#------------------------------------------------------------------------------
#$Date: 2017-12-07 01:32:57 +0200 (Thu, 07 Dec 2017) $
#$Revision: 204023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/68/4126806.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_4126806
loop_
_publ_author_name
'Kosai, Tomoyuki'
'Iwamoto, Takeaki'
_publ_section_title
;
 A Stable Push-Pull Disilene: Substantial Donor-Acceptor Interactions
 through the Si=Si Double Bond.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09989
_journal_year                    2017
_chemical_formula_moiety         'C36 H68 K N O Si4'
_chemical_formula_sum            'C38 H68 K N O Si4'
_chemical_formula_weight         706.39
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 95.7970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4328(3)
_cell_length_b                   15.3231(6)
_cell_length_c                   28.7059(10)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.90
_cell_measurement_theta_min      2.21
_cell_volume                     4127.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            61072
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.426
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9490
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0551P)²+3.1690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7673
_reflns_number_total             9490
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b09989_si_002.cif
_cod_data_source_block           Compound_3__TK25a_a
_cod_database_code               4126806
_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   0.973
_shelx_estimated_absorpt_t_max   0.973
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.44451(5) 0.31084(3) 0.35264(2) 0.02358(11) Uani 1 1 d . . . . .
Si2 Si 0.42597(6) 0.38378(3) 0.41733(2) 0.02754(12) Uani 1 1 d . . . . .
Si3 Si 0.41318(6) 0.45225(4) 0.27433(2) 0.03174(13) Uani 1 1 d . . . . .
Si4 Si 0.14491(6) 0.34173(4) 0.29855(2) 0.03292(13) Uani 1 1 d . . . . .
N1 N 0.50061(18) 0.21166(11) 0.33119(5) 0.0344(4) Uani 1 1 d . . . . .
K1 K 0.49172(5) 0.59666(3) 0.42802(2) 0.03561(11) Uani 1 1 d . . . . .
C1 C 0.34268(18) 0.34589(11) 0.29464(5) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.3853(2) 0.27313(13) 0.26026(6) 0.0300(4) Uani 1 1 d . . . . .
H1 H 0.3049 0.2627 0.2360 0.036 Uiso 1 1 calc R U . . .
H2 H 0.4679 0.2932 0.2444 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4231(2) 0.18863(13) 0.28610(6) 0.0322(4) Uani 1 1 d . . . . .
H3 H 0.3356 0.1557 0.2910 0.039 Uiso 1 1 calc R U . . .
H4 H 0.4834 0.1518 0.2677 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5247(2) 0.31761(12) 0.46874(6) 0.0289(4) Uani 1 1 d . . . . .
C5 C 0.6697(2) 0.33339(12) 0.48476(6) 0.0290(4) Uani 1 1 d . . . . .
C6 C 0.7356(2) 0.28912(12) 0.52366(6) 0.0298(4) Uani 1 1 d . . . . .
H53 H 0.8328 0.3010 0.5336 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6632(2) 0.22816(12) 0.54833(6) 0.0288(4) Uani 1 1 d . . . . .
C8 C 0.5208(2) 0.21309(12) 0.53302(6) 0.0294(4) Uani 1 1 d . . . . .
H54 H 0.4692 0.1718 0.5494 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4505(2) 0.25644(12) 0.49449(6) 0.0317(4) Uani 1 1 d . . . . .
C10 C 0.7576(2) 0.40006(13) 0.46088(7) 0.0352(4) Uani 1 1 d . . . . .
H55 H 0.7035 0.4146 0.4301 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7728(4) 0.48368(17) 0.48900(9) 0.0549(7) Uani 1 1 d . . . . .
H96 H 0.823(3) 0.5326(19) 0.4716(10) 0.061(8) Uiso 1 1 d . . . . .
H95 H 0.675(4) 0.506(2) 0.4987(12) 0.088(11) Uiso 1 1 d . . . . .
H94 H 0.839(2) 0.4691(14) 0.5154(8) 0.027(5) Uiso 1 1 d . . . . .
C12 C 0.9030(3) 0.36717(17) 0.45065(10) 0.0594(7) Uani 1 1 d . . . . .
H91 H 0.9481 0.4105 0.4318 0.089 Uiso 1 1 calc R U . . .
H92 H 0.8920 0.3120 0.4334 0.089 Uiso 1 1 calc R U . . .
H93 H 0.9627 0.3578 0.4802 0.089 Uiso 1 1 calc R U . . .
C13 C 0.7360(2) 0.17768(13) 0.58974(7) 0.0350(4) Uani 1 1 d . . . . .
H56 H 0.6580 0.1552 0.6076 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8116(4) 0.0994(2) 0.57403(9) 0.0869(12) Uani 1 1 d . . . . .
H59 H 0.8887 0.1178 0.5558 0.130 Uiso 1 1 calc R U . . .
H60 H 0.7443 0.0626 0.5546 0.130 Uiso 1 1 calc R U . . .
H61 H 0.8516 0.0661 0.6014 0.130 Uiso 1 1 calc R U . . .
C15 C 0.8271(6) 0.2334(2) 0.62281(11) 0.1145(18) Uani 1 1 d . . . . .
H62 H 0.8723 0.1974 0.6483 0.172 Uiso 1 1 calc R U . . .
H63 H 0.7684 0.2784 0.6357 0.172 Uiso 1 1 calc R U . . .
H64 H 0.9008 0.2614 0.6062 0.172 Uiso 1 1 calc R U . . .
C16 C 0.2933(3) 0.23517(15) 0.48068(7) 0.0438(6) Uani 1 1 d . . . . .
H57 H 0.2554 0.2846 0.4603 0.053 Uiso 0.678(3) 1 calc R U P A 1
H58 H 0.2749 0.2499 0.4467 0.053 Uiso 0.322(3) 1 calc R U P A 2
C17 C 0.2666(3) 0.1574(2) 0.45282(10) 0.0328(7) Uani 0.678(3) 1 d . . P A 1
H65 H 0.3060 0.1647 0.4227 0.049 Uiso 0.678(3) 1 calc R U P A 1
H66 H 0.1637 0.1474 0.4473 0.049 Uiso 0.678(3) 1 calc R U P A 1
H67 H 0.3121 0.1073 0.4695 0.049 Uiso 0.678(3) 1 calc R U P A 1
C18 C 0.1976(3) 0.2335(2) 0.52426(10) 0.0349(7) Uani 0.678(3) 1 d . . P A 1
H68 H 0.0975 0.2240 0.5126 0.052 Uiso 0.678(3) 1 calc R U P A 1
H69 H 0.2071 0.2893 0.5409 0.052 Uiso 0.678(3) 1 calc R U P A 1
H70 H 0.2301 0.1861 0.5457 0.052 Uiso 0.678(3) 1 calc R U P A 1
C19 C 0.3645(3) 0.54826(14) 0.30936(8) 0.0519(6) Uani 1 1 d . . . . .
H5 H 0.4385 0.5931 0.3091 0.078 Uiso 1 1 calc R U . . .
H6 H 0.3562 0.5300 0.3417 0.078 Uiso 1 1 calc R U . . .
H7 H 0.2732 0.5721 0.2957 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3500(4) 0.47410(17) 0.21169(8) 0.0662(9) Uani 1 1 d . . . . .
H8 H 0.2456 0.4751 0.2078 0.099 Uiso 1 1 calc R U . . .
H9 H 0.3845 0.4280 0.1920 0.099 Uiso 1 1 calc R U . . .
H10 H 0.3868 0.5306 0.2024 0.099 Uiso 1 1 calc R U . . .
C21 C 0.6134(3) 0.4478(2) 0.27724(13) 0.0747(9) Uani 1 1 d . . . . .
H11 H 0.6490 0.5016 0.2641 0.112 Uiso 1 1 calc R U . . .
H12 H 0.6421 0.3976 0.2592 0.112 Uiso 1 1 calc R U . . .
H13 H 0.6535 0.4419 0.3099 0.112 Uiso 1 1 calc R U . . .
C22 C 0.0901(3) 0.2364(2) 0.32129(19) 0.1131(18) Uani 1 1 d . . . . .
H14 H 0.1445 0.2249 0.3516 0.170 Uiso 1 1 calc R U . . .
H15 H 0.1085 0.1900 0.2992 0.170 Uiso 1 1 calc R U . . .
H16 H -0.0118 0.2381 0.3252 0.170 Uiso 1 1 calc R U . . .
C23 C 0.0749(3) 0.4284(2) 0.33456(14) 0.0851(11) Uani 1 1 d . . . . .
H17 H -0.0215 0.4130 0.3416 0.128 Uiso 1 1 calc R U . . .
H18 H 0.0721 0.4837 0.3174 0.128 Uiso 1 1 calc R U . . .
H19 H 0.1370 0.4346 0.3639 0.128 Uiso 1 1 calc R U . . .
C24 C 0.0446(3) 0.3552(4) 0.23965(12) 0.1105(17) Uani 1 1 d . . . . .
H20 H 0.0768 0.3114 0.2182 0.166 Uiso 1 1 calc R U . . .
H21 H 0.0617 0.4138 0.2277 0.166 Uiso 1 1 calc R U . . .
H22 H -0.0575 0.3476 0.2421 0.166 Uiso 1 1 calc R U . . .
C25 C 0.59360(18) 0.14493(11) 0.35471(6) 0.0219(3) Uani 1 1 d . . . . .
C26 C 0.7215(3) 0.1309(2) 0.32882(10) 0.0266(6) Uani 0.678(3) 1 d . . P A 1
H23 H 0.7707 0.1874 0.3258 0.032 Uiso 0.678(3) 1 calc R U P A 1
H24 H 0.6901 0.1097 0.2969 0.032 Uiso 0.678(3) 1 calc R U P A 1
C27 C 0.5184(3) 0.05247(17) 0.35912(10) 0.0265(6) Uani 0.678(3) 1 d . . P A 1
H25 H 0.4350 0.0590 0.3772 0.032 Uiso 0.678(3) 1 calc R U P A 1
H26 H 0.4840 0.0306 0.3275 0.032 Uiso 0.678(3) 1 calc R U P A 1
C28 C 0.6415(3) 0.17210(17) 0.40531(9) 0.0258(6) Uani 0.678(3) 1 d . . P A 1
H27 H 0.5569 0.1770 0.4229 0.031 Uiso 0.678(3) 1 calc R U P A 1
H28 H 0.6873 0.2302 0.4052 0.031 Uiso 0.678(3) 1 calc R U P A 1
C29 C 0.8270(4) 0.0649(2) 0.35336(14) 0.0306(6) Uani 0.678(3) 1 d . . P A 1
H29 H 0.9116 0.0589 0.3353 0.037 Uiso 0.678(3) 1 calc R U P A 1
C30 C 0.7527(4) -0.0225(3) 0.35552(14) 0.0318(8) Uani 0.678(3) 1 d . . P A 1
H30 H 0.8201 -0.0662 0.3704 0.038 Uiso 0.678(3) 1 calc R U P A 1
H31 H 0.7208 -0.0427 0.3234 0.038 Uiso 0.678(3) 1 calc R U P A 1
C31 C 0.6238(6) -0.0140(3) 0.3839(2) 0.0290(12) Uani 0.678(3) 1 d . . P A 1
H32 H 0.5760 -0.0720 0.3857 0.035 Uiso 0.678(3) 1 calc R U P A 1
C32 C 0.6722(4) 0.0188(2) 0.43321(12) 0.0399(8) Uani 0.678(3) 1 d . . P A 1
H33 H 0.5888 0.0253 0.4513 0.048 Uiso 0.678(3) 1 calc R U P A 1
H34 H 0.7384 -0.0238 0.4496 0.048 Uiso 0.678(3) 1 calc R U P A 1
C33 C 0.7465(5) 0.1064(3) 0.43006(14) 0.0317(8) Uani 0.678(3) 1 d . . P A 1
H35 H 0.7784 0.1278 0.4623 0.038 Uiso 0.678(3) 1 calc R U P A 1
C34 C 0.8747(4) 0.0967(3) 0.40263(15) 0.0362(7) Uani 0.678(3) 1 d . . P A 1
H36 H 0.9426 0.0545 0.4186 0.043 Uiso 0.678(3) 1 calc R U P A 1
H37 H 0.9237 0.1536 0.4011 0.043 Uiso 0.678(3) 1 calc R U P A 1
O1 O 0.69453(16) 0.64590(10) 0.37584(5) 0.0412(4) Uani 1 1 d . . . . .
C35 C 0.6938(4) 0.72488(17) 0.34960(11) 0.0620(8) Uani 1 1 d . . . . .
H77 H 0.7546 0.7697 0.3665 0.09(2) Uiso 0.593(16) 1 calc R . P B 3
H78 H 0.5958 0.7481 0.3433 0.043(12) Uiso 0.593(16) 1 calc R . P B 3
H79 H 0.6062 0.7264 0.3275 0.14(5) Uiso 0.407(16) 1 calc R . P B 4
H80 H 0.6894 0.7747 0.3714 0.17(5) Uiso 0.407(16) 1 calc R . P B 4
C36 C 0.7536(7) 0.6984(4) 0.30415(16) 0.0442(16) Uani 0.593(16) 1 d . . P B 3
H81 H 0.6790 0.6721 0.2817 0.053 Uiso 0.593(16) 1 calc R U P B 3
H82 H 0.7961 0.7490 0.2892 0.053 Uiso 0.593(16) 1 calc R U P B 3
C37 C 0.8643(3) 0.63300(19) 0.32079(9) 0.0542(6) Uani 1 1 d . . . . .
H83 H 0.9599 0.6603 0.3249 0.065 Uiso 0.593(16) 1 calc R U P B 3
H84 H 0.8660 0.5843 0.2982 0.065 Uiso 0.593(16) 1 calc R U P B 3
H85 H 0.8139 0.6018 0.2938 0.065 Uiso 0.407(16) 1 calc R U P B 4
H86 H 0.9685 0.6298 0.3192 0.065 Uiso 0.407(16) 1 calc R U P B 4
C38 C 0.8208(3) 0.60035(17) 0.36773(9) 0.0496(6) Uani 1 1 d . . . . .
H87 H 0.8030 0.5367 0.3664 0.060 Uiso 1 1 calc R U . . .
H88 H 0.8972 0.6123 0.3932 0.060 Uiso 1 1 calc R U . . .
C39 C 0.7246(5) 0.1936(3) 0.38267(17) 0.0189(10) Uani 0.322(3) 1 d . . P A 2
H38 H 0.7850 0.2215 0.3606 0.023 Uiso 0.322(3) 1 calc R U P A 2
H39 H 0.6903 0.2393 0.4031 0.023 Uiso 0.322(3) 1 calc R U P A 2
C40 C 0.5062(5) 0.1013(3) 0.38385(17) 0.0185(10) Uani 0.322(3) 1 d . . P A 2
H40 H 0.4255 0.0735 0.3647 0.022 Uiso 0.322(3) 1 calc R U P A 2
H41 H 0.4670 0.1435 0.4053 0.022 Uiso 0.322(3) 1 calc R U P A 2
C41 C 0.6646(7) 0.0853(4) 0.31954(18) 0.0250(12) Uani 0.322(3) 1 d . . P A 2
H42 H 0.5906 0.0563 0.2980 0.030 Uiso 0.322(3) 1 calc R U P A 2
H43 H 0.7260 0.1204 0.3007 0.030 Uiso 0.322(3) 1 calc R U P A 2
C42 C 0.8102(8) 0.1243(4) 0.4122(2) 0.0222(11) Uani 0.322(3) 1 d . . P A 2
H44 H 0.8887 0.1535 0.4324 0.027 Uiso 0.322(3) 1 calc R U P A 2
C43 C 0.7152(8) 0.0768(5) 0.4427(3) 0.0194(13) Uani 0.322(3) 1 d . . P A 2
H45 H 0.6746 0.1187 0.4639 0.023 Uiso 0.322(3) 1 calc R U P A 2
H46 H 0.7718 0.0333 0.4621 0.023 Uiso 0.322(3) 1 calc R U P A 2
C44 C 0.5947(6) 0.0308(3) 0.4126(2) 0.0201(11) Uani 0.322(3) 1 d . . P A 2
H47 H 0.5328 -0.0015 0.4331 0.024 Uiso 0.322(3) 1 calc R U P A 2
C45 C 0.6578(13) -0.0334(7) 0.3784(5) 0.026(2) Uani 0.322(3) 1 d . . P A 2
H48 H 0.7135 -0.0793 0.3962 0.031 Uiso 0.322(3) 1 calc R U P A 2
H49 H 0.5798 -0.0618 0.3582 0.031 Uiso 0.322(3) 1 calc R U P A 2
C46 C 0.7536(8) 0.0172(5) 0.3483(2) 0.0276(17) Uani 0.322(3) 1 d . . P A 2
H50 H 0.7955 -0.0242 0.3265 0.033 Uiso 0.322(3) 1 calc R U P A 2
C47 C 0.8740(7) 0.0602(4) 0.3797(3) 0.0256(12) Uani 0.322(3) 1 d . . P A 2
H51 H 0.9298 0.0152 0.3983 0.031 Uiso 0.322(3) 1 calc R U P A 2
H52 H 0.9388 0.0913 0.3603 0.031 Uiso 0.322(3) 1 calc R U P A 2
C48 C 0.2868(6) 0.1247(4) 0.4838(2) 0.0257(12) Uani 0.322(3) 1 d . . P A 2
H71 H 0.2813 0.1070 0.5164 0.039 Uiso 0.322(3) 1 calc R U P A 2
H72 H 0.3728 0.1000 0.4725 0.039 Uiso 0.322(3) 1 calc R U P A 2
H73 H 0.2025 0.1035 0.4643 0.039 Uiso 0.322(3) 1 calc R U P A 2
C49 C 0.2105(6) 0.2774(4) 0.4999(2) 0.0331(14) Uani 0.322(3) 1 d . U P A 2
H74 H 0.2280 0.2688 0.5338 0.050 Uiso 0.322(3) 1 calc R U P A 2
H75 H 0.1132 0.2589 0.4891 0.050 Uiso 0.322(3) 1 calc R U P A 2
H76 H 0.2221 0.3393 0.4925 0.050 Uiso 0.322(3) 1 calc R U P A 2
C50 C 0.8070(12) 0.7359(9) 0.3252(7) 0.090(6) Uani 0.407(16) 1 d . . P B 4
H89 H 0.8804 0.7732 0.3424 0.108 Uiso 0.407(16) 1 calc R U P B 4
H90 H 0.7788 0.7616 0.2940 0.108 Uiso 0.407(16) 1 calc R U P B 4
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Si1 C1 94.65(7) . .
N1 Si1 Si2 142.96(6) . .
C1 Si1 Si2 121.25(6) . .
C4 Si2 Si1 107.69(6) . .
C4 Si2 K1 111.70(6) . .
Si1 Si2 K1 123.25(2) . .
C19 Si3 C20 107.81(12) . .
C19 Si3 C1 113.80(9) . .
C20 Si3 C1 111.51(10) . .
C19 Si3 C21 107.74(15) . .
C20 Si3 C21 105.69(16) . .
C1 Si3 C21 109.91(12) . .
C22 Si4 C23 107.7(2) . .
C22 Si4 C24 106.6(2) . .
C23 Si4 C24 104.5(2) . .
C22 Si4 C1 111.58(12) . .
C23 Si4 C1 114.96(12) . .
C24 Si4 C1 110.96(12) . .
C3 N1 C25 117.44(14) . .
C3 N1 Si1 112.36(12) . .
C25 N1 Si1 129.38(11) . .
O1 K1 C8 89.55(5) . 3_666
O1 K1 C7 104.76(5) . 3_666
C8 K1 C7 25.52(5) 3_666 3_666
O1 K1 C9 96.40(5) . 3_666
C8 K1 C9 25.63(5) 3_666 3_666
C7 K1 C9 45.39(5) 3_666 3_666
O1 K1 C6 130.03(5) . 3_666
C8 K1 C6 44.15(5) 3_666 3_666
C7 K1 C6 25.30(5) 3_666 3_666
C9 K1 C6 51.80(5) 3_666 3_666
O1 K1 C5 139.74(5) . 3_666
C8 K1 C5 51.55(5) 3_666 3_666
C7 K1 C5 44.78(5) 3_666 3_666
C9 K1 C5 44.33(5) 3_666 3_666
C6 K1 C5 25.08(5) 3_666 3_666
O1 K1 C4 120.09(5) . 3_666
C8 K1 C4 44.97(4) 3_666 3_666
C7 K1 C4 52.94(5) 3_666 3_666
C9 K1 C4 25.48(4) 3_666 3_666
C6 K1 C4 44.62(5) 3_666 3_666
C5 K1 C4 25.21(5) 3_666 3_666
O1 K1 Si2 111.38(4) . .
C8 K1 Si2 158.84(4) 3_666 .
C7 K1 Si2 139.97(4) 3_666 .
C9 K1 Si2 140.99(4) 3_666 .
C6 K1 Si2 116.77(4) 3_666 .
C5 K1 Si2 107.32(3) 3_666 .
C4 K1 Si2 116.95(3) 3_666 .
O1 K1 C11 82.51(6) . .
C8 K1 C11 109.72(5) 3_666 .
C7 K1 C11 131.16(5) 3_666 .
C9 K1 C11 86.12(5) 3_666 .
C6 K1 C11 124.36(5) 3_666 .
C5 K1 C11 99.73(6) 3_666 .
C4 K1 C11 81.21(5) 3_666 .
Si2 K1 C11 71.63(4) . .
O1 K1 H95 96.9(7) . .
C8 K1 H95 103.7(7) 3_666 .
C7 K1 H95 120.9(7) 3_666 .
C9 K1 H95 78.4(7) 3_666 .
C6 K1 H95 109.8(7) 3_666 .
C5 K1 H95 84.8(7) 3_666 .
C4 K1 H95 68.5(7) 3_666 .
Si2 K1 H95 71.8(7) . .
C11 K1 H95 15.6(7) . .
C2 C1 Si3 107.51(11) . .
C2 C1 Si4 109.41(12) . .
Si3 C1 Si4 115.66(9) . .
C2 C1 Si1 102.13(11) . .
Si3 C1 Si1 110.60(9) . .
Si4 C1 Si1 110.62(8) . .
C3 C2 C1 111.22(14) . .
C3 C2 H1 109.4 . .
C1 C2 H1 109.4 . .
C3 C2 H2 109.4 . .
C1 C2 H2 109.4 . .
H1 C2 H2 108.0 . .
N1 C3 C2 107.36(15) . .
N1 C3 H3 110.2 . .
C2 C3 H3 110.2 . .
N1 C3 H4 110.2 . .
C2 C3 H4 110.2 . .
H3 C3 H4 108.5 . .
C5 C4 C9 116.94(16) . .
C5 C4 Si2 121.87(13) . .
C9 C4 Si2 120.97(15) . .
C5 C4 K1 76.67(9) . 3_666
C9 C4 K1 73.85(10) . 3_666
Si2 C4 K1 114.59(8) . 3_666
C6 C5 C4 120.83(17) . .
C6 C5 C10 117.83(18) . .
C4 C5 C10 121.33(17) . .
C6 C5 K1 75.46(10) . 3_666
C4 C5 K1 78.11(10) . 3_666
C10 C5 K1 116.48(11) . 3_666
C7 C6 C5 122.05(18) . .
C7 C6 K1 76.19(11) . 3_666
C5 C6 K1 79.45(11) . 3_666
C7 C6 H53 119.0 . .
C5 C6 H53 119.0 . .
K1 C6 H53 115.8 3_666 .
C8 C7 C6 117.31(17) . .
C8 C7 C13 120.51(17) . .
C6 C7 C13 122.16(18) . .
C8 C7 K1 75.88(11) . 3_666
C6 C7 K1 78.50(11) . 3_666
C13 C7 K1 116.44(11) . 3_666
C7 C8 C9 122.47(17) . .
C7 C8 K1 78.60(10) . 3_666
C9 C8 K1 78.94(11) . 3_666
C7 C8 H54 118.8 . .
C9 C8 H54 118.8 . .
K1 C8 H54 113.9 3_666 .
C8 C9 C4 120.38(18) . .
C8 C9 C16 118.23(16) . .
C4 C9 C16 121.38(17) . .
C8 C9 K1 75.42(10) . 3_666
C4 C9 K1 80.67(10) . 3_666
C16 C9 K1 115.20(14) . 3_666
C11 C10 C12 110.2(2) . .
C11 C10 C5 110.75(16) . .
C12 C10 C5 114.12(19) . .
C11 C10 H55 107.1 . .
C12 C10 H55 107.1 . .
C5 C10 H55 107.1 . .
C10 C11 K1 97.28(17) . .
C10 C11 H96 112.1(15) . .
K1 C11 H96 76.3(15) . .
C10 C11 H95 112.5(19) . .
K1 C11 H95 47.5(19) . .
H96 C11 H95 110(2) . .
C10 C11 H94 104.1(13) . .
K1 C11 H94 156.0(13) . .
H96 C11 H94 105(2) . .
H95 C11 H94 113(2) . .
C10 C12 H91 109.5 . .
C10 C12 H92 109.5 . .
H91 C12 H92 109.5 . .
C10 C12 H93 109.5 . .
H91 C12 H93 109.5 . .
H92 C12 H93 109.5 . .
C15 C13 C14 113.2(3) . .
C15 C13 C7 113.15(19) . .
C14 C13 C7 111.40(17) . .
C15 C13 H56 106.2 . .
C14 C13 H56 106.2 . .
C7 C13 H56 106.2 . .
C13 C14 H59 109.5 . .
C13 C14 H60 109.5 . .
H59 C14 H60 109.5 . .
C13 C14 H61 109.5 . .
H59 C14 H61 109.5 . .
H60 C14 H61 109.5 . .
C13 C15 H62 109.5 . .
C13 C15 H63 109.5 . .
H62 C15 H63 109.5 . .
C13 C15 H64 109.5 . .
H62 C15 H64 109.5 . .
H63 C15 H64 109.5 . .
C49 C16 C9 115.3(4) . .
C17 C16 C9 115.4(2) . .
C17 C16 C18 109.7(2) . .
C9 C16 C18 113.92(18) . .
C49 C16 C48 119.3(4) . .
C9 C16 C48 103.8(2) . .
C17 C16 H57 105.6 . .
C9 C16 H57 105.6 . .
C18 C16 H57 105.6 . .
C49 C16 H58 105.8 . .
C9 C16 H58 105.8 . .
C48 C16 H58 105.8 . .
C16 C17 H65 109.5 . .
C16 C17 H66 109.5 . .
H65 C17 H66 109.5 . .
C16 C17 H67 109.5 . .
H65 C17 H67 109.5 . .
H66 C17 H67 109.5 . .
C16 C18 H68 109.5 . .
C16 C18 H69 109.5 . .
H68 C18 H69 109.5 . .
C16 C18 H70 109.5 . .
H68 C18 H70 109.5 . .
H69 C18 H70 109.5 . .
Si3 C19 H5 109.5 . .
Si3 C19 H6 109.5 . .
H5 C19 H6 109.5 . .
Si3 C19 H7 109.5 . .
H5 C19 H7 109.5 . .
H6 C19 H7 109.5 . .
Si3 C20 H8 109.5 . .
Si3 C20 H9 109.5 . .
H8 C20 H9 109.5 . .
Si3 C20 H10 109.5 . .
H8 C20 H10 109.5 . .
H9 C20 H10 109.5 . .
Si3 C21 H11 109.5 . .
Si3 C21 H12 109.5 . .
H11 C21 H12 109.5 . .
Si3 C21 H13 109.5 . .
H11 C21 H13 109.5 . .
H12 C21 H13 109.5 . .
Si4 C22 H14 109.5 . .
Si4 C22 H15 109.5 . .
H14 C22 H15 109.5 . .
Si4 C22 H16 109.5 . .
H14 C22 H16 109.5 . .
H15 C22 H16 109.5 . .
Si4 C23 H17 109.5 . .
Si4 C23 H18 109.5 . .
H17 C23 H18 109.5 . .
Si4 C23 H19 109.5 . .
H17 C23 H19 109.5 . .
H18 C23 H19 109.5 . .
Si4 C24 H20 109.5 . .
Si4 C24 H21 109.5 . .
H20 C24 H21 109.5 . .
Si4 C24 H22 109.5 . .
H20 C24 H22 109.5 . .
H21 C24 H22 109.5 . .
C40 C25 N1 104.3(2) . .
N1 C25 C26 110.25(17) . .
N1 C25 C28 110.59(15) . .
C26 C25 C28 109.54(18) . .
C40 C25 C41 115.0(3) . .
N1 C25 C41 112.7(2) . .
C40 C25 C39 113.4(3) . .
N1 C25 C39 107.7(2) . .
C41 C25 C39 103.8(3) . .
N1 C25 C27 113.93(16) . .
C26 C25 C27 107.45(18) . .
C28 C25 C27 104.87(18) . .
C25 C26 C29 112.6(2) . .
C25 C26 H23 109.1 . .
C29 C26 H23 109.1 . .
C25 C26 H24 109.1 . .
C29 C26 H24 109.1 . .
H23 C26 H24 107.8 . .
C31 C27 C25 110.6(3) . .
C31 C27 H25 109.5 . .
C25 C27 H25 109.5 . .
C31 C27 H26 109.5 . .
C25 C27 H26 109.5 . .
H25 C27 H26 108.1 . .
C25 C28 C33 112.0(2) . .
C25 C28 H27 109.2 . .
C33 C28 H27 109.2 . .
C25 C28 H28 109.2 . .
C33 C28 H28 109.2 . .
H27 C28 H28 107.9 . .
C30 C29 C34 109.8(3) . .
C30 C29 C26 108.6(3) . .
C34 C29 C26 109.4(3) . .
C30 C29 H29 109.7 . .
C34 C29 H29 109.7 . .
C26 C29 H29 109.7 . .
C29 C30 C31 109.9(3) . .
C29 C30 H30 109.7 . .
C31 C30 H30 109.7 . .
C29 C30 H31 109.7 . .
C31 C30 H31 109.7 . .
H30 C30 H31 108.2 . .
C32 C31 C30 109.9(5) . .
C32 C31 C27 109.1(3) . .
C30 C31 C27 108.6(4) . .
C32 C31 H32 109.7 . .
C30 C31 H32 109.7 . .
C27 C31 H32 109.7 . .
C33 C32 C31 109.4(3) . .
C33 C32 H33 109.8 . .
C31 C32 H33 109.8 . .
C33 C32 H34 109.8 . .
C31 C32 H34 109.8 . .
H33 C32 H34 108.2 . .
C34 C33 C32 110.0(3) . .
C34 C33 C28 109.6(4) . .
C32 C33 C28 109.0(3) . .
C34 C33 H35 109.4 . .
C32 C33 H35 109.4 . .
C28 C33 H35 109.4 . .
C33 C34 C29 109.8(3) . .
C33 C34 H36 109.7 . .
C29 C34 H36 109.7 . .
C33 C34 H37 109.7 . .
C29 C34 H37 109.7 . .
H36 C34 H37 108.2 . .
C38 O1 C35 106.86(18) . .
C38 O1 K1 128.09(13) . .
C35 O1 K1 125.04(15) . .
C50 C35 O1 114.8(4) . .
O1 C35 C36 104.1(3) . .
O1 C35 H77 110.9 . .
C36 C35 H77 110.9 . .
O1 C35 H78 110.9 . .
C36 C35 H78 110.9 . .
H77 C35 H78 109.0 . .
C50 C35 H79 108.6 . .
O1 C35 H79 108.6 . .
C50 C35 H80 108.6 . .
O1 C35 H80 108.6 . .
H79 C35 H80 107.5 . .
C37 C36 C35 102.2(3) . .
C37 C36 H81 111.3 . .
C35 C36 H81 111.3 . .
C37 C36 H82 111.3 . .
C35 C36 H82 111.3 . .
H81 C36 H82 109.2 . .
C36 C37 C38 105.1(2) . .
C38 C37 C50 97.1(5) . .
C36 C37 H83 110.7 . .
C38 C37 H83 110.7 . .
C36 C37 H84 110.7 . .
C38 C37 H84 110.7 . .
H83 C37 H84 108.8 . .
C38 C37 H85 112.3 . .
C50 C37 H85 112.3 . .
C38 C37 H86 112.3 . .
C50 C37 H86 112.3 . .
H85 C37 H86 109.9 . .
O1 C38 C37 106.71(19) . .
O1 C38 H87 110.4 . .
C37 C38 H87 110.4 . .
O1 C38 H88 110.4 . .
C37 C38 H88 110.4 . .
H87 C38 H88 108.6 . .
C42 C39 C25 107.0(4) . .
C42 C39 H38 110.3 . .
C25 C39 H38 110.3 . .
C42 C39 H39 110.3 . .
C25 C39 H39 110.3 . .
H38 C39 H39 108.6 . .
C25 C40 C44 109.4(4) . .
C25 C40 H40 109.8 . .
C44 C40 H40 109.8 . .
C25 C40 H41 109.8 . .
C44 C40 H41 109.8 . .
H40 C40 H41 108.2 . .
C46 C41 C25 107.3(4) . .
C46 C41 H42 110.2 . .
C25 C41 H42 110.2 . .
C46 C41 H43 110.2 . .
C25 C41 H43 110.2 . .
H42 C41 H43 108.5 . .
C43 C42 C47 109.9(5) . .
C43 C42 C39 110.2(6) . .
C47 C42 C39 109.1(5) . .
C43 C42 H44 109.2 . .
C47 C42 H44 109.2 . .
C39 C42 H44 109.2 . .
C42 C43 C44 110.4(6) . .
C42 C43 H45 109.6 . .
C44 C43 H45 109.6 . .
C42 C43 H46 109.6 . .
C44 C43 H46 109.6 . .
H45 C43 H46 108.1 . .
C43 C44 C40 108.0(4) . .
C43 C44 C45 109.8(7) . .
C40 C44 C45 108.9(6) . .
C43 C44 H47 110.0 . .
C40 C44 H47 110.0 . .
C45 C44 H47 110.0 . .
C46 C45 C44 108.9(8) . .
C46 C45 H48 109.9 . .
C44 C45 H48 109.9 . .
C46 C45 H49 109.9 . .
C44 C45 H49 109.9 . .
H48 C45 H49 108.3 . .
C45 C46 C47 109.5(7) . .
C45 C46 C41 109.2(7) . .
C47 C46 C41 111.1(7) . .
C45 C46 H50 109.0 . .
C47 C46 H50 109.0 . .
C41 C46 H50 109.0 . .
C42 C47 C46 108.9(5) . .
C42 C47 H51 109.9 . .
C46 C47 H51 109.9 . .
C42 C47 H52 109.9 . .
C46 C47 H52 109.9 . .
H51 C47 H52 108.3 . .
C16 C48 H71 109.5 . .
C16 C48 H72 109.5 . .
H71 C48 H72 109.5 . .
C16 C48 H73 109.5 . .
H71 C48 H73 109.5 . .
H72 C48 H73 109.5 . .
C16 C49 H74 109.5 . .
C16 C49 H75 109.5 . .
H74 C49 H75 109.5 . .
C16 C49 H76 109.5 . .
H74 C49 H76 109.5 . .
H75 C49 H76 109.5 . .
C35 C50 C37 101.6(6) . .
C35 C50 H89 111.5 . .
C37 C50 H89 111.5 . .
C35 C50 H90 111.5 . .
C37 C50 H90 111.5 . .
H89 C50 H90 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 N1 1.7420(15) .
Si1 C1 1.9132(16) .
Si1 Si2 2.1894(6) .
Si2 C4 1.9483(19) .
Si2 K1 3.3289(6) .
Si3 C19 1.865(2) .
Si3 C20 1.866(2) .
Si3 C1 1.8752(18) .
Si3 C21 1.884(3) .
Si4 C22 1.834(3) .
Si4 C23 1.846(3) .
Si4 C24 1.864(3) .
Si4 C1 1.8813(18) .
N1 C3 1.464(2) .
N1 C25 1.467(2) .
K1 O1 2.6555(14) .
K1 C8 3.1288(18) 3_666
K1 C7 3.1626(18) 3_666
K1 C9 3.1730(19) 3_666
K1 C6 3.1914(19) 3_666
K1 C5 3.2412(18) 3_666
K1 C4 3.2595(17) 3_666
K1 C11 3.486(4) .
K1 H95 2.88(3) .
C1 C2 1.568(2) .
C2 C3 1.517(3) .
C2 H1 0.9900 .
C2 H2 0.9900 .
C3 H3 0.9900 .
C3 H4 0.9900 .
C4 C5 1.419(3) .
C4 C9 1.421(2) .
C4 K1 3.2593(17) 3_666
C5 C6 1.398(3) .
C5 C10 1.522(3) .
C5 K1 3.2411(18) 3_666
C6 C7 1.392(3) .
C6 K1 3.1913(19) 3_666
C6 H53 0.9500 .
C7 C8 1.390(3) .
C7 C13 1.523(3) .
C7 K1 3.1626(18) 3_666
C8 C9 1.399(3) .
C8 K1 3.1287(18) 3_666
C8 H54 0.9500 .
C9 C16 1.531(3) .
C9 K1 3.1728(18) 3_666
C10 C11 1.513(3) .
C10 C12 1.517(3) .
C10 H55 1.0000 .
C11 H96 1.04(3) .
C11 H95 1.05(4) .
C11 H94 0.96(2) .
C12 H91 0.9800 .
C12 H92 0.9800 .
C12 H93 0.9800 .
C13 C15 1.485(4) .
C13 C14 1.489(3) .
C13 H56 1.0000 .
C14 H59 0.9800 .
C14 H60 0.9800 .
C14 H61 0.9800 .
C15 H62 0.9800 .
C15 H63 0.9800 .
C15 H64 0.9800 .
C16 C49 1.192(6) .
C16 C17 1.443(4) .
C16 C18 1.615(3) .
C16 C48 1.696(6) .
C16 H57 1.0000 .
C16 H58 1.0000 .
C17 H65 0.9800 .
C17 H66 0.9800 .
C17 H67 0.9800 .
C18 H68 0.9800 .
C18 H69 0.9800 .
C18 H70 0.9800 .
C19 H5 0.9800 .
C19 H6 0.9800 .
C19 H7 0.9800 .
C20 H8 0.9800 .
C20 H9 0.9800 .
C20 H10 0.9800 .
C21 H11 0.9800 .
C21 H12 0.9800 .
C21 H13 0.9800 .
C22 H14 0.9800 .
C22 H15 0.9800 .
C22 H16 0.9800 .
C23 H17 0.9800 .
C23 H18 0.9800 .
C23 H19 0.9800 .
C24 H20 0.9800 .
C24 H21 0.9800 .
C24 H22 0.9800 .
C25 C40 1.402(5) .
C25 C26 1.495(3) .
C25 C28 1.534(3) .
C25 C41 1.562(5) .
C25 C39 1.590(5) .
C25 C27 1.595(3) .
C26 C29 1.539(4) .
C26 H23 0.9900 .
C26 H24 0.9900 .
C27 C31 1.545(6) .
C27 H25 0.9900 .
C27 H26 0.9900 .
C28 C33 1.536(4) .
C28 H27 0.9900 .
C28 H28 0.9900 .
C29 C30 1.515(5) .
C29 C34 1.520(5) .
C29 H29 1.0000 .
C30 C31 1.536(6) .
C30 H30 0.9900 .
C30 H31 0.9900 .
C31 C32 1.528(8) .
C31 H32 1.0000 .
C32 C33 1.520(6) .
C32 H33 0.9900 .
C32 H34 0.9900 .
C33 C34 1.515(6) .
C33 H35 1.0000 .
C34 H36 0.9900 .
C34 H37 0.9900 .
O1 C38 1.420(3) .
O1 C35 1.425(3) .
C35 C50 1.345(8) .
C35 C36 1.528(5) .
C35 H77 0.9900 .
C35 H78 0.9900 .
C35 H79 0.9900 .
C35 H80 0.9900 .
C36 C37 1.491(5) .
C36 H81 0.9900 .
C36 H82 0.9900 .
C37 C38 1.532(3) .
C37 C50 1.676(13) .
C37 H83 0.9900 .
C37 H84 0.9900 .
C37 H85 0.9900 .
C37 H86 0.9900 .
C38 H87 0.9900 .
C38 H88 0.9900 .
C39 C42 1.536(8) .
C39 H38 0.9900 .
C39 H39 0.9900 .
C40 C44 1.551(7) .
C40 H40 0.9900 .
C40 H41 0.9900 .
C41 C46 1.528(9) .
C41 H42 0.9900 .
C41 H43 0.9900 .
C42 C43 1.502(9) .
C42 C47 1.520(9) .
C42 H44 1.0000 .
C43 C44 1.527(9) .
C43 H45 0.9900 .
C43 H46 0.9900 .
C44 C45 1.552(10) .
C44 H47 1.0000 .
C45 C46 1.524(16) .
C45 H48 0.9900 .
C45 H49 0.9900 .
C46 C47 1.526(11) .
C46 H50 1.0000 .
C47 H51 0.9900 .
C47 H52 0.9900 .
C48 H71 0.9800 .
C48 H72 0.9800 .
C48 H73 0.9800 .
C49 H74 0.9800 .
C49 H75 0.9800 .
C49 H76 0.9800 .
C50 H89 0.9900 .
C50 H90 0.9900 .
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_4
C1 Si1 N1 C3 -13.93(16) . .
Si2 Si1 N1 C3 152.44(11) . .
C1 Si1 N1 C25 176.81(18) . .
Si2 Si1 N1 C25 -16.8(3) . .
C19 Si3 C1 C2 176.98(13) . .
C20 Si3 C1 C2 54.77(17) . .
C21 Si3 C1 C2 -62.09(17) . .
C19 Si3 C1 Si4 54.43(14) . .
C20 Si3 C1 Si4 -67.78(15) . .
C21 Si3 C1 Si4 175.36(14) . .
C19 Si3 C1 Si1 -72.29(13) . .
C20 Si3 C1 Si1 165.50(13) . .
C21 Si3 C1 Si1 48.63(15) . .
C22 Si4 C1 C2 61.1(2) . .
C23 Si4 C1 C2 -175.92(17) . .
C24 Si4 C1 C2 -57.6(2) . .
C22 Si4 C1 Si3 -177.4(2) . .
C23 Si4 C1 Si3 -54.38(18) . .
C24 Si4 C1 Si3 63.9(2) . .
C22 Si4 C1 Si1 -50.7(2) . .
C23 Si4 C1 Si1 72.34(17) . .
C24 Si4 C1 Si1 -169.3(2) . .
Si3 C1 C2 C3 143.18(14) . .
Si4 C1 C2 C3 -90.49(16) . .
Si1 C1 C2 C3 26.74(17) . .
C25 N1 C3 C2 -157.58(16) . .
Si1 N1 C3 C2 31.8(2) . .
C1 C2 C3 N1 -38.2(2) . .
C9 C4 C5 C6 1.1(3) . .
Si2 C4 C5 C6 175.76(13) . .
K1 C4 C5 C6 64.89(15) 3_666 .
C9 C4 C5 C10 -177.74(17) . .
Si2 C4 C5 C10 -3.0(2) . .
K1 C4 C5 C10 -113.91(16) 3_666 .
C9 C4 C5 K1 -63.84(15) . 3_666
Si2 C4 C5 K1 110.87(12) . 3_666
C4 C5 C6 C7 0.0(3) . .
C10 C5 C6 C7 178.81(17) . .
K1 C5 C6 C7 66.24(16) 3_666 .
C4 C5 C6 K1 -66.26(16) . 3_666
C10 C5 C6 K1 112.58(15) . 3_666
C5 C6 C7 C8 -0.6(3) . .
K1 C6 C7 C8 67.34(15) 3_666 .
C5 C6 C7 C13 177.97(17) . .
K1 C6 C7 C13 -114.13(16) 3_666 .
C5 C6 C7 K1 -67.90(16) . 3_666
C6 C7 C8 C9 0.1(3) . .
C13 C7 C8 C9 -178.48(17) . .
K1 C7 C8 C9 68.89(17) 3_666 .
C6 C7 C8 K1 -68.82(15) . 3_666
C13 C7 C8 K1 112.63(16) . 3_666
C7 C8 C9 C4 1.0(3) . .
K1 C8 C9 C4 69.71(17) 3_666 .
C7 C8 C9 C16 -179.80(19) . .
K1 C8 C9 C16 -111.09(18) 3_666 .
C7 C8 C9 K1 -68.72(16) . 3_666
C5 C4 C9 C8 -1.5(3) . .
Si2 C4 C9 C8 -176.28(14) . .
K1 C4 C9 C8 -66.92(16) 3_666 .
C5 C4 C9 C16 179.31(18) . .
Si2 C4 C9 C16 4.5(3) . .
K1 C4 C9 C16 113.91(19) 3_666 .
C5 C4 C9 K1 65.40(15) . 3_666
Si2 C4 C9 K1 -109.36(12) . 3_666
C6 C5 C10 C11 -76.6(3) . .
C4 C5 C10 C11 102.2(2) . .
K1 C5 C10 C11 10.3(2) 3_666 .
C6 C5 C10 C12 48.5(2) . .
C4 C5 C10 C12 -132.7(2) . .
K1 C5 C10 C12 135.36(16) 3_666 .
C12 C10 C11 K1 136.98(16) . .
C5 C10 C11 K1 -95.76(16) . .
C8 C7 C13 C15 -136.7(3) . .
C6 C7 C13 C15 44.8(3) . .
K1 C7 C13 C15 -48.0(3) 3_666 .
C8 C7 C13 C14 94.5(3) . .
C6 C7 C13 C14 -84.0(3) . .
K1 C7 C13 C14 -176.9(2) 3_666 .
C8 C9 C16 C49 87.9(4) . .
C4 C9 C16 C49 -92.9(4) . .
K1 C9 C16 C49 1.5(4) 3_666 .
C8 C9 C16 C17 -81.7(3) . .
C4 C9 C16 C17 97.5(3) . .
K1 C9 C16 C17 -168.10(17) 3_666 .
C8 C9 C16 C18 46.5(3) . .
C4 C9 C16 C18 -134.3(2) . .
K1 C9 C16 C18 -39.9(2) 3_666 .
C8 C9 C16 C48 -44.4(3) . .
C4 C9 C16 C48 134.8(3) . .
K1 C9 C16 C48 -130.8(2) 3_666 .
C3 N1 C25 C40 -91.9(3) . .
Si1 N1 C25 C40 76.9(3) . .
C3 N1 C25 C26 70.5(2) . .
Si1 N1 C25 C26 -120.7(2) . .
C3 N1 C25 C28 -168.20(19) . .
Si1 N1 C25 C28 0.6(3) . .
C3 N1 C25 C41 33.5(4) . .
Si1 N1 C25 C41 -157.7(3) . .
C3 N1 C25 C39 147.4(2) . .
Si1 N1 C25 C39 -43.8(3) . .
C3 N1 C25 C27 -50.4(2) . .
Si1 N1 C25 C27 118.40(19) . .
C40 C25 C26 C29 -31.0(5) . .
N1 C25 C26 C29 177.0(2) . .
C28 C25 C26 C29 55.1(3) . .
C41 C25 C26 C29 -82.1(5) . .
C39 C25 C26 C29 74.2(3) . .
C27 C25 C26 C29 -58.3(3) . .
C40 C25 C27 C31 -96.6(4) . .
N1 C25 C27 C31 179.6(3) . .
C26 C25 C27 C31 57.1(3) . .
C28 C25 C27 C31 -59.4(3) . .
C41 C25 C27 C31 70.7(3) . .
C39 C25 C27 C31 -24.8(4) . .
C40 C25 C28 C33 84.5(4) . .
N1 C25 C28 C33 -176.5(3) . .
C26 C25 C28 C33 -54.7(3) . .
C41 C25 C28 C33 -23.7(5) . .
C39 C25 C28 C33 -82.6(4) . .
C27 C25 C28 C33 60.3(3) . .
C25 C26 C29 C30 61.6(4) . .
C25 C26 C29 C34 -58.3(4) . .
C34 C29 C30 C31 58.6(5) . .
C26 C29 C30 C31 -61.0(4) . .
C29 C30 C31 C32 -58.3(5) . .
C29 C30 C31 C27 61.0(5) . .
C25 C27 C31 C32 61.1(4) . .
C25 C27 C31 C30 -58.7(4) . .
C30 C31 C32 C33 58.4(4) . .
C27 C31 C32 C33 -60.5(5) . .
C31 C32 C33 C34 -59.7(4) . .
C31 C32 C33 C28 60.5(4) . .
C25 C28 C33 C34 57.5(4) . .
C25 C28 C33 C32 -62.9(4) . .
C32 C33 C34 C29 60.3(4) . .
C28 C33 C34 C29 -59.5(4) . .
C30 C29 C34 C33 -59.7(4) . .
C26 C29 C34 C33 59.4(4) . .
C38 O1 C35 C50 -0.2(12) . .
K1 O1 C35 C50 -179.2(12) . .
C38 O1 C35 C36 38.2(4) . .
K1 O1 C35 C36 -140.8(3) . .
C50 C35 C36 C37 75.6(7) . .
O1 C35 C36 C37 -36.9(5) . .
C35 C36 C37 C38 22.0(5) . .
C35 C36 C37 C50 -58.1(6) . .
C35 O1 C38 C37 -23.8(3) . .
K1 O1 C38 C37 155.15(16) . .
C36 C37 C38 O1 -0.2(4) . .
C50 C37 C38 O1 33.5(7) . .
C40 C25 C39 C42 57.9(5) . .
N1 C25 C39 C42 172.7(4) . .
C26 C25 C39 C42 -81.1(4) . .
C28 C25 C39 C42 71.3(5) . .
C41 C25 C39 C42 -67.6(5) . .
C27 C25 C39 C42 15.9(6) . .
N1 C25 C40 C44 -177.6(3) . .
C26 C25 C40 C44 29.5(6) . .
C28 C25 C40 C44 -70.1(3) . .
C41 C25 C40 C44 58.5(5) . .
C39 C25 C40 C44 -60.8(4) . .
C27 C25 C40 C44 72.1(4) . .
C40 C25 C41 C46 -58.7(6) . .
N1 C25 C41 C46 -178.0(4) . .
C26 C25 C41 C46 88.9(6) . .
C28 C25 C41 C46 29.7(7) . .
C39 C25 C41 C46 65.7(6) . .
C27 C25 C41 C46 -67.7(5) . .
C25 C39 C42 C43 -55.1(6) . .
C25 C39 C42 C47 65.7(6) . .
C47 C42 C43 C44 -59.7(7) . .
C39 C42 C43 C44 60.5(7) . .
C42 C43 C44 C40 -60.8(6) . .
C42 C43 C44 C45 57.9(8) . .
C25 C40 C44 C43 61.0(5) . .
C25 C40 C44 C45 -58.2(7) . .
C43 C44 C45 C46 -57.7(10) . .
C40 C44 C45 C46 60.3(9) . .
C44 C45 C46 C47 60.0(9) . .
C44 C45 C46 C41 -61.9(10) . .
C25 C41 C46 C45 57.6(8) . .
C25 C41 C46 C47 -63.3(7) . .
C43 C42 C47 C46 61.2(8) . .
C39 C42 C47 C46 -59.7(7) . .
C45 C46 C47 C42 -61.8(8) . .
C41 C46 C47 C42 58.9(7) . .
O1 C35 C50 C37 21.5(15) . .
C36 C35 C50 C37 -59.3(9) . .
C36 C37 C50 C35 74.1(8) . .
C38 C37 C50 C35 -32.4(13) . .
