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#$Date: 2024-10-10 01:20:23 +0300 (Thu, 10 Oct 2024) $
#$Revision: 295411 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572853.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_1572853
loop_
_publ_author_name
'Balayan, Kajal'
'Sharma, Himanshu'
'Vanka, Kumar'
'Gonnade, Rajesh G.'
'Sen, Sakya Singha'
_publ_section_title
;
 Uncovering diverse reactivity of NHCs with diazoalkane: C-H activation,
 C=C bond formation, and access to N-heterocyclic methylenehydrazine
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC05740F
_journal_year                    2024
_chemical_formula_moiety         'C15 H30 N4 Si'
_chemical_formula_sum            'C15 H30 N4 Si'
_chemical_formula_weight         294.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-10 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                105.886(4)
_cell_angle_beta                 94.060(5)
_cell_angle_gamma                91.388(4)
_cell_formula_units_Z            8
_cell_length_a                   10.1752(12)
_cell_length_b                   18.596(3)
_cell_length_c                   19.949(3)
_cell_measurement_reflns_used    9665
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      2.35
_cell_volume                     3617.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            106350
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.234
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.1553
_exptl_absorpt_correction_T_min  0.1167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         13424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.1004
_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)+25.4928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2341
_refine_ls_wR_factor_ref         0.2381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11761
_reflns_number_total             13424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05740f2.cif
_cod_data_source_block           mo_KB_ItBuTMSCHN2_0m_a
_cod_original_cell_volume        3617.7(8)
_cod_database_code               1572853
_shelx_shelxl_version_number     2018/3
_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   0.960
_shelx_estimated_absorpt_t_max   0.976
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.01399(14) 0.80345(8) 0.14424(8) 0.0217(3) Uani 1 1 d . . . . .
Si2 Si 0.87407(13) 0.45010(8) 0.10845(7) 0.0161(3) Uani 1 1 d . . . . .
Si3 Si 0.97396(13) 0.30676(8) 0.61198(7) 0.0176(3) Uani 1 1 d . . . . .
Si4 Si 1.39237(14) 0.00507(9) 0.13907(8) 0.0225(3) Uani 1 1 d . . . . .
N1 N 0.4896(4) 0.7269(2) 0.2274(2) 0.0184(9) Uani 1 1 d . . . . .
N2 N 0.5244(4) 0.8169(2) 0.3272(2) 0.0199(9) Uani 1 1 d . . . . .
N3 N 0.3288(4) 0.8277(2) 0.2634(2) 0.0223(10) Uani 1 1 d . . . . .
N4 N 0.2299(4) 0.7946(2) 0.2127(2) 0.0204(9) Uani 1 1 d . . . . .
N5 N 0.3986(4) 0.4641(2) 0.2964(2) 0.0174(9) Uani 1 1 d . . . . .
N6 N 0.3881(4) 0.3873(2) 0.1890(2) 0.0170(9) Uani 1 1 d . . . . .
N7 N 0.5777(4) 0.4804(2) 0.2349(2) 0.0166(9) Uani 1 1 d . . . . .
N8 N 0.6569(4) 0.4471(2) 0.1825(2) 0.0147(8) Uani 1 1 d . . . . .
N9 N 0.5549(4) 0.2718(2) 0.3538(2) 0.0132(8) Uani 1 1 d . . . . .
N10 N 0.7486(4) 0.3278(2) 0.3517(2) 0.0145(8) Uani 1 1 d . . . . .
N11 N 0.6914(4) 0.2825(2) 0.4548(2) 0.0174(9) Uani 1 1 d . . . . .
N12 N 0.8155(4) 0.2976(2) 0.4902(2) 0.0167(9) Uani 1 1 d . . . . .
N13 N 0.9074(4) 0.1160(2) 0.2264(2) 0.0148(8) Uani 1 1 d . . . . .
N14 N 0.9202(4) 0.0914(2) 0.3293(2) 0.0151(8) Uani 1 1 d . . . . .
N15 N 1.1008(4) 0.0523(2) 0.2674(2) 0.0195(9) Uani 1 1 d . . . . .
N16 N 1.1725(4) 0.0496(2) 0.2108(2) 0.0169(9) Uani 1 1 d . . . . .
C1 C 0.4355(5) 0.7899(3) 0.2690(3) 0.0182(10) Uani 1 1 d . . . . .
C2 C 0.6106(5) 0.7171(3) 0.2614(3) 0.0258(12) Uani 1 1 d . . . . .
H2 H 0.668810 0.678092 0.244840 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6301(5) 0.7716(3) 0.3208(3) 0.0263(12) Uani 1 1 d . . . . .
H3 H 0.705044 0.778213 0.353488 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5112(5) 0.8857(3) 0.3853(3) 0.0235(11) Uani 1 1 d . . . . .
C5 C 0.3840(6) 0.8799(4) 0.4207(3) 0.0389(15) Uani 1 1 d . . . . .
H5A H 0.377785 0.924784 0.459653 0.058 Uiso 1 1 calc R U . . .
H5B H 0.384987 0.835597 0.438346 0.058 Uiso 1 1 calc R U . . .
H5C H 0.307797 0.875418 0.386636 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6287(6) 0.8920(3) 0.4397(3) 0.0292(13) Uani 1 1 d . . . . .
H6A H 0.622205 0.936983 0.478573 0.044 Uiso 1 1 calc R U . . .
H6B H 0.711121 0.895381 0.417837 0.044 Uiso 1 1 calc R U . . .
H6C H 0.627882 0.847721 0.457265 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5150(6) 0.9540(3) 0.3576(3) 0.0318(14) Uani 1 1 d . . . . .
H7A H 0.505463 0.999147 0.395877 0.048 Uiso 1 1 calc R U . . .
H7B H 0.442673 0.949385 0.321299 0.048 Uiso 1 1 calc R U . . .
H7C H 0.599427 0.957662 0.337648 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4396(5) 0.6764(3) 0.1570(3) 0.0182(10) Uani 1 1 d . . . . .
C9 C 0.5443(6) 0.6201(3) 0.1304(3) 0.0257(12) Uani 1 1 d . . . . .
H9A H 0.510710 0.585247 0.085735 0.039 Uiso 1 1 calc R U . . .
H9B H 0.565032 0.592181 0.164622 0.039 Uiso 1 1 calc R U . . .
H9C H 0.624316 0.646911 0.123698 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3154(5) 0.6327(3) 0.1644(3) 0.0229(11) Uani 1 1 d . . . . .
H10A H 0.283229 0.599621 0.118571 0.034 Uiso 1 1 calc R U . . .
H10B H 0.247424 0.667714 0.182353 0.034 Uiso 1 1 calc R U . . .
H10C H 0.335690 0.602678 0.196889 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4172(6) 0.7237(3) 0.1052(3) 0.0251(12) Uani 1 1 d . . . . .
H11A H 0.384650 0.691149 0.059231 0.038 Uiso 1 1 calc R U . . .
H11B H 0.500596 0.749167 0.101214 0.038 Uiso 1 1 calc R U . . .
H11C H 0.352090 0.761080 0.122111 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1337(5) 0.8375(3) 0.2079(3) 0.0240(12) Uani 1 1 d . . . . .
H12 H 0.137828 0.887347 0.237316 0.029 Uiso 1 1 calc R U . . .
C13 C -0.0379(6) 0.6997(3) 0.1238(4) 0.0359(15) Uani 1 1 d . . . . .
H13A H -0.113340 0.682631 0.089121 0.054 Uiso 1 1 calc R U . . .
H13B H -0.054603 0.685925 0.166523 0.054 Uiso 1 1 calc R U . . .
H13C H 0.041651 0.676056 0.104876 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0057(7) 0.8288(3) 0.0611(3) 0.0337(14) Uani 1 1 d . . . . .
H14A H -0.073287 0.811470 0.029040 0.051 Uiso 1 1 calc R U . . .
H14B H 0.082915 0.804863 0.039454 0.051 Uiso 1 1 calc R U . . .
H14C H 0.017886 0.883208 0.071086 0.051 Uiso 1 1 calc R U . . .
C15 C -0.1610(6) 0.8511(4) 0.1843(3) 0.0347(14) Uani 1 1 d . . . . .
H15A H -0.239523 0.834755 0.151693 0.052 Uiso 1 1 calc R U . . .
H15B H -0.146538 0.905419 0.194433 0.052 Uiso 1 1 calc R U . . .
H15C H -0.173965 0.837997 0.227847 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4658(5) 0.4442(3) 0.2361(3) 0.0163(10) Uani 1 1 d . . . . .
C17 C 0.2779(5) 0.3721(3) 0.2226(3) 0.0222(11) Uani 1 1 d . . . . .
H17 H 0.209819 0.334911 0.202839 0.027 Uiso 1 1 calc R U . . .
C18 C 0.2856(5) 0.4191(3) 0.2871(3) 0.0209(11) Uani 1 1 d . . . . .
H18 H 0.223499 0.421088 0.320882 0.025 Uiso 1 1 calc R U . . .
C19 C 0.4440(5) 0.5235(3) 0.3627(3) 0.0223(11) Uani 1 1 d . . . . .
C20 C 0.3409(6) 0.5274(3) 0.4160(3) 0.0288(13) Uani 1 1 d . . . . .
H20A H 0.366906 0.567817 0.458400 0.043 Uiso 1 1 calc R U . . .
H20B H 0.335178 0.479682 0.427917 0.043 Uiso 1 1 calc R U . . .
H20C H 0.254805 0.537116 0.395848 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4548(5) 0.5997(3) 0.3478(3) 0.0237(11) Uani 1 1 d . . . . .
H21A H 0.485554 0.637972 0.390931 0.036 Uiso 1 1 calc R U . . .
H21B H 0.368097 0.612103 0.330570 0.036 Uiso 1 1 calc R U . . .
H21C H 0.517610 0.597812 0.312419 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5759(6) 0.5032(3) 0.3925(3) 0.0271(12) Uani 1 1 d . . . . .
H22A H 0.602763 0.540293 0.437053 0.041 Uiso 1 1 calc R U . . .
H22B H 0.642867 0.502899 0.359442 0.041 Uiso 1 1 calc R U . . .
H22C H 0.566886 0.453544 0.400127 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4020(5) 0.3513(3) 0.1124(3) 0.0184(10) Uani 1 1 d . . . . .
C24 C 0.2730(5) 0.3070(3) 0.0795(3) 0.0292(13) Uani 1 1 d . . . . .
H24A H 0.277496 0.287796 0.028893 0.044 Uiso 1 1 calc R U . . .
H24B H 0.198700 0.339883 0.089109 0.044 Uiso 1 1 calc R U . . .
H24C H 0.260410 0.265010 0.099654 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5127(5) 0.2972(3) 0.1037(3) 0.0190(10) Uani 1 1 d . . . . .
H25A H 0.516884 0.271694 0.053989 0.028 Uiso 1 1 calc R U . . .
H25B H 0.496238 0.260144 0.129212 0.028 Uiso 1 1 calc R U . . .
H25C H 0.596677 0.324831 0.122327 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4211(5) 0.4128(3) 0.0758(3) 0.0213(11) Uani 1 1 d . . . . .
H26A H 0.417805 0.390261 0.025177 0.032 Uiso 1 1 calc R U . . .
H26B H 0.506863 0.439159 0.092259 0.032 Uiso 1 1 calc R U . . .
H26C H 0.350811 0.448296 0.086606 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7618(5) 0.4853(3) 0.1790(3) 0.0177(10) Uani 1 1 d . . . . .
H27 H 0.782382 0.532004 0.212730 0.021 Uiso 1 1 calc R U . . .
C28 C 0.8730(6) 0.3458(3) 0.0815(3) 0.0285(13) Uani 1 1 d . . . . .
H28A H 0.932386 0.329037 0.044233 0.043 Uiso 1 1 calc R U . . .
H28B H 0.783273 0.325593 0.064268 0.043 Uiso 1 1 calc R U . . .
H28C H 0.902637 0.328049 0.121689 0.043 Uiso 1 1 calc R U . . .
C29 C 0.8154(6) 0.4836(3) 0.0318(3) 0.0278(12) Uani 1 1 d . . . . .
H29A H 0.867298 0.461719 -0.007736 0.042 Uiso 1 1 calc R U . . .
H29B H 0.825951 0.538308 0.044172 0.042 Uiso 1 1 calc R U . . .
H29C H 0.722093 0.468388 0.018749 0.042 Uiso 1 1 calc R U . . .
C30 C 1.0457(5) 0.4888(3) 0.1392(3) 0.0213(11) Uani 1 1 d . . . . .
H30A H 1.103155 0.472712 0.100884 0.032 Uiso 1 1 calc R U . . .
H30B H 1.078092 0.470304 0.178551 0.032 Uiso 1 1 calc R U . . .
H30C H 1.045978 0.543549 0.154145 0.032 Uiso 1 1 calc R U . . .
C31 C 0.6753(4) 0.2946(3) 0.3925(2) 0.0137(9) Uani 1 1 d . . . . .
C32 C 0.6717(5) 0.3234(3) 0.2895(3) 0.0173(10) Uani 1 1 d . . . . .
H32 H 0.698406 0.341171 0.251964 0.021 Uiso 1 1 calc R U . . .
C33 C 0.5554(5) 0.2905(3) 0.2916(2) 0.0152(10) Uani 1 1 d . . . . .
H33 H 0.484570 0.281314 0.256207 0.018 Uiso 1 1 calc R U . . .
C34 C 0.4404(4) 0.2357(3) 0.3783(2) 0.0130(9) Uani 1 1 d . . . . .
C35 C 0.4788(5) 0.1600(3) 0.3888(3) 0.0208(11) Uani 1 1 d . . . . .
H35A H 0.401889 0.135164 0.401263 0.031 Uiso 1 1 calc R U . . .
H35B H 0.549488 0.167983 0.426420 0.031 Uiso 1 1 calc R U . . .
H35C H 0.509504 0.128492 0.345378 0.031 Uiso 1 1 calc R U . . .
C36 C 0.3928(5) 0.2883(3) 0.4439(3) 0.0260(12) Uani 1 1 d . . . . .
H36A H 0.314527 0.265526 0.457276 0.039 Uiso 1 1 calc R U . . .
H36B H 0.370503 0.335886 0.434727 0.039 Uiso 1 1 calc R U . . .
H36C H 0.462749 0.297407 0.482048 0.039 Uiso 1 1 calc R U . . .
C37 C 0.3266(5) 0.2200(3) 0.3200(3) 0.0201(11) Uani 1 1 d . . . . .
H37A H 0.251824 0.194927 0.334134 0.030 Uiso 1 1 calc R U . . .
H37B H 0.356627 0.187643 0.276749 0.030 Uiso 1 1 calc R U . . .
H37C H 0.299093 0.267291 0.312001 0.030 Uiso 1 1 calc R U . . .
C38 C 0.8857(5) 0.3634(3) 0.3670(3) 0.0166(10) Uani 1 1 d . . . . .
C39 C 0.9865(5) 0.3039(3) 0.3688(3) 0.0235(11) Uani 1 1 d . . . . .
H39A H 1.075765 0.327066 0.376225 0.035 Uiso 1 1 calc R U . . .
H39B H 0.977455 0.264585 0.324325 0.035 Uiso 1 1 calc R U . . .
H39C H 0.970642 0.281917 0.407094 0.035 Uiso 1 1 calc R U . . .
C40 C 0.9154(5) 0.3975(3) 0.3082(3) 0.0278(13) Uani 1 1 d . . . . .
H40A H 1.000861 0.425211 0.319647 0.042 Uiso 1 1 calc R U . . .
H40B H 0.846270 0.431589 0.302442 0.042 Uiso 1 1 calc R U . . .
H40C H 0.918167 0.357515 0.264549 0.042 Uiso 1 1 calc R U . . .
C41 C 0.8937(5) 0.4269(3) 0.4349(3) 0.0234(11) Uani 1 1 d . . . . .
H41A H 0.983440 0.449615 0.444622 0.035 Uiso 1 1 calc R U . . .
H41B H 0.871494 0.406936 0.473570 0.035 Uiso 1 1 calc R U . . .
H41C H 0.831381 0.464908 0.430159 0.035 Uiso 1 1 calc R U . . .
C42 C 0.8202(5) 0.2911(3) 0.5526(3) 0.0165(10) Uani 1 1 d . . . . .
H42 H 0.740879 0.277636 0.569486 0.020 Uiso 1 1 calc R U . . .
C43 C 1.1160(6) 0.3315(4) 0.5678(3) 0.0365(15) Uani 1 1 d . . . . .
H43A H 1.195109 0.341747 0.600557 0.055 Uiso 1 1 calc R U . . .
H43B H 1.097067 0.376113 0.552324 0.055 Uiso 1 1 calc R U . . .
H43C H 1.130912 0.289720 0.527247 0.055 Uiso 1 1 calc R U . . .
C44 C 1.0023(6) 0.2191(4) 0.6378(4) 0.0418(16) Uani 1 1 d . . . . .
H44A H 1.071869 0.228718 0.676145 0.063 Uiso 1 1 calc R U . . .
H44B H 1.029310 0.180353 0.597681 0.063 Uiso 1 1 calc R U . . .
H44C H 0.920663 0.202114 0.653172 0.063 Uiso 1 1 calc R U . . .
C45 C 0.9508(6) 0.3826(4) 0.6919(3) 0.0433(17) Uani 1 1 d . . . . .
H45A H 1.029122 0.388406 0.724798 0.065 Uiso 1 1 calc R U . . .
H45B H 0.873332 0.370053 0.713673 0.065 Uiso 1 1 calc R U . . .
H45C H 0.937763 0.429596 0.679521 0.065 Uiso 1 1 calc R U . . .
C46 C 0.9867(5) 0.0845(3) 0.2701(3) 0.0161(10) Uani 1 1 d . . . . .
C47 C 0.8026(5) 0.1255(3) 0.3220(3) 0.0180(10) Uani 1 1 d . . . . .
H47 H 0.738706 0.136478 0.355455 0.022 Uiso 1 1 calc R U . . .
C48 C 0.7942(5) 0.1404(3) 0.2603(3) 0.0216(11) Uani 1 1 d . . . . .
H48 H 0.723151 0.163697 0.242270 0.026 Uiso 1 1 calc R U . . .
C49 C 0.9306(5) 0.1233(3) 0.1549(3) 0.0174(10) Uani 1 1 d . . . . .
C50 C 1.0492(5) 0.1766(3) 0.1598(3) 0.0232(11) Uani 1 1 d . . . . .
H50A H 1.064400 0.180841 0.113048 0.035 Uiso 1 1 calc R U . . .
H50B H 1.127383 0.157190 0.179267 0.035 Uiso 1 1 calc R U . . .
H50C H 1.032164 0.226008 0.190237 0.035 Uiso 1 1 calc R U . . .
C51 C 0.9432(5) 0.0468(3) 0.1043(3) 0.0236(11) Uani 1 1 d . . . . .
H51A H 0.960922 0.052633 0.058323 0.035 Uiso 1 1 calc R U . . .
H51B H 0.860932 0.016865 0.100058 0.035 Uiso 1 1 calc R U . . .
H51C H 1.016054 0.021513 0.121648 0.035 Uiso 1 1 calc R U . . .
C52 C 0.8100(5) 0.1595(3) 0.1282(3) 0.0242(12) Uani 1 1 d . . . . .
H52A H 0.821668 0.162618 0.080669 0.036 Uiso 1 1 calc R U . . .
H52B H 0.801969 0.209903 0.159097 0.036 Uiso 1 1 calc R U . . .
H52C H 0.729968 0.128940 0.127713 0.036 Uiso 1 1 calc R U . . .
C53 C 0.9631(5) 0.0650(3) 0.3914(3) 0.0176(10) Uani 1 1 d . . . . .
C54 C 0.9737(6) -0.0200(3) 0.3684(3) 0.0282(13) Uani 1 1 d . . . . .
H54A H 1.001060 -0.037605 0.409071 0.042 Uiso 1 1 calc R U . . .
H54B H 1.039083 -0.033168 0.333780 0.042 Uiso 1 1 calc R U . . .
H54C H 0.887754 -0.043662 0.347657 0.042 Uiso 1 1 calc R U . . .
C55 C 1.0947(5) 0.1044(4) 0.4248(3) 0.0297(13) Uani 1 1 d . . . . .
H55A H 1.120901 0.088771 0.466683 0.045 Uiso 1 1 calc R U . . .
H55B H 1.085413 0.158721 0.437717 0.045 Uiso 1 1 calc R U . . .
H55C H 1.162099 0.091055 0.391323 0.045 Uiso 1 1 calc R U . . .
C56 C 0.8592(5) 0.0844(3) 0.4445(3) 0.0248(12) Uani 1 1 d . . . . .
H56A H 0.884884 0.065710 0.484728 0.037 Uiso 1 1 calc R U . . .
H56B H 0.773694 0.060963 0.422591 0.037 Uiso 1 1 calc R U . . .
H56C H 0.852310 0.138790 0.460137 0.037 Uiso 1 1 calc R U . . .
C57 C 1.2812(5) 0.0157(3) 0.2109(3) 0.0230(11) Uani 1 1 d . . . . .
H57 H 1.305330 -0.004394 0.248705 0.028 Uiso 1 1 calc R U . . .
C58 C 1.5531(6) -0.0272(4) 0.1674(4) 0.0424(17) Uani 1 1 d . . . . .
H58A H 1.613062 -0.032690 0.130106 0.064 Uiso 1 1 calc R U . . .
H58B H 1.539264 -0.075586 0.177140 0.064 Uiso 1 1 calc R U . . .
H58C H 1.591751 0.009557 0.209727 0.064 Uiso 1 1 calc R U . . .
C59 C 1.3217(8) -0.0661(5) 0.0593(4) 0.059(2) Uani 1 1 d . . . . .
H59A H 1.379013 -0.068913 0.021255 0.088 Uiso 1 1 calc R U . . .
H59B H 1.233770 -0.051930 0.045652 0.088 Uiso 1 1 calc R U . . .
H59C H 1.315099 -0.114953 0.068812 0.088 Uiso 1 1 calc R U . . .
C60 C 1.4167(8) 0.0968(4) 0.1204(5) 0.054(2) Uani 1 1 d . . . . .
H60A H 1.461199 0.089756 0.077218 0.081 Uiso 1 1 calc R U . . .
H60B H 1.470910 0.130918 0.159244 0.081 Uiso 1 1 calc R U . . .
H60C H 1.330836 0.118179 0.114880 0.081 Uiso 1 1 calc R U . . .
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'
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
C13 Si1 C14 108.6(3) . . ?
C13 Si1 C15 110.9(3) . . ?
C14 Si1 C15 108.1(3) . . ?
C13 Si1 C12 110.5(3) . . ?
C14 Si1 C12 110.9(3) . . ?
C15 Si1 C12 107.9(3) . . ?
C27 Si2 C28 111.4(2) . . ?
C27 Si2 C30 109.8(2) . . ?
C28 Si2 C30 109.5(3) . . ?
C27 Si2 C29 107.8(2) . . ?
C28 Si2 C29 109.3(3) . . ?
C30 Si2 C29 109.0(2) . . ?
C45 Si3 C43 110.1(3) . . ?
C45 Si3 C42 109.3(3) . . ?
C43 Si3 C42 110.7(3) . . ?
C45 Si3 C44 108.2(3) . . ?
C43 Si3 C44 110.8(3) . . ?
C42 Si3 C44 107.7(3) . . ?
C59 Si4 C60 110.2(4) . . ?
C59 Si4 C58 108.3(4) . . ?
C60 Si4 C58 110.1(3) . . ?
C59 Si4 C57 110.6(3) . . ?
C60 Si4 C57 109.2(3) . . ?
C58 Si4 C57 108.6(3) . . ?
C1 N1 C2 107.6(4) . . ?
C1 N1 C8 130.0(4) . . ?
C2 N1 C8 122.4(4) . . ?
C3 N2 C1 108.7(4) . . ?
C3 N2 C4 125.3(4) . . ?
C1 N2 C4 125.9(4) . . ?
C1 N3 N4 118.3(4) . . ?
C12 N4 N3 113.9(4) . . ?
C18 N5 C16 109.4(4) . . ?
C18 N5 C19 124.9(4) . . ?
C16 N5 C19 125.7(4) . . ?
C16 N6 C17 108.0(4) . . ?
C16 N6 C23 129.3(4) . . ?
C17 N6 C23 122.3(4) . . ?
C16 N7 N8 116.2(4) . . ?
C27 N8 N7 115.7(4) . . ?
C33 N9 C31 109.4(4) . . ?
C33 N9 C34 125.7(4) . . ?
C31 N9 C34 124.8(4) . . ?
C31 N10 C32 107.9(4) . . ?
C31 N10 C38 129.4(4) . . ?
C32 N10 C38 122.6(4) . . ?
C31 N11 N12 117.9(4) . . ?
C42 N12 N11 114.1(4) . . ?
C46 N13 C48 107.8(4) . . ?
C46 N13 C49 129.1(4) . . ?
C48 N13 C49 123.1(4) . . ?
C46 N14 C47 109.2(4) . . ?
C46 N14 C53 126.7(4) . . ?
C47 N14 C53 124.0(4) . . ?
C46 N15 N16 118.3(4) . . ?
C57 N16 N15 114.8(4) . . ?
N3 C1 N1 135.3(5) . . ?
N3 C1 N2 118.4(5) . . ?
N1 C1 N2 106.2(4) . . ?
C3 C2 N1 108.5(5) . . ?
C3 C2 H2 125.8 . . ?
N1 C2 H2 125.8 . . ?
C2 C3 N2 109.0(5) . . ?
C2 C3 H3 125.5 . . ?
N2 C3 H3 125.5 . . ?
N2 C4 C7 109.7(4) . . ?
N2 C4 C5 110.3(4) . . ?
C7 C4 C5 111.5(5) . . ?
N2 C4 C6 107.9(4) . . ?
C7 C4 C6 108.9(4) . . ?
C5 C4 C6 108.3(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C10 109.5(4) . . ?
N1 C8 C9 108.9(4) . . ?
C10 C8 C9 108.0(4) . . ?
N1 C8 C11 109.1(4) . . ?
C10 C8 C11 112.9(4) . . ?
C9 C8 C11 108.3(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 Si1 121.4(4) . . ?
N4 C12 H12 119.3 . . ?
Si1 C12 H12 119.3 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 N5 118.6(4) . . ?
N7 C16 N6 135.7(4) . . ?
N5 C16 N6 105.7(4) . . ?
C18 C17 N6 108.2(5) . . ?
C18 C17 H17 125.9 . . ?
N6 C17 H17 125.9 . . ?
C17 C18 N5 108.6(4) . . ?
C17 C18 H18 125.7 . . ?
N5 C18 H18 125.7 . . ?
N5 C19 C22 109.6(4) . . ?
N5 C19 C21 109.7(4) . . ?
C22 C19 C21 111.2(5) . . ?
N5 C19 C20 108.8(4) . . ?
C22 C19 C20 109.3(4) . . ?
C21 C19 C20 108.1(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C25 110.2(4) . . ?
N6 C23 C26 109.0(4) . . ?
C25 C23 C26 113.3(4) . . ?
N6 C23 C24 108.9(4) . . ?
C25 C23 C24 108.2(4) . . ?
C26 C23 C24 107.2(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N8 C27 Si2 120.8(4) . . ?
N8 C27 H27 119.6 . . ?
Si2 C27 H27 119.6 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N11 C31 N9 117.7(4) . . ?
N11 C31 N10 136.8(4) . . ?
N9 C31 N10 105.5(4) . . ?
C33 C32 N10 108.8(4) . . ?
C33 C32 H32 125.6 . . ?
N10 C32 H32 125.6 . . ?
C32 C33 N9 108.4(4) . . ?
C32 C33 H33 125.8 . . ?
N9 C33 H33 125.8 . . ?
N9 C34 C36 110.5(4) . . ?
N9 C34 C35 109.9(4) . . ?
C36 C34 C35 112.6(4) . . ?
N9 C34 C37 108.0(4) . . ?
C36 C34 C37 108.4(4) . . ?
C35 C34 C37 107.2(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N10 C38 C40 108.5(4) . . ?
N10 C38 C41 110.0(4) . . ?
C40 C38 C41 107.6(4) . . ?
N10 C38 C39 110.0(4) . . ?
C40 C38 C39 107.9(4) . . ?
C41 C38 C39 112.6(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N12 C42 Si3 123.5(4) . . ?
N12 C42 H42 118.2 . . ?
Si3 C42 H42 118.2 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N15 C46 N14 117.6(4) . . ?
N15 C46 N13 136.5(5) . . ?
N14 C46 N13 105.9(4) . . ?
C48 C47 N14 108.5(4) . . ?
C48 C47 H47 125.7 . . ?
N14 C47 H47 125.7 . . ?
C47 C48 N13 108.6(4) . . ?
C47 C48 H48 125.7 . . ?
N13 C48 H48 125.7 . . ?
N13 C49 C51 110.5(4) . . ?
N13 C49 C50 109.8(4) . . ?
C51 C49 C50 113.3(4) . . ?
N13 C49 C52 108.4(4) . . ?
C51 C49 C52 108.0(4) . . ?
C50 C49 C52 106.7(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N14 C53 C55 109.5(4) . . ?
N14 C53 C56 108.8(4) . . ?
C55 C53 C56 109.3(4) . . ?
N14 C53 C54 109.2(4) . . ?
C55 C53 C54 111.4(5) . . ?
C56 C53 C54 108.7(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N16 C57 Si4 121.8(4) . . ?
N16 C57 H57 119.1 . . ?
Si4 C57 H57 119.1 . . ?
Si4 C58 H58A 109.5 . . ?
Si4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si4 C59 H59A 109.5 . . ?
Si4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C13 1.865(6) . ?
Si1 C14 1.866(6) . ?
Si1 C15 1.873(6) . ?
Si1 C12 1.875(6) . ?
Si2 C27 1.864(5) . ?
Si2 C28 1.864(6) . ?
Si2 C30 1.868(5) . ?
Si2 C29 1.869(6) . ?
Si3 C45 1.851(6) . ?
Si3 C43 1.857(6) . ?
Si3 C42 1.861(5) . ?
Si3 C44 1.862(6) . ?
Si4 C59 1.854(7) . ?
Si4 C60 1.858(7) . ?
Si4 C58 1.859(6) . ?
Si4 C57 1.859(5) . ?
N1 C1 1.389(7) . ?
N1 C2 1.404(7) . ?
N1 C8 1.506(6) . ?
N2 C3 1.374(7) . ?
N2 C1 1.389(6) . ?
N2 C4 1.490(7) . ?
N3 C1 1.321(7) . ?
N3 N4 1.378(6) . ?
N4 C12 1.293(7) . ?
N5 C18 1.376(7) . ?
N5 C16 1.392(6) . ?
N5 C19 1.508(7) . ?
N6 C16 1.392(7) . ?
N6 C17 1.407(6) . ?
N6 C23 1.508(6) . ?
N7 C16 1.314(6) . ?
N7 N8 1.383(5) . ?
N8 C27 1.284(6) . ?
N9 C33 1.378(6) . ?
N9 C31 1.391(6) . ?
N9 C34 1.506(6) . ?
N10 C31 1.392(6) . ?
N10 C32 1.402(6) . ?
N10 C38 1.504(6) . ?
N11 C31 1.322(6) . ?
N11 N12 1.385(6) . ?
N12 C42 1.280(6) . ?
N13 C46 1.399(6) . ?
N13 C48 1.400(6) . ?
N13 C49 1.503(6) . ?
N14 C46 1.380(6) . ?
N14 C47 1.385(6) . ?
N14 C53 1.495(6) . ?
N15 C46 1.316(7) . ?
N15 N16 1.378(6) . ?
N16 C57 1.286(7) . ?
C2 C3 1.331(8) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C7 1.519(8) . ?
C4 C5 1.532(8) . ?
C4 C6 1.536(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.523(7) . ?
C8 C9 1.530(7) . ?
C8 C11 1.540(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.340(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C22 1.526(7) . ?
C19 C21 1.529(7) . ?
C19 C20 1.535(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.516(7) . ?
C23 C26 1.531(7) . ?
C23 C24 1.538(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C33 1.328(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C36 1.522(7) . ?
C34 C35 1.535(7) . ?
C34 C37 1.545(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.522(7) . ?
C38 C41 1.531(7) . ?
C38 C39 1.533(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 C48 1.332(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C51 1.517(7) . ?
C49 C50 1.524(7) . ?
C49 C52 1.545(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.526(7) . ?
C53 C56 1.528(7) . ?
C53 C54 1.530(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N3 N4 C12 -175.5(5) . . . . ?
C16 N7 N8 C27 175.6(4) . . . . ?
C31 N11 N12 C42 173.8(4) . . . . ?
C46 N15 N16 C57 -178.3(5) . . . . ?
N4 N3 C1 N1 14.5(9) . . . . ?
N4 N3 C1 N2 -168.9(4) . . . . ?
C2 N1 C1 N3 176.8(6) . . . . ?
C8 N1 C1 N3 -0.7(10) . . . . ?
C2 N1 C1 N2 -0.1(5) . . . . ?
C8 N1 C1 N2 -177.6(4) . . . . ?
C3 N2 C1 N3 -177.2(5) . . . . ?
C4 N2 C1 N3 0.1(8) . . . . ?
C3 N2 C1 N1 0.4(6) . . . . ?
C4 N2 C1 N1 177.6(4) . . . . ?
C1 N1 C2 C3 -0.2(6) . . . . ?
C8 N1 C2 C3 177.5(5) . . . . ?
N1 C2 C3 N2 0.5(7) . . . . ?
C1 N2 C3 C2 -0.5(6) . . . . ?
C4 N2 C3 C2 -177.8(5) . . . . ?
C3 N2 C4 C7 112.9(6) . . . . ?
C1 N2 C4 C7 -63.9(6) . . . . ?
C3 N2 C4 C5 -123.8(6) . . . . ?
C1 N2 C4 C5 59.4(7) . . . . ?
C3 N2 C4 C6 -5.6(7) . . . . ?
C1 N2 C4 C6 177.6(5) . . . . ?
C1 N1 C8 C10 -68.4(6) . . . . ?
C2 N1 C8 C10 114.4(5) . . . . ?
C1 N1 C8 C9 173.7(5) . . . . ?
C2 N1 C8 C9 -3.6(6) . . . . ?
C1 N1 C8 C11 55.6(7) . . . . ?
C2 N1 C8 C11 -121.6(5) . . . . ?
N3 N4 C12 Si1 -178.2(4) . . . . ?
C13 Si1 C12 N4 25.8(6) . . . . ?
C14 Si1 C12 N4 -94.7(5) . . . . ?
C15 Si1 C12 N4 147.2(5) . . . . ?
N8 N7 C16 N5 163.8(4) . . . . ?
N8 N7 C16 N6 -17.7(8) . . . . ?
C18 N5 C16 N7 -179.3(4) . . . . ?
C19 N5 C16 N7 -1.4(7) . . . . ?
C18 N5 C16 N6 1.8(5) . . . . ?
C19 N5 C16 N6 179.7(4) . . . . ?
C17 N6 C16 N7 179.4(6) . . . . ?
C23 N6 C16 N7 -7.7(9) . . . . ?
C17 N6 C16 N5 -2.0(5) . . . . ?
C23 N6 C16 N5 171.0(4) . . . . ?
C16 N6 C17 C18 1.5(6) . . . . ?
C23 N6 C17 C18 -172.1(4) . . . . ?
N6 C17 C18 N5 -0.4(6) . . . . ?
C16 N5 C18 C17 -0.9(6) . . . . ?
C19 N5 C18 C17 -178.8(4) . . . . ?
C18 N5 C19 C22 117.0(5) . . . . ?
C16 N5 C19 C22 -60.6(6) . . . . ?
C18 N5 C19 C21 -120.6(5) . . . . ?
C16 N5 C19 C21 61.8(6) . . . . ?
C18 N5 C19 C20 -2.5(7) . . . . ?
C16 N5 C19 C20 179.9(4) . . . . ?
C16 N6 C23 C25 76.5(6) . . . . ?
C17 N6 C23 C25 -111.4(5) . . . . ?
C16 N6 C23 C26 -48.4(6) . . . . ?
C17 N6 C23 C26 123.7(5) . . . . ?
C16 N6 C23 C24 -165.0(5) . . . . ?
C17 N6 C23 C24 7.1(6) . . . . ?
N7 N8 C27 Si2 -176.8(3) . . . . ?
C28 Si2 C27 N8 -31.2(5) . . . . ?
C30 Si2 C27 N8 -152.7(4) . . . . ?
C29 Si2 C27 N8 88.6(5) . . . . ?
N12 N11 C31 N9 173.1(4) . . . . ?
N12 N11 C31 N10 -9.0(8) . . . . ?
C33 N9 C31 N11 178.6(4) . . . . ?
C34 N9 C31 N11 1.3(7) . . . . ?
C33 N9 C31 N10 0.1(5) . . . . ?
C34 N9 C31 N10 -177.2(4) . . . . ?
C32 N10 C31 N11 -178.7(5) . . . . ?
C38 N10 C31 N11 1.2(9) . . . . ?
C32 N10 C31 N9 -0.7(5) . . . . ?
C38 N10 C31 N9 179.2(4) . . . . ?
C31 N10 C32 C33 1.1(5) . . . . ?
C38 N10 C32 C33 -178.9(4) . . . . ?
N10 C32 C33 N9 -1.0(5) . . . . ?
C31 N9 C33 C32 0.5(5) . . . . ?
C34 N9 C33 C32 177.8(4) . . . . ?
C33 N9 C34 C36 -115.7(5) . . . . ?
C31 N9 C34 C36 61.2(6) . . . . ?
C33 N9 C34 C35 119.4(5) . . . . ?
C31 N9 C34 C35 -63.7(6) . . . . ?
C33 N9 C34 C37 2.7(6) . . . . ?
C31 N9 C34 C37 179.6(4) . . . . ?
C31 N10 C38 C40 -175.0(5) . . . . ?
C32 N10 C38 C40 4.9(6) . . . . ?
C31 N10 C38 C41 -57.5(6) . . . . ?
C32 N10 C38 C41 122.4(5) . . . . ?
C31 N10 C38 C39 67.1(6) . . . . ?
C32 N10 C38 C39 -113.0(5) . . . . ?
N11 N12 C42 Si3 179.2(3) . . . . ?
C45 Si3 C42 N12 120.9(5) . . . . ?
C43 Si3 C42 N12 -0.6(5) . . . . ?
C44 Si3 C42 N12 -121.8(5) . . . . ?
N16 N15 C46 N14 -175.6(4) . . . . ?
N16 N15 C46 N13 4.5(9) . . . . ?
C47 N14 C46 N15 -179.3(4) . . . . ?
C53 N14 C46 N15 -1.0(7) . . . . ?
C47 N14 C46 N13 0.6(5) . . . . ?
C53 N14 C46 N13 178.9(4) . . . . ?
C48 N13 C46 N15 179.2(6) . . . . ?
C49 N13 C46 N15 0.3(9) . . . . ?
C48 N13 C46 N14 -0.6(5) . . . . ?
C49 N13 C46 N14 -179.6(4) . . . . ?
C46 N14 C47 C48 -0.3(6) . . . . ?
C53 N14 C47 C48 -178.7(4) . . . . ?
N14 C47 C48 N13 -0.1(6) . . . . ?
C46 N13 C48 C47 0.4(6) . . . . ?
C49 N13 C48 C47 179.5(4) . . . . ?
C46 N13 C49 C51 59.6(6) . . . . ?
C48 N13 C49 C51 -119.2(5) . . . . ?
C46 N13 C49 C50 -66.1(6) . . . . ?
C48 N13 C49 C50 115.1(5) . . . . ?
C46 N13 C49 C52 177.7(5) . . . . ?
C48 N13 C49 C52 -1.1(6) . . . . ?
C46 N14 C53 C55 60.8(6) . . . . ?
C47 N14 C53 C55 -121.2(5) . . . . ?
C46 N14 C53 C56 -179.9(4) . . . . ?
C47 N14 C53 C56 -1.8(6) . . . . ?
C46 N14 C53 C54 -61.4(6) . . . . ?
C47 N14 C53 C54 116.7(5) . . . . ?
N15 N16 C57 Si4 179.5(4) . . . . ?
C59 Si4 C57 N16 -73.7(6) . . . . ?
C60 Si4 C57 N16 47.6(6) . . . . ?
C58 Si4 C57 N16 167.6(5) . . . . ?
