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#$Date: 2024-12-06 18:20:33 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296352 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572844.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_1572844
loop_
_publ_author_name
'Balayan, Kajal'
'Sharma, Himanshu'
'Vanka, Kumar'
'Gonnade, Rajesh G.'
'Sen, Sakya S.'
_publ_section_title
;
 Uncovering diverse reactivity of NHCs with diazoalkane: C-H activation,
 C[double bond, length as m-dash]C bond formation, and access to
 N-heterocyclic methylenehydrazine.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              18387
_journal_page_last               18394
_journal_paper_doi               10.1039/d4sc05740f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C32 H50 N4 Si'
_chemical_formula_sum            'C32 H50 N4 Si'
_chemical_formula_weight         518.85
_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                102.647(4)
_cell_angle_beta                 102.612(4)
_cell_angle_gamma                109.020(4)
_cell_formula_units_Z            4
_cell_length_a                   12.2095(15)
_cell_length_b                   16.906(2)
_cell_length_c                   17.394(2)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.50
_cell_volume                     3144.4(7)
_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 0.988
_diffrn_measured_fraction_theta_max 0.990
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64237
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.113
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.1553
_exptl_absorpt_correction_T_min  0.1122
_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    1.096
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         15012
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0752
_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)+(0.0915P)²+8.6655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12501
_reflns_number_total             15012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05740f2.cif
_cod_data_source_block           mo_KB_6TMSCHN2_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 1572840--1572853.cif.'
_cod_original_cell_volume        3144.5(7)
_cod_database_code               1572844
_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   0.966
_shelx_estimated_absorpt_t_max   0.988
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 0.78674(7) 0.68259(6) 0.94958(5) 0.0262(2) Uani 1 1 d . . . . .
Si2 Si 0.32799(7) 0.17803(5) 0.35944(5) 0.01914(17) Uani 1 1 d . . . . .
N1 N 1.2400(2) 0.78761(15) 0.92279(14) 0.0173(4) Uani 1 1 d . . . . .
N2 N 1.1994(2) 0.80163(15) 0.78984(14) 0.0170(4) Uani 1 1 d . . . . .
N3 N 1.0364(2) 0.74923(15) 0.83318(14) 0.0184(5) Uani 1 1 d . . . . .
N4 N 0.9912(2) 0.74147(16) 0.89906(15) 0.0201(5) Uani 1 1 d . . . . .
N5 N 0.3166(2) 0.33401(15) 0.71834(14) 0.0165(4) Uani 1 1 d . . . . .
N6 N 0.4315(2) 0.25213(16) 0.68894(15) 0.0201(5) Uani 1 1 d . . . . .
N7 N 0.3136(2) 0.29136(15) 0.58441(14) 0.0174(4) Uani 1 1 d . . . . .
N8 N 0.3310(2) 0.23254(15) 0.52299(14) 0.0174(4) Uani 1 1 d . . . . .
C1 C 1.1552(2) 0.77814(16) 0.85150(16) 0.0153(5) Uani 1 1 d . . . . .
C2 C 1.3718(2) 0.8256(2) 0.93073(17) 0.0214(6) Uani 1 1 d . . . . .
H2A H 1.419562 0.812053 0.976059 0.026 Uiso 1 1 calc R U . . .
H2B H 1.400926 0.890487 0.944422 0.026 Uiso 1 1 calc R U . . .
C3 C 1.3896(3) 0.7872(2) 0.85038(19) 0.0234(6) Uani 1 1 d . . . . .
H3A H 1.357726 0.722138 0.835277 0.028 Uiso 1 1 calc R U . . .
H3B H 1.477542 0.809449 0.855696 0.028 Uiso 1 1 calc R U . . .
C4 C 1.3214(3) 0.8144(2) 0.78456(18) 0.0218(6) Uani 1 1 d . . . . .
H4A H 1.367290 0.877217 0.791796 0.026 Uiso 1 1 calc R U . . .
H4B H 1.314859 0.778987 0.729005 0.026 Uiso 1 1 calc R U . . .
C5 C 1.1275(2) 0.82685(18) 0.73020(17) 0.0173(5) Uani 1 1 d . . . . .
C6 C 1.1281(3) 0.91202(18) 0.75317(17) 0.0197(5) Uani 1 1 d . . . . .
C7 C 1.0641(3) 0.9378(2) 0.69334(19) 0.0243(6) Uani 1 1 d . . . . .
H7 H 1.062809 0.994953 0.707890 0.029 Uiso 1 1 calc R U . . .
C8 C 1.0025(3) 0.8812(2) 0.61298(19) 0.0256(6) Uani 1 1 d . . . . .
H8 H 0.960177 0.899751 0.572637 0.031 Uiso 1 1 calc R U . . .
C9 C 1.0028(3) 0.7976(2) 0.59173(18) 0.0236(6) Uani 1 1 d . . . . .
H9 H 0.959535 0.758932 0.536713 0.028 Uiso 1 1 calc R U . . .
C10 C 1.0653(3) 0.76883(18) 0.64931(17) 0.0194(5) Uani 1 1 d . . . . .
C11 C 1.0621(3) 0.67591(19) 0.62479(19) 0.0248(6) Uani 1 1 d . . . . .
H11 H 1.106583 0.666280 0.675121 0.030 Uiso 1 1 calc R U . . .
C12 C 1.1267(4) 0.6645(3) 0.5589(2) 0.0372(8) Uani 1 1 d . . . . .
H12A H 1.124486 0.604471 0.544022 0.056 Uiso 1 1 calc R U . . .
H12B H 1.211728 0.706967 0.581317 0.056 Uiso 1 1 calc R U . . .
H12C H 1.085007 0.674653 0.509424 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9301(4) 0.6081(2) 0.5928(3) 0.0425(9) Uani 1 1 d . . . . .
H13A H 0.929448 0.548562 0.578509 0.064 Uiso 1 1 calc R U . . .
H13B H 0.885262 0.616702 0.543371 0.064 Uiso 1 1 calc R U . . .
H13C H 0.891259 0.615809 0.635993 0.064 Uiso 1 1 calc R U . . .
C14 C 1.1908(3) 0.97453(19) 0.84129(18) 0.0231(6) Uani 1 1 d . . . . .
H14 H 1.238066 0.947217 0.873209 0.028 Uiso 1 1 calc R U . . .
C15 C 1.2810(3) 1.0639(2) 0.8447(2) 0.0364(8) Uani 1 1 d . . . . .
H15A H 1.325312 1.100006 0.902710 0.055 Uiso 1 1 calc R U . . .
H15B H 1.236359 1.094043 0.817165 0.055 Uiso 1 1 calc R U . . .
H15C H 1.339153 1.054824 0.816350 0.055 Uiso 1 1 calc R U . . .
C16 C 1.0961(3) 0.9860(2) 0.8828(2) 0.0315(7) Uani 1 1 d . . . . .
H16A H 1.137535 1.022261 0.941065 0.047 Uiso 1 1 calc R U . . .
H16B H 1.039508 0.928036 0.879901 0.047 Uiso 1 1 calc R U . . .
H16C H 1.050573 1.014876 0.854091 0.047 Uiso 1 1 calc R U . . .
C17 C 1.2164(2) 0.76164(18) 0.99322(17) 0.0185(5) Uani 1 1 d . . . . .
C18 C 1.2322(2) 0.82765(18) 1.06508(17) 0.0187(5) Uani 1 1 d . . . . .
C19 C 1.2322(3) 0.8063(2) 1.13727(18) 0.0230(6) Uani 1 1 d . . . . .
H19 H 1.244422 0.850442 1.186442 0.028 Uiso 1 1 calc R U . . .
C20 C 1.2147(3) 0.7217(2) 1.13930(18) 0.0256(6) Uani 1 1 d . . . . .
H20 H 1.216756 0.708319 1.189741 0.031 Uiso 1 1 calc R U . . .
C21 C 1.1943(3) 0.6565(2) 1.06711(19) 0.0251(6) Uani 1 1 d . . . . .
H21 H 1.179064 0.598012 1.068223 0.030 Uiso 1 1 calc R U . . .
C22 C 1.1957(3) 0.67530(19) 0.99303(18) 0.0214(5) Uani 1 1 d . . . . .
C23 C 1.1728(3) 0.60232(19) 0.91537(18) 0.0247(6) Uani 1 1 d . . . . .
H23 H 1.167783 0.627032 0.868079 0.030 Uiso 1 1 calc R U . . .
C24 C 1.0512(3) 0.5254(2) 0.8952(2) 0.0387(8) Uani 1 1 d . . . . .
H24A H 1.036932 0.480627 0.843474 0.058 Uiso 1 1 calc R U . . .
H24B H 0.985149 0.546638 0.888883 0.058 Uiso 1 1 calc R U . . .
H24C H 1.053658 0.499464 0.940462 0.058 Uiso 1 1 calc R U . . .
C25 C 1.2775(4) 0.5709(2) 0.9224(2) 0.0351(7) Uani 1 1 d . . . . .
H25A H 1.261744 0.526225 0.870224 0.053 Uiso 1 1 calc R U . . .
H25B H 1.283701 0.545283 0.967785 0.053 Uiso 1 1 calc R U . . .
H25C H 1.354061 0.620944 0.933778 0.053 Uiso 1 1 calc R U . . .
C26 C 1.2447(3) 0.91945(19) 1.06240(18) 0.0233(6) Uani 1 1 d . . . . .
H26 H 1.238658 0.919920 1.004242 0.028 Uiso 1 1 calc R U . . .
C27 C 1.1399(3) 0.9408(2) 1.0839(2) 0.0311(7) Uani 1 1 d . . . . .
H27A H 1.149276 0.999910 1.081532 0.047 Uiso 1 1 calc R U . . .
H27B H 1.141633 0.938473 1.139963 0.047 Uiso 1 1 calc R U . . .
H27C H 1.061793 0.897474 1.043961 0.047 Uiso 1 1 calc R U . . .
C28 C 1.3676(3) 0.9904(2) 1.1191(2) 0.0381(8) Uani 1 1 d . . . . .
H28A H 1.375017 1.047199 1.110874 0.057 Uiso 1 1 calc R U . . .
H28B H 1.433503 0.974899 1.105878 0.057 Uiso 1 1 calc R U . . .
H28C H 1.373376 0.994697 1.177092 0.057 Uiso 1 1 calc R U . . .
C29 C 0.8747(3) 0.69884(19) 0.87536(18) 0.0203(5) Uani 1 1 d . . . . .
H29 H 0.831802 0.674687 0.817568 0.024 Uiso 1 1 calc R U . . .
C30 C 0.6975(4) 0.7545(3) 0.9491(3) 0.0449(10) Uani 1 1 d . . . . .
H30A H 0.645159 0.742802 0.984190 0.067 Uiso 1 1 calc R U . . .
H30B H 0.646769 0.741693 0.892215 0.067 Uiso 1 1 calc R U . . .
H30C H 0.753935 0.816599 0.970654 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6770(3) 0.5648(2) 0.9106(2) 0.0354(8) Uani 1 1 d . . . . .
H31A H 0.620945 0.555912 0.943514 0.053 Uiso 1 1 calc R U . . .
H31B H 0.722098 0.526685 0.915542 0.053 Uiso 1 1 calc R U . . .
H31C H 0.630314 0.549943 0.852231 0.053 Uiso 1 1 calc R U . . .
C32 C 0.8891(4) 0.7077(3) 1.0550(2) 0.0534(12) Uani 1 1 d . . . . .
H32A H 0.840357 0.695220 1.092043 0.080 Uiso 1 1 calc R U . . .
H32B H 0.944295 0.770088 1.075714 0.080 Uiso 1 1 calc R U . . .
H32C H 0.937003 0.671130 1.053017 0.080 Uiso 1 1 calc R U . . .
C33 C 0.3559(2) 0.29074(16) 0.66020(16) 0.0155(5) Uani 1 1 d . . . . .
C34 C 0.3833(17) 0.3659(14) 0.8073(14) 0.024(4) Uani 0.6 1 d . U P A 1
H34A H 0.325764 0.343688 0.837335 0.029 Uiso 0.6 1 calc R U P A 1
H34B H 0.414708 0.431067 0.826797 0.029 Uiso 0.6 1 calc R U P A 1
C35 C 0.4876(4) 0.3385(3) 0.8291(3) 0.0197(9) Uani 0.6 1 d . . P A 1
H35A H 0.507770 0.339680 0.887737 0.024 Uiso 0.6 1 calc R U P A 1
H35B H 0.560704 0.378646 0.820956 0.024 Uiso 0.6 1 calc R U P A 1
C36 C 0.4472(6) 0.2463(4) 0.7722(4) 0.0186(11) Uani 0.6 1 d . . P A 1
H36A H 0.509579 0.222026 0.787228 0.022 Uiso 0.6 1 calc R U P A 1
H36B H 0.369434 0.207453 0.776120 0.022 Uiso 0.6 1 calc R U P A 1
C34' C 0.370(2) 0.3644(17) 0.8093(17) 0.014(4) Uani 0.4 1 d . U P A 2
H34C H 0.307880 0.371581 0.835836 0.016 Uiso 0.4 1 calc R U P A 2
H34D H 0.439823 0.421792 0.828171 0.016 Uiso 0.4 1 calc R U P A 2
C35' C 0.4114(7) 0.2931(5) 0.8325(4) 0.0214(14) Uani 0.4 1 d . . P A 2
H35C H 0.454928 0.312570 0.892735 0.026 Uiso 0.4 1 calc R U P A 2
H35D H 0.340123 0.237139 0.818319 0.026 Uiso 0.4 1 calc R U P A 2
C36' C 0.4958(9) 0.2806(7) 0.7829(6) 0.0248(19) Uani 0.4 1 d . . P A 2
H36C H 0.524835 0.235354 0.795829 0.030 Uiso 0.4 1 calc R U P A 2
H36D H 0.567835 0.336605 0.799348 0.030 Uiso 0.4 1 calc R U P A 2
C37 C 0.5084(2) 0.22706(19) 0.64513(17) 0.0189(5) Uani 1 1 d . . . . .
C38 C 0.4915(3) 0.13771(19) 0.62235(17) 0.0203(5) Uani 1 1 d . . . . .
C39 C 0.5712(3) 0.1141(2) 0.58473(19) 0.0252(6) Uani 1 1 d . . . . .
H39 H 0.562645 0.054343 0.569656 0.030 Uiso 1 1 calc R U . . .
C40 C 0.6626(3) 0.1763(2) 0.5691(2) 0.0278(6) Uani 1 1 d . . . . .
H40 H 0.714583 0.158792 0.542135 0.033 Uiso 1 1 calc R U . . .
C41 C 0.6784(3) 0.2640(2) 0.59256(18) 0.0241(6) Uani 1 1 d . . . . .
H41 H 0.740992 0.305994 0.581109 0.029 Uiso 1 1 calc R U . . .
C42 C 0.6038(3) 0.29187(19) 0.63285(17) 0.0200(5) Uani 1 1 d . . . . .
C43 C 0.6285(3) 0.38935(19) 0.66064(19) 0.0219(6) Uani 1 1 d . . . . .
H43 H 0.563645 0.396450 0.684590 0.026 Uiso 1 1 calc R U . . .
C44 C 0.7521(3) 0.4413(2) 0.7288(2) 0.0285(6) Uani 1 1 d . . . . .
H44A H 0.766949 0.504054 0.745442 0.043 Uiso 1 1 calc R U . . .
H44B H 0.816979 0.432885 0.707646 0.043 Uiso 1 1 calc R U . . .
H44C H 0.751362 0.420053 0.776870 0.043 Uiso 1 1 calc R U . . .
C45 C 0.6231(3) 0.4266(2) 0.5879(2) 0.0320(7) Uani 1 1 d . . . . .
H45A H 0.637016 0.489079 0.607799 0.048 Uiso 1 1 calc R U . . .
H45B H 0.542637 0.394114 0.545845 0.048 Uiso 1 1 calc R U . . .
H45C H 0.686205 0.420613 0.563405 0.048 Uiso 1 1 calc R U . . .
C46 C 0.3858(3) 0.0678(2) 0.6337(2) 0.0253(6) Uani 1 1 d . . . . .
H46 H 0.361302 0.098237 0.679056 0.030 Uiso 1 1 calc R U . . .
C47 C 0.2754(3) 0.0268(2) 0.5555(2) 0.0313(7) Uani 1 1 d . . . . .
H47A H 0.205885 -0.012978 0.566315 0.047 Uiso 1 1 calc R U . . .
H47B H 0.294672 -0.006483 0.510440 0.047 Uiso 1 1 calc R U . . .
H47C H 0.254607 0.073464 0.539471 0.047 Uiso 1 1 calc R U . . .
C48 C 0.4188(4) -0.0042(3) 0.6600(3) 0.0399(8) Uani 1 1 d . . . . .
H48A H 0.348193 -0.045345 0.668647 0.060 Uiso 1 1 calc R U . . .
H48B H 0.487303 0.022591 0.711681 0.060 Uiso 1 1 calc R U . . .
H48C H 0.441937 -0.036185 0.616381 0.060 Uiso 1 1 calc R U . . .
C49 C 0.2222(2) 0.36520(18) 0.69288(16) 0.0177(5) Uani 1 1 d . . . . .
C50 C 0.2530(3) 0.44804(18) 0.68054(17) 0.0201(5) Uani 1 1 d . . . . .
C51 C 0.1614(3) 0.4803(2) 0.66586(19) 0.0266(6) Uani 1 1 d . . . . .
H51 H 0.179586 0.535909 0.656722 0.032 Uiso 1 1 calc R U . . .
C52 C 0.0448(3) 0.4326(2) 0.6644(2) 0.0302(7) Uani 1 1 d . . . . .
H52 H -0.015679 0.456461 0.656195 0.036 Uiso 1 1 calc R U . . .
C53 C 0.0153(3) 0.3500(2) 0.67491(19) 0.0274(6) Uani 1 1 d . . . . .
H53 H -0.065832 0.317206 0.672413 0.033 Uiso 1 1 calc R U . . .
C54 C 0.1032(3) 0.31444(19) 0.68905(17) 0.0211(5) Uani 1 1 d . . . . .
C55 C 0.0703(3) 0.2224(2) 0.69742(18) 0.0244(6) Uani 1 1 d . . . . .
H55 H 0.141968 0.222956 0.738724 0.029 Uiso 1 1 calc R U . . .
C56 C -0.0397(3) 0.1925(2) 0.7278(2) 0.0337(7) Uani 1 1 d . . . . .
H56A H -0.048688 0.136741 0.739087 0.050 Uiso 1 1 calc R U . . .
H56B H -0.113482 0.184016 0.685154 0.050 Uiso 1 1 calc R U . . .
H56C H -0.027726 0.237356 0.778841 0.050 Uiso 1 1 calc R U . . .
C57 C 0.0477(3) 0.1560(2) 0.6152(2) 0.0277(6) Uani 1 1 d . . . . .
H57A H 0.035888 0.098338 0.622785 0.042 Uiso 1 1 calc R U . . .
H57B H 0.118033 0.175441 0.595380 0.042 Uiso 1 1 calc R U . . .
H57C H -0.025543 0.151215 0.574393 0.042 Uiso 1 1 calc R U . . .
C58 C 0.3795(3) 0.50099(18) 0.67981(18) 0.0220(6) Uani 1 1 d . . . . .
H58 H 0.432532 0.468362 0.693176 0.026 Uiso 1 1 calc R U . . .
C59 C 0.4368(3) 0.5925(2) 0.7453(2) 0.0317(7) Uani 1 1 d . . . . .
H59A H 0.520473 0.622887 0.745769 0.048 Uiso 1 1 calc R U . . .
H59B H 0.437832 0.586083 0.800056 0.048 Uiso 1 1 calc R U . . .
H59C H 0.388621 0.626818 0.731800 0.048 Uiso 1 1 calc R U . . .
C60 C 0.3766(3) 0.5103(2) 0.5939(2) 0.0279(6) Uani 1 1 d . . . . .
H60A H 0.459778 0.541824 0.594164 0.042 Uiso 1 1 calc R U . . .
H60B H 0.326600 0.543377 0.579990 0.042 Uiso 1 1 calc R U . . .
H60C H 0.341381 0.451656 0.552517 0.042 Uiso 1 1 calc R U . . .
C61 C 0.3124(3) 0.24722(18) 0.45292(17) 0.0196(5) Uani 1 1 d . . . . .
H61 H 0.289907 0.295153 0.448370 0.024 Uiso 1 1 calc R U . . .
C62 C 0.4923(3) 0.2149(2) 0.3651(2) 0.0297(7) Uani 1 1 d . . . . .
H62A H 0.499742 0.180899 0.314526 0.045 Uiso 1 1 calc R U . . .
H62B H 0.538394 0.205454 0.413456 0.045 Uiso 1 1 calc R U . . .
H62C H 0.524880 0.277699 0.370306 0.045 Uiso 1 1 calc R U . . .
C63 C 0.2412(3) 0.1968(2) 0.2677(2) 0.0330(7) Uani 1 1 d . . . . .
H63A H 0.242921 0.159128 0.216790 0.049 Uiso 1 1 calc R U . . .
H63B H 0.278646 0.258761 0.270903 0.049 Uiso 1 1 calc R U . . .
H63C H 0.156515 0.182420 0.267218 0.049 Uiso 1 1 calc R U . . .
C64 C 0.2702(3) 0.0597(2) 0.3519(2) 0.0313(7) Uani 1 1 d . . . . .
H64A H 0.277965 0.025304 0.301675 0.047 Uiso 1 1 calc R U . . .
H64B H 0.184258 0.039281 0.349456 0.047 Uiso 1 1 calc R U . . .
H64C H 0.317990 0.051908 0.400760 0.047 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
C32 Si1 C29 111.06(16) . . ?
C32 Si1 C31 110.0(2) . . ?
C29 Si1 C31 107.30(15) . . ?
C32 Si1 C30 111.2(2) . . ?
C29 Si1 C30 108.57(17) . . ?
C31 Si1 C30 108.58(18) . . ?
C64 Si2 C63 111.44(17) . . ?
C64 Si2 C62 108.32(16) . . ?
C63 Si2 C62 109.17(16) . . ?
C64 Si2 C61 111.70(14) . . ?
C63 Si2 C61 106.56(14) . . ?
C62 Si2 C61 109.61(14) . . ?
C1 N1 C17 127.0(2) . . ?
C1 N1 C2 119.2(2) . . ?
C17 N1 C2 113.8(2) . . ?
C1 N2 C5 118.7(2) . . ?
C1 N2 C4 125.8(2) . . ?
C5 N2 C4 115.0(2) . . ?
C1 N3 N4 115.7(2) . . ?
C29 N4 N3 112.8(2) . . ?
C33 N5 C49 120.5(2) . . ?
C33 N5 C34 122.1(8) . . ?
C49 N5 C34 116.2(8) . . ?
C33 N5 C34' 128.0(10) . . ?
C49 N5 C34' 111.1(10) . . ?
C33 N6 C37 123.3(2) . . ?
C33 N6 C36 118.4(3) . . ?
C37 N6 C36 117.8(3) . . ?
C33 N6 C36' 118.9(4) . . ?
C37 N6 C36' 109.1(4) . . ?
C33 N7 N8 115.1(2) . . ?
C61 N8 N7 113.5(2) . . ?
N3 C1 N1 128.9(2) . . ?
N3 C1 N2 114.6(2) . . ?
N1 C1 N2 116.5(2) . . ?
N1 C2 C3 109.3(2) . . ?
N1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C2 C3 C4 107.7(2) . . ?
C2 C3 H3A 110.2 . . ?
C4 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
N2 C4 C3 110.8(2) . . ?
N2 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C10 C5 C6 121.4(2) . . ?
C10 C5 N2 119.7(2) . . ?
C6 C5 N2 118.8(2) . . ?
C7 C6 C5 118.4(3) . . ?
C7 C6 C14 119.5(3) . . ?
C5 C6 C14 122.1(2) . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 118.2(3) . . ?
C9 C10 C11 120.3(3) . . ?
C5 C10 C11 121.5(2) . . ?
C10 C11 C13 110.3(3) . . ?
C10 C11 C12 110.4(3) . . ?
C13 C11 C12 110.8(3) . . ?
C10 C11 H11 108.4 . . ?
C13 C11 H11 108.4 . . ?
C12 C11 H11 108.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 C15 112.1(3) . . ?
C6 C14 C16 110.4(3) . . ?
C15 C14 C16 111.0(3) . . ?
C6 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 121.5(2) . . ?
C22 C17 N1 119.6(2) . . ?
C18 C17 N1 118.3(2) . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 C26 120.7(3) . . ?
C17 C18 C26 120.7(2) . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 117.9(3) . . ?
C21 C22 C23 119.8(3) . . ?
C17 C22 C23 122.3(3) . . ?
C22 C23 C25 111.7(3) . . ?
C22 C23 C24 111.2(3) . . ?
C25 C23 C24 110.9(3) . . ?
C22 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
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 . . ?
C18 C26 C28 112.4(3) . . ?
C18 C26 C27 110.7(2) . . ?
C28 C26 C27 110.5(3) . . ?
C18 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 Si1 122.8(2) . . ?
N4 C29 H29 118.6 . . ?
Si1 C29 H29 118.6 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C33 N6 128.9(2) . . ?
N7 C33 N5 115.2(2) . . ?
N6 C33 N5 115.9(2) . . ?
N5 C34 C35 113.9(14) . . ?
N5 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
N5 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 106.5(9) . . ?
C34 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
C34 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
N6 C36 C35 106.6(4) . . ?
N6 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
N6 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
N5 C34' C35' 106.7(17) . . ?
N5 C34' H34C 110.4 . . ?
C35' C34' H34C 110.4 . . ?
N5 C34' H34D 110.4 . . ?
C35' C34' H34D 110.4 . . ?
H34C C34' H34D 108.6 . . ?
C36' C35' C34' 106.5(13) . . ?
C36' C35' H35C 110.4 . . ?
C34' C35' H35C 110.4 . . ?
C36' C35' H35D 110.4 . . ?
C34' C35' H35D 110.4 . . ?
H35C C35' H35D 108.6 . . ?
C35' C36' N6 111.8(7) . . ?
C35' C36' H36C 109.3 . . ?
N6 C36' H36C 109.3 . . ?
C35' C36' H36D 109.3 . . ?
N6 C36' H36D 109.3 . . ?
H36C C36' H36D 107.9 . . ?
C38 C37 C42 122.0(2) . . ?
C38 C37 N6 117.6(2) . . ?
C42 C37 N6 120.2(2) . . ?
C39 C38 C37 117.8(3) . . ?
C39 C38 C46 120.7(3) . . ?
C37 C38 C46 121.4(2) . . ?
C40 C39 C38 121.1(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 121.2(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C37 117.7(3) . . ?
C41 C42 C43 119.0(3) . . ?
C37 C42 C43 123.3(2) . . ?
C42 C43 C45 111.8(3) . . ?
C42 C43 C44 110.6(2) . . ?
C45 C43 C44 110.6(3) . . ?
C42 C43 H43 107.9 . . ?
C45 C43 H43 107.9 . . ?
C44 C43 H43 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 C47 111.0(2) . . ?
C38 C46 C48 113.6(3) . . ?
C47 C46 C48 110.1(3) . . ?
C38 C46 H46 107.3 . . ?
C47 C46 H46 107.3 . . ?
C48 C46 H46 107.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 122.1(3) . . ?
C54 C49 N5 117.9(2) . . ?
C50 C49 N5 119.7(2) . . ?
C51 C50 C49 117.8(3) . . ?
C51 C50 C58 119.7(3) . . ?
C49 C50 C58 122.4(2) . . ?
C52 C51 C50 120.9(3) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 120.5(3) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C54 120.8(3) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C49 117.8(3) . . ?
C53 C54 C55 121.0(3) . . ?
C49 C54 C55 121.2(3) . . ?
C57 C55 C54 110.1(2) . . ?
C57 C55 C56 109.4(3) . . ?
C54 C55 C56 114.0(3) . . ?
C57 C55 H55 107.7 . . ?
C54 C55 H55 107.7 . . ?
C56 C55 H55 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C58 C60 111.0(2) . . ?
C50 C58 C59 111.9(2) . . ?
C60 C58 C59 109.8(2) . . ?
C50 C58 H58 108.0 . . ?
C60 C58 H58 108.0 . . ?
C59 C58 H58 108.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N8 C61 Si2 122.6(2) . . ?
N8 C61 H61 118.7 . . ?
Si2 C61 H61 118.7 . . ?
Si2 C62 H62A 109.5 . . ?
Si2 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si2 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si2 C63 H63A 109.5 . . ?
Si2 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si2 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si2 C64 H64A 109.5 . . ?
Si2 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si2 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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 C32 1.848(4) . ?
Si1 C29 1.861(3) . ?
Si1 C31 1.870(4) . ?
Si1 C30 1.879(4) . ?
Si2 C64 1.856(3) . ?
Si2 C63 1.863(3) . ?
Si2 C62 1.869(3) . ?
Si2 C61 1.870(3) . ?
N1 C1 1.371(3) . ?
N1 C17 1.444(3) . ?
N1 C2 1.487(3) . ?
N2 C1 1.378(3) . ?
N2 C5 1.439(3) . ?
N2 C4 1.461(3) . ?
N3 C1 1.308(3) . ?
N3 N4 1.389(3) . ?
N4 C29 1.288(4) . ?
N5 C33 1.380(3) . ?
N5 C49 1.442(3) . ?
N5 C34 1.47(2) . ?
N5 C34' 1.47(3) . ?
N6 C33 1.365(3) . ?
N6 C37 1.439(3) . ?
N6 C36 1.448(6) . ?
N6 C36' 1.538(9) . ?
N7 C33 1.310(3) . ?
N7 N8 1.395(3) . ?
N8 C61 1.283(4) . ?
C2 C3 1.500(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.510(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.401(4) . ?
C5 C6 1.404(4) . ?
C6 C7 1.396(4) . ?
C6 C14 1.518(4) . ?
C7 C8 1.387(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.520(4) . ?
C11 C13 1.531(5) . ?
C11 C12 1.539(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.532(4) . ?
C14 C16 1.532(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.397(4) . ?
C17 C18 1.410(4) . ?
C18 C19 1.380(4) . ?
C18 C26 1.521(4) . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.519(4) . ?
C23 C25 1.527(5) . ?
C23 C24 1.528(5) . ?
C23 H23 1.0000 . ?
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 C28 1.525(5) . ?
C26 C27 1.536(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C35 1.494(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.504(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C34' C35' 1.55(3) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' C36' 1.518(12) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37 C38 1.407(4) . ?
C37 C42 1.408(4) . ?
C38 C39 1.398(4) . ?
C38 C46 1.524(4) . ?
C39 C40 1.386(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.518(4) . ?
C43 C45 1.531(4) . ?
C43 C44 1.534(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.525(5) . ?
C46 C48 1.529(4) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.404(4) . ?
C49 C50 1.404(4) . ?
C50 C51 1.395(4) . ?
C50 C58 1.517(4) . ?
C51 C52 1.381(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.523(4) . ?
C55 C57 1.518(4) . ?
C55 C56 1.525(4) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.531(4) . ?
C58 C59 1.534(4) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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 C29 -168.7(2) . . . . ?
C33 N7 N8 C61 -166.2(2) . . . . ?
N4 N3 C1 N1 12.4(4) . . . . ?
N4 N3 C1 N2 -167.9(2) . . . . ?
C17 N1 C1 N3 4.6(5) . . . . ?
C2 N1 C1 N3 -177.6(3) . . . . ?
C17 N1 C1 N2 -175.1(2) . . . . ?
C2 N1 C1 N2 2.7(4) . . . . ?
C5 N2 C1 N3 24.6(3) . . . . ?
C4 N2 C1 N3 -163.6(3) . . . . ?
C5 N2 C1 N1 -155.6(2) . . . . ?
C4 N2 C1 N1 16.1(4) . . . . ?
C1 N1 C2 C3 -42.4(3) . . . . ?
C17 N1 C2 C3 135.7(2) . . . . ?
N1 C2 C3 C4 62.9(3) . . . . ?
C1 N2 C4 C3 7.2(4) . . . . ?
C5 N2 C4 C3 179.2(2) . . . . ?
C2 C3 C4 N2 -45.8(3) . . . . ?
C1 N2 C5 C10 -105.8(3) . . . . ?
C4 N2 C5 C10 81.6(3) . . . . ?
C1 N2 C5 C6 78.5(3) . . . . ?
C4 N2 C5 C6 -94.1(3) . . . . ?
C10 C5 C6 C7 0.5(4) . . . . ?
N2 C5 C6 C7 176.1(2) . . . . ?
C10 C5 C6 C14 177.6(3) . . . . ?
N2 C5 C6 C14 -6.8(4) . . . . ?
C5 C6 C7 C8 -0.7(4) . . . . ?
C14 C6 C7 C8 -177.9(3) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C8 C9 C10 C5 0.6(4) . . . . ?
C8 C9 C10 C11 178.8(3) . . . . ?
C6 C5 C10 C9 -0.4(4) . . . . ?
N2 C5 C10 C9 -176.0(2) . . . . ?
C6 C5 C10 C11 -178.6(3) . . . . ?
N2 C5 C10 C11 5.8(4) . . . . ?
C9 C10 C11 C13 -57.2(4) . . . . ?
C5 C10 C11 C13 121.0(3) . . . . ?
C9 C10 C11 C12 65.6(4) . . . . ?
C5 C10 C11 C12 -116.3(3) . . . . ?
C7 C6 C14 C15 -56.2(4) . . . . ?
C5 C6 C14 C15 126.7(3) . . . . ?
C7 C6 C14 C16 68.1(3) . . . . ?
C5 C6 C14 C16 -109.0(3) . . . . ?
C1 N1 C17 C22 85.9(4) . . . . ?
C2 N1 C17 C22 -92.0(3) . . . . ?
C1 N1 C17 C18 -103.1(3) . . . . ?
C2 N1 C17 C18 79.0(3) . . . . ?
C22 C17 C18 C19 2.8(4) . . . . ?
N1 C17 C18 C19 -168.0(2) . . . . ?
C22 C17 C18 C26 -175.2(3) . . . . ?
N1 C17 C18 C26 13.9(4) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C26 C18 C19 C20 176.8(3) . . . . ?
C18 C19 C20 C21 -1.3(5) . . . . ?
C19 C20 C21 C22 2.5(5) . . . . ?
C20 C21 C22 C17 -1.0(4) . . . . ?
C20 C21 C22 C23 -179.9(3) . . . . ?
C18 C17 C22 C21 -1.7(4) . . . . ?
N1 C17 C22 C21 169.1(3) . . . . ?
C18 C17 C22 C23 177.2(3) . . . . ?
N1 C17 C22 C23 -12.0(4) . . . . ?
C21 C22 C23 C25 -68.6(4) . . . . ?
C17 C22 C23 C25 112.5(3) . . . . ?
C21 C22 C23 C24 55.9(4) . . . . ?
C17 C22 C23 C24 -123.0(3) . . . . ?
C19 C18 C26 C28 64.1(4) . . . . ?
C17 C18 C26 C28 -117.9(3) . . . . ?
C19 C18 C26 C27 -60.0(4) . . . . ?
C17 C18 C26 C27 118.0(3) . . . . ?
N3 N4 C29 Si1 -176.86(19) . . . . ?
C32 Si1 C29 N4 -15.2(3) . . . . ?
C31 Si1 C29 N4 -135.5(3) . . . . ?
C30 Si1 C29 N4 107.4(3) . . . . ?
N8 N7 C33 N6 12.2(4) . . . . ?
N8 N7 C33 N5 -166.7(2) . . . . ?
C37 N6 C33 N7 19.7(4) . . . . ?
C36 N6 C33 N7 -168.5(4) . . . . ?
C36' N6 C33 N7 163.8(5) . . . . ?
C37 N6 C33 N5 -161.4(2) . . . . ?
C36 N6 C33 N5 10.4(5) . . . . ?
C36' N6 C33 N5 -17.3(6) . . . . ?
C49 N5 C33 N7 8.7(4) . . . . ?
C34 N5 C33 N7 -158.8(11) . . . . ?
C34' N5 C33 N7 -163.0(14) . . . . ?
C49 N5 C33 N6 -170.3(2) . . . . ?
C34 N5 C33 N6 22.1(11) . . . . ?
C34' N5 C33 N6 17.9(14) . . . . ?
C33 N5 C34 C35 -6.4(19) . . . . ?
C49 N5 C34 C35 -174.5(9) . . . . ?
N5 C34 C35 C36 -37.2(16) . . . . ?
C33 N6 C36 C35 -55.0(5) . . . . ?
C37 N6 C36 C35 117.3(4) . . . . ?
C34 C35 C36 N6 65.7(10) . . . . ?
C33 N5 C34' C35' -38(2) . . . . ?
C49 N5 C34' C35' 149.8(11) . . . . ?
N5 C34' C35' C36' 54.7(18) . . . . ?
C34' C35' C36' N6 -58.9(13) . . . . ?
C33 N6 C36' C35' 40.9(9) . . . . ?
C37 N6 C36' C35' -170.4(6) . . . . ?
C33 N6 C37 C38 -120.9(3) . . . . ?
C36 N6 C37 C38 67.3(4) . . . . ?
C36' N6 C37 C38 92.1(5) . . . . ?
C33 N6 C37 C42 64.8(4) . . . . ?
C36 N6 C37 C42 -107.1(4) . . . . ?
C36' N6 C37 C42 -82.3(5) . . . . ?
C42 C37 C38 C39 -1.5(4) . . . . ?
N6 C37 C38 C39 -175.8(3) . . . . ?
C42 C37 C38 C46 -178.3(3) . . . . ?
N6 C37 C38 C46 7.4(4) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C46 C38 C39 C40 175.6(3) . . . . ?
C38 C39 C40 C41 1.7(5) . . . . ?
C39 C40 C41 C42 0.5(5) . . . . ?
C40 C41 C42 C37 -3.0(4) . . . . ?
C40 C41 C42 C43 177.4(3) . . . . ?
C38 C37 C42 C41 3.5(4) . . . . ?
N6 C37 C42 C41 177.7(2) . . . . ?
C38 C37 C42 C43 -176.8(3) . . . . ?
N6 C37 C42 C43 -2.7(4) . . . . ?
C41 C42 C43 C45 57.8(3) . . . . ?
C37 C42 C43 C45 -121.8(3) . . . . ?
C41 C42 C43 C44 -65.8(3) . . . . ?
C37 C42 C43 C44 114.6(3) . . . . ?
C39 C38 C46 C47 -84.4(3) . . . . ?
C37 C38 C46 C47 92.2(3) . . . . ?
C39 C38 C46 C48 40.4(4) . . . . ?
C37 C38 C46 C48 -143.0(3) . . . . ?
C33 N5 C49 C54 100.5(3) . . . . ?
C34 N5 C49 C54 -91.3(10) . . . . ?
C34' N5 C49 C54 -86.5(12) . . . . ?
C33 N5 C49 C50 -85.5(3) . . . . ?
C34 N5 C49 C50 82.7(10) . . . . ?
C34' N5 C49 C50 87.5(12) . . . . ?
C54 C49 C50 C51 1.4(4) . . . . ?
N5 C49 C50 C51 -172.4(2) . . . . ?
C54 C49 C50 C58 -176.5(3) . . . . ?
N5 C49 C50 C58 9.8(4) . . . . ?
C49 C50 C51 C52 0.7(4) . . . . ?
C58 C50 C51 C52 178.6(3) . . . . ?
C50 C51 C52 C53 -2.1(5) . . . . ?
C51 C52 C53 C54 1.5(5) . . . . ?
C52 C53 C54 C49 0.4(4) . . . . ?
C52 C53 C54 C55 -177.7(3) . . . . ?
C50 C49 C54 C53 -1.9(4) . . . . ?
N5 C49 C54 C53 171.9(2) . . . . ?
C50 C49 C54 C55 176.2(3) . . . . ?
N5 C49 C54 C55 -9.9(4) . . . . ?
C53 C54 C55 C57 97.2(3) . . . . ?
C49 C54 C55 C57 -80.9(3) . . . . ?
C53 C54 C55 C56 -26.2(4) . . . . ?
C49 C54 C55 C56 155.7(3) . . . . ?
C51 C50 C58 C60 -63.5(3) . . . . ?
C49 C50 C58 C60 114.3(3) . . . . ?
C51 C50 C58 C59 59.6(4) . . . . ?
C49 C50 C58 C59 -122.6(3) . . . . ?
N7 N8 C61 Si2 -179.53(19) . . . . ?
C64 Si2 C61 N8 38.2(3) . . . . ?
C63 Si2 C61 N8 160.1(3) . . . . ?
C62 Si2 C61 N8 -81.8(3) . . . . ?
