#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:16:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180069 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/15/7051586.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_7051586
loop_
_publ_author_name
'Jin, Guoxia'
'Jones, Cameron'
'Junk, Peter C.'
'Lippert, Kai-Alexander'
'Rose, Richard P.'
'Stasch, Andreas'
_publ_section_title
;
 Synthesis and characterisation of bulky guanidines and
 phosphaguanidines: precursors for low oxidation state metallacycles
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              64
_journal_paper_doi               10.1039/b809120j
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C40 H61 N3 Si'
_chemical_formula_weight         612.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.510(7)
_cell_length_b                   9.877(2)
_cell_length_c                   21.966(4)
_cell_measurement_temperature    123(2)
_cell_volume                     7456(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58137
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         16069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0691P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                9350
_reflns_number_total             16069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809120j.txt
_cod_data_source_block           compound7
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7051586
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.090007(16) 0.21222(5) 0.36821(3) 0.02320(14) Uani 1 1 d . . .
N1 N 0.11276(4) 0.05086(15) 0.37506(7) 0.0189(4) Uani 1 1 d . . .
C1 C 0.12078(5) -0.01890(19) 0.43288(9) 0.0188(4) Uani 1 1 d . . .
Si2 Si 0.457035(16) -0.00147(6) 0.33338(3) 0.02432(14) Uani 1 1 d . . .
N2 N 0.11800(4) 0.05007(15) 0.48114(7) 0.0195(4) Uani 1 1 d . . .
C2 C 0.11842(6) 0.3456(2) 0.41953(10) 0.0293(5) Uani 1 1 d . . .
H2A H 0.1157 0.3341 0.4626 0.044 Uiso 1 1 calc R . .
H2B H 0.1086 0.4350 0.4037 0.044 Uiso 1 1 calc R . .
H2C H 0.1459 0.3380 0.4194 0.044 Uiso 1 1 calc R . .
N3 N 0.12947(4) -0.15401(15) 0.42699(7) 0.0212(4) Uani 1 1 d . . .
H3 H 0.1278 -0.1793 0.3880 0.025 Uiso 1 1 calc R . .
C3 C 0.08392(6) 0.2682(2) 0.28464(9) 0.0327(5) Uani 1 1 d . . .
H3A H 0.1093 0.2691 0.2748 0.049 Uiso 1 1 calc R . .
H3B H 0.0727 0.3595 0.2792 0.049 Uiso 1 1 calc R . .
H3C H 0.0665 0.2054 0.2563 0.049 Uiso 1 1 calc R . .
N4 N 0.41597(4) 0.08249(15) 0.34778(7) 0.0177(4) Uani 1 1 d . . .
C4 C 0.04071(6) 0.1952(2) 0.38235(10) 0.0339(5) Uani 1 1 d . . .
H4A H 0.0246 0.1365 0.3501 0.051 Uiso 1 1 calc R . .
H4B H 0.0286 0.2848 0.3804 0.051 Uiso 1 1 calc R . .
H4C H 0.0430 0.1555 0.4240 0.051 Uiso 1 1 calc R . .
N5 N 0.39142(4) 0.11058(15) 0.24152(7) 0.0212(4) Uani 1 1 d . . .
C5 C 0.12641(6) -0.00322(19) 0.32276(8) 0.0208(4) Uani 1 1 d . . .
N6 N 0.35028(4) 0.13768(15) 0.31349(7) 0.0195(4) Uani 1 1 d . . .
H6 H 0.3512 0.1187 0.3530 0.023 Uiso 1 1 calc R . .
C6 C 0.10205(6) -0.0861(2) 0.27729(9) 0.0261(5) Uani 1 1 d . . .
C7 C 0.11560(7) -0.1273(2) 0.22554(9) 0.0342(5) Uani 1 1 d . . .
H7 H 0.0995 -0.1825 0.1941 0.041 Uiso 1 1 calc R . .
C8 C 0.15171(7) -0.0895(2) 0.21938(10) 0.0355(6) Uani 1 1 d . . .
H8 H 0.1602 -0.1179 0.1837 0.043 Uiso 1 1 calc R . .
C9 C 0.17565(6) -0.0108(2) 0.26455(9) 0.0306(5) Uani 1 1 d . . .
H9 H 0.2006 0.0143 0.2597 0.037 Uiso 1 1 calc R . .
C10 C 0.16403(6) 0.03293(19) 0.31737(9) 0.0241(5) Uani 1 1 d . . .
C11 C 0.06218(6) -0.1340(2) 0.28233(10) 0.0348(5) Uani 1 1 d . . .
H11 H 0.0598 -0.1133 0.3258 0.042 Uiso 1 1 calc R . .
C12 C 0.05759(7) -0.2872(2) 0.27211(11) 0.0461(6) Uani 1 1 d . . .
H12A H 0.0567 -0.3086 0.2282 0.069 Uiso 1 1 calc R . .
H12B H 0.0334 -0.3171 0.2816 0.069 Uiso 1 1 calc R . .
H12C H 0.0797 -0.3338 0.2999 0.069 Uiso 1 1 calc R . .
C13 C 0.02922(7) -0.0609(3) 0.23550(12) 0.0561(7) Uani 1 1 d . . .
H13A H 0.0311 0.0366 0.2439 0.084 Uiso 1 1 calc R . .
H13B H 0.0041 -0.0944 0.2401 0.084 Uiso 1 1 calc R . .
H13C H 0.0314 -0.0782 0.1926 0.084 Uiso 1 1 calc R . .
C14 C 0.19178(6) 0.1190(2) 0.36589(10) 0.0276(5) Uani 1 1 d . . .
H14 H 0.1819 0.1219 0.4047 0.033 Uiso 1 1 calc R . .
C15 C 0.19348(7) 0.2643(2) 0.34255(11) 0.0404(6) Uani 1 1 d . . .
H15A H 0.2036 0.2641 0.3050 0.061 Uiso 1 1 calc R . .
H15B H 0.2106 0.3185 0.3756 0.061 Uiso 1 1 calc R . .
H15C H 0.1673 0.3035 0.3321 0.061 Uiso 1 1 calc R . .
C16 C 0.23320(6) 0.0618(2) 0.38387(10) 0.0356(5) Uani 1 1 d . . .
H16A H 0.2324 -0.0342 0.3947 0.053 Uiso 1 1 calc R . .
H16B H 0.2488 0.1115 0.4202 0.053 Uiso 1 1 calc R . .
H16C H 0.2450 0.0715 0.3483 0.053 Uiso 1 1 calc R . .
C17 C 0.13036(6) 0.00952(18) 0.54489(8) 0.0204(4) Uani 1 1 d . . .
C18 C 0.16967(6) -0.02250(19) 0.57274(9) 0.0224(5) Uani 1 1 d . . .
C19 C 0.18015(6) -0.0631(2) 0.63562(9) 0.0303(5) Uani 1 1 d . . .
H19 H 0.2061 -0.0919 0.6538 0.036 Uiso 1 1 calc R . .
C20 C 0.15348(7) -0.0622(2) 0.67191(10) 0.0367(6) Uani 1 1 d . . .
H20 H 0.1608 -0.0933 0.7142 0.044 Uiso 1 1 calc R . .
C21 C 0.11632(7) -0.0159(2) 0.64624(10) 0.0328(5) Uani 1 1 d . . .
H21 H 0.0986 -0.0097 0.6721 0.039 Uiso 1 1 calc R . .
C22 C 0.10394(6) 0.02217(19) 0.58328(9) 0.0253(5) Uani 1 1 d . . .
C23 C 0.20077(6) 0.00527(19) 0.53753(9) 0.0246(5) Uani 1 1 d . . .
H23 H 0.1909 -0.0286 0.4935 0.030 Uiso 1 1 calc R . .
C24 C 0.23987(6) -0.0635(2) 0.56599(10) 0.0352(5) Uani 1 1 d . . .
H24A H 0.2521 -0.0219 0.6067 0.053 Uiso 1 1 calc R . .
H24B H 0.2569 -0.0525 0.5375 0.053 Uiso 1 1 calc R . .
H24C H 0.2357 -0.1601 0.5720 0.053 Uiso 1 1 calc R . .
C25 C 0.20660(6) 0.15829(19) 0.53457(9) 0.0288(5) Uani 1 1 d . . .
H25A H 0.1814 0.2023 0.5179 0.043 Uiso 1 1 calc R . .
H25B H 0.2238 0.1779 0.5070 0.043 Uiso 1 1 calc R . .
H25C H 0.2184 0.1928 0.5769 0.043 Uiso 1 1 calc R . .
C26 C 0.06453(6) 0.0879(2) 0.55812(10) 0.0291(5) Uani 1 1 d . . .
H26 H 0.0541 0.0575 0.5136 0.035 Uiso 1 1 calc R . .
C27 C 0.06990(7) 0.2419(2) 0.55770(11) 0.0388(6) Uani 1 1 d . . .
H27A H 0.0791 0.2747 0.6010 0.058 Uiso 1 1 calc R . .
H27B H 0.0450 0.2849 0.5377 0.058 Uiso 1 1 calc R . .
H27C H 0.0891 0.2645 0.5341 0.058 Uiso 1 1 calc R . .
C28 C 0.03420(7) 0.0538(2) 0.59456(11) 0.0434(6) Uani 1 1 d . . .
H28A H 0.0335 -0.0444 0.6005 0.065 Uiso 1 1 calc R . .
H28B H 0.0085 0.0854 0.5708 0.065 Uiso 1 1 calc R . .
H28C H 0.0412 0.0986 0.6357 0.065 Uiso 1 1 calc R . .
C29 C 0.14066(5) -0.26098(18) 0.47223(8) 0.0200(4) Uani 1 1 d . . .
C30 C 0.17632(6) -0.32597(19) 0.47577(9) 0.0240(5) Uani 1 1 d . . .
C31 C 0.18722(6) -0.4303(2) 0.51949(9) 0.0291(5) Uani 1 1 d . . .
H31 H 0.2114 -0.4751 0.5232 0.035 Uiso 1 1 calc R . .
C32 C 0.16360(6) -0.4693(2) 0.55731(9) 0.0300(5) Uani 1 1 d . . .
H32 H 0.1721 -0.5374 0.5883 0.036 Uiso 1 1 calc R . .
C33 C 0.12769(6) -0.40988(19) 0.55025(9) 0.0263(5) Uani 1 1 d . . .
H33 H 0.1114 -0.4391 0.5760 0.032 Uiso 1 1 calc R . .
C34 C 0.11462(6) -0.30777(19) 0.50611(8) 0.0214(4) Uani 1 1 d . . .
C35 C 0.20099(6) -0.2888(2) 0.43102(9) 0.0290(5) Uani 1 1 d . . .
H35 H 0.2005 -0.1880 0.4270 0.035 Uiso 1 1 calc R . .
C36 C 0.18409(7) -0.3474(2) 0.36493(10) 0.0362(6) Uani 1 1 d . . .
H36A H 0.1848 -0.4465 0.3670 0.054 Uiso 1 1 calc R . .
H36B H 0.1996 -0.3160 0.3365 0.054 Uiso 1 1 calc R . .
H36C H 0.1571 -0.3171 0.3492 0.054 Uiso 1 1 calc R . .
C37 C 0.24385(6) -0.3315(2) 0.45331(11) 0.0466(6) Uani 1 1 d . . .
H37A H 0.2545 -0.3007 0.4967 0.070 Uiso 1 1 calc R . .
H37B H 0.2587 -0.2907 0.4259 0.070 Uiso 1 1 calc R . .
H37C H 0.2457 -0.4303 0.4516 0.070 Uiso 1 1 calc R . .
C38 C 0.07230(6) -0.2628(2) 0.49064(9) 0.0243(5) Uani 1 1 d . . .
H38 H 0.0711 -0.1641 0.4802 0.029 Uiso 1 1 calc R . .
C39 C 0.04984(6) -0.3415(2) 0.43247(10) 0.0374(6) Uani 1 1 d . . .
H39A H 0.0494 -0.4378 0.4429 0.056 Uiso 1 1 calc R . .
H39B H 0.0627 -0.3297 0.3982 0.056 Uiso 1 1 calc R . .
H39C H 0.0231 -0.3071 0.4192 0.056 Uiso 1 1 calc R . .
C40 C 0.05244(6) -0.2855(2) 0.54390(10) 0.0376(6) Uani 1 1 d . . .
H40A H 0.0503 -0.3829 0.5508 0.056 Uiso 1 1 calc R . .
H40B H 0.0264 -0.2450 0.5325 0.056 Uiso 1 1 calc R . .
H40C H 0.0679 -0.2432 0.5825 0.056 Uiso 1 1 calc R . .
C41 C 0.38456(5) 0.11381(17) 0.29609(9) 0.0177(4) Uani 1 1 d . . .
C42 C 0.48449(6) 0.0961(2) 0.28643(10) 0.0343(5) Uani 1 1 d . . .
H42A H 0.4672 0.1186 0.2454 0.051 Uiso 1 1 calc R . .
H42B H 0.5063 0.0415 0.2804 0.051 Uiso 1 1 calc R . .
H42C H 0.4945 0.1797 0.3088 0.051 Uiso 1 1 calc R . .
C43 C 0.44145(6) -0.1685(2) 0.29689(9) 0.0338(5) Uani 1 1 d . . .
H43A H 0.4279 -0.2190 0.3234 0.051 Uiso 1 1 calc R . .
H43B H 0.4644 -0.2197 0.2929 0.051 Uiso 1 1 calc R . .
H43C H 0.4239 -0.1550 0.2551 0.051 Uiso 1 1 calc R . .
C44 C 0.49093(6) -0.0335(2) 0.41197(10) 0.0345(5) Uani 1 1 d . . .
H44A H 0.4934 0.0487 0.4376 0.052 Uiso 1 1 calc R . .
H44B H 0.5166 -0.0591 0.4065 0.052 Uiso 1 1 calc R . .
H44C H 0.4807 -0.1071 0.4331 0.052 Uiso 1 1 calc R . .
C45 C 0.41549(5) 0.13121(18) 0.41037(8) 0.0185(4) Uani 1 1 d . . .
C46 C 0.43187(5) 0.25864(19) 0.43053(9) 0.0222(4) Uani 1 1 d . . .
C47 C 0.43148(6) 0.3028(2) 0.49065(9) 0.0280(5) Uani 1 1 d . . .
H47 H 0.4426 0.3882 0.5048 0.034 Uiso 1 1 calc R . .
C48 C 0.41544(6) 0.2263(2) 0.53000(9) 0.0293(5) Uani 1 1 d . . .
H48 H 0.4152 0.2591 0.5705 0.035 Uiso 1 1 calc R . .
C49 C 0.39981(6) 0.1017(2) 0.51011(9) 0.0260(5) Uani 1 1 d . . .
H49 H 0.3891 0.0485 0.5377 0.031 Uiso 1 1 calc R . .
C50 C 0.39923(5) 0.05144(19) 0.45051(9) 0.0204(4) Uani 1 1 d . . .
C51 C 0.45148(6) 0.34738(19) 0.39045(10) 0.0282(5) Uani 1 1 d . . .
H51 H 0.4459 0.3079 0.3472 0.034 Uiso 1 1 calc R . .
C52 C 0.49551(6) 0.3505(2) 0.41735(11) 0.0426(6) Uani 1 1 d . . .
H52A H 0.5074 0.4064 0.3904 0.064 Uiso 1 1 calc R . .
H52B H 0.5058 0.2582 0.4190 0.064 Uiso 1 1 calc R . .
H52C H 0.5015 0.3888 0.4599 0.064 Uiso 1 1 calc R . .
C53 C 0.43621(7) 0.4935(2) 0.38529(11) 0.0381(6) Uani 1 1 d . . .
H53A H 0.4080 0.4933 0.3671 0.057 Uiso 1 1 calc R . .
H53B H 0.4489 0.5459 0.3582 0.057 Uiso 1 1 calc R . .
H53C H 0.4420 0.5346 0.4272 0.057 Uiso 1 1 calc R . .
C54 C 0.38122(6) -0.08703(19) 0.43248(9) 0.0236(5) Uani 1 1 d . . .
H54 H 0.3786 -0.1008 0.3865 0.028 Uiso 1 1 calc R . .
C55 C 0.40738(6) -0.1997(2) 0.46851(10) 0.0343(5) Uani 1 1 d . . .
H55A H 0.4325 -0.1985 0.4575 0.051 Uiso 1 1 calc R . .
H55B H 0.3948 -0.2876 0.4572 0.051 Uiso 1 1 calc R . .
H55C H 0.4116 -0.1848 0.5138 0.051 Uiso 1 1 calc R . .
C56 C 0.34055(6) -0.0977(2) 0.44442(9) 0.0290(5) Uani 1 1 d . . .
H56A H 0.3426 -0.0889 0.4896 0.043 Uiso 1 1 calc R . .
H56B H 0.3291 -0.1858 0.4296 0.043 Uiso 1 1 calc R . .
H56C H 0.3240 -0.0253 0.4217 0.043 Uiso 1 1 calc R . .
C57 C 0.36588(5) 0.1548(2) 0.18441(8) 0.0213(4) Uani 1 1 d . . .
C58 C 0.35466(6) 0.0626(2) 0.13388(9) 0.0247(5) Uani 1 1 d . . .
C59 C 0.32907(6) 0.1066(2) 0.07852(9) 0.0310(5) Uani 1 1 d . . .
H59 H 0.3202 0.0441 0.0451 0.037 Uiso 1 1 calc R . .
C60 C 0.31630(6) 0.2390(2) 0.07098(9) 0.0338(6) Uani 1 1 d . . .
H60 H 0.2978 0.2661 0.0337 0.041 Uiso 1 1 calc R . .
C61 C 0.33072(6) 0.3312(2) 0.11808(9) 0.0308(5) Uani 1 1 d . . .
H61 H 0.3231 0.4234 0.1118 0.037 Uiso 1 1 calc R . .
C62 C 0.35614(6) 0.2932(2) 0.17459(9) 0.0241(5) Uani 1 1 d . . .
C63 C 0.37238(6) -0.0787(2) 0.13800(9) 0.0283(5) Uani 1 1 d . . .
H63 H 0.3730 -0.1167 0.1804 0.034 Uiso 1 1 calc R . .
C64 C 0.41442(6) -0.0679(2) 0.13228(10) 0.0356(5) Uani 1 1 d . . .
H64A H 0.4145 -0.0340 0.0904 0.053 Uiso 1 1 calc R . .
H64B H 0.4267 -0.1575 0.1385 0.053 Uiso 1 1 calc R . .
H64C H 0.4290 -0.0054 0.1643 0.053 Uiso 1 1 calc R . .
C65 C 0.35040(7) -0.1783(2) 0.08833(10) 0.0390(6) Uani 1 1 d . . .
H65A H 0.3232 -0.1841 0.0906 0.059 Uiso 1 1 calc R . .
H65B H 0.3625 -0.2678 0.0961 0.059 Uiso 1 1 calc R . .
H65C H 0.3513 -0.1467 0.0464 0.059 Uiso 1 1 calc R . .
C66 C 0.37618(6) 0.4001(2) 0.22118(10) 0.0279(5) Uani 1 1 d . . .
H66 H 0.3780 0.3649 0.2645 0.033 Uiso 1 1 calc R . .
C67 C 0.35510(7) 0.5357(2) 0.21459(11) 0.0421(6) Uani 1 1 d . . .
H67A H 0.3560 0.5780 0.1746 0.063 Uiso 1 1 calc R . .
H67B H 0.3678 0.5950 0.2495 0.063 Uiso 1 1 calc R . .
H67C H 0.3279 0.5213 0.2154 0.063 Uiso 1 1 calc R . .
C68 C 0.41788(6) 0.4210(2) 0.21419(10) 0.0388(6) Uani 1 1 d . . .
H68A H 0.4319 0.3347 0.2211 0.058 Uiso 1 1 calc R . .
H68B H 0.4314 0.4873 0.2453 0.058 Uiso 1 1 calc R . .
H68C H 0.4169 0.4542 0.1718 0.058 Uiso 1 1 calc R . .
C69 C 0.31365(5) 0.18801(19) 0.27799(8) 0.0194(4) Uani 1 1 d . . .
C70 C 0.28863(6) 0.1078(2) 0.23231(8) 0.0214(4) Uani 1 1 d . . .
C71 C 0.25402(6) 0.1667(2) 0.19873(9) 0.0289(5) Uani 1 1 d . . .
H71 H 0.2373 0.1169 0.1658 0.035 Uiso 1 1 calc R . .
C72 C 0.24336(6) 0.2952(2) 0.21195(10) 0.0333(5) Uani 1 1 d . . .
H72 H 0.2199 0.3338 0.1875 0.040 Uiso 1 1 calc R . .
C73 C 0.26667(6) 0.3678(2) 0.26060(9) 0.0298(5) Uani 1 1 d . . .
H73 H 0.2585 0.4547 0.2706 0.036 Uiso 1 1 calc R . .
C74 C 0.30185(6) 0.31621(19) 0.29520(9) 0.0224(5) Uani 1 1 d . . .
C75 C 0.29740(6) -0.0407(2) 0.22339(9) 0.0255(5) Uani 1 1 d . . .
H75 H 0.3253 -0.0486 0.2225 0.031 Uiso 1 1 calc R . .
C76 C 0.29132(7) -0.1234(2) 0.27869(10) 0.0359(6) Uani 1 1 d . . .
H76A H 0.3073 -0.0857 0.3181 0.054 Uiso 1 1 calc R . .
H76B H 0.2990 -0.2176 0.2744 0.054 Uiso 1 1 calc R . .
H76C H 0.2638 -0.1201 0.2792 0.054 Uiso 1 1 calc R . .
C77 C 0.27244(7) -0.1019(2) 0.16275(10) 0.0403(6) Uani 1 1 d . . .
H77A H 0.2451 -0.1028 0.1644 0.060 Uiso 1 1 calc R . .
H77B H 0.2811 -0.1947 0.1581 0.060 Uiso 1 1 calc R . .
H77C H 0.2751 -0.0475 0.1268 0.060 Uiso 1 1 calc R . .
C78 C 0.32612(6) 0.38707(19) 0.35332(9) 0.0276(5) Uani 1 1 d . . .
H78 H 0.3542 0.3714 0.3548 0.033 Uiso 1 1 calc R . .
C79 C 0.31982(8) 0.5393(2) 0.35567(12) 0.0475(7) Uani 1 1 d . . .
H79A H 0.2927 0.5574 0.3556 0.071 Uiso 1 1 calc R . .
H79B H 0.3257 0.5820 0.3188 0.071 Uiso 1 1 calc R . .
H79C H 0.3371 0.5764 0.3941 0.071 Uiso 1 1 calc R . .
C80 C 0.31812(6) 0.3241(2) 0.41282(9) 0.0308(5) Uani 1 1 d . . .
H80A H 0.2916 0.3463 0.4148 0.046 Uiso 1 1 calc R . .
H80B H 0.3367 0.3604 0.4501 0.046 Uiso 1 1 calc R . .
H80C H 0.3210 0.2256 0.4115 0.046 Uiso 1 1 calc R . .
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
N1 Si1 C2 114.77(9) . . ?
N1 Si1 C4 109.40(9) . . ?
C2 Si1 C4 110.65(10) . . ?
N1 Si1 C3 106.57(9) . . ?
C2 Si1 C3 107.19(10) . . ?
C4 Si1 C3 107.96(10) . . ?
C1 N1 C5 119.99(15) . . ?
C1 N1 Si1 119.94(12) . . ?
C5 N1 Si1 119.81(12) . . ?
N2 C1 N3 130.87(17) . . ?
N2 C1 N1 116.38(16) . . ?
N3 C1 N1 112.73(16) . . ?
N4 Si2 C43 108.87(9) . . ?
N4 Si2 C42 115.25(9) . . ?
C43 Si2 C42 111.25(10) . . ?
N4 Si2 C44 106.38(9) . . ?
C43 Si2 C44 107.52(10) . . ?
C42 Si2 C44 107.17(10) . . ?
C1 N2 C17 126.66(16) . . ?
C1 N3 C29 132.40(15) . . ?
C41 N4 C45 119.40(14) . . ?
C41 N4 Si2 118.52(12) . . ?
C45 N4 Si2 121.80(12) . . ?
C41 N5 C57 126.09(16) . . ?
C6 C5 C10 120.75(17) . . ?
C6 C5 N1 120.41(17) . . ?
C10 C5 N1 118.80(16) . . ?
C41 N6 C69 130.70(15) . . ?
C7 C6 C5 117.98(19) . . ?
C7 C6 C11 118.96(18) . . ?
C5 C6 C11 123.06(18) . . ?
C8 C7 C6 121.4(2) . . ?
C9 C8 C7 120.4(2) . . ?
C8 C9 C10 121.2(2) . . ?
C9 C10 C5 118.32(18) . . ?
C9 C10 C14 118.84(18) . . ?
C5 C10 C14 122.83(17) . . ?
C6 C11 C13 111.83(19) . . ?
C6 C11 C12 111.28(18) . . ?
C13 C11 C12 109.39(18) . . ?
C10 C14 C15 111.33(18) . . ?
C10 C14 C16 112.73(17) . . ?
C15 C14 C16 108.41(17) . . ?
C18 C17 N2 121.23(17) . . ?
C18 C17 C22 119.53(17) . . ?
N2 C17 C22 118.50(17) . . ?
C19 C18 C17 118.77(18) . . ?
C19 C18 C23 120.48(18) . . ?
C17 C18 C23 120.23(17) . . ?
C20 C19 C18 121.2(2) . . ?
C21 C20 C19 119.4(2) . . ?
C20 C21 C22 121.8(2) . . ?
C21 C22 C17 118.45(19) . . ?
C21 C22 C26 120.63(18) . . ?
C17 C22 C26 120.67(17) . . ?
C18 C23 C25 108.82(16) . . ?
C18 C23 C24 114.30(17) . . ?
C25 C23 C24 109.72(17) . . ?
C22 C26 C28 114.90(18) . . ?
C22 C26 C27 108.82(17) . . ?
C28 C26 C27 109.03(17) . . ?
C34 C29 C30 121.70(17) . . ?
C34 C29 N3 120.32(17) . . ?
C30 C29 N3 117.59(17) . . ?
C31 C30 C29 117.76(18) . . ?
C31 C30 C35 121.27(18) . . ?
C29 C30 C35 120.89(18) . . ?
C32 C31 C30 121.12(19) . . ?
C31 C32 C33 120.05(19) . . ?
C32 C33 C34 121.55(19) . . ?
C33 C34 C29 117.28(18) . . ?
C33 C34 C38 120.23(17) . . ?
C29 C34 C38 122.09(17) . . ?
C30 C35 C37 114.50(18) . . ?
C30 C35 C36 111.65(17) . . ?
C37 C35 C36 108.52(17) . . ?
C34 C38 C40 114.02(16) . . ?
C34 C38 C39 108.36(16) . . ?
C40 C38 C39 108.64(17) . . ?
N5 C41 N6 130.50(17) . . ?
N5 C41 N4 116.68(16) . . ?
N6 C41 N4 112.74(15) . . ?
C50 C45 C46 120.26(17) . . ?
C50 C45 N4 120.54(16) . . ?
C46 C45 N4 119.20(16) . . ?
C47 C46 C45 118.37(18) . . ?
C47 C46 C51 118.72(18) . . ?
C45 C46 C51 122.86(17) . . ?
C48 C47 C46 121.84(19) . . ?
C49 C48 C47 119.36(18) . . ?
C48 C49 C50 121.74(19) . . ?
C49 C50 C45 118.43(18) . . ?
C49 C50 C54 118.09(17) . . ?
C45 C50 C54 123.49(16) . . ?
C52 C51 C46 111.05(17) . . ?
C52 C51 C53 108.54(17) . . ?
C46 C51 C53 112.20(17) . . ?
C50 C54 C56 111.70(16) . . ?
C50 C54 C55 110.98(16) . . ?
C56 C54 C55 109.57(16) . . ?
C62 C57 C58 119.58(17) . . ?
C62 C57 N5 120.68(17) . . ?
C58 C57 N5 119.12(17) . . ?
C59 C58 C57 118.53(19) . . ?
C59 C58 C63 120.46(18) . . ?
C57 C58 C63 120.86(17) . . ?
C60 C59 C58 121.6(2) . . ?
C61 C60 C59 119.2(2) . . ?
C60 C61 C62 121.8(2) . . ?
C61 C62 C57 118.49(19) . . ?
C61 C62 C66 120.18(18) . . ?
C57 C62 C66 121.00(17) . . ?
C58 C63 C65 114.69(18) . . ?
C58 C63 C64 109.12(17) . . ?
C65 C63 C64 108.58(17) . . ?
C62 C66 C67 114.35(18) . . ?
C62 C66 C68 108.98(16) . . ?
C67 C66 C68 109.52(17) . . ?
C70 C69 C74 121.26(17) . . ?
C70 C69 N6 121.27(17) . . ?
C74 C69 N6 117.15(17) . . ?
C71 C70 C69 117.24(18) . . ?
C71 C70 C75 121.11(18) . . ?
C69 C70 C75 121.47(17) . . ?
C72 C71 C70 121.8(2) . . ?
C71 C72 C73 120.0(2) . . ?
C72 C73 C74 121.1(2) . . ?
C73 C74 C69 117.99(18) . . ?
C73 C74 C78 122.27(18) . . ?
C69 C74 C78 119.56(17) . . ?
C70 C75 C76 109.82(15) . . ?
C70 C75 C77 113.65(17) . . ?
C76 C75 C77 108.42(17) . . ?
C74 C78 C79 115.23(18) . . ?
C74 C78 C80 109.93(16) . . ?
C79 C78 C80 108.07(17) . . ?
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 N1 1.7762(16) . ?
Si1 C2 1.858(2) . ?
Si1 C4 1.861(2) . ?
Si1 C3 1.877(2) . ?
N1 C1 1.410(2) . ?
N1 C5 1.456(2) . ?
C1 N2 1.285(2) . ?
C1 N3 1.383(2) . ?
Si2 N4 1.7739(16) . ?
Si2 C43 1.857(2) . ?
Si2 C42 1.857(2) . ?
Si2 C44 1.866(2) . ?
N2 C17 1.416(2) . ?
N3 C29 1.436(2) . ?
N4 C41 1.411(2) . ?
N4 C45 1.461(2) . ?
N5 C41 1.282(2) . ?
N5 C57 1.419(2) . ?
C5 C6 1.407(3) . ?
C5 C10 1.416(3) . ?
N6 C41 1.385(2) . ?
N6 C69 1.427(2) . ?
C6 C7 1.402(3) . ?
C6 C11 1.523(3) . ?
C7 C8 1.375(3) . ?
C8 C9 1.373(3) . ?
C9 C10 1.394(3) . ?
C10 C14 1.516(3) . ?
C11 C13 1.530(3) . ?
C11 C12 1.532(3) . ?
C14 C15 1.531(3) . ?
C14 C16 1.532(3) . ?
C17 C18 1.412(3) . ?
C17 C22 1.416(3) . ?
C18 C19 1.396(3) . ?
C18 C23 1.524(3) . ?
C19 C20 1.383(3) . ?
C20 C21 1.376(3) . ?
C21 C22 1.393(3) . ?
C22 C26 1.515(3) . ?
C23 C25 1.529(3) . ?
C23 C24 1.530(3) . ?
C26 C28 1.533(3) . ?
C26 C27 1.533(3) . ?
C29 C34 1.404(3) . ?
C29 C30 1.404(3) . ?
C30 C31 1.395(3) . ?
C30 C35 1.517(3) . ?
C31 C32 1.376(3) . ?
C32 C33 1.377(3) . ?
C33 C34 1.395(3) . ?
C34 C38 1.521(3) . ?
C35 C37 1.536(3) . ?
C35 C36 1.537(3) . ?
C38 C40 1.527(3) . ?
C38 C39 1.536(3) . ?
C45 C50 1.410(3) . ?
C45 C46 1.410(3) . ?
C46 C47 1.394(3) . ?
C46 C51 1.529(3) . ?
C47 C48 1.375(3) . ?
C48 C49 1.375(3) . ?
C49 C50 1.396(3) . ?
C50 C54 1.519(3) . ?
C51 C52 1.526(3) . ?
C51 C53 1.536(3) . ?
C54 C56 1.535(3) . ?
C54 C55 1.535(3) . ?
C57 C62 1.413(3) . ?
C57 C58 1.413(3) . ?
C58 C59 1.392(3) . ?
C58 C63 1.524(3) . ?
C59 C60 1.380(3) . ?
C60 C61 1.377(3) . ?
C61 C62 1.390(3) . ?
C62 C66 1.517(3) . ?
C63 C65 1.529(3) . ?
C63 C64 1.533(3) . ?
C66 C67 1.524(3) . ?
C66 C68 1.541(3) . ?
C69 C70 1.405(3) . ?
C69 C74 1.415(3) . ?
C70 C71 1.391(3) . ?
C70 C75 1.523(3) . ?
C71 C72 1.376(3) . ?
C72 C73 1.377(3) . ?
C73 C74 1.385(3) . ?
C74 C78 1.519(3) . ?
C75 C76 1.524(3) . ?
C75 C77 1.526(3) . ?
C78 C79 1.523(3) . ?
C78 C80 1.537(3) . ?
