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#$Date: 2022-08-06 22:37:59 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/74/1567434.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_1567434
loop_
_publ_author_name
'Seidel, Anne'
'Weigel, Mareike'
'Ehrlich, Lisa'
'Gericke, Robert'
'Brendler, Erica'
'Wagler, Jörg'
_publ_section_title
;
 Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX),
 Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra-
 and Intermolecular Ligand Exchange in Solution
;
_journal_issue                   8
_journal_name_full               Crystals
_journal_page_first              1054
_journal_paper_doi               10.3390/cryst12081054
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C22 H18 N2 O2 Si'
_chemical_formula_sum            'C22 H18 N2 O2 Si'
_chemical_formula_weight         370.47
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                88.692(3)
_cell_angle_beta                 88.561(3)
_cell_angle_gamma                81.453(3)
_cell_formula_units_Z            3
_cell_length_a                   6.1626(2)
_cell_length_b                   8.8822(3)
_cell_length_c                   26.4639(9)
_cell_measurement_reflns_used    65483
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.76
_cell_volume                     1431.76(8)
_computing_molecular_graphics    ShelXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48444
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.759
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9450
_exptl_absorpt_correction_T_min  0.9231
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       piece
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 5458 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         13251
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0389
_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)+(0.0536P)²+0.3504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                12147
_reflns_number_total             13251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file
CIFs_all-in-one_SeidelWeigelEhrlichGerickeBrendlerWagler_pyOpyS-silanes.cif
_cod_data_source_block           as-002d_01
_cod_database_code               1567434
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.945
loop_
_space_group_symop_operation_xyz
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.6943(3) 0.8004(2) 0.82926(6) 0.03601(19) Uani 0.930(2) 1 d D . P A 1
O1 O 0.9258(4) 0.6808(3) 0.83480(9) 0.0393(4) Uani 0.930(2) 1 d D . P A 1
N1 N 0.7739(5) 0.4911(4) 0.87610(12) 0.0444(6) Uani 0.930(2) 1 d . . P A 1
C1 C 0.9506(6) 0.5400(4) 0.85751(11) 0.0344(6) Uani 0.930(2) 1 d D . P A 1
C2 C 1.1626(6) 0.4578(4) 0.85895(13) 0.0404(6) Uani 0.930(2) 1 d . . P A 1
H2 H 1.2849 0.4983 0.8445 0.048 Uiso 0.930(2) 1 calc R U P A 1
C3 C 1.1869(7) 0.3161(4) 0.88207(15) 0.0485(7) Uani 0.930(2) 1 d . . P A 1
H3 H 1.3274 0.2556 0.8838 0.058 Uiso 0.930(2) 1 calc R U P A 1
C4 C 1.0043(7) 0.2632(4) 0.90271(17) 0.0535(9) Uani 0.930(2) 1 d . . P A 1
H4 H 1.0174 0.1666 0.9194 0.064 Uiso 0.930(2) 1 calc R U P A 1
C5 C 0.8024(7) 0.3525(5) 0.89874(16) 0.0517(9) Uani 0.930(2) 1 d . . P A 1
H5 H 0.6773 0.3144 0.9127 0.062 Uiso 0.930(2) 1 calc R U P A 1
O2 O 0.5039(4) 0.7289(3) 0.79851(8) 0.0414(4) Uani 0.930(2) 1 d D . P A 1
N2 N 0.7185(10) 0.6702(7) 0.72790(16) 0.0491(8) Uani 0.930(2) 1 d . . P A 1
C6 C 0.5293(11) 0.6685(8) 0.75147(15) 0.0393(6) Uani 0.930(2) 1 d D . P A 1
C7 C 0.3521(7) 0.6090(6) 0.73208(16) 0.0476(9) Uani 0.930(2) 1 d . . P A 1
H7 H 0.2166 0.6131 0.7503 0.057 Uiso 0.930(2) 1 calc R U P A 1
C8 C 0.3839(8) 0.5434(6) 0.68474(17) 0.0587(10) Uani 0.930(2) 1 d . . P A 1
H8 H 0.2704 0.4984 0.6701 0.070 Uiso 0.930(2) 1 calc R U P A 1
C9 C 0.5792(8) 0.5441(7) 0.65954(16) 0.0612(12) Uani 0.930(2) 1 d . . P A 1
H9 H 0.6037 0.4997 0.6272 0.073 Uiso 0.930(2) 1 calc R U P A 1
C10 C 0.7392(8) 0.6097(8) 0.68147(17) 0.0599(11) Uani 0.930(2) 1 d . . P A 1
H10 H 0.8726 0.6128 0.6630 0.072 Uiso 0.930(2) 1 calc R U P A 1
C11 C 0.5563(7) 0.8573(4) 0.89106(12) 0.0385(6) Uani 0.930(2) 1 d D . P A 1
C12 C 0.3569(7) 0.8177(7) 0.90792(18) 0.0471(7) Uani 0.930(2) 1 d . . P A 1
H12 H 0.2826 0.7564 0.8874 0.056 Uiso 0.930(2) 1 calc R U P A 1
C13 C 0.2632(8) 0.8660(7) 0.95440(18) 0.0554(10) Uani 0.930(2) 1 d . . P A 1
H13 H 0.1283 0.8357 0.9656 0.066 Uiso 0.930(2) 1 calc R U P A 1
C14 C 0.3668(10) 0.9576(7) 0.98393(17) 0.0590(12) Uani 0.930(2) 1 d . . P A 1
H14 H 0.3036 0.9913 1.0156 0.071 Uiso 0.930(2) 1 calc R U P A 1
C15 C 0.5632(12) 1.0005(6) 0.96737(18) 0.0655(12) Uani 0.930(2) 1 d . . P A 1
H15 H 0.6349 1.0645 0.9875 0.079 Uiso 0.930(2) 1 calc R U P A 1
C16 C 0.6550(9) 0.9504(5) 0.92165(15) 0.0522(8) Uani 0.930(2) 1 d . . P A 1
H16 H 0.7904 0.9808 0.9108 0.063 Uiso 0.930(2) 1 calc R U P A 1
C17 C 0.7845(6) 0.9718(4) 0.79773(11) 0.0374(6) Uani 0.930(2) 1 d D . P A 1
C18 C 0.6356(7) 1.1061(4) 0.79587(14) 0.0505(9) Uani 0.930(2) 1 d . . P A 1
H18 H 0.4906 1.1071 0.8091 0.061 Uiso 0.930(2) 1 calc R U P A 1
C19 C 0.6974(9) 1.2384(4) 0.77491(18) 0.0647(12) Uani 0.930(2) 1 d . . P A 1
H19 H 0.5940 1.3291 0.7740 0.078 Uiso 0.930(2) 1 calc R U P A 1
C20 C 0.9032(9) 1.2405(5) 0.75564(16) 0.0616(11) Uani 0.930(2) 1 d . . P A 1
H20 H 0.9437 1.3321 0.7417 0.074 Uiso 0.930(2) 1 calc R U P A 1
C21 C 1.0520(8) 1.1096(6) 0.75654(17) 0.0623(10) Uani 0.930(2) 1 d . . P A 1
H21 H 1.1952 1.1098 0.7424 0.075 Uiso 0.930(2) 1 calc R U P A 1
C22 C 0.9944(6) 0.9758(4) 0.77810(15) 0.0498(8) Uani 0.930(2) 1 d . . P A 1
H22 H 1.1002 0.8864 0.7793 0.060 Uiso 0.930(2) 1 calc R U P A 1
Si1A Si 0.6966(13) 0.7492(12) 0.8392(3) 0.03601(19) Uani 0.070(2) 1 d D . P A 2
O1A O 0.896(3) 0.841(2) 0.8175(10) 0.0393(4) Uani 0.070(2) 1 d D . P A 2
N1A N 0.685(5) 1.061(3) 0.7955(13) 0.0393(4) Uani 0.070(2) 1 d G . P A 2
C1A C 0.897(6) 0.981(2) 0.7958(12) 0.0393(4) Uani 0.070(2) 1 d DG . P A 2
C2A C 1.071(4) 1.048(3) 0.7751(12) 0.0393(4) Uani 0.070(2) 1 d G . P A 2
H2A H 1.2154 0.9932 0.7753 0.047 Uiso 0.070(2) 1 calc R U P A 2
C3A C 1.032(5) 1.194(3) 0.7540(11) 0.0393(4) Uani 0.070(2) 1 d G . P A 2
H3A H 1.1508 1.2390 0.7398 0.047 Uiso 0.070(2) 1 calc R U P A 2
C4A C 0.820(5) 1.274(2) 0.7536(14) 0.0393(4) Uani 0.070(2) 1 d G . P A 2
H4A H 0.7942 1.3733 0.7392 0.047 Uiso 0.070(2) 1 calc R U P A 2
C5A C 0.647(4) 1.207(3) 0.7744(15) 0.0393(4) Uani 0.070(2) 1 d G . P A 2
H5A H 0.5022 1.2619 0.7741 0.047 Uiso 0.070(2) 1 calc R U P A 2
O2A O 0.5039(4) 0.7289(3) 0.79851(8) 0.0414(4) Uani 0.070(2) 1 d D . P A 2
N2A N 0.734(10) 0.691(8) 0.7275(14) 0.0491(8) Uani 0.070(2) 1 d G . P A 2
C6A C 0.534(11) 0.674(9) 0.7507(12) 0.0393(6) Uani 0.070(2) 1 d DG . P A 2
C7A C 0.393(9) 0.589(8) 0.7279(15) 0.0476(9) Uani 0.070(2) 1 d G . P A 2
H7A H 0.2563 0.5774 0.7438 0.057 Uiso 0.070(2) 1 calc R U P A 2
C8A C 0.452(9) 0.521(7) 0.6819(17) 0.0587(10) Uani 0.070(2) 1 d DG . P A 2
H8A H 0.3563 0.4622 0.6663 0.070 Uiso 0.070(2) 1 calc R U P A 2
C9A C 0.652(9) 0.538(8) 0.6587(15) 0.0612(12) Uani 0.070(2) 1 d G . P A 2
H9A H 0.6930 0.4908 0.6272 0.073 Uiso 0.070(2) 1 calc R U P A 2
C10A C 0.793(9) 0.623(9) 0.6815(14) 0.0599(11) Uani 0.070(2) 1 d DG . P A 2
H10A H 0.9296 0.6345 0.6656 0.072 Uiso 0.070(2) 1 calc R U P A 2
C11A C 0.547(4) 0.835(3) 0.8964(6) 0.0385(6) Uani 0.070(2) 1 d DG . P A 2
C12A C 0.334(5) 0.808(7) 0.9075(14) 0.0471(7) Uani 0.070(2) 1 d DG . P A 2
H12A H 0.2648 0.7466 0.8861 0.056 Uiso 0.070(2) 1 calc R U P A 2
C13A C 0.223(8) 0.872(8) 0.9501(17) 0.0554(10) Uani 0.070(2) 1 d G . P A 2
H13A H 0.0776 0.8539 0.9577 0.066 Uiso 0.070(2) 1 calc R U P A 2
C14A C 0.325(11) 0.962(7) 0.9815(14) 0.0590(12) Uani 0.070(2) 1 d G . P A 2
H14A H 0.2487 1.0060 1.0105 0.071 Uiso 0.070(2) 1 calc R U P A 2
C15A C 0.537(11) 0.989(5) 0.9703(12) 0.0655(12) Uani 0.070(2) 1 d G . P A 2
H15A H 0.6069 1.0508 0.9918 0.079 Uiso 0.070(2) 1 calc R U P A 2
C16A C 0.649(8) 0.925(4) 0.9278(9) 0.0522(8) Uani 0.070(2) 1 d DG . P A 2
H16A H 0.7941 0.9435 0.9202 0.063 Uiso 0.070(2) 1 calc R U P A 2
C17A C 0.853(5) 0.562(2) 0.8595(11) 0.03601(19) Uani 0.070(2) 1 d DG . P A 2
C18A C 1.073(5) 0.520(3) 0.8459(10) 0.03601(19) Uani 0.070(2) 1 d G . P A 2
H18A H 1.1459 0.5866 0.8251 0.043 Uiso 0.070(2) 1 calc R U P A 2
C19A C 1.186(3) 0.382(3) 0.8626(12) 0.03601(19) Uani 0.070(2) 1 d G . P A 2
H19A H 1.3359 0.3533 0.8533 0.043 Uiso 0.070(2) 1 calc R U P A 2
C20A C 1.079(6) 0.285(2) 0.8930(13) 0.03601(19) Uani 0.070(2) 1 d G . P A 2
H20A H 1.1561 0.1900 0.9045 0.043 Uiso 0.070(2) 1 calc R U P A 2
C21A C 0.859(6) 0.326(3) 0.9066(12) 0.03601(19) Uani 0.070(2) 1 d G . P A 2
H21A H 0.7863 0.2601 0.9274 0.043 Uiso 0.070(2) 1 calc R U P A 2
C22A C 0.746(4) 0.465(4) 0.8899(13) 0.03601(19) Uani 0.070(2) 1 d G . P A 2
H22A H 0.5963 0.4934 0.8992 0.043 Uiso 0.070(2) 1 calc R U P A 2
Si2 Si 0.3344(3) 0.2181(2) 0.49812(6) 0.0358(2) Uani 0.8810(18) 1 d D . P B 1
O3 O 0.0983(4) 0.3332(3) 0.50380(10) 0.0397(5) Uani 0.8810(18) 1 d D . P B 1
N3 N 0.2367(6) 0.5281(4) 0.54118(14) 0.0406(7) Uani 0.8810(18) 1 d . . P B 1
C23 C 0.0657(6) 0.4742(4) 0.52383(12) 0.0327(6) Uani 0.8810(18) 1 d D . P B 1
C24 C -0.1480(6) 0.5527(5) 0.52456(14) 0.0398(7) Uani 0.8810(18) 1 d . . P B 1
H24 H -0.2662 0.5094 0.5114 0.048 Uiso 0.8810(18) 1 calc R U P B 1
C25 C -0.1807(7) 0.6958(5) 0.54525(17) 0.0474(8) Uani 0.8810(18) 1 d . . P B 1
H25 H -0.3239 0.7527 0.5470 0.057 Uiso 0.8810(18) 1 calc R U P B 1
C26 C -0.0046(8) 0.7556(5) 0.56329(17) 0.0474(9) Uani 0.8810(18) 1 d . . P B 1
H26 H -0.0234 0.8547 0.5770 0.057 Uiso 0.8810(18) 1 calc R U P B 1
C27 C 0.2007(8) 0.6676(5) 0.56093(19) 0.0484(9) Uani 0.8810(18) 1 d . . P B 1
H27 H 0.3218 0.7081 0.5739 0.058 Uiso 0.8810(18) 1 calc R U P B 1
O4 O 0.5283(4) 0.2943(3) 0.46702(9) 0.0425(4) Uani 0.8810(18) 1 d D . P B 1
N4 N 0.3275(11) 0.3587(10) 0.39666(19) 0.0516(10) Uani 0.8810(18) 1 d . . P B 1
C28 C 0.5137(12) 0.3566(8) 0.41930(14) 0.0408(10) Uani 0.8810(18) 1 d D . P B 1
C29 C 0.6984(9) 0.4117(6) 0.39886(17) 0.0509(10) Uani 0.8810(18) 1 d . . P B 1
H29 H 0.8306 0.4059 0.4170 0.061 Uiso 0.8810(18) 1 calc R U P B 1
C30 C 0.6777(10) 0.4746(7) 0.35107(19) 0.0697(15) Uani 0.8810(18) 1 d . . P B 1
H30 H 0.7963 0.5171 0.3357 0.084 Uiso 0.8810(18) 1 calc R U P B 1
C31 C 0.4882(10) 0.4766(8) 0.32555(18) 0.0746(18) Uani 0.8810(18) 1 d . . P B 1
H31 H 0.4736 0.5195 0.2924 0.090 Uiso 0.8810(18) 1 calc R U P B 1
C32 C 0.3192(9) 0.4157(9) 0.3486(2) 0.0660(14) Uani 0.8810(18) 1 d . . P B 1
H32 H 0.1898 0.4131 0.3301 0.079 Uiso 0.8810(18) 1 calc R U P B 1
C33 C 0.4632(7) 0.1542(5) 0.55996(12) 0.0370(6) Uani 0.8810(18) 1 d D . P B 1
C34 C 0.3547(8) 0.0581(5) 0.59047(15) 0.0506(9) Uani 0.8810(18) 1 d . . P B 1
H34 H 0.2208 0.0297 0.5797 0.061 Uiso 0.8810(18) 1 calc R U P B 1
C35 C 0.4412(11) 0.0033(6) 0.63652(17) 0.0632(13) Uani 0.8810(18) 1 d . . P B 1
H35 H 0.3674 -0.0645 0.6565 0.076 Uiso 0.8810(18) 1 calc R U P B 1
C36 C 0.6300(13) 0.0452(8) 0.6535(2) 0.0585(11) Uani 0.8810(18) 1 d . . P B 1
H36 H 0.6845 0.0098 0.6855 0.070 Uiso 0.8810(18) 1 calc R U P B 1
C37 C 0.7414(11) 0.1391(8) 0.6239(2) 0.0559(13) Uani 0.8810(18) 1 d . . P B 1
H37 H 0.8741 0.1679 0.6353 0.067 Uiso 0.8810(18) 1 calc R U P B 1
C38 C 0.6576(9) 0.1921(8) 0.5769(2) 0.0508(8) Uani 0.8810(18) 1 d . . P B 1
H38 H 0.7364 0.2553 0.5563 0.061 Uiso 0.8810(18) 1 calc R U P B 1
C39 C 0.2585(6) 0.0492(4) 0.46589(12) 0.0371(6) Uani 0.8810(18) 1 d D . P B 1
C40 C 0.0533(7) 0.0417(5) 0.44657(16) 0.0479(8) Uani 0.8810(18) 1 d . . P B 1
H40 H -0.0582 0.1277 0.4486 0.057 Uiso 0.8810(18) 1 calc R U P B 1
C41 C 0.0087(9) -0.0913(6) 0.42407(19) 0.0617(11) Uani 0.8810(18) 1 d . . P B 1
H41 H -0.1320 -0.0946 0.4106 0.074 Uiso 0.8810(18) 1 calc R U P B 1
C42 C 0.1680(10) -0.2169(6) 0.4214(2) 0.0624(13) Uani 0.8810(18) 1 d . . P B 1
H42 H 0.1372 -0.3073 0.4064 0.075 Uiso 0.8810(18) 1 calc R U P B 1
C43 C 0.3682(11) -0.2116(6) 0.4402(3) 0.0648(14) Uani 0.8810(18) 1 d . . P B 1
H43 H 0.4779 -0.2987 0.4382 0.078 Uiso 0.8810(18) 1 calc R U P B 1
C44 C 0.4161(8) -0.0804(5) 0.46241(19) 0.0491(10) Uani 0.8810(18) 1 d . . P B 1
H44 H 0.5581 -0.0790 0.4754 0.059 Uiso 0.8810(18) 1 calc R U P B 1
Si2A Si 0.3207(9) 0.2643(8) 0.5047(3) 0.0358(2) Uani 0.1190(18) 1 d D . P B 2
O3A O 0.1277(18) 0.1733(13) 0.4831(6) 0.0397(5) Uani 0.1190(18) 1 d D . P B 2
N3A N 0.356(3) -0.048(2) 0.4599(9) 0.041(3) Uani 0.1190(18) 1 d G . P B 2
C23A C 0.147(4) 0.0363(15) 0.4605(8) 0.041(3) Uani 0.1190(18) 1 d DG . P B 2
C24A C -0.027(3) -0.023(2) 0.4400(8) 0.041(3) Uani 0.1190(18) 1 d G . P B 2
H24A H -0.1701 0.0344 0.4405 0.050 Uiso 0.1190(18) 1 calc R U P B 2
C25A C 0.008(3) -0.167(2) 0.4188(8) 0.041(3) Uani 0.1190(18) 1 d G . P B 2
H25A H -0.1109 -0.2073 0.4048 0.050 Uiso 0.1190(18) 1 calc R U P B 2
C26A C 0.217(4) -0.2509(17) 0.4182(11) 0.041(3) Uani 0.1190(18) 1 d G . P B 2
H26A H 0.2410 -0.3491 0.4037 0.050 Uiso 0.1190(18) 1 calc R U P B 2
C27A C 0.391(3) -0.192(2) 0.4387(12) 0.041(3) Uani 0.1190(18) 1 d G . P B 2
H27A H 0.5337 -0.2490 0.4383 0.050 Uiso 0.1190(18) 1 calc R U P B 2
O4A O 0.5283(4) 0.2943(3) 0.46702(9) 0.0425(4) Uani 0.1190(18) 1 d D . P B 2
N4A N 0.300(7) 0.342(7) 0.3964(10) 0.0516(10) Uani 0.1190(18) 1 d G . P B 2
C28A C 0.505(8) 0.338(6) 0.4173(7) 0.0408(10) Uani 0.1190(18) 1 d DG . P B 2
C29A C 0.676(6) 0.385(5) 0.3888(10) 0.0509(10) Uani 0.1190(18) 1 d G . P B 2
H29A H 0.8163 0.3816 0.4031 0.061 Uiso 0.1190(18) 1 calc R U P B 2
C30A C 0.641(6) 0.436(5) 0.3392(9) 0.0697(15) Uani 0.1190(18) 1 d G . P B 2
H30A H 0.7582 0.4684 0.3197 0.084 Uiso 0.1190(18) 1 calc R U P B 2
C31A C 0.436(7) 0.441(6) 0.3182(7) 0.0746(18) Uani 0.1190(18) 1 d G . P B 2
H31A H 0.4123 0.4761 0.2844 0.090 Uiso 0.1190(18) 1 calc R U P B 2
C32A C 0.265(6) 0.394(6) 0.3468(11) 0.0660(14) Uani 0.1190(18) 1 d G . P B 2
H32A H 0.1245 0.3969 0.3325 0.079 Uiso 0.1190(18) 1 calc R U P B 2
C33A C 0.436(3) 0.173(2) 0.5648(5) 0.0370(6) Uani 0.1190(18) 1 d DG . P B 2
C34A C 0.305(5) 0.097(3) 0.5972(6) 0.0506(9) Uani 0.1190(18) 1 d DG . P B 2
H34A H 0.1576 0.0924 0.5890 0.061 Uiso 0.1190(18) 1 calc R U P B 2
C35A C 0.391(7) 0.030(4) 0.6417(7) 0.0632(13) Uani 0.1190(18) 1 d G . P B 2
H35A H 0.3017 -0.0218 0.6639 0.076 Uiso 0.1190(18) 1 calc R U P B 2
C36A C 0.607(8) 0.037(5) 0.6538(10) 0.0585(11) Uani 0.1190(18) 1 d G . P B 2
H36A H 0.6659 -0.0093 0.6842 0.070 Uiso 0.1190(18) 1 calc R U P B 2
C37A C 0.738(6) 0.112(6) 0.6213(14) 0.0559(13) Uani 0.1190(18) 1 d G . P B 2
H37A H 0.8860 0.1175 0.6296 0.067 Uiso 0.1190(18) 1 calc R U P B 2
C38A C 0.653(4) 0.180(5) 0.5768(12) 0.0508(8) Uani 0.1190(18) 1 d DG . P B 2
H38A H 0.7419 0.2316 0.5547 0.061 Uiso 0.1190(18) 1 calc R U P B 2
C39A C 0.168(4) 0.4525(15) 0.5240(8) 0.042(3) Uani 0.1190(18) 1 d DG . P B 2
C40A C -0.052(4) 0.4879(18) 0.5120(7) 0.042(3) Uani 0.1190(18) 1 d G . P B 2
H40A H -0.1208 0.4175 0.4939 0.050 Uiso 0.1190(18) 1 calc R U P B 2
C41A C -0.171(2) 0.626(2) 0.5263(8) 0.042(3) Uani 0.1190(18) 1 d G . P B 2
H41A H -0.3215 0.6504 0.5180 0.050 Uiso 0.1190(18) 1 calc R U P B 2
C42A C -0.070(4) 0.7292(16) 0.5527(9) 0.042(3) Uani 0.1190(18) 1 d G . P B 2
H42A H -0.1516 0.8237 0.5625 0.050 Uiso 0.1190(18) 1 calc R U P B 2
C43A C 0.150(4) 0.694(2) 0.5648(10) 0.042(3) Uani 0.1190(18) 1 d G . P B 2
H43A H 0.2190 0.7642 0.5828 0.050 Uiso 0.1190(18) 1 calc R U P B 2
C44A C 0.269(3) 0.556(3) 0.5504(10) 0.042(3) Uani 0.1190(18) 1 d G . P B 2
H44A H 0.4197 0.5313 0.5587 0.050 Uiso 0.1190(18) 1 calc R U P B 2
Si3 Si 0.6663(3) 0.2835(2) 0.15282(6) 0.0341(2) Uani 0.8810(18) 1 d D . P B 1
O5 O 0.4715(4) 0.2078(3) 0.18404(9) 0.0389(4) Uani 0.8810(18) 1 d D . P B 1
N5 N 0.6753(8) 0.1475(5) 0.25468(15) 0.0473(9) Uani 0.8810(18) 1 d . . P B 1
C45 C 0.4884(10) 0.1460(7) 0.23156(13) 0.0394(6) Uani 0.8810(18) 1 d D . P B 1
C46 C 0.3063(8) 0.0877(5) 0.25225(16) 0.0474(9) Uani 0.8810(18) 1 d . . P B 1
H46 H 0.1742 0.0921 0.2341 0.057 Uiso 0.8810(18) 1 calc R U P B 1
C47 C 0.3273(10) 0.0238(6) 0.30003(19) 0.0689(16) Uani 0.8810(18) 1 d . . P B 1
H47 H 0.2115 -0.0222 0.3152 0.083 Uiso 0.8810(18) 1 calc R U P B 1
C48 C 0.5191(13) 0.0273(11) 0.3257(2) 0.0821(15) Uani 0.8810(18) 1 d . . P B 1
H48 H 0.5352 -0.0132 0.3591 0.099 Uiso 0.8810(18) 1 calc R U P B 1
C49 C 0.6868(9) 0.0905(7) 0.30190(19) 0.0658(14) Uani 0.8810(18) 1 d . . P B 1
H49 H 0.8171 0.0937 0.3200 0.079 Uiso 0.8810(18) 1 calc R U P B 1
O6 O 0.9018(4) 0.1676(3) 0.14741(10) 0.0383(5) Uani 0.8810(18) 1 d D . P B 1
N6 N 0.7599(6) -0.0199(4) 0.10700(14) 0.0433(7) Uani 0.8810(18) 1 d . . P B 1
C50 C 0.9324(7) 0.0278(4) 0.12586(13) 0.0343(6) Uani 0.8810(18) 1 d D . P B 1
C51 C 1.1439(6) -0.0533(5) 0.12483(14) 0.0401(7) Uani 0.8810(18) 1 d . . P B 1
H51 H 1.2631 -0.0132 0.1389 0.048 Uiso 0.8810(18) 1 calc R U P B 1
C52 C 1.1737(7) -0.1933(5) 0.10274(18) 0.0490(8) Uani 0.8810(18) 1 d . . P B 1
H52 H 1.3146 -0.2536 0.1017 0.059 Uiso 0.8810(18) 1 calc R U P B 1
C53 C 0.9947(8) -0.2458(5) 0.08197(19) 0.0527(10) Uani 0.8810(18) 1 d . . P B 1
H53 H 1.0116 -0.3412 0.0657 0.063 Uiso 0.8810(18) 1 calc R U P B 1
C54 C 0.7940(8) -0.1572(6) 0.08541(19) 0.0517(10) Uani 0.8810(18) 1 d . . P B 1
H54 H 0.6717 -0.1947 0.0718 0.062 Uiso 0.8810(18) 1 calc R U P B 1
C55 C 0.7440(7) 0.4532(4) 0.18474(13) 0.0369(7) Uani 0.8810(18) 1 d D . P B 1
C56 C 0.9480(8) 0.4598(5) 0.20424(17) 0.0509(9) Uani 0.8810(18) 1 d . . P B 1
H56 H 1.0588 0.3733 0.2026 0.061 Uiso 0.8810(18) 1 calc R U P B 1
C57 C 0.9922(9) 0.5926(6) 0.22626(19) 0.0627(11) Uani 0.8810(18) 1 d . . P B 1
H57 H 1.1318 0.5953 0.2404 0.075 Uiso 0.8810(18) 1 calc R U P B 1
C58 C 0.8359(13) 0.7191(6) 0.2277(2) 0.0674(15) Uani 0.8810(18) 1 d . . P B 1
H58 H 0.8673 0.8102 0.2421 0.081 Uiso 0.8810(18) 1 calc R U P B 1
C59 C 0.6324(12) 0.7133(6) 0.2080(2) 0.0661(16) Uani 0.8810(18) 1 d . . P B 1
H59 H 0.5225 0.8004 0.2092 0.079 Uiso 0.8810(18) 1 calc R U P B 1
C60 C 0.5875(9) 0.5821(6) 0.1866(2) 0.0507(10) Uani 0.8810(18) 1 d . . P B 1
H60 H 0.4471 0.5799 0.1728 0.061 Uiso 0.8810(18) 1 calc R U P B 1
C61 C 0.5392(8) 0.3482(4) 0.09149(13) 0.0342(6) Uani 0.8810(18) 1 d D . P B 1
C62 C 0.6407(8) 0.4474(5) 0.06054(17) 0.0464(9) Uani 0.8810(18) 1 d . . P B 1
H62 H 0.7741 0.4775 0.0710 0.056 Uiso 0.8810(18) 1 calc R U P B 1
C63 C 0.5519(9) 0.5039(6) 0.01468(19) 0.0593(12) Uani 0.8810(18) 1 d . . P B 1
H63 H 0.6227 0.5729 -0.0054 0.071 Uiso 0.8810(18) 1 calc R U P B 1
C64 C 0.3602(9) 0.4586(6) -0.00119(17) 0.0549(13) Uani 0.8810(18) 1 d . . P B 1
H64 H 0.3001 0.4948 -0.0327 0.066 Uiso 0.8810(18) 1 calc R U P B 1
C65 C 0.2563(9) 0.3609(6) 0.0288(2) 0.0523(10) Uani 0.8810(18) 1 d . . P B 1
H65 H 0.1238 0.3305 0.0179 0.063 Uiso 0.8810(18) 1 calc R U P B 1
C66 C 0.3441(9) 0.3063(6) 0.07489(19) 0.0446(7) Uani 0.8810(18) 1 d . . P B 1
H66 H 0.2700 0.2397 0.0953 0.053 Uiso 0.8810(18) 1 calc R U P B 1
Si3A Si 0.6737(9) 0.2368(7) 0.1444(2) 0.0341(2) Uani 0.1190(18) 1 d D . P B 2
O5A O 0.4715(4) 0.2078(3) 0.18404(9) 0.0389(4) Uani 0.1190(18) 1 d D . P B 2
N5A N 0.691(5) 0.111(4) 0.2521(8) 0.0473(9) Uani 0.1190(18) 1 d G . P B 2
C45A C 0.483(5) 0.155(5) 0.2327(5) 0.0394(6) Uani 0.1190(18) 1 d DG . P B 2
C46A C 0.298(5) 0.134(4) 0.2615(8) 0.0474(9) Uani 0.1190(18) 1 d G . P B 2
H46A H 0.1555 0.1637 0.2483 0.057 Uiso 0.1190(18) 1 calc R U P B 2
C47A C 0.320(6) 0.069(5) 0.3098(10) 0.0689(16) Uani 0.1190(18) 1 d G . P B 2
H47A H 0.1938 0.0545 0.3295 0.083 Uiso 0.1190(18) 1 calc R U P B 2
C48A C 0.528(7) 0.025(6) 0.3292(9) 0.0821(15) Uani 0.1190(18) 1 d G . P B 2
H48A H 0.5438 -0.0192 0.3621 0.099 Uiso 0.1190(18) 1 calc R U P B 2
C49A C 0.713(5) 0.046(5) 0.3003(10) 0.0658(14) Uani 0.1190(18) 1 d G . P B 2
H49A H 0.8555 0.0163 0.3136 0.079 Uiso 0.1190(18) 1 calc R U P B 2
O6A O 0.8614(18) 0.3313(13) 0.1667(6) 0.0383(5) Uani 0.1190(18) 1 d D . P B 2
N6A N 0.639(3) 0.567(2) 0.1929(10) 0.035(3) Uani 0.1190(18) 1 d G . P B 2
C50A C 0.837(4) 0.4697(14) 0.1891(8) 0.035(3) Uani 0.1190(18) 1 d DG . P B 2
C51A C 1.027(3) 0.5136(18) 0.2075(7) 0.035(3) Uani 0.1190(18) 1 d G . P B 2
H51A H 1.1623 0.4472 0.2049 0.042 Uiso 0.1190(18) 1 calc R U P B 2
C52A C 1.018(3) 0.655(2) 0.2298(8) 0.035(3) Uani 0.1190(18) 1 d G . P B 2
H52A H 1.1482 0.6846 0.2424 0.042 Uiso 0.1190(18) 1 calc R U P B 2
C53A C 0.820(4) 0.7518(17) 0.2336(11) 0.035(3) Uani 0.1190(18) 1 d G . P B 2
H53A H 0.8144 0.8482 0.2488 0.042 Uiso 0.1190(18) 1 calc R U P B 2
C54A C 0.630(3) 0.708(2) 0.2151(12) 0.035(3) Uani 0.1190(18) 1 d G . P B 2
H54A H 0.4949 0.7743 0.2177 0.042 Uiso 0.1190(18) 1 calc R U P B 2
C55A C 0.830(3) 0.0493(13) 0.1247(7) 0.035(3) Uani 0.1190(18) 1 d DG . P B 2
C56A C 1.046(3) 0.0063(17) 0.1392(6) 0.035(3) Uani 0.1190(18) 1 d G . P B 2
H56A H 1.1130 0.0703 0.1603 0.042 Uiso 0.1190(18) 1 calc R U P B 2
C57A C 1.163(2) -0.130(2) 0.1229(8) 0.035(3) Uani 0.1190(18) 1 d G . P B 2
H57A H 1.3109 -0.1598 0.1328 0.042 Uiso 0.1190(18) 1 calc R U P B 2
C58A C 1.065(3) -0.2240(15) 0.0920(8) 0.035(3) Uani 0.1190(18) 1 d G . P B 2
H58A H 1.1453 -0.3175 0.0809 0.042 Uiso 0.1190(18) 1 calc R U P B 2
C59A C 0.849(4) -0.181(2) 0.0775(8) 0.035(3) Uani 0.1190(18) 1 d G . P B 2
H59A H 0.7819 -0.2451 0.0564 0.042 Uiso 0.1190(18) 1 calc R U P B 2
C60A C 0.732(2) -0.044(2) 0.0938(8) 0.035(3) Uani 0.1190(18) 1 d G . P B 2
H60A H 0.5840 -0.0149 0.0839 0.042 Uiso 0.1190(18) 1 calc R U P B 2
C61A C 0.540(5) 0.3258(19) 0.0865(5) 0.0342(6) Uani 0.1190(18) 1 d DG . P B 2
C62A C 0.683(4) 0.407(3) 0.0597(10) 0.0464(9) Uani 0.1190(18) 1 d G . P B 2
H62A H 0.8260 0.4100 0.0721 0.056 Uiso 0.1190(18) 1 calc R U P B 2
C63A C 0.618(6) 0.483(3) 0.0150(11) 0.0593(12) Uani 0.1190(18) 1 d G . P B 2
H63A H 0.7161 0.5384 -0.0033 0.071 Uiso 0.1190(18) 1 calc R U P B 2
C64A C 0.409(7) 0.478(3) -0.0031(8) 0.0549(13) Uani 0.1190(18) 1 d G . P B 2
H64A H 0.3648 0.5304 -0.0337 0.066 Uiso 0.1190(18) 1 calc R U P B 2
C65A C 0.266(5) 0.397(4) 0.0236(12) 0.0523(10) Uani 0.1190(18) 1 d G . P B 2
H65A H 0.1234 0.3941 0.0112 0.063 Uiso 0.1190(18) 1 calc R U P B 2
C66A C 0.331(5) 0.321(4) 0.0684(11) 0.0446(7) Uani 0.1190(18) 1 d G . P B 2
H66A H 0.2334 0.2657 0.0867 0.053 Uiso 0.1190(18) 1 calc R U P B 2
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
O2 Si1 O1 113.31(11) . . ?
O2 Si1 C17 114.07(12) . . ?
O1 Si1 C17 103.38(13) . . ?
O2 Si1 C11 103.58(14) . . ?
O1 Si1 C11 113.87(13) . . ?
C17 Si1 C11 108.88(13) . . ?
C1 O1 Si1 126.7(2) . . ?
C1 N1 C5 116.7(3) . . ?
N1 C1 O1 117.6(3) . . ?
N1 C1 C2 124.8(3) . . ?
O1 C1 C2 117.6(3) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C6 O2 Si1 125.6(3) . . ?
C6 N2 C10 116.3(3) . . ?
N2 C6 O2 117.5(4) . . ?
N2 C6 C7 124.9(3) . . ?
O2 C6 C7 117.6(4) . . ?
C8 C7 C6 116.6(3) . . ?
C8 C7 H7 121.7 . . ?
C6 C7 H7 121.7 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 123.7(4) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C16 C11 C12 117.2(3) . . ?
C16 C11 Si1 118.0(3) . . ?
C12 C11 Si1 124.8(2) . . ?
C11 C12 C13 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 122.1(4) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C22 C17 C18 117.7(3) . . ?
C22 C17 Si1 124.0(2) . . ?
C18 C17 Si1 118.3(3) . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.5(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.8(3) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
O2A Si1A O1A 115.9(11) . . ?
O2A Si1A C17A 112.0(11) . . ?
O1A Si1A C17A 101.7(13) . . ?
O2A Si1A C11A 105.5(10) . . ?
O1A Si1A C11A 114.3(14) . . ?
C17A Si1A C11A 107.1(13) . . ?
C1A O1A Si1A 133(2) . . ?
C1A N1A C5A 120.0 . . ?
O1A C1A C2A 130(2) . . ?
O1A C1A N1A 110(2) . . ?
C2A C1A N1A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 120.00(5) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A N1A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
N1A C5A H5A 120.0 . . ?
C6A O2A Si1A 127(3) . . ?
C6A N2A C10A 120.00(8) . . ?
O2A C6A C7A 124(3) . . ?
O2A C6A N2A 115(3) . . ?
C7A C6A N2A 120.0 . . ?
C6A C7A C8A 120.00(7) . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C9A C8A C7A 120.00(6) . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C10A N2A 120.00(6) . . ?
C9A C10A H10A 120.0 . . ?
N2A C10A H10A 120.0 . . ?
C12A C11A C16A 120.0 . . ?
C12A C11A Si1A 120.00(5) . . ?
C16A C11A Si1A 120.00(6) . . ?
C13A C12A C11A 120.00(10) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A C14A 120.00(11) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C16A C15A C14A 120.00(14) . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C11A 120.00(9) . . ?
C15A C16A H16A 120.0 . . ?
C11A C16A H16A 120.0 . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A Si1A 122(2) . . ?
C22A C17A Si1A 118(2) . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 120.00(6) . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
O4 Si2 O3 114.13(12) . . ?
O4 Si2 C39 112.65(13) . . ?
O3 Si2 C39 103.55(14) . . ?
O4 Si2 C33 103.71(15) . . ?
O3 Si2 C33 114.07(14) . . ?
C39 Si2 C33 108.90(15) . . ?
C23 O3 Si2 126.9(2) . . ?
C23 N3 C27 117.2(3) . . ?
N3 C23 O3 118.2(3) . . ?
N3 C23 C24 124.4(3) . . ?
O3 C23 C24 117.5(3) . . ?
C25 C24 C23 117.3(3) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 118.4(4) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
N3 C27 C26 123.2(4) . . ?
N3 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C28 O4 Si2 126.1(3) . . ?
C28 N4 C32 115.9(4) . . ?
N4 C28 O4 116.8(5) . . ?
N4 C28 C29 125.6(3) . . ?
O4 C28 C29 117.6(5) . . ?
C30 C29 C28 116.1(4) . . ?
C30 C29 H29 122.0 . . ?
C28 C29 H29 122.0 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 118.7(4) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N4 C32 C31 123.2(4) . . ?
N4 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
C38 C33 C34 117.8(3) . . ?
C38 C33 Si2 125.4(3) . . ?
C34 C33 Si2 116.8(3) . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 121.0(4) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.7(4) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 119.5(4) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C33 C38 C37 121.4(4) . . ?
C33 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C44 117.5(3) . . ?
C40 C39 Si2 124.5(3) . . ?
C44 C39 Si2 118.0(3) . . ?
C39 C40 C41 120.7(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.9(4) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C39 120.9(5) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
O4A Si2A O3A 119.4(7) . . ?
O4A Si2A C39A 108.5(8) . . ?
O3A Si2A C39A 103.9(9) . . ?
O4A Si2A C33A 108.0(7) . . ?
O3A Si2A C33A 111.1(9) . . ?
C39A Si2A C33A 104.9(9) . . ?
C23A O3A Si2A 129.6(14) . . ?
C23A N3A C27A 120.0 . . ?
O3A C23A N3A 115.7(16) . . ?
O3A C23A C24A 124.3(16) . . ?
N3A C23A C24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A N3A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
N3A C27A H27A 120.0 . . ?
C28A O4A Si2A 123(2) . . ?
C28A N4A C32A 120.0 . . ?
O4A C28A C29A 122(3) . . ?
O4A C28A N4A 118(3) . . ?
C29A C28A N4A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C32A N4A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
N4A C32A H32A 120.0 . . ?
C34A C33A C38A 120.0 . . ?
C34A C33A Si2A 120.00(5) . . ?
C38A C33A Si2A 120.00(5) . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C33A C38A H38A 120.0 . . ?
C40A C39A C44A 120.0 . . ?
C40A C39A Si2A 118.4(15) . . ?
C44A C39A Si2A 121.5(15) . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A C39A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C39A C44A H44A 120.0 . . ?
O6 Si3 O5 113.97(11) . . ?
O6 Si3 C61 114.39(15) . . ?
O5 Si3 C61 103.95(16) . . ?
O6 Si3 C55 103.47(14) . . ?
O5 Si3 C55 112.91(13) . . ?
C61 Si3 C55 108.30(15) . . ?
C45 O5 Si3 125.4(3) . . ?
C45 N5 C49 116.4(4) . . ?
N5 C45 O5 117.2(4) . . ?
N5 C45 C46 125.2(3) . . ?
O5 C45 C46 117.6(4) . . ?
C47 C46 C45 116.9(4) . . ?
C47 C46 H46 121.6 . . ?
C45 C46 H46 121.6 . . ?
C46 C47 C48 119.2(4) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C49 C48 C47 118.9(4) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
N5 C49 C48 123.4(4) . . ?
N5 C49 H49 118.3 . . ?
C48 C49 H49 118.3 . . ?
C50 O6 Si3 126.2(2) . . ?
C50 N6 C54 116.6(3) . . ?
N6 C50 O6 117.5(3) . . ?
N6 C50 C51 124.7(3) . . ?
O6 C50 C51 117.8(3) . . ?
C52 C51 C50 117.5(3) . . ?
C52 C51 H51 121.3 . . ?
C50 C51 H51 121.3 . . ?
C51 C52 C53 119.0(4) . . ?
C51 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
C54 C53 C52 118.6(4) . . ?
C54 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
N6 C54 C53 123.6(4) . . ?
N6 C54 H54 118.2 . . ?
C53 C54 H54 118.2 . . ?
C56 C55 C60 118.5(3) . . ?
C56 C55 Si3 124.5(3) . . ?
C60 C55 Si3 116.9(3) . . ?
C55 C56 C57 120.4(4) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 120.3(4) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 119.5(4) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C60 C59 C58 120.4(4) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C55 120.9(4) . . ?
C59 C60 H60 119.5 . . ?
C55 C60 H60 119.5 . . ?
C66 C61 C62 117.4(3) . . ?
C66 C61 Si3 123.9(3) . . ?
C62 C61 Si3 118.6(3) . . ?
C61 C62 C63 121.9(4) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C64 C63 C62 119.4(4) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C65 C64 C63 119.8(3) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 120.5(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 120.9(3) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
O6A Si3A O5A 116.2(7) . . ?
O6A Si3A C61A 113.7(11) . . ?
O5A Si3A C61A 105.9(10) . . ?
O6A Si3A C55A 104.8(9) . . ?
O5A Si3A C55A 109.6(7) . . ?
C61A Si3A C55A 106.2(8) . . ?
C45A O5A Si3A 128.9(15) . . ?
C45A N5A C49A 120.0 . . ?
O5A C45A N5A 117(2) . . ?
O5A C45A C46A 123(2) . . ?
N5A C45A C46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A N5A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
N5A C49A H49A 120.0 . . ?
C50A O6A Si3A 129.8(12) . . ?
C50A N6A C54A 120.0 . . ?
O6A C50A N6A 123.9(15) . . ?
O6A C50A C51A 116.0(15) . . ?
N6A C50A C51A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C54A N6A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
N6A C54A H54A 120.0 . . ?
C56A C55A C60A 120.0 . . ?
C56A C55A Si3A 120.3(14) . . ?
C60A C55A Si3A 119.6(14) . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C59A C60A C55A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C55A C60A H60A 120.0 . . ?
C62A C61A C66A 120.0 . . ?
C62A C61A Si3A 109.9(17) . . ?
C66A C61A Si3A 130.1(17) . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C65A C66A C61A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C61A C66A H66A 120.0 . . ?
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 O2 1.654(2) . ?
Si1 O1 1.655(2) . ?
Si1 C17 1.869(3) . ?
Si1 C11 1.869(3) . ?
O1 C1 1.365(3) . ?
N1 C1 1.311(4) . ?
N1 C5 1.346(4) . ?
C1 C2 1.399(4) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
O2 C6 1.363(3) . ?
N2 C6 1.311(4) . ?
N2 C10 1.348(5) . ?
C6 C7 1.395(5) . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.362(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.383(5) . ?
C11 C12 1.388(5) . ?
C12 C13 1.395(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.387(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.357(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
Si1A O2A 1.655(3) . ?
Si1A O1A 1.655(3) . ?
Si1A C17A 1.869(3) . ?
Si1A C11A 1.869(3) . ?
O1A C1A 1.364(3) . ?
N1A C1A 1.3900 . ?
N1A C5A 1.3900 . ?
C1A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
O2A C6A 1.363(3) . ?
N2A C6A 1.3900 . ?
N2A C10A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A H7A 0.9500 . ?
C8A C9A 1.3900(11) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900(14) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900(15) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
Si2 O4 1.652(2) . ?
Si2 O3 1.655(2) . ?
Si2 C39 1.867(3) . ?
Si2 C33 1.876(3) . ?
O3 C23 1.357(4) . ?
N3 C23 1.317(4) . ?
N3 C27 1.342(5) . ?
C23 C24 1.396(5) . ?
C24 C25 1.381(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
O4 C28 1.367(3) . ?
N4 C28 1.305(5) . ?
N4 C32 1.358(5) . ?
C28 C29 1.396(5) . ?
C29 C30 1.372(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.361(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.367(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.380(5) . ?
C33 C34 1.392(5) . ?
C34 C35 1.391(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.363(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.387(5) . ?
C39 C44 1.395(4) . ?
C40 C41 1.401(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.349(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
Si2A O4A 1.652(3) . ?
Si2A O3A 1.654(3) . ?
Si2A C39A 1.867(4) . ?
Si2A C33A 1.876(3) . ?
O3A C23A 1.356(4) . ?
N3A C23A 1.3900 . ?
N3A C27A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
O4A C28A 1.367(4) . ?
N4A C28A 1.3900 . ?
N4A C32A 1.3900 . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A C38A 1.3900 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A C44A 1.3900 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9500 . ?
Si3 O6 1.655(2) . ?
Si3 O5 1.655(2) . ?
Si3 C61 1.861(3) . ?
Si3 C55 1.873(4) . ?
O5 C45 1.361(3) . ?
N5 C45 1.319(5) . ?
N5 C49 1.337(5) . ?
C45 C46 1.399(5) . ?
C46 C47 1.375(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(7) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
O6 C50 1.364(3) . ?
N6 C50 1.315(5) . ?
N6 C54 1.344(5) . ?
C50 C51 1.393(5) . ?
C51 C52 1.372(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.366(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.381(5) . ?
C55 C60 1.384(5) . ?
C56 C57 1.393(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.367(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.378(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.375(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.394(5) . ?
C61 C62 1.395(4) . ?
C62 C63 1.396(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.381(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
Si3A O6A 1.654(3) . ?
Si3A O5A 1.655(2) . ?
Si3A C61A 1.861(3) . ?
Si3A C55A 1.873(4) . ?
O5A C45A 1.361(3) . ?
N5A C45A 1.3900 . ?
N5A C49A 1.3900 . ?
C45A C46A 1.3900 . ?
C46A C47A 1.3900 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9500 . ?
C49A H49A 0.9500 . ?
O6A C50A 1.363(4) . ?
N6A C50A 1.3900 . ?
N6A C54A 1.3900 . ?
C50A C51A 1.3900 . ?
C51A C52A 1.3900 . ?
C51A H51A 0.9500 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A C60A 1.3900 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9500 . ?
C57A C58A 1.3900 . ?
C57A H57A 0.9500 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.3900 . ?
C59A H59A 0.9500 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A C66A 1.3900 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A C66A 1.3900 . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
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
O2 Si1 O1 C1 -59.0(3) . . . . ?
C17 Si1 O1 C1 177.1(2) . . . . ?
C11 Si1 O1 C1 59.1(3) . . . . ?
C5 N1 C1 O1 -179.4(3) . . . . ?
C5 N1 C1 C2 1.1(4) . . . . ?
Si1 O1 C1 N1 1.6(4) . . . . ?
Si1 O1 C1 C2 -178.8(2) . . . . ?
N1 C1 C2 C3 -0.7(4) . . . . ?
O1 C1 C2 C3 179.8(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C1 N1 C5 C4 -0.3(5) . . . . ?
C3 C4 C5 N1 -0.9(6) . . . . ?
O1 Si1 O2 C6 -54.6(4) . . . . ?
C17 Si1 O2 C6 63.3(4) . . . . ?
C11 Si1 O2 C6 -178.5(4) . . . . ?
C10 N2 C6 O2 180.0(6) . . . . ?
C10 N2 C6 C7 0.1(5) . . . . ?
Si1 O2 C6 N2 -1.8(6) . . . . ?
Si1 O2 C6 C7 178.0(3) . . . . ?
N2 C6 C7 C8 1.9(5) . . . . ?
O2 C6 C7 C8 -178.0(5) . . . . ?
C6 C7 C8 C9 -1.8(5) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C6 N2 C10 C9 -2.3(6) . . . . ?
C8 C9 C10 N2 2.3(6) . . . . ?
O2 Si1 C11 C16 -166.6(3) . . . . ?
O1 Si1 C11 C16 69.9(3) . . . . ?
C17 Si1 C11 C16 -44.9(3) . . . . ?
O2 Si1 C11 C12 10.9(3) . . . . ?
O1 Si1 C11 C12 -112.6(3) . . . . ?
C17 Si1 C11 C12 132.6(3) . . . . ?
C16 C11 C12 C13 -1.8(5) . . . . ?
Si1 C11 C12 C13 -179.3(3) . . . . ?
C11 C12 C13 C14 1.5(5) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C15 C16 C11 0.1(6) . . . . ?
C12 C11 C16 C15 1.1(5) . . . . ?
Si1 C11 C16 C15 178.7(3) . . . . ?
O2 Si1 C17 C22 -114.8(3) . . . . ?
O1 Si1 C17 C22 8.7(3) . . . . ?
C11 Si1 C17 C22 130.1(3) . . . . ?
O2 Si1 C17 C18 68.4(3) . . . . ?
O1 Si1 C17 C18 -168.1(2) . . . . ?
C11 Si1 C17 C18 -46.7(3) . . . . ?
C22 C17 C18 C19 0.1(5) . . . . ?
Si1 C17 C18 C19 177.1(3) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 C21 0.5(6) . . . . ?
C19 C20 C21 C22 -1.5(6) . . . . ?
C18 C17 C22 C21 -1.0(5) . . . . ?
Si1 C17 C22 C21 -177.9(3) . . . . ?
C20 C21 C22 C17 1.7(6) . . . . ?
O2A Si1A O1A C1A 56(3) . . . . ?
C17A Si1A O1A C1A 178(3) . . . . ?
C11A Si1A O1A C1A -67(3) . . . . ?
Si1A O1A C1A C2A -175(2) . . . . ?
Si1A O1A C1A N1A 4(4) . . . . ?
C5A N1A C1A O1A -179(3) . . . . ?
C5A N1A C1A C2A 0.0 . . . . ?
O1A C1A C2A C3A 179(4) . . . . ?
N1A C1A C2A C3A 0.0 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A N1A 0.0 . . . . ?
C1A N1A C5A C4A 0.0 . . . . ?
O1A Si1A O2A C6A 51(5) . . . . ?
C17A Si1A O2A C6A -66(5) . . . . ?
C11A Si1A O2A C6A 178(4) . . . . ?
Si1A O2A C6A C7A 146(3) . . . . ?
Si1A O2A C6A N2A -26(6) . . . . ?
C10A N2A C6A O2A 172(7) . . . . ?
C10A N2A C6A C7A 0.0 . . . . ?
O2A C6A C7A C8A -171(7) . . . . ?
N2A C6A C7A C8A 0.0 . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A N2A 0.0 . . . . ?
C6A N2A C10A C9A 0.0 . . . . ?
O2A Si1A C11A C12A 27.8(19) . . . . ?
O1A Si1A C11A C12A 156(2) . . . . ?
C17A Si1A C11A C12A -92(2) . . . . ?
O2A Si1A C11A C16A -152.2(19) . . . . ?
O1A Si1A C11A C16A -24(2) . . . . ?
C17A Si1A C11A C16A 88(2) . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
Si1A C11A C12A C13A 180.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
Si1A C11A C16A C15A 180.0 . . . . ?
O2A Si1A C17A C18A 112.2(17) . . . . ?
O1A Si1A C17A C18A -12(2) . . . . ?
C11A Si1A C17A C18A -132.5(19) . . . . ?
O2A Si1A C17A C22A -69.3(18) . . . . ?
O1A Si1A C17A C22A 166.3(17) . . . . ?
C11A Si1A C17A C22A 46.0(19) . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
Si1A C17A C18A C19A 178(2) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
Si1A C17A C22A C21A -179(2) . . . . ?
O4 Si2 O3 C23 -55.4(3) . . . . ?
C39 Si2 O3 C23 -178.2(2) . . . . ?
C33 Si2 O3 C23 63.6(3) . . . . ?
C27 N3 C23 O3 -179.8(3) . . . . ?
C27 N3 C23 C24 0.2(5) . . . . ?
Si2 O3 C23 N3 -0.4(4) . . . . ?
Si2 O3 C23 C24 179.5(2) . . . . ?
N3 C23 C24 C25 -0.5(5) . . . . ?
O3 C23 C24 C25 179.6(3) . . . . ?
C23 C24 C25 C26 1.0(5) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C23 N3 C27 C26 -0.6(5) . . . . ?
C25 C26 C27 N3 1.1(6) . . . . ?
O3 Si2 O4 C28 -55.9(4) . . . . ?
C39 Si2 O4 C28 61.8(4) . . . . ?
C33 Si2 O4 C28 179.4(4) . . . . ?
C32 N4 C28 O4 -177.6(6) . . . . ?
C32 N4 C28 C29 2.1(6) . . . . ?
Si2 O4 C28 N4 1.5(6) . . . . ?
Si2 O4 C28 C29 -178.2(3) . . . . ?
N4 C28 C29 C30 0.9(6) . . . . ?
O4 C28 C29 C30 -179.4(5) . . . . ?
C28 C29 C30 C31 -2.1(7) . . . . ?
C29 C30 C31 C32 0.4(8) . . . . ?
C28 N4 C32 C31 -4.0(7) . . . . ?
C30 C31 C32 N4 2.8(8) . . . . ?
O4 Si2 C33 C38 11.0(4) . . . . ?
O3 Si2 C33 C38 -113.7(4) . . . . ?
C39 Si2 C33 C38 131.2(4) . . . . ?
O4 Si2 C33 C34 -167.5(3) . . . . ?
O3 Si2 C33 C34 67.7(3) . . . . ?
C39 Si2 C33 C34 -47.4(3) . . . . ?
C38 C33 C34 C35 0.2(6) . . . . ?
Si2 C33 C34 C35 178.9(3) . . . . ?
C33 C34 C35 C36 1.7(7) . . . . ?
C34 C35 C36 C37 -2.2(7) . . . . ?
C35 C36 C37 C38 0.8(7) . . . . ?
C34 C33 C38 C37 -1.6(6) . . . . ?
Si2 C33 C38 C37 179.8(3) . . . . ?
C36 C37 C38 C33 1.2(7) . . . . ?
O4 Si2 C39 C40 -116.2(3) . . . . ?
O3 Si2 C39 C40 7.6(3) . . . . ?
C33 Si2 C39 C40 129.3(3) . . . . ?
O4 Si2 C39 C44 66.0(3) . . . . ?
O3 Si2 C39 C44 -170.2(3) . . . . ?
C33 Si2 C39 C44 -48.5(3) . . . . ?
C44 C39 C40 C41 -0.6(5) . . . . ?
Si2 C39 C40 C41 -178.3(3) . . . . ?
C39 C40 C41 C42 0.7(6) . . . . ?
C40 C41 C42 C43 -0.5(7) . . . . ?
C41 C42 C43 C44 0.2(7) . . . . ?
C42 C43 C44 C39 0.0(7) . . . . ?
C40 C39 C44 C43 0.2(6) . . . . ?
Si2 C39 C44 C43 178.1(4) . . . . ?
O4A Si2A O3A C23A 53(2) . . . . ?
C39A Si2A O3A C23A 174.3(19) . . . . ?
C33A Si2A O3A C23A -73(2) . . . . ?
Si2A O3A C23A N3A 7(3) . . . . ?
Si2A O3A C23A C24A -174.3(13) . . . . ?
C27A N3A C23A O3A 178(2) . . . . ?
C27A N3A C23A C24A 0.0 . . . . ?
O3A C23A C24A C25A -178(2) . . . . ?
N3A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A N3A 0.0 . . . . ?
C23A N3A C27A C26A 0.0 . . . . ?
O3A Si2A O4A C28A 41(3) . . . . ?
C39A Si2A O4A C28A -77(3) . . . . ?
C33A Si2A O4A C28A 170(3) . . . . ?
Si2A O4A C28A C29A 170(2) . . . . ?
Si2A O4A C28A N4A -6(4) . . . . ?
C32A N4A C28A O4A 176(5) . . . . ?
C32A N4A C28A C29A 0.0 . . . . ?
O4A C28A C29A C30A -176(5) . . . . ?
N4A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A N4A 0.0 . . . . ?
C28A N4A C32A C31A 0.0 . . . . ?
O4A Si2A C33A C34A -162.3(14) . . . . ?
O3A Si2A C33A C34A -29.6(17) . . . . ?
C39A Si2A C33A C34A 82.1(17) . . . . ?
O4A Si2A C33A C38A 17.7(14) . . . . ?
O3A Si2A C33A C38A 150.4(17) . . . . ?
C39A Si2A C33A C38A -97.9(17) . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
Si2A C33A C34A C35A 180.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C33A 0.0 . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?
Si2A C33A C38A C37A 180.0 . . . . ?
O4A Si2A C39A C40A 120.3(12) . . . . ?
O3A Si2A C39A C40A -7.8(15) . . . . ?
C33A Si2A C39A C40A -124.5(13) . . . . ?
O4A Si2A C39A C44A -60.5(13) . . . . ?
O3A Si2A C39A C44A 171.4(12) . . . . ?
C33A Si2A C39A C44A 54.7(14) . . . . ?
C44A C39A C40A C41A 0.0 . . . . ?
Si2A C39A C40A C41A 179.2(16) . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C43A 0.0 . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C39A 0.0 . . . . ?
C40A C39A C44A C43A 0.0 . . . . ?
Si2A C39A C44A C43A -179.2(16) . . . . ?
O6 Si3 O5 C45 55.5(4) . . . . ?
C61 Si3 O5 C45 -179.3(3) . . . . ?
C55 Si3 O5 C45 -62.2(4) . . . . ?
C49 N5 C45 O5 178.1(4) . . . . ?
C49 N5 C45 C46 -1.2(7) . . . . ?
Si3 O5 C45 N5 0.4(6) . . . . ?
Si3 O5 C45 C46 179.7(3) . . . . ?
N5 C45 C46 C47 -1.7(8) . . . . ?
O5 C45 C46 C47 179.1(4) . . . . ?
C45 C46 C47 C48 3.2(8) . . . . ?
C46 C47 C48 C49 -2.1(10) . . . . ?
C45 N5 C49 C48 2.5(8) . . . . ?
C47 C48 C49 N5 -0.9(10) . . . . ?
O5 Si3 O6 C50 57.8(3) . . . . ?
C61 Si3 O6 C50 -61.7(3) . . . . ?
C55 Si3 O6 C50 -179.2(2) . . . . ?
C54 N6 C50 O6 179.2(3) . . . . ?
C54 N6 C50 C51 0.1(5) . . . . ?
Si3 O6 C50 N6 0.8(4) . . . . ?
Si3 O6 C50 C51 180.0(2) . . . . ?
N6 C50 C51 C52 -0.3(5) . . . . ?
O6 C50 C51 C52 -179.5(3) . . . . ?
C50 C51 C52 C53 1.1(5) . . . . ?
C51 C52 C53 C54 -1.6(6) . . . . ?
C50 N6 C54 C53 -0.6(6) . . . . ?
C52 C53 C54 N6 1.3(7) . . . . ?
O6 Si3 C55 C56 -8.0(3) . . . . ?
O5 Si3 C55 C56 115.7(3) . . . . ?
C61 Si3 C55 C56 -129.8(3) . . . . ?
O6 Si3 C55 C60 168.9(3) . . . . ?
O5 Si3 C55 C60 -67.4(3) . . . . ?
C61 Si3 C55 C60 47.2(4) . . . . ?
C60 C55 C56 C57 1.5(6) . . . . ?
Si3 C55 C56 C57 178.4(3) . . . . ?
C55 C56 C57 C58 -1.7(7) . . . . ?
C56 C57 C58 C59 1.3(7) . . . . ?
C57 C58 C59 C60 -0.8(7) . . . . ?
C58 C59 C60 C55 0.7(7) . . . . ?
C56 C55 C60 C59 -1.0(6) . . . . ?
Si3 C55 C60 C59 -178.2(4) . . . . ?
O6 Si3 C61 C66 112.4(3) . . . . ?
O5 Si3 C61 C66 -12.5(3) . . . . ?
C55 Si3 C61 C66 -132.8(3) . . . . ?
O6 Si3 C61 C62 -69.3(3) . . . . ?
O5 Si3 C61 C62 165.8(3) . . . . ?
C55 Si3 C61 C62 45.5(3) . . . . ?
C66 C61 C62 C63 0.2(5) . . . . ?
Si3 C61 C62 C63 -178.3(3) . . . . ?
C61 C62 C63 C64 -1.2(6) . . . . ?
C62 C63 C64 C65 1.3(6) . . . . ?
C63 C64 C65 C66 -0.5(6) . . . . ?
C62 C61 C66 C65 0.7(5) . . . . ?
Si3 C61 C66 C65 179.0(3) . . . . ?
C64 C65 C66 C61 -0.5(6) . . . . ?
O6A Si3A O5A C45A -48(2) . . . . ?
C61A Si3A O5A C45A -175(2) . . . . ?
C55A Si3A O5A C45A 71(3) . . . . ?
Si3A O5A C45A N5A -4(3) . . . . ?
Si3A O5A C45A C46A -178.9(14) . . . . ?
C49A N5A C45A O5A -176(4) . . . . ?
C49A N5A C45A C46A 0.0 . . . . ?
O5A C45A C46A C47A 175(4) . . . . ?
N5A C45A C46A C47A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A N5A 0.0 . . . . ?
C45A N5A C49A C48A 0.0 . . . . ?
O5A Si3A O6A C50A -54(2) . . . . ?
C61A Si3A O6A C50A 69(2) . . . . ?
C55A Si3A O6A C50A -175.3(18) . . . . ?
Si3A O6A C50A N6A -7(3) . . . . ?
Si3A O6A C50A C51A 175.1(13) . . . . ?
C54A N6A C50A O6A -178(2) . . . . ?
C54A N6A C50A C51A 0.0 . . . . ?
O6A C50A C51A C52A 178(2) . . . . ?
N6A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A N6A 0.0 . . . . ?
C50A N6A C54A C53A 0.0 . . . . ?
O6A Si3A C55A C56A 12.2(13) . . . . ?
O5A Si3A C55A C56A -113.1(11) . . . . ?
C61A Si3A C55A C56A 132.9(14) . . . . ?
O6A Si3A C55A C60A -165.4(11) . . . . ?
O5A Si3A C55A C60A 69.3(11) . . . . ?
C61A Si3A C55A C60A -44.7(15) . . . . ?
C60A C55A C56A C57A 0.0 . . . . ?
Si3A C55A C56A C57A -177.6(14) . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C56A C57A C58A C59A 0.0 . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C58A C59A C60A C55A 0.0 . . . . ?
C56A C55A C60A C59A 0.0 . . . . ?
Si3A C55A C60A C59A 177.6(14) . . . . ?
O6A Si3A C61A C62A 28.2(15) . . . . ?
O5A Si3A C61A C62A 156.9(13) . . . . ?
C55A Si3A C61A C62A -86.5(15) . . . . ?
O6A Si3A C61A C66A -151.8(15) . . . . ?
O5A Si3A C61A C66A -23.1(13) . . . . ?
C55A Si3A C61A C66A 93.5(15) . . . . ?
C66A C61A C62A C63A 0.0 . . . . ?
Si3A C61A C62A C63A 180.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C61A 0.0 . . . . ?
C62A C61A C66A C65A 0.0 . . . . ?
Si3A C61A C66A C65A 180.0 . . . . ?
