#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/80/2018019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018019
loop_
_publ_author_name
'Naicker, Tricia'
'Govender, Thavendran'
'Kruger, Hendrik G.'
'Maguire, Glenn E. M.'
_publ_section_title
;
 Optically active diaryl tetrahydroisoquinoline derivatives
;
_journal_coeditor_code           SF3143
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o100
_journal_page_last               o103
_journal_paper_doi               10.1107/S0108270110053357
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C40 H43 N O3 Si'
_chemical_formula_moiety         'C40 H43 N O3 Si'
_chemical_formula_sum            'C40 H43 N O3 Si'
_chemical_formula_weight         613.84
_chemical_melting_point          459
_chemical_name_common            N-BenzylTIQdiphenyltrimethylsilyl
_chemical_name_systematic
;
(1R,3S)-2-benzyl-3-[diphenyl(trimethylsiloxy)methyl]-
6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
;
_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_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.287(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.045(10)
_cell_length_b                   17.008(15)
_cell_length_c                   18.489(15)
_cell_measurement_reflns_used    37993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      1.91
_cell_volume                     3350(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII DUO'
_diffrn_measurement_method       '0.5° φ scans and ω'
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37993
_diffrn_reflns_theta_full        28.95
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.9764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flat
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.405
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         17263
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0565
_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)+(0.0476P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                11255
_reflns_number_total             17263
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sf3143.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2018019
_cod_database_fobs_code          2018019
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1A 1.33135(7) 0.65151(5) 0.94622(4) 0.02577(17) Uani d . 1 . .
O O1A 0.53787(16) 0.84257(11) 0.86009(10) 0.0312(4) Uani d . 1 . .
O O2A 0.59340(16) 0.70165(11) 0.82795(10) 0.0296(4) Uani d . 1 . .
O O3A 1.30017(16) 0.73494(10) 0.98233(10) 0.0248(4) Uani d . 1 . .
N N1A 1.11113(19) 0.87142(13) 0.99536(11) 0.0226(5) Uani d . 1 . .
C C1A 0.9826(2) 0.89809(16) 0.99376(15) 0.0233(6) Uani d . 1 . .
H H1A 0.9701 0.9502 0.9678 0.028 Uiso calc R 1 . .
C C2A 0.8812(2) 0.84407(16) 0.94961(13) 0.0225(5) Uani d . 1 . .
C C3A 0.7568(2) 0.87099(17) 0.92318(14) 0.0253(6) Uani d . 1 . .
H H3A 0.7379 0.9240 0.9320 0.030 Uiso calc R 1 . .
C C4A 0.6618(2) 0.82236(16) 0.88484(14) 0.0239(6) Uani d . 1 . .
C C5A 0.6912(2) 0.74529(16) 0.86895(14) 0.0249(6) Uani d . 1 . .
C C6A 0.8132(2) 0.71878(16) 0.89415(14) 0.0247(6) Uani d . 1 . .
H H6A 0.8328 0.6665 0.8831 0.030 Uiso calc R 1 . .
C C7A 0.9088(2) 0.76756(16) 0.93568(14) 0.0243(6) Uani d . 1 . .
C C8A 1.0403(2) 0.73529(16) 0.96360(15) 0.0249(6) Uani d . 1 . .
H H8A1 1.0771 0.7285 0.9206 0.030 Uiso calc R 1 . .
H H8A2 1.0367 0.6830 0.9864 0.030 Uiso calc R 1 . .
C C9A 1.1248(2) 0.78935(16) 1.02147(15) 0.0241(6) Uani d . 1 . .
H H9A 1.0921 0.7874 1.0670 0.029 Uiso calc R 1 . .
C C10A 1.2633(2) 0.76114(16) 1.04698(14) 0.0226(5) Uani d . 1 . .
C C11A 1.1400(2) 0.88310(16) 0.92310(14) 0.0263(6) Uani d . 1 . .
H H11A 1.0752 0.8563 0.8835 0.032 Uiso calc R 1 . .
H H11B 1.2217 0.8580 0.9251 0.032 Uiso calc R 1 . .
C C12A 1.1459(2) 0.96783(17) 0.90178(14) 0.0256(6) Uani d . 1 . .
C C13A 1.1142(3) 0.98735(19) 0.82648(16) 0.0365(7) Uani d . 1 . .
H H13A 1.0881 0.9475 0.7896 0.044 Uiso calc R 1 . .
C C14A 1.1205(3) 1.0649(2) 0.80471(18) 0.0468(8) Uani d . 1 . .
H H14A 1.1005 1.0775 0.7528 0.056 Uiso calc R 1 . .
C C15A 1.1551(3) 1.1236(2) 0.85646(19) 0.0443(8) Uani d . 1 . .
H H15A 1.1565 1.1768 0.8409 0.053 Uiso calc R 1 . .
C C16A 1.1876(3) 1.10468(18) 0.93105(18) 0.0365(7) Uani d . 1 . .
H H16A 1.2122 1.1449 0.9676 0.044 Uiso calc R 1 . .
C C17A 1.1848(3) 1.02749(18) 0.95335(16) 0.0336(7) Uani d . 1 . .
H H17A 1.2102 1.0151 1.0053 0.040 Uiso calc R 1 . .
C C18A 0.9739(2) 0.91196(16) 1.07361(14) 0.0249(6) Uani d . 1 . .
C C19A 1.0499(3) 0.96910(19) 1.11667(16) 0.0362(7) Uani d . 1 . .
H H19A 1.1068 0.9978 1.0962 0.043 Uiso calc R 1 . .
C C20A 1.0438(3) 0.9848(2) 1.18886(17) 0.0411(8) Uani d . 1 . .
H H20A 1.0970 1.0238 1.2175 0.049 Uiso calc R 1 . .
C C21A 0.9622(3) 0.9449(2) 1.21979(16) 0.0404(8) Uani d . 1 . .
H H21A 0.9573 0.9567 1.2692 0.048 Uiso calc R 1 . .
C C22A 0.8871(3) 0.88726(19) 1.17808(16) 0.0353(7) Uani d . 1 . .
H H22A 0.8308 0.8586 1.1991 0.042 Uiso calc R 1 . .
C C23A 0.8935(2) 0.87094(17) 1.10526(15) 0.0280(6) Uani d . 1 . .
H H23A 0.8416 0.8310 1.0772 0.034 Uiso calc R 1 . .
C C24A 0.5037(3) 0.91827(17) 0.88058(17) 0.0340(7) Uani d . 1 . .
H H24A 0.4133 0.9261 0.8598 0.051 Uiso calc R 1 . .
H H24B 0.5497 0.9586 0.8608 0.051 Uiso calc R 1 . .
H H24C 0.5245 0.9224 0.9353 0.051 Uiso calc R 1 . .
C C25A 0.6170(3) 0.62008(16) 0.81876(15) 0.0293(6) Uani d . 1 . .
H H25A 0.5404 0.5949 0.7887 0.044 Uiso calc R 1 . .
H H25B 0.6431 0.5948 0.8681 0.044 Uiso calc R 1 . .
H H25C 0.6839 0.6146 0.7932 0.044 Uiso calc R 1 . .
C C26A 1.3508(2) 0.82724(15) 1.08281(14) 0.0242(6) Uani d . 1 . .
C C27A 1.3299(3) 0.86698(17) 1.14408(15) 0.0299(6) Uani d . 1 . .
H H27A 1.2573 0.8555 1.1605 0.036 Uiso calc R 1 . .
C C28A 1.4142(3) 0.92320(17) 1.18143(17) 0.0363(7) Uani d . 1 . .
H H28A 1.3989 0.9503 1.2230 0.044 Uiso calc R 1 . .
C C29A 1.5203(3) 0.93986(18) 1.15842(19) 0.0402(8) Uani d . 1 . .
H H29A 1.5789 0.9776 1.1847 0.048 Uiso calc R 1 . .
C C30A 1.5407(3) 0.90201(18) 1.0979(2) 0.0411(8) Uani d . 1 . .
H H30A 1.6134 0.9141 1.0817 0.049 Uiso calc R 1 . .
C C31A 1.4568(2) 0.84619(17) 1.05963(17) 0.0324(6) Uani d . 1 . .
H H31A 1.4720 0.8206 1.0172 0.039 Uiso calc R 1 . .
C C32A 1.2823(2) 0.69397(15) 1.10513(14) 0.0238(6) Uani d . 1 . .
C C33A 1.1858(3) 0.65404(18) 1.12427(14) 0.0300(6) Uani d . 1 . .
H H33A 1.1013 0.6698 1.1031 0.036 Uiso calc R 1 . .
C C34A 1.2113(3) 0.59145(17) 1.17387(17) 0.0354(7) Uani d . 1 . .
H H34A 1.1440 0.5637 1.1854 0.042 Uiso calc R 1 . .
C C35A 1.3331(3) 0.56905(18) 1.20664(16) 0.0381(7) Uani d . 1 . .
H H35A 1.3499 0.5262 1.2408 0.046 Uiso calc R 1 . .
C C36A 1.4316(3) 0.60949(16) 1.18957(15) 0.0321(7) Uani d . 1 . .
H H36A 1.5161 0.5948 1.2123 0.039 Uiso calc R 1 . .
C C37A 1.4053(2) 0.67123(17) 1.13930(14) 0.0283(6) Uani d . 1 . .
H H37A 1.4727 0.6988 1.1278 0.034 Uiso calc R 1 . .
C C38A 1.2849(3) 0.6699(2) 0.84373(14) 0.0399(8) Uani d . 1 . .
H H38A 1.3319 0.7150 0.8323 0.060 Uiso calc R 1 . .
H H38B 1.1948 0.6812 0.8274 0.060 Uiso calc R 1 . .
H H38C 1.3035 0.6233 0.8174 0.060 Uiso calc R 1 . .
C C39A 1.5018(3) 0.6298(2) 0.97843(17) 0.0385(7) Uani d . 1 . .
H H39A 1.5495 0.6748 0.9673 0.058 Uiso calc R 1 . .
H H39B 1.5207 0.5831 0.9524 0.058 Uiso calc R 1 . .
H H39C 1.5252 0.6202 1.0326 0.058 Uiso calc R 1 . .
C C40A 1.2444(3) 0.56648(18) 0.96826(18) 0.0385(7) Uani d . 1 . .
H H40A 1.2695 0.5569 1.0224 0.058 Uiso calc R 1 . .
H H40B 1.2633 0.5199 0.9419 0.058 Uiso calc R 1 . .
H H40C 1.1541 0.5773 0.9521 0.058 Uiso calc R 1 . .
Si Si1B 0.38084(8) 0.66516(6) 0.54431(4) 0.0387(2) Uani d . 1 . .
O O1B -0.32660(18) 0.48951(12) 0.64426(11) 0.0372(5) Uani d . 1 . .
O O2B -0.2299(2) 0.62700(12) 0.67946(11) 0.0388(5) Uani d . 1 . .
O O3B 0.31506(17) 0.58420(12) 0.50317(10) 0.0328(5) Uani d . 1 . .
N N1B 0.1118(2) 0.45253(14) 0.49797(12) 0.0270(5) Uani d . 1 . .
C C1B -0.0135(2) 0.42695(17) 0.50334(14) 0.0262(6) Uani d . 1 . .
H H1B -0.0002 0.3765 0.5321 0.031 Uiso calc R 1 . .
C C2B -0.0730(2) 0.48319(17) 0.54735(14) 0.0271(6) Uani d . 1 . .
C C3B -0.1721(2) 0.45851(17) 0.57508(15) 0.0281(6) Uani d . 1 . .
H H3B -0.2029 0.4064 0.5651 0.034 Uiso calc R 1 . .
C C4B -0.2268(3) 0.50776(17) 0.61670(15) 0.0288(6) Uani d . 1 . .
C C5B -0.1769(3) 0.58327(17) 0.63382(15) 0.0321(7) Uani d . 1 . .
C C6B -0.0803(3) 0.60837(18) 0.60552(15) 0.0306(6) Uani d . 1 . .
H H6B -0.0477 0.6599 0.6168 0.037 Uiso calc R 1 . .
C C7B -0.0289(2) 0.55947(17) 0.56035(14) 0.0268(6) Uani d . 1 . .
C C8B 0.0742(3) 0.59037(17) 0.52872(16) 0.0303(6) Uani d . 1 . .
H H8B1 0.1514 0.5977 0.5699 0.036 Uiso calc R 1 . .
H H8B2 0.0493 0.6423 0.5052 0.036 Uiso calc R 1 . .
C C9B 0.1011(2) 0.53415(17) 0.47056(15) 0.0268(6) Uani d . 1 . .
H H9B 0.0256 0.5358 0.4266 0.032 Uiso calc R 1 . .
C C10B 0.2137(2) 0.56176(17) 0.44107(14) 0.0271(6) Uani d . 1 . .
C C11B 0.2086(3) 0.44284(18) 0.56911(15) 0.0334(7) Uani d . 1 . .
H H11C 0.1820 0.4717 0.6088 0.040 Uiso calc R 1 . .
H H11D 0.2874 0.4672 0.5641 0.040 Uiso calc R 1 . .
C C12B 0.2349(2) 0.35864(18) 0.59348(16) 0.0319(7) Uani d . 1 . .
C C13B 0.2207(3) 0.2966(2) 0.54393(18) 0.0439(8) Uani d . 1 . .
H H13B 0.1935 0.3060 0.4915 0.053 Uiso calc R 1 . .
C C14B 0.2460(3) 0.2202(2) 0.5705(2) 0.0520(9) Uani d . 1 . .
H H14B 0.2324 0.1775 0.5362 0.062 Uiso calc R 1 . .
C C15B 0.2902(3) 0.2060(2) 0.6456(2) 0.0588(10) Uani d . 1 . .
H H15B 0.3084 0.1538 0.6634 0.071 Uiso calc R 1 . .
C C16B 0.3079(3) 0.2670(2) 0.6944(2) 0.0572(10) Uani d . 1 . .
H H16B 0.3405 0.2575 0.7466 0.069 Uiso calc R 1 . .
C C17B 0.2793(3) 0.3423(2) 0.66951(17) 0.0433(8) Uani d . 1 . .
H H17B 0.2899 0.3840 0.7048 0.052 Uiso calc R 1 . .
C C18B -0.0976(2) 0.40728(16) 0.42588(15) 0.0268(6) Uani d . 1 . .
C C19B -0.0678(3) 0.3434(2) 0.38787(17) 0.0411(8) Uani d . 1 . .
H H19B 0.0082 0.3157 0.4083 0.049 Uiso calc R 1 . .
C C20B -0.1469(3) 0.3190(2) 0.32044(18) 0.0504(9) Uani d . 1 . .
H H20B -0.1257 0.2740 0.2959 0.061 Uiso calc R 1 . .
C C21B -0.2553(3) 0.3592(2) 0.28871(18) 0.0458(8) Uani d . 1 . .
H H21B -0.3104 0.3414 0.2431 0.055 Uiso calc R 1 . .
C C22B -0.2835(3) 0.4254(2) 0.32355(17) 0.0429(8) Uani d . 1 . .
H H22B -0.3563 0.4553 0.3009 0.051 Uiso calc R 1 . .
C C23B -0.2048(3) 0.44862(19) 0.39232(16) 0.0345(7) Uani d . 1 . .
H H23B -0.2256 0.4940 0.4165 0.041 Uiso calc R 1 . .
C C24B -0.3904(3) 0.4183(2) 0.61850(19) 0.0423(8) Uani d . 1 . .
H H24D -0.4600 0.4114 0.6416 0.063 Uiso calc R 1 . .
H H24E -0.3320 0.3741 0.6322 0.063 Uiso calc R 1 . .
H H24F -0.4233 0.4203 0.5639 0.063 Uiso calc R 1 . .
C C25B -0.1827(4) 0.70334(19) 0.6976(2) 0.0527(10) Uani d . 1 . .
H H25D -0.2281 0.7286 0.7302 0.079 Uiso calc R 1 . .
H H25E -0.1938 0.7342 0.6515 0.079 Uiso calc R 1 . .
H H25F -0.0932 0.7004 0.7236 0.079 Uiso calc R 1 . .
C C26B 0.2586(2) 0.49462(17) 0.39940(14) 0.0270(6) Uani d . 1 . .
C C27B 0.3819(3) 0.4690(2) 0.42015(18) 0.0404(8) Uani d . 1 . .
H H27B 0.4389 0.4908 0.4632 0.048 Uiso calc R 1 . .
C C28B 0.4227(3) 0.4120(2) 0.3787(2) 0.0492(9) Uani d . 1 . .
H H28B 0.5072 0.3942 0.3939 0.059 Uiso calc R 1 . .
C C29B 0.3414(3) 0.38082(19) 0.3155(2) 0.0478(9) Uani d . 1 . .
H H29B 0.3699 0.3425 0.2865 0.057 Uiso calc R 1 . .
C C30B 0.2189(3) 0.40568(17) 0.29503(18) 0.0385(7) Uani d . 1 . .
H H30B 0.1622 0.3837 0.2520 0.046 Uiso calc R 1 . .
C C31B 0.1773(3) 0.46200(17) 0.33600(15) 0.0306(6) Uani d . 1 . .
H H31B 0.0923 0.4788 0.3209 0.037 Uiso calc R 1 . .
C C32B 0.1799(3) 0.63189(16) 0.38652(14) 0.0275(6) Uani d . 1 . .
C C33B 0.2748(3) 0.65991(18) 0.35603(15) 0.0317(6) Uani d . 1 . .
H H33B 0.3541 0.6344 0.3681 0.038 Uiso calc R 1 . .
C C34B 0.2547(3) 0.72437(18) 0.30844(16) 0.0370(7) Uani d . 1 . .
H H34B 0.3199 0.7426 0.2879 0.044 Uiso calc R 1 . .
C C35B 0.1408(3) 0.76182(18) 0.29110(17) 0.0392(7) Uani d . 1 . .
H H35B 0.1274 0.8067 0.2593 0.047 Uiso calc R 1 . .
C C36B 0.0459(3) 0.73433(18) 0.31978(17) 0.0373(7) Uani d . 1 . .
H H36B -0.0333 0.7601 0.3073 0.045 Uiso calc R 1 . .
C C37B 0.0649(3) 0.66940(18) 0.36666(15) 0.0322(6) Uani d . 1 . .
H H37B -0.0019 0.6504 0.3854 0.039 Uiso calc R 1 . .
C C38B 0.4147(4) 0.6441(3) 0.64494(17) 0.0623(11) Uani d . 1 . .
H H38D 0.4661 0.5965 0.6565 0.093 Uiso calc R 1 . .
H H38E 0.3358 0.6362 0.6587 0.093 Uiso calc R 1 . .
H H38F 0.4604 0.6885 0.6734 0.093 Uiso calc R 1 . .
C C39B 0.5308(3) 0.6801(3) 0.5205(2) 0.0605(10) Uani d . 1 . .
H H39D 0.5145 0.6916 0.4668 0.091 Uiso calc R 1 . .
H H39E 0.5819 0.6324 0.5323 0.091 Uiso calc R 1 . .
H H39F 0.5759 0.7243 0.5495 0.091 Uiso calc R 1 . .
C C40B 0.2853(3) 0.7554(2) 0.52123(19) 0.0472(8) Uani d . 1 . .
H H40D 0.2670 0.7655 0.4672 0.071 Uiso calc R 1 . .
H H40E 0.3318 0.8000 0.5488 0.071 Uiso calc R 1 . .
H H40F 0.2065 0.7486 0.5354 0.071 Uiso calc R 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
O3A Si1A C40A . . 114.29(13) ?
O3A Si1A C38A . . 103.77(13) ?
C40A Si1A C38A . . 109.83(15) ?
O3A Si1A C39A . . 110.17(13) ?
C40A Si1A C39A . . 108.50(15) ?
C38A Si1A C39A . . 110.21(14) ?
C4A O1A C24A . . 116.8(2) ?
C5A O2A C25A . . 116.8(2) ?
C10A O3A Si1A . . 138.11(16) ?
C11A N1A C9A . . 113.5(2) ?
C11A N1A C1A . . 112.2(2) ?
C9A N1A C1A . . 108.1(2) ?
N1A C1A C2A . . 113.2(2) ?
N1A C1A C18A . . 109.4(2) ?
C2A C1A C18A . . 113.0(2) ?
N1A C1A H1A . . 106.9 ?
C2A C1A H1A . . 106.9 ?
C18A C1A H1A . . 106.9 ?
C7A C2A C3A . . 119.1(2) ?
C7A C2A C1A . . 120.5(2) ?
C3A C2A C1A . . 120.4(2) ?
C4A C3A C2A . . 121.6(3) ?
C4A C3A H3A . . 119.2 ?
C2A C3A H3A . . 119.2 ?
O1A C4A C3A . . 125.5(2) ?
O1A C4A C5A . . 115.6(2) ?
C3A C4A C5A . . 118.9(2) ?
O2A C5A C6A . . 124.7(3) ?
O2A C5A C4A . . 115.7(2) ?
C6A C5A C4A . . 119.6(2) ?
C5A C6A C7A . . 121.3(3) ?
C5A C6A H6A . . 119.4 ?
C7A C6A H6A . . 119.4 ?
C2A C7A C6A . . 119.3(2) ?
C2A C7A C8A . . 121.3(2) ?
C6A C7A C8A . . 119.3(2) ?
C7A C8A C9A . . 112.0(2) ?
C7A C8A H8A1 . . 109.2 ?
C9A C8A H8A1 . . 109.2 ?
C7A C8A H8A2 . . 109.2 ?
C9A C8A H8A2 . . 109.2 ?
H8A1 C8A H8A2 . . 107.9 ?
N1A C9A C8A . . 110.5(2) ?
N1A C9A C10A . . 113.6(2) ?
C8A C9A C10A . . 113.4(2) ?
N1A C9A H9A . . 106.2 ?
C8A C9A H9A . . 106.2 ?
C10A C9A H9A . . 106.2 ?
O3A C10A C26A . . 107.9(2) ?
O3A C10A C32A . . 109.5(2) ?
C26A C10A C32A . . 106.9(2) ?
O3A C10A C9A . . 108.5(2) ?
C26A C10A C9A . . 111.5(2) ?
C32A C10A C9A . . 112.5(2) ?
N1A C11A C12A . . 113.9(2) ?
N1A C11A H11A . . 108.8 ?
C12A C11A H11A . . 108.8 ?
N1A C11A H11B . . 108.8 ?
C12A C11A H11B . . 108.8 ?
H11A C11A H11B . . 107.7 ?
C17A C12A C13A . . 117.9(3) ?
C17A C12A C11A . . 123.5(2) ?
C13A C12A C11A . . 118.6(3) ?
C12A C13A C14A . . 120.1(3) ?
C12A C13A H13A . . 119.9 ?
C14A C13A H13A . . 119.9 ?
C15A C14A C13A . . 121.2(3) ?
C15A C14A H14A . . 119.4 ?
C13A C14A H14A . . 119.4 ?
C14A C15A C16A . . 119.0(3) ?
C14A C15A H15A . . 120.5 ?
C16A C15A H15A . . 120.5 ?
C15A C16A C17A . . 120.3(3) ?
C15A C16A H16A . . 119.9 ?
C17A C16A H16A . . 119.9 ?
C16A C17A C12A . . 121.4(3) ?
C16A C17A H17A . . 119.3 ?
C12A C17A H17A . . 119.3 ?
C23A C18A C19A . . 118.1(3) ?
C23A C18A C1A . . 123.1(2) ?
C19A C18A C1A . . 118.8(2) ?
C20A C19A C18A . . 120.9(3) ?
C20A C19A H19A . . 119.6 ?
C18A C19A H19A . . 119.6 ?
C21A C20A C19A . . 121.0(3) ?
C21A C20A H20A . . 119.5 ?
C19A C20A H20A . . 119.5 ?
C20A C21A C22A . . 118.9(3) ?
C20A C21A H21A . . 120.6 ?
C22A C21A H21A . . 120.6 ?
C21A C22A C23A . . 120.3(3) ?
C21A C22A H22A . . 119.8 ?
C23A C22A H22A . . 119.8 ?
C18A C23A C22A . . 120.8(3) ?
C18A C23A H23A . . 119.6 ?
C22A C23A H23A . . 119.6 ?
O1A C24A H24A . . 109.5 ?
O1A C24A H24B . . 109.5 ?
H24A C24A H24B . . 109.5 ?
O1A C24A H24C . . 109.5 ?
H24A C24A H24C . . 109.5 ?
H24B C24A H24C . . 109.5 ?
O2A C25A H25A . . 109.5 ?
O2A C25A H25B . . 109.5 ?
H25A C25A H25B . . 109.5 ?
O2A C25A H25C . . 109.5 ?
H25A C25A H25C . . 109.5 ?
H25B C25A H25C . . 109.5 ?
C31A C26A C27A . . 118.3(3) ?
C31A C26A C10A . . 122.0(2) ?
C27A C26A C10A . . 119.6(2) ?
C28A C27A C26A . . 120.5(3) ?
C28A C27A H27A . . 119.7 ?
C26A C27A H27A . . 119.7 ?
C29A C28A C27A . . 120.2(3) ?
C29A C28A H28A . . 119.9 ?
C27A C28A H28A . . 119.9 ?
C30A C29A C28A . . 119.7(3) ?
C30A C29A H29A . . 120.1 ?
C28A C29A H29A . . 120.1 ?
C29A C30A C31A . . 120.7(3) ?
C29A C30A H30A . . 119.6 ?
C31A C30A H30A . . 119.6 ?
C30A C31A C26A . . 120.5(3) ?
C30A C31A H31A . . 119.7 ?
C26A C31A H31A . . 119.7 ?
C33A C32A C37A . . 118.1(3) ?
C33A C32A C10A . . 124.5(2) ?
C37A C32A C10A . . 117.3(2) ?
C34A C33A C32A . . 120.7(3) ?
C34A C33A H33A . . 119.7 ?
C32A C33A H33A . . 119.7 ?
C35A C34A C33A . . 120.6(3) ?
C35A C34A H34A . . 119.7 ?
C33A C34A H34A . . 119.7 ?
C34A C35A C36A . . 119.7(3) ?
C34A C35A H35A . . 120.2 ?
C36A C35A H35A . . 120.2 ?
C37A C36A C35A . . 119.3(3) ?
C37A C36A H36A . . 120.3 ?
C35A C36A H36A . . 120.3 ?
C36A C37A C32A . . 121.5(3) ?
C36A C37A H37A . . 119.2 ?
C32A C37A H37A . . 119.2 ?
Si1A C38A H38A . . 109.5 ?
Si1A C38A H38B . . 109.5 ?
H38A C38A H38B . . 109.5 ?
Si1A C38A H38C . . 109.5 ?
H38A C38A H38C . . 109.5 ?
H38B C38A H38C . . 109.5 ?
Si1A C39A H39A . . 109.5 ?
Si1A C39A H39B . . 109.5 ?
H39A C39A H39B . . 109.5 ?
Si1A C39A H39C . . 109.5 ?
H39A C39A H39C . . 109.5 ?
H39B C39A H39C . . 109.5 ?
Si1A C40A H40A . . 109.5 ?
Si1A C40A H40B . . 109.5 ?
H40A C40A H40B . . 109.5 ?
Si1A C40A H40C . . 109.5 ?
H40A C40A H40C . . 109.5 ?
H40B C40A H40C . . 109.5 ?
O3B Si1B C38B . . 104.64(16) ?
O3B Si1B C39B . . 108.67(16) ?
C38B Si1B C39B . . 108.31(18) ?
O3B Si1B C40B . . 115.63(14) ?
C38B Si1B C40B . . 110.35(18) ?
C39B Si1B C40B . . 108.98(19) ?
C4B O1B C24B . . 116.5(2) ?
C5B O2B C25B . . 117.2(2) ?
C10B O3B Si1B . . 138.74(19) ?
C11B N1B C9B . . 112.8(2) ?
C11B N1B C1B . . 112.3(2) ?
C9B N1B C1B . . 108.0(2) ?
N1B C1B C2B . . 113.4(2) ?
N1B C1B C18B . . 110.5(2) ?
C2B C1B C18B . . 113.6(2) ?
N1B C1B H1B . . 106.2 ?
C2B C1B H1B . . 106.2 ?
C18B C1B H1B . . 106.2 ?
C7B C2B C3B . . 119.6(3) ?
C7B C2B C1B . . 120.2(2) ?
C3B C2B C1B . . 120.2(3) ?
C4B C3B C2B . . 121.7(3) ?
C4B C3B H3B . . 119.2 ?
C2B C3B H3B . . 119.2 ?
O1B C4B C3B . . 125.8(3) ?
O1B C4B C5B . . 115.6(2) ?
C3B C4B C5B . . 118.6(3) ?
O2B C5B C6B . . 124.6(3) ?
O2B C5B C4B . . 115.5(3) ?
C6B C5B C4B . . 119.9(3) ?
C5B C6B C7B . . 121.3(3) ?
C5B C6B H6B . . 119.3 ?
C7B C6B H6B . . 119.3 ?
C2B C7B C6B . . 118.8(2) ?
C2B C7B C8B . . 121.8(2) ?
C6B C7B C8B . . 119.4(3) ?
C7B C8B C9B . . 111.3(2) ?
C7B C8B H8B1 . . 109.4 ?
C9B C8B H8B1 . . 109.4 ?
C7B C8B H8B2 . . 109.4 ?
C9B C8B H8B2 . . 109.4 ?
H8B1 C8B H8B2 . . 108.0 ?
N1B C9B C8B . . 111.2(2) ?
N1B C9B C10B . . 114.0(2) ?
C8B C9B C10B . . 112.3(2) ?
N1B C9B H9B . . 106.2 ?
C8B C9B H9B . . 106.2 ?
C10B C9B H9B . . 106.2 ?
O3B C10B C26B . . 108.3(2) ?
O3B C10B C32B . . 108.8(2) ?
C26B C10B C32B . . 107.6(2) ?
O3B C10B C9B . . 109.2(2) ?
C26B C10B C9B . . 110.3(2) ?
C32B C10B C9B . . 112.6(2) ?
N1B C11B C12B . . 114.3(2) ?
N1B C11B H11C . . 108.7 ?
C12B C11B H11C . . 108.7 ?
N1B C11B H11D . . 108.7 ?
C12B C11B H11D . . 108.7 ?
H11C C11B H11D . . 107.6 ?
C13B C12B C17B . . 117.8(3) ?
C13B C12B C11B . . 123.4(3) ?
C17B C12B C11B . . 118.8(3) ?
C12B C13B C14B . . 120.2(3) ?
C12B C13B H13B . . 119.9 ?
C14B C13B H13B . . 119.9 ?
C15B C14B C13B . . 120.6(4) ?
C15B C14B H14B . . 119.7 ?
C13B C14B H14B . . 119.7 ?
C16B C15B C14B . . 119.5(4) ?
C16B C15B H15B . . 120.3 ?
C14B C15B H15B . . 120.3 ?
C15B C16B C17B . . 120.8(3) ?
C15B C16B H16B . . 119.6 ?
C17B C16B H16B . . 119.6 ?
C16B C17B C12B . . 121.1(3) ?
C16B C17B H17B . . 119.5 ?
C12B C17B H17B . . 119.5 ?
C23B C18B C19B . . 117.7(3) ?
C23B C18B C1B . . 123.4(3) ?
C19B C18B C1B . . 118.9(2) ?
C18B C19B C20B . . 121.1(3) ?
C18B C19B H19B . . 119.5 ?
C20B C19B H19B . . 119.5 ?
C21B C20B C19B . . 120.6(3) ?
C21B C20B H20B . . 119.7 ?
C19B C20B H20B . . 119.7 ?
C20B C21B C22B . . 119.3(3) ?
C20B C21B H21B . . 120.4 ?
C22B C21B H21B . . 120.4 ?
C21B C22B C23B . . 119.7(3) ?
C21B C22B H22B . . 120.1 ?
C23B C22B H22B . . 120.1 ?
C18B C23B C22B . . 121.4(3) ?
C18B C23B H23B . . 119.3 ?
C22B C23B H23B . . 119.3 ?
O1B C24B H24D . . 109.5 ?
O1B C24B H24E . . 109.5 ?
H24D C24B H24E . . 109.5 ?
O1B C24B H24F . . 109.5 ?
H24D C24B H24F . . 109.5 ?
H24E C24B H24F . . 109.5 ?
O2B C25B H25D . . 109.5 ?
O2B C25B H25E . . 109.5 ?
H25D C25B H25E . . 109.5 ?
O2B C25B H25F . . 109.5 ?
H25D C25B H25F . . 109.5 ?
H25E C25B H25F . . 109.5 ?
C27B C26B C31B . . 118.6(3) ?
C27B C26B C10B . . 121.4(3) ?
C31B C26B C10B . . 119.9(2) ?
C28B C27B C26B . . 120.5(3) ?
C28B C27B H27B . . 119.7 ?
C26B C27B H27B . . 119.7 ?
C29B C28B C27B . . 120.3(3) ?
C29B C28B H28B . . 119.8 ?
C27B C28B H28B . . 119.8 ?
C30B C29B C28B . . 119.3(3) ?
C30B C29B H29B . . 120.3 ?
C28B C29B H29B . . 120.3 ?
C29B C30B C31B . . 120.8(3) ?
C29B C30B H30B . . 119.6 ?
C31B C30B H30B . . 119.6 ?
C30B C31B C26B . . 120.5(3) ?
C30B C31B H31B . . 119.8 ?
C26B C31B H31B . . 119.8 ?
C37B C32B C33B . . 118.0(3) ?
C37B C32B C10B . . 125.2(2) ?
C33B C32B C10B . . 116.7(2) ?
C34B C33B C32B . . 121.0(3) ?
C34B C33B H33B . . 119.5 ?
C32B C33B H33B . . 119.5 ?
C35B C34B C33B . . 119.9(3) ?
C35B C34B H34B . . 120.0 ?
C33B C34B H34B . . 120.0 ?
C34B C35B C36B . . 119.9(3) ?
C34B C35B H35B . . 120.1 ?
C36B C35B H35B . . 120.1 ?
C35B C36B C37B . . 120.5(3) ?
C35B C36B H36B . . 119.8 ?
C37B C36B H36B . . 119.8 ?
C32B C37B C36B . . 120.7(3) ?
C32B C37B H37B . . 119.6 ?
C36B C37B H37B . . 119.6 ?
Si1B C38B H38D . . 109.5 ?
Si1B C38B H38E . . 109.5 ?
H38D C38B H38E . . 109.5 ?
Si1B C38B H38F . . 109.5 ?
H38D C38B H38F . . 109.5 ?
H38E C38B H38F . . 109.5 ?
Si1B C39B H39D . . 109.5 ?
Si1B C39B H39E . . 109.5 ?
H39D C39B H39E . . 109.5 ?
Si1B C39B H39F . . 109.5 ?
H39D C39B H39F . . 109.5 ?
H39E C39B H39F . . 109.5 ?
Si1B C40B H40D . . 109.5 ?
Si1B C40B H40E . . 109.5 ?
H40D C40B H40E . . 109.5 ?
Si1B C40B H40F . . 109.5 ?
H40D C40B H40F . . 109.5 ?
H40E C40B H40F . . 109.5 ?
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
Si1A O3A . 1.643(2) ?
Si1A C40A . 1.840(3) ?
Si1A C38A . 1.855(3) ?
Si1A C39A . 1.856(3) ?
O1A C4A . 1.368(3) ?
O1A C24A . 1.421(4) ?
O2A C5A . 1.364(3) ?
O2A C25A . 1.430(3) ?
O3A C10A . 1.432(3) ?
N1A C11A . 1.467(3) ?
N1A C9A . 1.472(4) ?
N1A C1A . 1.483(3) ?
C1A C2A . 1.511(4) ?
C1A C18A . 1.523(4) ?
C1A H1A . 1.0000 ?
C2A C7A . 1.376(4) ?
C2A C3A . 1.409(4) ?
C3A C4A . 1.376(4) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.400(4) ?
C5A C6A . 1.380(4) ?
C6A C7A . 1.402(4) ?
C6A H6A . 0.9500 ?
C7A C8A . 1.511(4) ?
C8A C9A . 1.528(4) ?
C8A H8A1 . 0.9900 ?
C8A H8A2 . 0.9900 ?
C9A C10A . 1.553(4) ?
C9A H9A . 1.0000 ?
C10A C26A . 1.516(4) ?
C10A C32A . 1.545(4) ?
C11A C12A . 1.500(4) ?
C11A H11A . 0.9900 ?
C11A H11B . 0.9900 ?
C12A C17A . 1.381(4) ?
C12A C13A . 1.384(4) ?
C13A C14A . 1.387(5) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.365(5) ?
C14A H14A . 0.9500 ?
C15A C16A . 1.369(4) ?
C15A H15A . 0.9500 ?
C16A C17A . 1.379(4) ?
C16A H16A . 0.9500 ?
C17A H17A . 0.9500 ?
C18A C23A . 1.376(4) ?
C18A C19A . 1.389(4) ?
C19A C20A . 1.380(4) ?
C19A H19A . 0.9500 ?
C20A C21A . 1.368(4) ?
C20A H20A . 0.9500 ?
C21A C22A . 1.380(4) ?
C21A H21A . 0.9500 ?
C22A C23A . 1.394(4) ?
C22A H22A . 0.9500 ?
C23A H23A . 0.9500 ?
C24A H24A . 0.9800 ?
C24A H24B . 0.9800 ?
C24A H24C . 0.9800 ?
C25A H25A . 0.9800 ?
C25A H25B . 0.9800 ?
C25A H25C . 0.9800 ?
C26A C31A . 1.387(4) ?
C26A C27A . 1.390(4) ?
C27A C28A . 1.385(4) ?
C27A H27A . 0.9500 ?
C28A C29A . 1.377(5) ?
C28A H28A . 0.9500 ?
C29A C30A . 1.361(5) ?
C29A H29A . 0.9500 ?
C30A C31A . 1.383(4) ?
C30A H30A . 0.9500 ?
C31A H31A . 0.9500 ?
C32A C33A . 1.386(4) ?
C32A C37A . 1.393(4) ?
C33A C34A . 1.385(4) ?
C33A H33A . 0.9500 ?
C34A C35A . 1.375(4) ?
C34A H34A . 0.9500 ?
C35A C36A . 1.392(4) ?
C35A H35A . 0.9500 ?
C36A C37A . 1.381(4) ?
C36A H36A . 0.9500 ?
C37A H37A . 0.9500 ?
C38A H38A . 0.9800 ?
C38A H38B . 0.9800 ?
C38A H38C . 0.9800 ?
C39A H39A . 0.9800 ?
C39A H39B . 0.9800 ?
C39A H39C . 0.9800 ?
C40A H40A . 0.9800 ?
C40A H40B . 0.9800 ?
C40A H40C . 0.9800 ?
Si1B O3B . 1.647(2) ?
Si1B C38B . 1.834(4) ?
Si1B C39B . 1.841(4) ?
Si1B C40B . 1.848(4) ?
O1B C4B . 1.366(3) ?
O1B C24B . 1.419(4) ?
O2B C5B . 1.367(3) ?
O2B C25B . 1.406(4) ?
O3B C10B . 1.428(3) ?
N1B C11B . 1.469(3) ?
N1B C9B . 1.472(4) ?
N1B C1B . 1.479(4) ?
C1B C2B . 1.513(4) ?
C1B C18B . 1.524(4) ?
C1B H1B . 1.0000 ?
C2B C7B . 1.384(4) ?
C2B C3B . 1.390(4) ?
C3B C4B . 1.380(4) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.401(4) ?
C5B C6B . 1.374(4) ?
C6B C7B . 1.400(4) ?
C6B H6B . 0.9500 ?
C7B C8B . 1.505(4) ?
C8B C9B . 1.526(4) ?
C8B H8B1 . 0.9900 ?
C8B H8B2 . 0.9900 ?
C9B C10B . 1.556(4) ?
C9B H9B . 1.0000 ?
C10B C26B . 1.532(4) ?
C10B C32B . 1.543(4) ?
C11B C12B . 1.507(4) ?
C11B H11C . 0.9900 ?
C11B H11D . 0.9900 ?
C12B C13B . 1.379(4) ?
C12B C17B . 1.389(4) ?
C13B C14B . 1.391(5) ?
C13B H13B . 0.9500 ?
C14B C15B . 1.366(5) ?
C14B H14B . 0.9500 ?
C15B C16B . 1.356(5) ?
C15B H15B . 0.9500 ?
C16B C17B . 1.369(5) ?
C16B H16B . 0.9500 ?
C17B H17B . 0.9500 ?
C18B C23B . 1.376(4) ?
C18B C19B . 1.380(4) ?
C19B C20B . 1.384(4) ?
C19B H19B . 0.9500 ?
C20B C21B . 1.369(5) ?
C20B H20B . 0.9500 ?
C21B C22B . 1.374(5) ?
C21B H21B . 0.9500 ?
C22B C23B . 1.395(4) ?
C22B H22B . 0.9500 ?
C23B H23B . 0.9500 ?
C24B H24D . 0.9800 ?
C24B H24E . 0.9800 ?
C24B H24F . 0.9800 ?
C25B H25D . 0.9800 ?
C25B H25E . 0.9800 ?
C25B H25F . 0.9800 ?
C26B C27B . 1.383(4) ?
C26B C31B . 1.391(4) ?
C27B C28B . 1.383(5) ?
C27B H27B . 0.9500 ?
C28B C29B . 1.378(5) ?
C28B H28B . 0.9500 ?
C29B C30B . 1.372(5) ?
C29B H29B . 0.9500 ?
C30B C31B . 1.374(4) ?
C30B H30B . 0.9500 ?
C31B H31B . 0.9500 ?
C32B C37B . 1.382(4) ?
C32B C33B . 1.398(4) ?
C33B C34B . 1.386(4) ?
C33B H33B . 0.9500 ?
C34B C35B . 1.371(4) ?
C34B H34B . 0.9500 ?
C35B C36B . 1.375(4) ?
C35B H35B . 0.9500 ?
C36B C37B . 1.385(4) ?
C36B H36B . 0.9500 ?
C37B H37B . 0.9500 ?
C38B H38D . 0.9800 ?
C38B H38E . 0.9800 ?
C38B H38F . 0.9800 ?
C39B H39D . 0.9800 ?
C39B H39E . 0.9800 ?
C39B H39F . 0.9800 ?
C40B H40D . 0.9800 ?
C40B H40E . 0.9800 ?
C40B H40F . 0.9800 ?
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
C35A H35A Cg 2_656 0.95 2.80 3.669(3) 152
C40A H40B Cg 1_555 0.98 2.71 3.540(3) 143
C40B H40D Cg 1_555 0.98 2.64 3.449(4) 140
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
C40A Si1A O3A C10A . . . . 30.2(3) ?
C38A Si1A O3A C10A . . . . 149.7(2) ?
C39A Si1A O3A C10A . . . . -92.3(3) ?
C11A N1A C1A C2A . . . . 72.9(3) ?
C9A N1A C1A C2A . . . . -53.1(3) ?
C11A N1A C1A C18A . . . . -160.1(2) ?
C9A N1A C1A C18A . . . . 74.0(3) ?
N1A C1A C2A C7A . . . . 20.3(3) ?
C18A C1A C2A C7A . . . . -104.8(3) ?
N1A C1A C2A C3A . . . . -160.8(2) ?
C18A C1A C2A C3A . . . . 74.1(3) ?
C7A C2A C3A C4A . . . . 1.0(4) ?
C1A C2A C3A C4A . . . . -177.9(2) ?
C24A O1A C4A C3A . . . . -4.8(4) ?
C24A O1A C4A C5A . . . . 175.1(2) ?
C2A C3A C4A O1A . . . . 177.0(2) ?
C2A C3A C4A C5A . . . . -2.9(4) ?
C25A O2A C5A C6A . . . . 8.1(4) ?
C25A O2A C5A C4A . . . . -172.5(2) ?
O1A C4A C5A O2A . . . . 2.9(3) ?
C3A C4A C5A O2A . . . . -177.2(2) ?
O1A C4A C5A C6A . . . . -177.7(2) ?
C3A C4A C5A C6A . . . . 2.3(4) ?
O2A C5A C6A C7A . . . . 179.6(2) ?
C4A C5A C6A C7A . . . . 0.2(4) ?
C3A C2A C7A C6A . . . . 1.4(4) ?
C1A C2A C7A C6A . . . . -179.6(2) ?
C3A C2A C7A C8A . . . . -179.2(2) ?
C1A C2A C7A C8A . . . . -0.2(4) ?
C5A C6A C7A C2A . . . . -2.0(4) ?
C5A C6A C7A C8A . . . . 178.6(2) ?
C2A C7A C8A C9A . . . . 13.2(3) ?
C6A C7A C8A C9A . . . . -167.4(2) ?
C11A N1A C9A C8A . . . . -57.8(3) ?
C1A N1A C9A C8A . . . . 67.3(3) ?
C11A N1A C9A C10A . . . . 70.9(3) ?
C1A N1A C9A C10A . . . . -163.9(2) ?
C7A C8A C9A N1A . . . . -46.8(3) ?
C7A C8A C9A C10A . . . . -175.7(2) ?
Si1A O3A C10A C26A . . . . 130.4(2) ?
Si1A O3A C10A C32A . . . . 14.4(3) ?
Si1A O3A C10A C9A . . . . -108.7(3) ?
N1A C9A C10A O3A . . . . -84.8(3) ?
C8A C9A C10A O3A . . . . 42.4(3) ?
N1A C9A C10A C26A . . . . 33.8(3) ?
C8A C9A C10A C26A . . . . 161.1(2) ?
N1A C9A C10A C32A . . . . 153.9(2) ?
C8A C9A C10A C32A . . . . -78.9(3) ?
C9A N1A C11A C12A . . . . -171.0(2) ?
C1A N1A C11A C12A . . . . 66.1(3) ?
N1A C11A C12A C17A . . . . 31.6(4) ?
N1A C11A C12A C13A . . . . -150.3(2) ?
C17A C12A C13A C14A . . . . -0.8(4) ?
C11A C12A C13A C14A . . . . -179.0(3) ?
C12A C13A C14A C15A . . . . -1.5(5) ?
C13A C14A C15A C16A . . . . 2.0(5) ?
C14A C15A C16A C17A . . . . -0.3(5) ?
C15A C16A C17A C12A . . . . -2.0(5) ?
C13A C12A C17A C16A . . . . 2.5(4) ?
C11A C12A C17A C16A . . . . -179.4(3) ?
N1A C1A C18A C23A . . . . -118.5(3) ?
C2A C1A C18A C23A . . . . 8.6(4) ?
N1A C1A C18A C19A . . . . 62.0(3) ?
C2A C1A C18A C19A . . . . -170.8(2) ?
C23A C18A C19A C20A . . . . -0.7(4) ?
C1A C18A C19A C20A . . . . 178.8(3) ?
C18A C19A C20A C21A . . . . -0.5(5) ?
C19A C20A C21A C22A . . . . 1.2(5) ?
C20A C21A C22A C23A . . . . -0.9(4) ?
C19A C18A C23A C22A . . . . 1.0(4) ?
C1A C18A C23A C22A . . . . -178.5(2) ?
C21A C22A C23A C18A . . . . -0.2(4) ?
O3A C10A C26A C31A . . . . -8.9(3) ?
C32A C10A C26A C31A . . . . 108.8(3) ?
C9A C10A C26A C31A . . . . -127.9(3) ?
O3A C10A C26A C27A . . . . 175.6(2) ?
C32A C10A C26A C27A . . . . -66.7(3) ?
C9A C10A C26A C27A . . . . 56.6(3) ?
C31A C26A C27A C28A . . . . -0.9(4) ?
C10A C26A C27A C28A . . . . 174.8(2) ?
C26A C27A C28A C29A . . . . -0.5(4) ?
C27A C28A C29A C30A . . . . 1.3(4) ?
C28A C29A C30A C31A . . . . -0.8(5) ?
C29A C30A C31A C26A . . . . -0.6(4) ?
C27A C26A C31A C30A . . . . 1.4(4) ?
C10A C26A C31A C30A . . . . -174.2(3) ?
O3A C10A C32A C33A . . . . -111.0(3) ?
C26A C10A C32A C33A . . . . 132.4(3) ?
C9A C10A C32A C33A . . . . 9.7(4) ?
O3A C10A C32A C37A . . . . 67.6(3) ?
C26A C10A C32A C37A . . . . -49.0(3) ?
C9A C10A C32A C37A . . . . -171.7(2) ?
C37A C32A C33A C34A . . . . -2.4(4) ?
C10A C32A C33A C34A . . . . 176.2(2) ?
C32A C33A C34A C35A . . . . 1.8(4) ?
C33A C34A C35A C36A . . . . -0.2(4) ?
C34A C35A C36A C37A . . . . -0.6(4) ?
C35A C36A C37A C32A . . . . -0.1(4) ?
C33A C32A C37A C36A . . . . 1.6(4) ?
C10A C32A C37A C36A . . . . -177.2(2) ?
C38B Si1B O3B C10B . . . . 138.9(3) ?
C39B Si1B O3B C10B . . . . -105.6(3) ?
C40B Si1B O3B C10B . . . . 17.3(3) ?
C11B N1B C1B C2B . . . . 73.3(3) ?
C9B N1B C1B C2B . . . . -51.7(3) ?
C11B N1B C1B C18B . . . . -157.9(2) ?
C9B N1B C1B C18B . . . . 77.1(3) ?
N1B C1B C2B C7B . . . . 17.6(3) ?
C18B C1B C2B C7B . . . . -109.7(3) ?
N1B C1B C2B C3B . . . . -162.3(2) ?
C18B C1B C2B C3B . . . . 70.5(3) ?
C7B C2B C3B C4B . . . . -1.2(4) ?
C1B C2B C3B C4B . . . . 178.7(2) ?
C24B O1B C4B C3B . . . . -9.8(4) ?
C24B O1B C4B C5B . . . . 170.9(2) ?
C2B C3B C4B O1B . . . . 177.9(2) ?
C2B C3B C4B C5B . . . . -2.8(4) ?
C25B O2B C5B C6B . . . . 0.9(4) ?
C25B O2B C5B C4B . . . . -179.7(3) ?
O1B C4B C5B O2B . . . . 3.7(4) ?
C3B C4B C5B O2B . . . . -175.7(2) ?
O1B C4B C5B C6B . . . . -176.9(2) ?
C3B C4B C5B C6B . . . . 3.8(4) ?
O2B C5B C6B C7B . . . . 178.6(2) ?
C4B C5B C6B C7B . . . . -0.9(4) ?
C3B C2B C7B C6B . . . . 4.2(4) ?
C1B C2B C7B C6B . . . . -175.7(2) ?
C3B C2B C7B C8B . . . . -177.2(2) ?
C1B C2B C7B C8B . . . . 2.9(4) ?
C5B C6B C7B C2B . . . . -3.2(4) ?
C5B C6B C7B C8B . . . . 178.2(3) ?
C2B C7B C8B C9B . . . . 11.4(4) ?
C6B C7B C8B C9B . . . . -170.0(2) ?
C11B N1B C9B C8B . . . . -56.9(3) ?
C1B N1B C9B C8B . . . . 67.8(3) ?
C11B N1B C9B C10B . . . . 71.3(3) ?
C1B N1B C9B C10B . . . . -163.9(2) ?
C7B C8B C9B N1B . . . . -46.9(3) ?
C7B C8B C9B C10B . . . . -176.0(2) ?
Si1B O3B C10B C26B . . . . 137.0(2) ?
Si1B O3B C10B C32B . . . . 20.3(3) ?
Si1B O3B C10B C9B . . . . -103.0(3) ?
N1B C9B C10B O3B . . . . -81.1(3) ?
C8B C9B C10B O3B . . . . 46.5(3) ?
N1B C9B C10B C26B . . . . 37.7(3) ?
C8B C9B C10B C26B . . . . 165.3(2) ?
N1B C9B C10B C32B . . . . 157.9(2) ?
C8B C9B C10B C32B . . . . -74.5(3) ?
C9B N1B C11B C12B . . . . -171.9(2) ?
C1B N1B C11B C12B . . . . 65.8(3) ?
N1B C11B C12B C13B . . . . 29.3(4) ?
N1B C11B C12B C17B . . . . -152.6(3) ?
C17B C12B C13B C14B . . . . 2.3(5) ?
C11B C12B C13B C14B . . . . -179.6(3) ?
C12B C13B C14B C15B . . . . -2.8(5) ?
C13B C14B C15B C16B . . . . 0.8(6) ?
C14B C15B C16B C17B . . . . 1.5(6) ?
C15B C16B C17B C12B . . . . -1.9(5) ?
C13B C12B C17B C16B . . . . 0.0(5) ?
C11B C12B C17B C16B . . . . -178.2(3) ?
N1B C1B C18B C23B . . . . -115.4(3) ?
C2B C1B C18B C23B . . . . 13.3(4) ?
N1B C1B C18B C19B . . . . 66.7(3) ?
C2B C1B C18B C19B . . . . -164.6(3) ?
C23B C18B C19B C20B . . . . -3.7(5) ?
C1B C18B C19B C20B . . . . 174.3(3) ?
C18B C19B C20B C21B . . . . 1.8(5) ?
C19B C20B C21B C22B . . . . 1.7(5) ?
C20B C21B C22B C23B . . . . -3.1(5) ?
C19B C18B C23B C22B . . . . 2.3(4) ?
C1B C18B C23B C22B . . . . -175.6(3) ?
C21B C22B C23B C18B . . . . 1.1(5) ?
O3B C10B C26B C27B . . . . -4.4(4) ?
C32B C10B C26B C27B . . . . 113.0(3) ?
C9B C10B C26B C27B . . . . -123.8(3) ?
O3B C10B C26B C31B . . . . -179.7(2) ?
C32B C10B C26B C31B . . . . -62.3(3) ?
C9B C10B C26B C31B . . . . 60.9(3) ?
C31B C26B C27B C28B . . . . -0.3(5) ?
C10B C26B C27B C28B . . . . -175.6(3) ?
C26B C27B C28B C29B . . . . 1.0(5) ?
C27B C28B C29B C30B . . . . -1.4(5) ?
C28B C29B C30B C31B . . . . 1.1(5) ?
C29B C30B C31B C26B . . . . -0.3(4) ?
C27B C26B C31B C30B . . . . -0.1(4) ?
C10B C26B C31B C30B . . . . 175.3(3) ?
O3B C10B C32B C37B . . . . -119.0(3) ?
C26B C10B C32B C37B . . . . 123.8(3) ?
C9B C10B C32B C37B . . . . 2.1(4) ?
O3B C10B C32B C33B . . . . 59.9(3) ?
C26B C10B C32B C33B . . . . -57.2(3) ?
C9B C10B C32B C33B . . . . -178.9(2) ?
C37B C32B C33B C34B . . . . 1.2(4) ?
C10B C32B C33B C34B . . . . -177.8(2) ?
C32B C33B C34B C35B . . . . 0.4(4) ?
C33B C34B C35B C36B . . . . -1.3(4) ?
C34B C35B C36B C37B . . . . 0.6(5) ?
C33B C32B C37B C36B . . . . -2.0(4) ?
C10B C32B C37B C36B . . . . 177.0(3) ?
C35B C36B C37B C32B . . . . 1.1(4) ?
