#------------------------------------------------------------------------------
#$Date: 2023-07-05 21:37:55 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/94/1569443.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_1569443
loop_
_publ_author_name
'Herbig, Marcus'
'Kroke, Edwin'
'Wagler, Jörg'
_publ_section_title
;
 Molecular Structures and Intermolecular Hydrogen Bonding of Silylated
 2-Aminopyrimidines
;
_journal_issue                   7
_journal_name_full               Crystals
_journal_page_first              990
_journal_paper_doi               10.3390/cryst13070990
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C16 H16 N12 Si, C7 H8 O'
_chemical_formula_sum            'C23 H24 N12 O Si'
_chemical_formula_weight         512.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 97.7400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   15.9611(2)
_cell_length_b                   21.1674(3)
_cell_length_c                   22.6832(3)
_cell_measurement_reflns_used    127772
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      1.29
_cell_volume                     7593.81(18)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            130089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.287
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.9516
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00237(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         16561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0395P)²+3.7855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14195
_reflns_number_total             16561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            all-in-one.cif
_cod_data_source_block           compound4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569443
_shelx_shelxl_version_number     2019/3
_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   0.942
_shelx_estimated_absorpt_t_max   0.973
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.24740(2) 0.31830(2) 0.68296(2) 0.01989(9) Uani 1 1 d . . . . .
N1 N 0.24891(8) 0.24722(6) 0.72000(6) 0.0245(3) Uani 1 1 d . . . . .
H1N H 0.2944(14) 0.2393(10) 0.7432(9) 0.043(6) Uiso 1 1 d . . . . .
N2 N 0.12539(8) 0.20712(6) 0.66841(6) 0.0267(3) Uani 1 1 d . . . . .
N3 N 0.21040(9) 0.14624(6) 0.74327(6) 0.0330(3) Uani 1 1 d . . . . .
N4 N 0.15824(8) 0.35851(6) 0.69602(6) 0.0213(2) Uani 1 1 d . . . . .
H4N H 0.1238(13) 0.3406(10) 0.7153(9) 0.043(6) Uiso 1 1 d . . . . .
N5 N 0.19053(8) 0.45065(6) 0.64965(6) 0.0267(3) Uani 1 1 d . . . . .
N6 N 0.06997(8) 0.44441(6) 0.70167(6) 0.0278(3) Uani 1 1 d . . . . .
N7 N 0.24249(8) 0.30936(6) 0.60741(6) 0.0252(3) Uani 1 1 d . . . . .
H7N H 0.1985(13) 0.3212(9) 0.5876(9) 0.038(5) Uiso 1 1 d . . . . .
N8 N 0.35972(8) 0.24505(6) 0.60630(6) 0.0247(3) Uani 1 1 d . . . . .
N9 N 0.26997(10) 0.27197(8) 0.51652(6) 0.0409(4) Uani 1 1 d . . . . .
N10 N 0.33941(8) 0.35733(6) 0.70901(6) 0.0224(2) Uani 1 1 d . . . . .
H10N H 0.3736(13) 0.3649(9) 0.6853(9) 0.040(5) Uiso 1 1 d . . . . .
N11 N 0.31027(8) 0.36834(6) 0.80546(6) 0.0292(3) Uani 1 1 d . . . . .
N12 N 0.44097(8) 0.40549(6) 0.77663(6) 0.0284(3) Uani 1 1 d . . . . .
C1 C 0.19310(9) 0.19853(7) 0.71000(7) 0.0242(3) Uani 1 1 d . . . . .
C2 C 0.07143(11) 0.15865(8) 0.65994(8) 0.0328(4) Uani 1 1 d . . . . .
H2 H 0.022951 0.162669 0.630904 0.039 Uiso 1 1 calc R U . . .
C3 C 0.08326(12) 0.10309(8) 0.69163(9) 0.0404(4) Uani 1 1 d . . . . .
H3 H 0.044507 0.068944 0.685035 0.049 Uiso 1 1 calc R U . . .
C4 C 0.15388(13) 0.09971(8) 0.73315(9) 0.0407(4) Uani 1 1 d . . . . .
H4 H 0.163135 0.062141 0.756013 0.049 Uiso 1 1 calc R U . . .
C5 C 0.13895(8) 0.41992(7) 0.68219(6) 0.0201(3) Uani 1 1 d . . . . .
C6 C 0.17328(11) 0.51158(8) 0.63973(8) 0.0333(4) Uani 1 1 d . . . . .
H6 H 0.208109 0.534959 0.616792 0.040 Uiso 1 1 calc R U . . .
C7 C 0.10741(11) 0.54253(8) 0.66105(8) 0.0364(4) Uani 1 1 d . . . . .
H7 H 0.098114 0.586561 0.655306 0.044 Uiso 1 1 calc R U . . .
C8 C 0.05629(10) 0.50599(8) 0.69098(8) 0.0343(4) Uani 1 1 d . . . . .
H8 H 0.008840 0.525258 0.704821 0.041 Uiso 1 1 calc R U . . .
C9 C 0.29251(9) 0.27409(7) 0.57582(7) 0.0256(3) Uani 1 1 d . . . . .
C10 C 0.40747(10) 0.21091(7) 0.57421(8) 0.0297(3) Uani 1 1 d . . . . .
H10 H 0.455599 0.189740 0.594181 0.036 Uiso 1 1 calc R U . . .
C11 C 0.38984(11) 0.20516(9) 0.51348(8) 0.0387(4) Uani 1 1 d . . . . .
H11 H 0.424040 0.180379 0.491207 0.046 Uiso 1 1 calc R U . . .
C12 C 0.32025(13) 0.23711(11) 0.48681(8) 0.0471(5) Uani 1 1 d . . . . .
H12 H 0.306930 0.234340 0.444796 0.057 Uiso 1 1 calc R U . . .
C13 C 0.36446(9) 0.37789(7) 0.76546(7) 0.0228(3) Uani 1 1 d . . . . .
C14 C 0.33709(12) 0.38737(8) 0.86066(8) 0.0364(4) Uani 1 1 d . . . . .
H14 H 0.300796 0.381768 0.890181 0.044 Uiso 1 1 calc R U . . .
C15 C 0.41520(13) 0.41487(9) 0.87711(8) 0.0407(4) Uani 1 1 d . . . . .
H15 H 0.433632 0.427301 0.916992 0.049 Uiso 1 1 calc R U . . .
C16 C 0.46487(11) 0.42332(8) 0.83269(8) 0.0368(4) Uani 1 1 d . . . . .
H16 H 0.518617 0.442733 0.842419 0.044 Uiso 1 1 calc R U . . .
Si2 Si 0.57926(2) 0.30280(2) 0.68507(2) 0.01862(8) Uani 1 1 d . . . . .
N13 N 0.55398(8) 0.30700(6) 0.60907(5) 0.0218(2) Uani 1 1 d . . . . .
H13N H 0.5933(13) 0.2934(9) 0.5901(9) 0.035(5) Uiso 1 1 d . . . . .
N14 N 0.44395(8) 0.37894(6) 0.60841(6) 0.0249(3) Uani 1 1 d . . . . .
N15 N 0.51059(9) 0.36045(7) 0.52153(6) 0.0339(3) Uani 1 1 d . . . . .
N16 N 0.49530(8) 0.27124(6) 0.71509(5) 0.0208(2) Uani 1 1 d . . . . .
H16N H 0.4495(13) 0.2614(9) 0.6909(9) 0.036(5) Uiso 1 1 d . . . . .
N17 N 0.56495(8) 0.27235(6) 0.81078(6) 0.0265(3) Uani 1 1 d . . . . .
N18 N 0.42560(8) 0.22880(6) 0.78925(6) 0.0272(3) Uani 1 1 d . . . . .
N19 N 0.59895(8) 0.37810(6) 0.71286(6) 0.0226(2) Uani 1 1 d . . . . .
H19N H 0.5638(13) 0.3926(9) 0.7319(9) 0.036(5) Uiso 1 1 d . . . . .
N20 N 0.69890(8) 0.40251(6) 0.65151(6) 0.0253(3) Uani 1 1 d . . . . .
N21 N 0.63263(9) 0.48353(6) 0.70266(6) 0.0318(3) Uani 1 1 d . . . . .
N22 N 0.66964(8) 0.25835(6) 0.70114(5) 0.0206(2) Uani 1 1 d . . . . .
H22N H 0.7151(12) 0.2767(9) 0.7170(8) 0.033(5) Uiso 1 1 d . . . . .
N23 N 0.61232(8) 0.16276(6) 0.66669(6) 0.0285(3) Uani 1 1 d . . . . .
N24 N 0.75875(8) 0.17175(6) 0.70614(6) 0.0253(3) Uani 1 1 d . . . . .
C17 C 0.50124(9) 0.35043(7) 0.57873(6) 0.0222(3) Uani 1 1 d . . . . .
C18 C 0.39427(11) 0.42186(8) 0.57798(8) 0.0336(4) Uani 1 1 d . . . . .
H18 H 0.352945 0.442816 0.597328 0.040 Uiso 1 1 calc R U . . .
C19 C 0.40051(13) 0.43698(9) 0.51968(9) 0.0439(4) Uani 1 1 d . . . . .
H19 H 0.365643 0.468334 0.498863 0.053 Uiso 1 1 calc R U . . .
C20 C 0.46000(13) 0.40422(9) 0.49315(8) 0.0431(4) Uani 1 1 d . . . . .
H20 H 0.465294 0.413181 0.452784 0.052 Uiso 1 1 calc R U . . .
C21 C 0.49500(9) 0.25681(6) 0.77362(6) 0.0213(3) Uani 1 1 d . . . . .
C22 C 0.56551(11) 0.25599(8) 0.86747(7) 0.0326(4) Uani 1 1 d . . . . .
H22 H 0.614477 0.265135 0.894820 0.039 Uiso 1 1 calc R U . . .
C23 C 0.49852(12) 0.22642(9) 0.88843(7) 0.0367(4) Uani 1 1 d . . . . .
H23 H 0.500077 0.215039 0.929070 0.044 Uiso 1 1 calc R U . . .
C24 C 0.42934(11) 0.21439(8) 0.84702(7) 0.0339(4) Uani 1 1 d . . . . .
H24 H 0.381558 0.194777 0.860077 0.041 Uiso 1 1 calc R U . . .
C25 C 0.64468(9) 0.42293(7) 0.68811(6) 0.0226(3) Uani 1 1 d . . . . .
C26 C 0.74131(10) 0.44709(8) 0.62622(8) 0.0319(3) Uani 1 1 d . . . . .
H26 H 0.779970 0.434497 0.600063 0.038 Uiso 1 1 calc R U . . .
C27 C 0.73131(12) 0.51059(8) 0.63651(8) 0.0394(4) Uani 1 1 d . . . . .
H27 H 0.760653 0.541950 0.617404 0.047 Uiso 1 1 calc R U . . .
C28 C 0.67626(12) 0.52599(8) 0.67615(9) 0.0395(4) Uani 1 1 d . . . . .
H28 H 0.669084 0.569359 0.685015 0.047 Uiso 1 1 calc R U . . .
C29 C 0.68039(9) 0.19571(7) 0.69102(6) 0.0205(3) Uani 1 1 d . . . . .
C30 C 0.62473(11) 0.10118(8) 0.65876(9) 0.0381(4) Uani 1 1 d . . . . .
H30 H 0.577999 0.076221 0.642079 0.046 Uiso 1 1 calc R U . . .
C31 C 0.70196(12) 0.07187(8) 0.67354(9) 0.0424(4) Uani 1 1 d . . . . .
H31 H 0.709275 0.027871 0.667740 0.051 Uiso 1 1 calc R U . . .
C32 C 0.76764(11) 0.11007(8) 0.69713(8) 0.0339(4) Uani 1 1 d . . . . .
H32 H 0.821892 0.091639 0.707494 0.041 Uiso 1 1 calc R U . . .
Si3 Si 0.90996(2) 0.30385(2) 0.67082(2) 0.01992(9) Uani 1 1 d . . . . .
N25 N 0.90753(8) 0.37340(6) 0.70947(6) 0.0237(3) Uani 1 1 d . . . . .
H25N H 0.9470(13) 0.3985(10) 0.7077(9) 0.041(5) Uiso 1 1 d . . . . .
N26 N 0.80446(8) 0.34244(6) 0.76618(6) 0.0249(3) Uani 1 1 d . . . . .
N27 N 0.87903(9) 0.44009(6) 0.78507(6) 0.0339(3) Uani 1 1 d . . . . .
N28 N 0.81267(8) 0.29370(6) 0.62950(6) 0.0220(2) Uani 1 1 d . . . . .
H28N H 0.7738(13) 0.3200(9) 0.6353(9) 0.037(5) Uiso 1 1 d . . . . .
N29 N 0.84320(9) 0.20428(7) 0.57767(7) 0.0341(3) Uani 1 1 d . . . . .
N30 N 0.70450(8) 0.24965(6) 0.56477(5) 0.0254(3) Uani 1 1 d . . . . .
N31 N 0.92865(8) 0.24033(6) 0.71806(6) 0.0231(3) Uani 1 1 d . . . . .
H31N H 0.8866(13) 0.2171(10) 0.7198(9) 0.040(5) Uiso 1 1 d . . . . .
N32 N 1.05378(8) 0.27680(6) 0.77116(6) 0.0240(3) Uani 1 1 d . . . . .
N33 N 0.97835(9) 0.18970(7) 0.80592(6) 0.0351(3) Uani 1 1 d . . . . .
N34 N 0.99117(8) 0.30893(6) 0.62830(6) 0.0222(2) Uani 1 1 d . . . . .
H34N H 1.0358(13) 0.2863(10) 0.6372(9) 0.040(5) Uiso 1 1 d . . . . .
N35 N 0.93086(8) 0.38719(6) 0.56514(6) 0.0307(3) Uani 1 1 d . . . . .
N36 N 1.06690(8) 0.34443(6) 0.55497(6) 0.0274(3) Uani 1 1 d . . . . .
C33 C 0.86226(9) 0.38562(7) 0.75520(6) 0.0229(3) Uani 1 1 d . . . . .
C34 C 0.76130(11) 0.35492(8) 0.81153(7) 0.0315(3) Uani 1 1 d . . . . .
H34 H 0.719842 0.325553 0.820531 0.038 Uiso 1 1 calc R U . . .
C35 C 0.77476(13) 0.40870(9) 0.84559(8) 0.0428(4) Uani 1 1 d . . . . .
H35 H 0.744368 0.416847 0.878027 0.051 Uiso 1 1 calc R U . . .
C36 C 0.83470(14) 0.45004(9) 0.83005(9) 0.0455(5) Uani 1 1 d . . . . .
H36 H 0.845071 0.487720 0.852607 0.055 Uiso 1 1 calc R U . . .
C37 C 0.78607(9) 0.24761(7) 0.58938(6) 0.0226(3) Uani 1 1 d . . . . .
C38 C 0.81472(13) 0.16101(9) 0.53712(9) 0.0459(5) Uani 1 1 d . . . . .
H38 H 0.852954 0.129515 0.527339 0.055 Uiso 1 1 calc R U . . .
C39 C 0.73268(13) 0.15951(10) 0.50860(9) 0.0453(5) Uani 1 1 d . . . . .
H39 H 0.714179 0.128559 0.479394 0.054 Uiso 1 1 calc R U . . .
C40 C 0.67946(11) 0.20523(9) 0.52485(7) 0.0345(4) Uani 1 1 d . . . . .
H40 H 0.622194 0.205180 0.506782 0.041 Uiso 1 1 calc R U . . .
C41 C 0.98869(9) 0.23566(7) 0.76675(6) 0.0228(3) Uani 1 1 d . . . . .
C42 C 1.11203(10) 0.27073(8) 0.81888(7) 0.0290(3) Uani 1 1 d . . . . .
H42 H 1.158837 0.298857 0.823323 0.035 Uiso 1 1 calc R U . . .
C43 C 1.10732(11) 0.22552(9) 0.86192(8) 0.0378(4) Uani 1 1 d . . . . .
H43 H 1.149133 0.221710 0.895745 0.045 Uiso 1 1 calc R U . . .
C44 C 1.03807(12) 0.18616(9) 0.85278(8) 0.0430(4) Uani 1 1 d . . . . .
H44 H 1.032591 0.154525 0.881727 0.052 Uiso 1 1 calc R U . . .
C45 C 0.99643(9) 0.34812(7) 0.58135(6) 0.0223(3) Uani 1 1 d . . . . .
C46 C 0.93631(12) 0.42213(8) 0.51719(8) 0.0380(4) Uani 1 1 d . . . . .
H46 H 0.890547 0.449455 0.503618 0.046 Uiso 1 1 calc R U . . .
C47 C 1.00475(12) 0.42094(9) 0.48599(8) 0.0385(4) Uani 1 1 d . . . . .
H47 H 1.006861 0.446139 0.451566 0.046 Uiso 1 1 calc R U . . .
C48 C 1.06944(11) 0.38130(8) 0.50759(7) 0.0337(4) Uani 1 1 d . . . . .
H48 H 1.118343 0.380003 0.487935 0.040 Uiso 1 1 calc R U . . .
O1 O 0.58935(11) 0.07380(8) 0.87640(9) 0.0673(5) Uani 1 1 d . . . . .
C49 C 0.5644(2) 0.05614(19) 0.81672(15) 0.0986(11) Uani 1 1 d . . . . .
H49A H 0.547678 0.093838 0.792953 0.148 Uiso 1 1 calc R U . . .
H49B H 0.516533 0.026886 0.814547 0.148 Uiso 1 1 calc R U . . .
H49C H 0.611801 0.035398 0.801167 0.148 Uiso 1 1 calc R U . . .
C50 C 0.65835(13) 0.11232(10) 0.88742(9) 0.0448(5) Uani 1 1 d . . . . .
C51 C 0.68986(17) 0.12114(13) 0.94655(10) 0.0641(7) Uani 1 1 d . . . . .
H51 H 0.662857 0.102141 0.976936 0.077 Uiso 1 1 calc R U . . .
C52 C 0.76019(19) 0.15744(16) 0.96082(12) 0.0801(10) Uani 1 1 d . . . . .
H52 H 0.782476 0.163201 1.001449 0.096 Uiso 1 1 calc R U . . .
C53 C 0.79969(16) 0.18605(13) 0.91709(15) 0.0759(9) Uani 1 1 d . . . . .
H53 H 0.849066 0.210849 0.927575 0.091 Uiso 1 1 calc R U . . .
C54 C 0.76674(14) 0.17823(10) 0.85829(11) 0.0535(5) Uani 1 1 d . . . . .
H54 H 0.792748 0.198387 0.828029 0.064 Uiso 1 1 calc R U . . .
C55 C 0.69648(12) 0.14141(9) 0.84333(8) 0.0406(4) Uani 1 1 d . . . . .
H55 H 0.673971 0.135863 0.802712 0.049 Uiso 1 1 calc R U . . .
O2 O 0.42483(9) 0.06925(7) 0.63810(7) 0.0495(3) Uani 0.407(13) 1 d . . P A 1
C56 C 0.39768(18) 0.10090(12) 0.68802(11) 0.0653(7) Uani 0.407(13) 1 d . . P A 1
H56A H 0.354706 0.132465 0.673890 0.098 Uiso 0.407(13) 1 calc R U P A 1
H56B H 0.446137 0.121862 0.711113 0.098 Uiso 0.407(13) 1 calc R U P A 1
H56C H 0.373610 0.070027 0.713218 0.098 Uiso 0.407(13) 1 calc R U P A 1
C57 C 0.3664(5) 0.0555(4) 0.5948(4) 0.0381(6) Uani 0.407(13) 1 d G . P A 1
C58 C 0.3851(4) 0.0205(4) 0.5464(5) 0.050(2) Uani 0.407(13) 1 d G . P A 1
H58 H 0.441015 0.005751 0.545216 0.060 Uiso 0.407(13) 1 calc R U P A 1
C59 C 0.3219(6) 0.0071(3) 0.4997(4) 0.053(2) Uani 0.407(13) 1 d G . P A 1
H59 H 0.334627 -0.016813 0.466605 0.064 Uiso 0.407(13) 1 calc R U P A 1
C60 C 0.2400(5) 0.0287(5) 0.5014(3) 0.073(3) Uani 0.407(13) 1 d G . P A 1
H60 H 0.196785 0.019529 0.469508 0.087 Uiso 0.407(13) 1 calc R U P A 1
C61 C 0.2213(4) 0.0637(6) 0.5498(3) 0.082(3) Uani 0.407(13) 1 d G . P A 1
H61 H 0.165331 0.078435 0.551022 0.098 Uiso 0.407(13) 1 calc R U P A 1
C62 C 0.2845(6) 0.0771(4) 0.5965(3) 0.048(2) Uani 0.407(13) 1 d G . P A 1
H62 H 0.271718 0.101000 0.629633 0.058 Uiso 0.407(13) 1 calc R U P A 1
O2A O 0.42483(9) 0.06925(7) 0.63810(7) 0.0495(3) Uani 0.593(13) 1 d . . P A 2
C56A C 0.39768(18) 0.10090(12) 0.68802(11) 0.0653(7) Uani 0.593(13) 1 d . . P A
2
H56D H 0.373247 0.142178 0.674878 0.098 Uiso 0.593(13) 1 d R U P A 2
H56E H 0.446246 0.107456 0.718358 0.098 Uiso 0.593(13) 1 d R U P A 2
H56F H 0.355035 0.075375 0.703647 0.098 Uiso 0.593(13) 1 d R U P A 2
C57A C 0.3661(3) 0.0491(3) 0.5920(3) 0.0381(6) Uani 0.593(13) 1 d G . P A 2
C58A C 0.4028(3) 0.0182(3) 0.5479(3) 0.0480(14) Uani 0.593(13) 1 d G . P A 2
H58A H 0.462425 0.012893 0.551924 0.058 Uiso 0.593(13) 1 calc R U P A 2
C59A C 0.3524(4) -0.0050(3) 0.4978(3) 0.0663(19) Uani 0.593(13) 1 d G . P A 2
H59A H 0.377481 -0.026135 0.467665 0.080 Uiso 0.593(13) 1 calc R U P A 2
C60A C 0.2652(3) 0.0027(3) 0.4919(3) 0.081(2) Uani 0.593(13) 1 d G . P A 2
H60A H 0.230667 -0.013097 0.457671 0.097 Uiso 0.593(13) 1 calc R U P A 2
C61A C 0.2284(3) 0.0337(3) 0.5360(3) 0.080(3) Uani 0.593(13) 1 d G . P A 2
H61A H 0.168797 0.038969 0.531934 0.096 Uiso 0.593(13) 1 calc R U P A 2
C62A C 0.2789(3) 0.0569(3) 0.5860(3) 0.0536(16) Uani 0.593(13) 1 d G . P A 2
H62A H 0.253739 0.077997 0.616193 0.064 Uiso 0.593(13) 1 calc R U P A 2
O3 O 0.14169(18) 0.08682(14) 0.39550(12) 0.0496(7) Uani 0.5 1 d . . P B -1
C63 C 0.1057(3) 0.0569(2) 0.3426(2) 0.0610(12) Uani 0.5 1 d . . P B -1
H63A H 0.063409 0.026142 0.351636 0.092 Uiso 0.5 1 calc R U P B -1
H63B H 0.150110 0.035203 0.324474 0.092 Uiso 0.5 1 calc R U P B -1
H63C H 0.078652 0.088643 0.314835 0.092 Uiso 0.5 1 calc R U P B -1
C64 C 0.0899(3) 0.12425(19) 0.42390(16) 0.0333(8) Uani 0.5 1 d . . P B -1
C65 C 0.1288(2) 0.15645(16) 0.47370(15) 0.0352(7) Uani 0.5 1 d . . P B -1
H65 H 0.187427 0.150623 0.486645 0.042 Uiso 0.5 1 calc R U P B -1
C66 C 0.0825(3) 0.1965(2) 0.50405(19) 0.0390(10) Uani 0.5 1 d . . P B -1
H66 H 0.109731 0.218039 0.538118 0.047 Uiso 0.5 1 calc R U P B -1
C67 C -0.0031(7) 0.2066(5) 0.4863(6) 0.050(2) Uani 0.5 1 d . . P B -1
H67 H -0.034361 0.235752 0.506540 0.060 Uiso 0.5 1 calc R U P B -1
C68 C -0.0416(3) 0.1720(2) 0.4373(2) 0.0539(11) Uani 0.5 1 d . . P B -1
H68 H -0.100760 0.176198 0.425597 0.065 Uiso 0.5 1 calc R U P B -1
C69 C 0.0041(2) 0.1318(2) 0.40563(17) 0.0415(8) Uani 0.5 1 d . . P B -1
H69 H -0.022904 0.109648 0.371865 0.050 Uiso 0.5 1 calc R U P B -1
O4 O -0.0056(2) -0.13104(13) 0.49425(14) 0.0533(7) Uani 0.5 1 d . . P C -1
C70 C -0.0223(8) -0.1937(5) 0.5071(7) 0.072(4) Uani 0.5 1 d . . P C -1
H70A H 0.009966 -0.205442 0.545348 0.108 Uiso 0.5 1 calc R U P C -1
H70B H -0.005717 -0.221061 0.475704 0.108 Uiso 0.5 1 calc R U P C -1
H70C H -0.082841 -0.198894 0.509113 0.108 Uiso 0.5 1 calc R U P C -1
C71 C -0.0226(2) -0.08561(19) 0.5335(2) 0.0460(9) Uani 0.5 1 d . . P C -1
C72 C -0.0070(3) -0.02369(19) 0.5163(2) 0.0543(11) Uani 0.5 1 d . . P C -1
H72 H 0.016378 -0.016283 0.480548 0.065 Uiso 0.5 1 calc R U P C -1
C73 C -0.0253(3) 0.0261(2) 0.5505(3) 0.0723(16) Uani 0.5 1 d . . P C -1
H73 H -0.014570 0.068029 0.538656 0.087 Uiso 0.5 1 calc R U P C -1
C74 C -0.0590(3) 0.0158(3) 0.6019(3) 0.082(2) Uani 0.5 1 d . . P C -1
H74 H -0.073809 0.050728 0.624650 0.098 Uiso 0.5 1 calc R U P C -1
C75 C -0.0717(3) -0.0437(4) 0.6207(3) 0.0778(17) Uani 0.5 1 d . . P C -1
H75 H -0.092788 -0.050223 0.657428 0.093 Uiso 0.5 1 calc R U P C -1
C76 C -0.0533(3) -0.0968(3) 0.5854(2) 0.0586(12) Uani 0.5 1 d . . P C -1
H76 H -0.062385 -0.138768 0.598088 0.070 Uiso 0.5 1 calc R U P C -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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Si1 N4 107.43(6) . . ?
N7 Si1 N10 108.57(6) . . ?
N4 Si1 N10 113.07(6) . . ?
N7 Si1 N1 112.77(7) . . ?
N4 Si1 N1 107.83(6) . . ?
N10 Si1 N1 107.28(6) . . ?
C1 N1 Si1 127.91(11) . . ?
C1 N1 H1N 115.9(14) . . ?
Si1 N1 H1N 115.3(14) . . ?
C2 N2 C1 115.94(14) . . ?
C4 N3 C1 115.29(15) . . ?
C5 N4 Si1 126.84(10) . . ?
C5 N4 H4N 114.1(14) . . ?
Si1 N4 H4N 118.9(14) . . ?
C6 N5 C5 115.68(13) . . ?
C8 N6 C5 115.90(13) . . ?
C9 N7 Si1 129.32(11) . . ?
C9 N7 H7N 113.5(14) . . ?
Si1 N7 H7N 115.7(14) . . ?
C10 N8 C9 116.21(14) . . ?
C12 N9 C9 115.10(15) . . ?
C13 N10 Si1 127.34(10) . . ?
C13 N10 H10N 114.3(14) . . ?
Si1 N10 H10N 118.4(14) . . ?
C14 N11 C13 115.67(14) . . ?
C16 N12 C13 116.00(14) . . ?
N3 C1 N2 125.98(14) . . ?
N3 C1 N1 116.66(14) . . ?
N2 C1 N1 117.36(13) . . ?
N2 C2 C3 122.66(17) . . ?
N2 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C4 C3 C2 116.46(16) . . ?
C4 C3 H3 121.8 . . ?
C2 C3 H3 121.8 . . ?
N3 C4 C3 123.66(16) . . ?
N3 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
N6 C5 N5 125.65(13) . . ?
N6 C5 N4 117.49(12) . . ?
N5 C5 N4 116.85(12) . . ?
N5 C6 C7 123.39(15) . . ?
N5 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
C8 C7 C6 116.02(15) . . ?
C8 C7 H7 122.0 . . ?
C6 C7 H7 122.0 . . ?
N6 C8 C7 123.13(15) . . ?
N6 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
N8 C9 N9 125.90(14) . . ?
N8 C9 N7 117.57(14) . . ?
N9 C9 N7 116.53(14) . . ?
N8 C10 C11 122.68(16) . . ?
N8 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 116.32(15) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
N9 C12 C11 123.78(17) . . ?
N9 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
N12 C13 N11 125.81(14) . . ?
N12 C13 N10 117.39(13) . . ?
N11 C13 N10 116.80(13) . . ?
N11 C14 C15 123.12(16) . . ?
N11 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C16 C15 C14 116.45(16) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
N12 C16 C15 122.92(16) . . ?
N12 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
N16 Si2 N13 109.10(6) . . ?
N16 Si2 N22 112.34(6) . . ?
N13 Si2 N22 108.53(6) . . ?
N16 Si2 N19 109.11(6) . . ?
N13 Si2 N19 108.96(6) . . ?
N22 Si2 N19 108.75(6) . . ?
C17 N13 Si2 125.78(10) . . ?
C17 N13 H13N 114.6(13) . . ?
Si2 N13 H13N 113.4(13) . . ?
C18 N14 C17 116.21(13) . . ?
C20 N15 C17 115.89(14) . . ?
C21 N16 Si2 125.35(10) . . ?
C21 N16 H16N 116.3(13) . . ?
Si2 N16 H16N 118.2(13) . . ?
C22 N17 C21 116.02(13) . . ?
C24 N18 C21 115.38(14) . . ?
C25 N19 Si2 124.98(10) . . ?
C25 N19 H19N 113.7(14) . . ?
Si2 N19 H19N 116.0(14) . . ?
C26 N20 C25 116.27(13) . . ?
C28 N21 C25 115.66(14) . . ?
C29 N22 Si2 128.23(10) . . ?
C29 N22 H22N 113.2(13) . . ?
Si2 N22 H22N 118.6(13) . . ?
C30 N23 C29 115.82(14) . . ?
C32 N24 C29 116.31(13) . . ?
N15 C17 N14 125.63(14) . . ?
N15 C17 N13 116.84(13) . . ?
N14 C17 N13 117.53(13) . . ?
N14 C18 C19 122.67(15) . . ?
N14 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 116.47(16) . . ?
C18 C19 H19 121.8 . . ?
C20 C19 H19 121.8 . . ?
N15 C20 C19 123.09(16) . . ?
N15 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
N18 C21 N17 125.84(13) . . ?
N18 C21 N16 117.81(13) . . ?
N17 C21 N16 116.35(12) . . ?
N17 C22 C23 123.18(16) . . ?
N17 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C24 C23 C22 115.98(15) . . ?
C24 C23 H23 122.0 . . ?
C22 C23 H23 122.0 . . ?
N18 C24 C23 123.55(15) . . ?
N18 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
N21 C25 N20 125.56(14) . . ?
N21 C25 N19 117.43(13) . . ?
N20 C25 N19 117.00(13) . . ?
N20 C26 C27 122.68(15) . . ?
N20 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C28 116.11(16) . . ?
C26 C27 H27 121.9 . . ?
C28 C27 H27 121.9 . . ?
N21 C28 C27 123.64(16) . . ?
N21 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
N23 C29 N24 125.35(13) . . ?
N23 C29 N22 117.47(13) . . ?
N24 C29 N22 117.18(13) . . ?
N23 C30 C31 123.38(16) . . ?
N23 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
C32 C31 C30 116.08(15) . . ?
C32 C31 H31 122.0 . . ?
C30 C31 H31 122.0 . . ?
N24 C32 C31 123.04(15) . . ?
N24 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
N28 Si3 N25 107.78(6) . . ?
N28 Si3 N34 113.35(6) . . ?
N25 Si3 N34 107.66(6) . . ?
N28 Si3 N31 108.10(6) . . ?
N25 Si3 N31 111.48(6) . . ?
N34 Si3 N31 108.52(6) . . ?
C33 N25 Si3 126.93(11) . . ?
C33 N25 H25N 113.5(14) . . ?
Si3 N25 H25N 117.1(14) . . ?
C34 N26 C33 116.39(13) . . ?
C36 N27 C33 115.48(14) . . ?
C37 N28 Si3 129.22(11) . . ?
C37 N28 H28N 113.7(13) . . ?
Si3 N28 H28N 117.1(13) . . ?
C38 N29 C37 115.31(15) . . ?
C40 N30 C37 116.44(14) . . ?
C41 N31 Si3 127.20(10) . . ?
C41 N31 H31N 113.5(14) . . ?
Si3 N31 H31N 114.6(14) . . ?
C42 N32 C41 116.32(13) . . ?
C44 N33 C41 115.52(14) . . ?
C45 N34 Si3 127.39(10) . . ?
C45 N34 H34N 112.8(13) . . ?
Si3 N34 H34N 119.7(13) . . ?
C46 N35 C45 115.58(14) . . ?
C48 N36 C45 116.27(14) . . ?
N26 C33 N27 125.71(14) . . ?
N26 C33 N25 117.24(13) . . ?
N27 C33 N25 117.05(13) . . ?
N26 C34 C35 122.48(15) . . ?
N26 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C36 116.31(16) . . ?
C34 C35 H35 121.8 . . ?
C36 C35 H35 121.8 . . ?
N27 C36 C35 123.62(16) . . ?
N27 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
N29 C37 N30 125.69(14) . . ?
N29 C37 N28 117.50(13) . . ?
N30 C37 N28 116.81(13) . . ?
N29 C38 C39 123.55(17) . . ?
N29 C38 H38 118.2 . . ?
C39 C38 H38 118.2 . . ?
C40 C39 C38 116.15(16) . . ?
C40 C39 H39 121.9 . . ?
C38 C39 H39 121.9 . . ?
N30 C40 C39 122.85(16) . . ?
N30 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
N33 C41 N32 125.50(14) . . ?
N33 C41 N31 116.91(13) . . ?
N32 C41 N31 117.58(13) . . ?
N32 C42 C43 122.93(15) . . ?
N32 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C42 C43 C44 115.67(16) . . ?
C42 C43 H43 122.2 . . ?
C44 C43 H43 122.2 . . ?
N33 C44 C43 124.06(16) . . ?
N33 C44 H44 118.0 . . ?
C43 C44 H44 118.0 . . ?
N35 C45 N36 125.45(14) . . ?
N35 C45 N34 117.43(13) . . ?
N36 C45 N34 117.12(13) . . ?
N35 C46 C47 123.64(16) . . ?
N35 C46 H46 118.2 . . ?
C47 C46 H46 118.2 . . ?
C48 C47 C46 116.02(16) . . ?
C48 C47 H47 122.0 . . ?
C46 C47 H47 122.0 . . ?
N36 C48 C47 122.95(16) . . ?
N36 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C50 O1 C49 116.77(19) . . ?
O1 C49 H49A 109.5 . . ?
O1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C50 C51 116.0(2) . . ?
O1 C50 C55 123.76(19) . . ?
C51 C50 C55 120.3(2) . . ?
C52 C51 C50 119.2(2) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C51 C52 C53 121.1(2) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 119.3(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C55 C54 C53 120.1(2) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C50 119.9(2) . . ?
C54 C55 H55 120.0 . . ?
C50 C55 H55 120.0 . . ?
C57 O2 C56 116.2(5) . . ?
O2 C56 H56A 109.5 . . ?
O2 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O2 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O2 C57 C58 120.7(8) . . ?
O2 C57 C62 119.3(8) . . ?
C58 C57 C62 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?
C57A O2A C56A 119.9(4) . . ?
O2A C56A H56D 109.0 . . ?
O2A C56A H56E 109.2 . . ?
H56D C56A H56E 109.4 . . ?
O2A C56A H56F 109.2 . . ?
H56D C56A H56F 109.6 . . ?
H56E C56A H56F 110.5 . . ?
O2A C57A C58A 112.5(3) . . ?
O2A C57A C62A 127.5(3) . . ?
C58A C57A C62A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C62A C57A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C57A C62A H62A 120.0 . . ?
C64 O3 C63 117.3(3) . . ?
O3 C63 H63A 109.5 . . ?
O3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O3 C64 C69 124.2(4) . . ?
O3 C64 C65 115.7(4) . . ?
C69 C64 C65 120.1(3) . . ?
C66 C65 C64 119.9(4) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 121.7(6) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C66 C67 C68 117.3(8) . . ?
C66 C67 H67 121.3 . . ?
C68 C67 H67 121.3 . . ?
C69 C68 C67 121.8(5) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C68 C69 C64 119.0(4) . . ?
C68 C69 H69 120.5 . . ?
C64 C69 H69 120.5 . . ?
C71 O4 C70 118.5(6) . . ?
O4 C70 H70A 109.5 . . ?
O4 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O4 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 O4 124.8(4) . . ?
C76 C71 C72 120.3(5) . . ?
O4 C71 C72 114.9(4) . . ?
C73 C72 C71 120.3(5) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.1(5) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C75 C74 C73 120.7(5) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C76 120.2(6) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 118.2(6) . . ?
C71 C76 H76 120.9 . . ?
C75 C76 H76 120.9 . . ?
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 N7 1.7153(14) . ?
Si1 N4 1.7180(12) . ?
Si1 N10 1.7189(13) . ?
Si1 N1 1.7218(13) . ?
N1 C1 1.361(2) . ?
N1 H1N 0.85(2) . ?
N2 C2 1.337(2) . ?
N2 C1 1.348(2) . ?
N3 C4 1.335(2) . ?
N3 C1 1.3471(19) . ?
N4 C5 1.3627(18) . ?
N4 H4N 0.84(2) . ?
N5 C6 1.332(2) . ?
N5 C5 1.3450(18) . ?
N6 C8 1.338(2) . ?
N6 C5 1.3444(18) . ?
N7 C9 1.3648(19) . ?
N7 H7N 0.82(2) . ?
N8 C10 1.3350(19) . ?
N8 C9 1.344(2) . ?
N9 C12 1.337(2) . ?
N9 C9 1.346(2) . ?
N10 C13 1.3604(19) . ?
N10 H10N 0.83(2) . ?
N11 C14 1.330(2) . ?
N11 C13 1.3504(19) . ?
N12 C16 1.332(2) . ?
N12 C13 1.3468(19) . ?
C2 C3 1.378(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.380(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.374(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
Si2 N16 1.7181(12) . ?
Si2 N13 1.7192(13) . ?
Si2 N22 1.7196(12) . ?
Si2 N19 1.7272(13) . ?
N13 C17 1.3678(19) . ?
N13 H13N 0.86(2) . ?
N14 C18 1.335(2) . ?
N14 C17 1.3489(18) . ?
N15 C20 1.336(2) . ?
N15 C17 1.3427(19) . ?
N16 C21 1.3629(18) . ?
N16 H16N 0.88(2) . ?
N17 C22 1.331(2) . ?
N17 C21 1.3460(19) . ?
N18 C24 1.339(2) . ?
N18 C21 1.3455(18) . ?
N19 C25 1.3632(19) . ?
N19 H19N 0.81(2) . ?
N20 C26 1.335(2) . ?
N20 C25 1.3486(19) . ?
N21 C28 1.329(2) . ?
N21 C25 1.3447(19) . ?
N22 C29 1.3605(18) . ?
N22 H22N 0.86(2) . ?
N23 C30 1.334(2) . ?
N23 C29 1.3454(19) . ?
N24 C32 1.332(2) . ?
N24 C29 1.3504(18) . ?
C18 C19 1.377(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.378(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C26 C27 1.377(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 C31 1.380(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
Si3 N28 1.7158(13) . ?
Si3 N25 1.7166(13) . ?
Si3 N34 1.7200(13) . ?
Si3 N31 1.7202(13) . ?
N25 C33 1.3663(19) . ?
N25 H25N 0.83(2) . ?
N26 C34 1.339(2) . ?
N26 C33 1.3457(19) . ?
N27 C36 1.334(2) . ?
N27 C33 1.3459(19) . ?
N28 C37 1.3623(19) . ?
N28 H28N 0.86(2) . ?
N29 C38 1.334(2) . ?
N29 C37 1.3448(19) . ?
N30 C40 1.329(2) . ?
N30 C37 1.3464(19) . ?
N31 C41 1.3648(19) . ?
N31 H31N 0.84(2) . ?
N32 C42 1.335(2) . ?
N32 C41 1.3490(18) . ?
N33 C44 1.331(2) . ?
N33 C41 1.3425(19) . ?
N34 C45 1.3615(19) . ?
N34 H34N 0.86(2) . ?
N35 C46 1.328(2) . ?
N35 C45 1.3456(19) . ?
N36 C48 1.333(2) . ?
N36 C45 1.3457(19) . ?
C34 C35 1.376(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 C39 1.381(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C42 C43 1.376(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C46 C47 1.379(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.369(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
O1 C50 1.366(3) . ?
O1 C49 1.409(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.380(3) . ?
C50 C55 1.383(3) . ?
C51 C52 1.363(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.370(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
O2 C57 1.293(6) . ?
O2 C56 1.432(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
O2A C57A 1.375(5) . ?
O2A C56A 1.432(3) . ?
C56A H56D 0.9865 . ?
C56A H56E 0.9747 . ?
C56A H56F 0.9725 . ?
C57A C58A 1.3900 . ?
C57A C62A 1.3900 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.3900 . ?
C59A H59A 0.9500 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A H62A 0.9500 . ?
O3 C64 1.367(5) . ?
O3 C63 1.409(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C69 1.385(5) . ?
C64 C65 1.392(5) . ?
C65 C66 1.370(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.388(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.402(13) . ?
C67 H67 0.9500 . ?
C68 C69 1.384(6) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
O4 C71 1.362(5) . ?
O4 C70 1.392(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C76 1.357(7) . ?
C71 C72 1.399(6) . ?
C72 C73 1.364(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.364(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.353(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.434(8) . ?
C75 H75 0.9500 . ?
C76 H76 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
N7 Si1 N1 C1 -53.91(14) . . . . ?
N4 Si1 N1 C1 64.52(14) . . . . ?
N10 Si1 N1 C1 -173.40(12) . . . . ?
N7 Si1 N4 C5 -68.25(14) . . . . ?
N10 Si1 N4 C5 51.51(14) . . . . ?
N1 Si1 N4 C5 169.94(12) . . . . ?
N4 Si1 N7 C9 -170.82(13) . . . . ?
N10 Si1 N7 C9 66.59(15) . . . . ?
N1 Si1 N7 C9 -52.15(16) . . . . ?
N7 Si1 N10 C13 174.71(12) . . . . ?
N4 Si1 N10 C13 55.60(14) . . . . ?
N1 Si1 N10 C13 -63.15(14) . . . . ?
C4 N3 C1 N2 -0.3(2) . . . . ?
C4 N3 C1 N1 178.97(14) . . . . ?
C2 N2 C1 N3 -0.2(2) . . . . ?
C2 N2 C1 N1 -179.50(13) . . . . ?
Si1 N1 C1 N3 176.79(11) . . . . ?
Si1 N1 C1 N2 -3.9(2) . . . . ?
C1 N2 C2 C3 0.2(2) . . . . ?
N2 C2 C3 C4 0.3(3) . . . . ?
C1 N3 C4 C3 0.9(3) . . . . ?
C2 C3 C4 N3 -0.9(3) . . . . ?
C8 N6 C5 N5 -5.2(2) . . . . ?
C8 N6 C5 N4 175.40(14) . . . . ?
C6 N5 C5 N6 4.4(2) . . . . ?
C6 N5 C5 N4 -176.17(14) . . . . ?
Si1 N4 C5 N6 -173.32(11) . . . . ?
Si1 N4 C5 N5 7.2(2) . . . . ?
C5 N5 C6 C7 0.2(2) . . . . ?
N5 C6 C7 C8 -3.5(3) . . . . ?
C5 N6 C8 C7 1.3(3) . . . . ?
C6 C7 C8 N6 2.7(3) . . . . ?
C10 N8 C9 N9 -0.4(2) . . . . ?
C10 N8 C9 N7 -179.98(13) . . . . ?
C12 N9 C9 N8 0.4(3) . . . . ?
C12 N9 C9 N7 179.92(17) . . . . ?
Si1 N7 C9 N8 -5.5(2) . . . . ?
Si1 N7 C9 N9 174.95(13) . . . . ?
C9 N8 C10 C11 -0.1(2) . . . . ?
N8 C10 C11 C12 0.6(3) . . . . ?
C9 N9 C12 C11 0.2(3) . . . . ?
C10 C11 C12 N9 -0.7(3) . . . . ?
C16 N12 C13 N11 1.6(2) . . . . ?
C16 N12 C13 N10 -177.95(14) . . . . ?
C14 N11 C13 N12 -1.2(2) . . . . ?
C14 N11 C13 N10 178.32(14) . . . . ?
Si1 N10 C13 N12 177.56(11) . . . . ?
Si1 N10 C13 N11 -2.02(19) . . . . ?
C13 N11 C14 C15 -0.4(2) . . . . ?
N11 C14 C15 C16 1.4(3) . . . . ?
C13 N12 C16 C15 -0.4(3) . . . . ?
C14 C15 C16 N12 -1.0(3) . . . . ?
N16 Si2 N13 C17 75.61(13) . . . . ?
N22 Si2 N13 C17 -161.69(12) . . . . ?
N19 Si2 N13 C17 -43.43(14) . . . . ?
N13 Si2 N16 C21 175.08(11) . . . . ?
N22 Si2 N16 C21 54.70(13) . . . . ?
N19 Si2 N16 C21 -65.98(13) . . . . ?
N16 Si2 N19 C25 -161.82(12) . . . . ?
N13 Si2 N19 C25 -42.79(14) . . . . ?
N22 Si2 N19 C25 75.33(13) . . . . ?
N16 Si2 N22 C29 54.26(14) . . . . ?
N13 Si2 N22 C29 -66.46(13) . . . . ?
N19 Si2 N22 C29 175.15(12) . . . . ?
C20 N15 C17 N14 2.4(2) . . . . ?
C20 N15 C17 N13 -178.32(15) . . . . ?
C18 N14 C17 N15 -1.8(2) . . . . ?
C18 N14 C17 N13 178.93(14) . . . . ?
Si2 N13 C17 N15 158.09(12) . . . . ?
Si2 N13 C17 N14 -22.60(19) . . . . ?
C17 N14 C18 C19 -0.3(3) . . . . ?
N14 C18 C19 C20 1.5(3) . . . . ?
C17 N15 C20 C19 -1.0(3) . . . . ?
C18 C19 C20 N15 -0.8(3) . . . . ?
C24 N18 C21 N17 -1.7(2) . . . . ?
C24 N18 C21 N16 178.58(13) . . . . ?
C22 N17 C21 N18 2.7(2) . . . . ?
C22 N17 C21 N16 -177.56(13) . . . . ?
Si2 N16 C21 N18 -176.08(10) . . . . ?
Si2 N16 C21 N17 4.16(18) . . . . ?
C21 N17 C22 C23 -1.7(2) . . . . ?
N17 C22 C23 C24 -0.1(3) . . . . ?
C21 N18 C24 C23 -0.4(2) . . . . ?
C22 C23 C24 N18 1.2(3) . . . . ?
C28 N21 C25 N20 2.8(2) . . . . ?
C28 N21 C25 N19 -177.88(15) . . . . ?
C26 N20 C25 N21 -2.7(2) . . . . ?
C26 N20 C25 N19 178.03(14) . . . . ?
Si2 N19 C25 N21 159.39(12) . . . . ?
Si2 N19 C25 N20 -21.27(19) . . . . ?
C25 N20 C26 C27 0.2(2) . . . . ?
N20 C26 C27 C28 1.8(3) . . . . ?
C25 N21 C28 C27 -0.5(3) . . . . ?
C26 C27 C28 N21 -1.6(3) . . . . ?
C30 N23 C29 N24 1.8(2) . . . . ?
C30 N23 C29 N22 -178.41(14) . . . . ?
C32 N24 C29 N23 -1.6(2) . . . . ?
C32 N24 C29 N22 178.56(14) . . . . ?
Si2 N22 C29 N23 -1.8(2) . . . . ?
Si2 N22 C29 N24 178.09(10) . . . . ?
C29 N23 C30 C31 -0.7(3) . . . . ?
N23 C30 C31 C32 -0.4(3) . . . . ?
C29 N24 C32 C31 0.3(3) . . . . ?
C30 C31 C32 N24 0.6(3) . . . . ?
N28 Si3 N25 C33 68.65(14) . . . . ?
N34 Si3 N25 C33 -168.75(12) . . . . ?
N31 Si3 N25 C33 -49.83(14) . . . . ?
N25 Si3 N28 C37 175.81(13) . . . . ?
N34 Si3 N28 C37 56.77(15) . . . . ?
N31 Si3 N28 C37 -63.57(14) . . . . ?
N28 Si3 N31 C41 -164.71(12) . . . . ?
N25 Si3 N31 C41 -46.43(14) . . . . ?
N34 Si3 N31 C41 71.97(14) . . . . ?
N28 Si3 N34 C45 52.40(14) . . . . ?
N25 Si3 N34 C45 -66.71(14) . . . . ?
N31 Si3 N34 C45 172.50(12) . . . . ?
C34 N26 C33 N27 -1.1(2) . . . . ?
C34 N26 C33 N25 179.35(14) . . . . ?
C36 N27 C33 N26 1.6(3) . . . . ?
C36 N27 C33 N25 -178.93(16) . . . . ?
Si3 N25 C33 N26 -10.0(2) . . . . ?
Si3 N25 C33 N27 170.40(12) . . . . ?
C33 N26 C34 C35 -0.2(2) . . . . ?
N26 C34 C35 C36 0.9(3) . . . . ?
C33 N27 C36 C35 -0.7(3) . . . . ?
C34 C35 C36 N27 -0.4(3) . . . . ?
C38 N29 C37 N30 1.3(2) . . . . ?
C38 N29 C37 N28 -178.51(16) . . . . ?
C40 N30 C37 N29 -1.1(2) . . . . ?
C40 N30 C37 N28 178.76(14) . . . . ?
Si3 N28 C37 N29 -2.7(2) . . . . ?
Si3 N28 C37 N30 177.45(11) . . . . ?
C37 N29 C38 C39 -0.2(3) . . . . ?
N29 C38 C39 C40 -1.0(3) . . . . ?
C37 N30 C40 C39 -0.3(2) . . . . ?
C38 C39 C40 N30 1.3(3) . . . . ?
C44 N33 C41 N32 0.7(2) . . . . ?
C44 N33 C41 N31 179.72(16) . . . . ?
C42 N32 C41 N33 -0.2(2) . . . . ?
C42 N32 C41 N31 -179.29(13) . . . . ?
Si3 N31 C41 N33 162.81(12) . . . . ?
Si3 N31 C41 N32 -18.1(2) . . . . ?
C41 N32 C42 C43 -0.2(2) . . . . ?
N32 C42 C43 C44 0.1(3) . . . . ?
C41 N33 C44 C43 -0.7(3) . . . . ?
C42 C43 C44 N33 0.3(3) . . . . ?
C46 N35 C45 N36 3.5(2) . . . . ?
C46 N35 C45 N34 -176.42(14) . . . . ?
C48 N36 C45 N35 -2.5(2) . . . . ?
C48 N36 C45 N34 177.36(14) . . . . ?
Si3 N34 C45 N35 -0.9(2) . . . . ?
Si3 N34 C45 N36 179.19(11) . . . . ?
C45 N35 C46 C47 -1.8(3) . . . . ?
N35 C46 C47 C48 -0.6(3) . . . . ?
C45 N36 C48 C47 -0.2(2) . . . . ?
C46 C47 C48 N36 1.7(3) . . . . ?
C49 O1 C50 C51 -170.2(2) . . . . ?
C49 O1 C50 C55 9.5(3) . . . . ?
O1 C50 C51 C52 178.01(19) . . . . ?
C55 C50 C51 C52 -1.7(3) . . . . ?
C50 C51 C52 C53 0.8(3) . . . . ?
C51 C52 C53 C54 0.7(4) . . . . ?
C52 C53 C54 C55 -1.3(3) . . . . ?
C53 C54 C55 C50 0.3(3) . . . . ?
O1 C50 C55 C54 -178.53(18) . . . . ?
C51 C50 C55 C54 1.2(3) . . . . ?
C56 O2 C57 C58 -175.0(3) . . . . ?
C56 O2 C57 C62 6.2(6) . . . . ?
O2 C57 C58 C59 -178.8(6) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
O2 C57 C62 C61 178.8(6) . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C56A O2A C57A C58A -178.69(17) . . . . ?
C56A O2A C57A C62A 1.6(4) . . . . ?
O2A C57A C58A C59A -179.7(3) . . . . ?
C62A C57A C58A C59A 0.0 . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C58A C59A C60A C61A 0.0 . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C57A 0.0 . . . . ?
O2A C57A C62A C61A 179.7(4) . . . . ?
C58A C57A C62A C61A 0.0 . . . . ?
C63 O3 C64 C69 3.5(6) . . . . ?
C63 O3 C64 C65 -175.7(4) . . . . ?
O3 C64 C65 C66 178.1(3) . . . . ?
C69 C64 C65 C66 -1.2(6) . . . . ?
C64 C65 C66 C67 -0.4(9) . . . . ?
C65 C66 C67 C68 2.6(14) . . . . ?
C66 C67 C68 C69 -3.4(14) . . . . ?
C67 C68 C69 C64 1.9(9) . . . . ?
O3 C64 C69 C68 -178.7(4) . . . . ?
C65 C64 C69 C68 0.5(6) . . . . ?
C70 O4 C71 C76 1.5(9) . . . . ?
C70 O4 C71 C72 -177.7(7) . . . . ?
C76 C71 C72 C73 -2.3(6) . . . . ?
O4 C71 C72 C73 177.0(4) . . . . ?
C71 C72 C73 C74 0.0(7) . . . . ?
C72 C73 C74 C75 2.6(8) . . . . ?
C73 C74 C75 C76 -2.9(8) . . . . ?
O4 C71 C76 C75 -177.2(4) . . . . ?
C72 C71 C76 C75 2.0(7) . . . . ?
C74 C75 C76 C71 0.5(8) . . . . ?
