 C13 20.13(19) . . . . ?
C8 C9 C10 C13 -100.60(16) . . . . ?
O3 C13 C10 O4 -5.70(19) . . . . ?
C12 C13 C10 O4 116.79(16) . . . . ?
O3 C13 C10 C11 115.52(17) . . . . ?
C12 C13 C10 C11 -121.99(17) . . . . ?
O3 C13 C10 C9 -129.52(16) . . . . ?
C12 C13 C10 C9 -7.04(19) . . . . ?
C6 C5 C4 C3 -0.6(3) . . . . ?
C7 C5 C4 C3 177.0(2) . . . . ?
C29 C24 C25 C26 -0.2(3) . . . . ?
Si1 C24 C25 C26 178.38(17) . . . . ?
O5 Si1 C30 C31 -175.56(16) . . . . ?
C18 Si1 C30 C31 -55.14(19) . . . . ?
C24 Si1 C30 C31 68.04(19) . . . . ?
O5 Si1 C30 C32 65.26(16) . . . . ?
C18 Si1 C30 C32 -174.32(14) . . . . ?
C24 Si1 C30 C32 -51.14(18) . . . . ?
O5 Si1 C30 C33 -52.98(19) . . . . ?
C18 Si1 C30 C33 67.44(19) . . . . ?
C24 Si1 C30 C33 -169.38(17) . . . . ?
C5 C4 C3 C2 -0.8(3) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C25 C24 C29 C28 -0.5(3) . . . . ?
Si1 C24 C29 C28 -179.13(17) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C24 C29 C28 C27 0.6(3) . . . . ?
C19 C18 C23 C22 -0.8(4) . . . . ?
Si1 C18 C23 C22 175.67(19) . . . . ?
C22 C21 C20 C19 -0.1(4) . . . . ?
C21 C20 C19 C18 0.5(4) . . . . ?
C23 C18 C19 C20 -0.1(4) . . . . ?
Si1 C18 C19 C20 -176.2(2) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C18 C23 C22 C21 1.2(4) . . . . ?
C28 C27 C26 C25 -0.6(4) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C13 O3 C14 O4 -31.51(19) . . . . ?
C13 O3 C14 C16 -146.75(16) . . . . ?
C13 O3 C14 C15 87.95(18) . . . . ?
C10 O4 C14 O3 27.61(19) . . . . ?
C10 O4 C14 C16 142.27(16) . . . . ?
C10 O4 C14 C15 -92.78(18) . . . . ?
C101 C101 C102 C103 -173.6(4) 2_766 . . . ?
