#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:23:16 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133646.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_7133646
loop_
_publ_author_name
'Liu, Chenghuan'
'Schmidtmann, Marc'
'Müller, Thomas'
_publ_section_title
;
 Metal ion-driven formation of 2H-silolides and -germolides.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11295
_journal_page_last               11298
_journal_paper_doi               10.1039/d4cc03984j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_structural
'K(C4H8O)3 [SiC4(C6H5)2(Si(CH3)3)2(SiC15H23N2)] *1.67C4H8O *0.33C6H14'
_chemical_formula_sum            'C57.67 H93 K N2 O4.66 Si4'
_chemical_formula_weight         1040.42
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-05 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                103.325(2)
_cell_angle_beta                 91.573(2)
_cell_angle_gamma                93.515(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2492(5)
_cell_length_b                   13.0948(7)
_cell_length_c                   23.2301(13)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.53
_cell_volume                     3025.3(3)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            193642
_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         30.034
_diffrn_reflns_theta_min         1.602
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             1131
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         17724
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0641
_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)+(0.0700P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15407
_reflns_number_total             17724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03984j3.cif
_cod_data_source_block           lch0825
_cod_depositor_comments
'Adding full bibliography for 7133645--7133649.cif.'
_cod_database_code               7133646
_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   0.971
_shelx_estimated_absorpt_t_max   0.981
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
K1 K 0.11180(4) 0.54712(4) 0.26541(2) 0.03061(11) Uani 1 1 d . . . . .
Si1 Si 0.31314(5) 0.37292(4) 0.19515(2) 0.01802(10) Uani 1 1 d . . . . .
Si2 Si 0.30413(6) 0.31732(5) 0.32663(2) 0.02664(12) Uani 1 1 d . . . . .
Si3 Si 0.42021(5) 0.53514(4) 0.11680(2) 0.01779(10) Uani 1 1 d . . . . .
Si4 Si 0.16359(5) 0.23550(4) 0.14260(2) 0.01694(10) Uani 1 1 d . . . . .
O2 O -0.11751(18) 0.43138(16) 0.24453(9) 0.0478(5) Uani 1 1 d . . . . .
O3 O 0.0093(2) 0.6354(2) 0.36838(9) 0.0645(7) Uani 1 1 d . . . . .
O4 O 0.01843(17) 0.71331(13) 0.23172(7) 0.0358(3) Uani 1 1 d . . . . .
N1 N 0.26606(15) 0.14909(12) 0.08984(6) 0.0186(3) Uani 1 1 d . . . . .
N2 N 0.14270(14) 0.25962(11) 0.06661(6) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.33636(18) 0.40398(15) 0.27545(7) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.39357(19) 0.50964(15) 0.29116(8) 0.0221(3) Uani 1 1 d . . . . .
C3 C 0.40548(18) 0.56291(14) 0.24454(8) 0.0199(3) Uani 1 1 d . . . . .
C4 C 0.36563(17) 0.50322(13) 0.18604(7) 0.0176(3) Uani 1 1 d . . . . .
C5 C 0.4373(2) 0.56208(18) 0.35334(8) 0.0305(4) Uani 1 1 d . . . . .
C6 C 0.5361(3) 0.5222(2) 0.38227(10) 0.0403(6) Uani 1 1 d . . . . .
H6 H 0.579120 0.463427 0.361389 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5732(3) 0.5672(3) 0.44165(11) 0.0602(10) Uani 1 1 d . . . . .
H7 H 0.639490 0.538144 0.460988 0.072 Uiso 1 1 calc R U . . .
C8 C 0.5129(4) 0.6543(3) 0.47210(11) 0.0707(12) Uani 1 1 d . . . . .
H8 H 0.537365 0.684735 0.512440 0.085 Uiso 1 1 calc R U . . .
C9 C 0.4174(4) 0.6967(3) 0.44381(12) 0.0644(10) Uani 1 1 d . . . . .
H9 H 0.377495 0.757417 0.464395 0.077 Uiso 1 1 calc R U . . .
C10 C 0.3791(3) 0.6505(2) 0.38475(10) 0.0439(6) Uani 1 1 d . . . . .
H10 H 0.312433 0.679878 0.365756 0.053 Uiso 1 1 calc R U . . .
C11 C 0.45447(19) 0.67522(15) 0.25467(8) 0.0230(3) Uani 1 1 d . . . . .
C12 C 0.5742(2) 0.71413(18) 0.28485(10) 0.0318(4) Uani 1 1 d . . . . .
H12 H 0.624928 0.668596 0.301250 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6195(3) 0.8185(2) 0.29104(12) 0.0429(6) Uani 1 1 d . . . . .
H13 H 0.701115 0.843459 0.311368 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5470(3) 0.88611(19) 0.26789(12) 0.0440(6) Uani 1 1 d . . . . .
H14 H 0.578628 0.957286 0.272099 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4283(3) 0.84983(17) 0.23860(11) 0.0375(5) Uani 1 1 d . . . . .
H15 H 0.377964 0.896096 0.222645 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3823(2) 0.74533(16) 0.23242(9) 0.0277(4) Uani 1 1 d . . . . .
H16 H 0.299962 0.721432 0.212589 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1787(2) 0.20695(18) 0.29462(9) 0.0313(4) Uani 1 1 d . . . . .
H17A H 0.099619 0.235756 0.281993 0.047 Uiso 1 1 calc R U . . .
H17B H 0.156971 0.167772 0.324691 0.047 Uiso 1 1 calc R U . . .
H17C H 0.213917 0.159661 0.260454 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2377(3) 0.3876(2) 0.39858(10) 0.0465(6) Uani 1 1 d . . . . .
H18A H 0.303889 0.440794 0.420245 0.070 Uiso 1 1 calc R U . . .
H18B H 0.215520 0.336802 0.422463 0.070 Uiso 1 1 calc R U . . .
H18C H 0.159044 0.421849 0.390548 0.070 Uiso 1 1 calc R U . . .
C19 C 0.4510(3) 0.2482(2) 0.34411(14) 0.0492(7) Uani 1 1 d . . . . .
H19A H 0.487579 0.211249 0.307134 0.074 Uiso 1 1 calc R U . . .
H19B H 0.424559 0.197343 0.367371 0.074 Uiso 1 1 calc R U . . .
H19C H 0.517294 0.299999 0.366909 0.074 Uiso 1 1 calc R U . . .
C20 C 0.43594(19) 0.40910(15) 0.06042(8) 0.0226(3) Uani 1 1 d . . . . .
H20A H 0.512813 0.375118 0.070903 0.034 Uiso 1 1 calc R U . . .
H20B H 0.445919 0.424106 0.021292 0.034 Uiso 1 1 calc R U . . .
H20C H 0.357314 0.362172 0.059600 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3104(2) 0.61698(17) 0.08189(9) 0.0287(4) Uani 1 1 d . . . . .
H21A H 0.336780 0.615138 0.041449 0.043 Uiso 1 1 calc R U . . .
H21B H 0.318051 0.689813 0.105264 0.043 Uiso 1 1 calc R U . . .
H21C H 0.219521 0.588429 0.080855 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5876(2) 0.60467(16) 0.12512(9) 0.0265(4) Uani 1 1 d . . . . .
H22A H 0.651157 0.559820 0.137198 0.040 Uiso 1 1 calc R U . . .
H22B H 0.587572 0.670750 0.155287 0.040 Uiso 1 1 calc R U . . .
H22C H 0.611595 0.619758 0.087228 0.040 Uiso 1 1 calc R U . . .
C23 C 0.21450(16) 0.17849(13) 0.04308(7) 0.0165(3) Uani 1 1 d . . . . .
C24 C 0.22658(17) 0.12747(13) -0.02095(7) 0.0177(3) Uani 1 1 d . . . . .
C25 C 0.31715(19) 0.16894(14) -0.05486(8) 0.0211(3) Uani 1 1 d . . . . .
H25 H 0.372275 0.229679 -0.037147 0.025 Uiso 1 1 calc R U . . .
C26 C 0.3267(2) 0.12137(15) -0.11456(8) 0.0247(4) Uani 1 1 d . . . . .
H26 H 0.388594 0.149752 -0.137416 0.030 Uiso 1 1 calc R U . . .
C27 C 0.2466(2) 0.03288(16) -0.14087(8) 0.0260(4) Uani 1 1 d . . . . .
H27 H 0.253296 0.000985 -0.181679 0.031 Uiso 1 1 calc R U . . .
C28 C 0.1566(2) -0.00908(16) -0.10763(9) 0.0254(4) Uani 1 1 d . . . . .
H28 H 0.101509 -0.069728 -0.125534 0.030 Uiso 1 1 calc R U . . .
C29 C 0.14745(18) 0.03812(15) -0.04788(8) 0.0219(3) Uani 1 1 d . . . . .
H29 H 0.086195 0.008892 -0.025110 0.026 Uiso 1 1 calc R U . . .
C30 C 0.03995(17) 0.30970(14) 0.03913(8) 0.0188(3) Uani 1 1 d . . . . .
C31 C -0.00018(19) 0.40023(15) 0.08824(8) 0.0241(4) Uani 1 1 d . . . . .
H31A H -0.032396 0.372382 0.121304 0.036 Uiso 1 1 calc R U . . .
H31B H -0.069522 0.436274 0.072854 0.036 Uiso 1 1 calc R U . . .
H31C H 0.075657 0.450068 0.102022 0.036 Uiso 1 1 calc R U . . .
C32 C -0.07831(19) 0.23184(16) 0.01735(10) 0.0276(4) Uani 1 1 d . . . . .
H32A H -0.053009 0.175075 -0.014963 0.041 Uiso 1 1 calc R U . . .
H32B H -0.148555 0.268401 0.003049 0.041 Uiso 1 1 calc R U . . .
H32C H -0.109102 0.202181 0.050022 0.041 Uiso 1 1 calc R U . . .
C33 C 0.0920(2) 0.35421(15) -0.01197(8) 0.0241(4) Uani 1 1 d . . . . .
H33A H 0.169345 0.402209 0.002132 0.036 Uiso 1 1 calc R U . . .
H33B H 0.024159 0.392516 -0.026668 0.036 Uiso 1 1 calc R U . . .
H33C H 0.115792 0.296385 -0.044033 0.036 Uiso 1 1 calc R U . . .
C34 C 0.36594(17) 0.07470(14) 0.09435(8) 0.0187(3) Uani 1 1 d . . . . .
C35 C 0.3911(2) 0.08188(17) 0.16044(9) 0.0279(4) Uani 1 1 d . . . . .
H35A H 0.418060 0.154745 0.180584 0.042 Uiso 1 1 calc R U . . .
H35B H 0.460570 0.036246 0.165747 0.042 Uiso 1 1 calc R U . . .
H35C H 0.310812 0.059249 0.177330 0.042 Uiso 1 1 calc R U . . .
C36 C 0.49245(18) 0.10691(15) 0.06778(9) 0.0239(4) Uani 1 1 d . . . . .
H36A H 0.475951 0.104401 0.025708 0.036 Uiso 1 1 calc R U . . .
H36B H 0.559223 0.058393 0.072035 0.036 Uiso 1 1 calc R U . . .
H36C H 0.523266 0.178593 0.088572 0.036 Uiso 1 1 calc R U . . .
C37 C 0.31586(19) -0.03848(15) 0.06470(9) 0.0248(4) Uani 1 1 d . . . . .
H37A H 0.234122 -0.056140 0.082269 0.037 Uiso 1 1 calc R U . . .
H37B H 0.381444 -0.086864 0.070684 0.037 Uiso 1 1 calc R U . . .
H37C H 0.299992 -0.044763 0.022189 0.037 Uiso 1 1 calc R U . . .
C38 C 0.0340(4) 0.8182(2) 0.26714(13) 0.0526(7) Uani 1 1 d . . . . .
H38A H 0.114086 0.827219 0.293139 0.063 Uiso 1 1 calc R U . . .
H38B H -0.041979 0.833306 0.292380 0.063 Uiso 1 1 calc R U . . .
C39 C 0.0442(4) 0.8917(2) 0.22640(14) 0.0541(7) Uani 1 1 d . . . . .
H39A H 0.126049 0.937668 0.235247 0.065 Uiso 1 1 calc R U . . .
H39B H -0.031114 0.936278 0.230233 0.065 Uiso 1 1 calc R U . . .
C40 C 0.0440(3) 0.8205(2) 0.16476(11) 0.0414(5) Uani 1 1 d . . . . .
H40A H -0.006414 0.849018 0.135804 0.050 Uiso 1 1 calc R U . . .
H40B H 0.134235 0.810703 0.151326 0.050 Uiso 1 1 calc R U . . .
C41 C -0.0214(3) 0.7189(2) 0.17313(11) 0.0429(6) Uani 1 1 d . . . . .
H41A H -0.117716 0.719475 0.169128 0.051 Uiso 1 1 calc R U . . .
H41B H 0.007478 0.658155 0.143555 0.051 Uiso 1 1 calc R U . . .
C42 C -0.2311(3) 0.4624(3) 0.2201(2) 0.0674(10) Uani 1 1 d . . . . .
H42A H -0.207533 0.510592 0.194263 0.081 Uiso 1 1 calc R U . . .
H42B H -0.284900 0.499715 0.252002 0.081 Uiso 1 1 calc R U . . .
C43 C -0.3048(3) 0.3670(3) 0.18544(16) 0.0574(8) Uani 1 1 d . . . . .
H43A H -0.399927 0.376335 0.184328 0.069 Uiso 1 1 calc R U . . .
H43B H -0.274968 0.347722 0.144419 0.069 Uiso 1 1 calc R U . . .
C44 C -0.2741(4) 0.2884(3) 0.2181(2) 0.0820(13) Uani 1 1 d . . . . .
H44A H -0.268340 0.218880 0.190708 0.098 Uiso 1 1 calc R U . . .
H44B H -0.342333 0.282197 0.246709 0.098 Uiso 1 1 calc R U . . .
C45 C -0.1451(4) 0.3261(3) 0.2498(2) 0.0772(12) Uani 1 1 d . . . . .
H45A H -0.149320 0.323875 0.292050 0.093 Uiso 1 1 calc R U . . .
H45B H -0.075926 0.281040 0.231847 0.093 Uiso 1 1 calc R U . . .
C46 C -0.1247(3) 0.6528(3) 0.35741(13) 0.0519(7) Uani 1 1 d . . . . .
H46A H -0.182097 0.589686 0.358349 0.062 Uiso 1 1 calc R U . . .
H46B H -0.136871 0.669625 0.318270 0.062 Uiso 1 1 calc R U . . .
C47 C -0.1554(3) 0.7444(3) 0.40627(15) 0.0636(9) Uani 1 1 d . . . . .
H47A H -0.249801 0.742564 0.414312 0.076 Uiso 1 1 calc R U . . .
H47B H -0.128462 0.812389 0.396797 0.076 Uiso 1 1 calc R U . . .
C48 C -0.0737(4) 0.7261(4) 0.45786(15) 0.0824(13) Uani 1 1 d . . . . .
H48A H -0.045873 0.793574 0.485931 0.099 Uiso 1 1 calc R U . . .
H48B H -0.123353 0.680354 0.479281 0.099 Uiso 1 1 calc R U . . .
C49 C 0.0417(5) 0.6736(6) 0.42988(17) 0.122(2) Uani 1 1 d . . . . .
H49A H 0.119249 0.724333 0.435767 0.146 Uiso 1 1 calc R U . . .
H49B H 0.061990 0.614630 0.447966 0.146 Uiso 1 1 calc R U . . .
O1 O 0.8399(4) 0.0238(3) 0.3457(2) 0.0698(12) Uani 0.637(5) 1 d D . P A 1
C50 C 0.7942(8) 0.0357(5) 0.4040(3) 0.0767(18) Uani 0.637(5) 1 d D . P A 1
H50A H 0.860162 0.014041 0.429954 0.092 Uiso 0.637(5) 1 calc R U P A 1
H50B H 0.711925 -0.008344 0.403434 0.092 Uiso 0.637(5) 1 calc R U P A 1
C51 C 0.7714(6) 0.1488(5) 0.4262(3) 0.0651(16) Uani 0.637(5) 1 d D . P A 1
H51A H 0.806342 0.175735 0.467412 0.078 Uiso 0.637(5) 1 calc R U P A 1
H51B H 0.677157 0.160880 0.424163 0.078 Uiso 0.637(5) 1 calc R U P A 1
C52 C 0.8467(7) 0.1993(4) 0.3836(3) 0.0683(17) Uani 0.637(5) 1 d D . P A 1
H52A H 0.939791 0.215999 0.396911 0.082 Uiso 0.637(5) 1 calc R U P A 1
H52B H 0.807789 0.264248 0.378608 0.082 Uiso 0.637(5) 1 calc R U P A 1
C53 C 0.8317(5) 0.1133(4) 0.3269(2) 0.0591(14) Uani 0.637(5) 1 d D . P A 1
H53A H 0.746148 0.114171 0.306253 0.071 Uiso 0.637(5) 1 calc R U P A 1
H53B H 0.902425 0.121648 0.299810 0.071 Uiso 0.637(5) 1 calc R U P A 1
C54 C 0.905(3) 0.463(3) 0.4472(15) 0.236(15) Uiso 0.363(5) 1 d . . P A 2
H54A H 0.852827 0.523632 0.460287 0.355 Uiso 0.363(5) 1 calc R U P A 2
H54B H 0.967598 0.458929 0.479237 0.355 Uiso 0.363(5) 1 calc R U P A 2
H54C H 0.953091 0.471167 0.412432 0.355 Uiso 0.363(5) 1 calc R U P A 2
C55 C 0.820(2) 0.3679(15) 0.4321(9) 0.128(6) Uiso 0.363(5) 1 d . . P A 2
H55A H 0.770492 0.362677 0.467429 0.154 Uiso 0.363(5) 1 calc R U P A 2
H55B H 0.756038 0.374870 0.400864 0.154 Uiso 0.363(5) 1 calc R U P A 2
C56 C 0.8811(13) 0.2712(10) 0.4121(6) 0.082(3) Uiso 0.363(5) 1 d . . P A 2
H56A H 0.925754 0.268896 0.374564 0.098 Uiso 0.363(5) 1 calc R U P A 2
H56B H 0.943781 0.258044 0.442285 0.098 Uiso 0.363(5) 1 calc R U P A 2
C57 C 0.780(2) 0.2076(19) 0.4047(11) 0.131(7) Uiso 0.363(5) 1 d . . P A 2
H57A H 0.709183 0.239956 0.386562 0.157 Uiso 0.363(5) 1 calc R U P A 2
H57B H 0.751334 0.202419 0.444416 0.157 Uiso 0.363(5) 1 calc R U P A 2
C58 C 0.786(4) 0.110(3) 0.3724(17) 0.215(14) Uiso 0.363(5) 1 d . . P A 2
H58A H 0.775025 0.111000 0.330038 0.258 Uiso 0.363(5) 1 calc R U P A 2
H58B H 0.712048 0.065515 0.381934 0.258 Uiso 0.363(5) 1 calc R U P A 2
C59 C 0.897(4) 0.066(3) 0.3803(17) 0.233(17) Uiso 0.363(5) 1 d . . P A 2
H59A H 0.893821 -0.005228 0.354977 0.350 Uiso 0.363(5) 1 calc R U P A 2
H59B H 0.971107 0.108310 0.369856 0.350 Uiso 0.363(5) 1 calc R U P A 2
H59C H 0.908009 0.062737 0.421852 0.350 Uiso 0.363(5) 1 calc R U P A 2
O2A O 0.7005(9) 0.0387(8) 0.6181(3) 0.143(3) Uani 0.637(5) 1 d D . P A 1
C60A C 0.8210(11) 0.0642(12) 0.5920(4) 0.130(5) Uani 0.637(5) 1 d D . P A 1
H60A H 0.823528 0.136594 0.585842 0.156 Uiso 0.637(5) 1 calc R U P A 1
H60B H 0.897683 0.057833 0.617466 0.156 Uiso 0.637(5) 1 calc R U P A 1
C61A C 0.8197(9) -0.0110(11) 0.5369(5) 0.152(6) Uani 0.637(5) 1 d D . P A 1
H61B H 0.882082 -0.065018 0.538910 0.182 Uiso 0.637(5) 1 calc R U P A 1
H61A H 0.844668 0.023748 0.504852 0.182 Uiso 0.637(5) 1 calc R U P A 1
C62A C 0.6863(11) -0.0591(13) 0.5258(5) 0.170(7) Uani 0.637(5) 1 d D . P A 1
H62B H 0.682838 -0.132665 0.530181 0.204 Uiso 0.637(5) 1 calc R U P A 1
H62A H 0.653829 -0.058823 0.485356 0.204 Uiso 0.637(5) 1 calc R U P A 1
C63A C 0.6056(16) 0.0069(19) 0.5715(10) 0.48(4) Uani 0.637(5) 1 d D . P A 1
H63A H 0.573470 0.067618 0.557929 0.570 Uiso 0.637(5) 1 calc R U P A 1
H63B H 0.530670 -0.035007 0.582448 0.570 Uiso 0.637(5) 1 calc R U P A 1
O2B O 0.6104(8) -0.0188(8) 0.5661(4) 0.076(2) Uiso 0.363(5) 1 d D . P A 2
C60B C 0.6297(15) 0.0843(11) 0.5922(10) 0.117(6) Uiso 0.363(5) 1 d D . P A 2
H60C H 0.609994 0.097944 0.634630 0.140 Uiso 0.363(5) 1 calc R U P A 2
H60D H 0.574743 0.126891 0.572445 0.140 Uiso 0.363(5) 1 calc R U P A 2
C61B C 0.7665(13) 0.1067(9) 0.5846(7) 0.080(4) Uiso 0.363(5) 1 d D . P A 2
H61C H 0.804840 0.158208 0.619968 0.096 Uiso 0.363(5) 1 calc R U P A 2
H61D H 0.777201 0.137668 0.549792 0.096 Uiso 0.363(5) 1 calc R U P A 2
C62B C 0.8347(15) 0.0086(12) 0.5759(12) 0.105(7) Uiso 0.363(5) 1 d D . P A 2
H62C H 0.903900 0.007456 0.546889 0.126 Uiso 0.363(5) 1 calc R U P A 2
H62D H 0.874474 0.000316 0.613722 0.126 Uiso 0.363(5) 1 calc R U P A 2
C63B C 0.7319(11) -0.0728(9) 0.5536(6) 0.070(3) Uiso 0.363(5) 1 d D . P A 2
H63C H 0.736001 -0.130675 0.574390 0.084 Uiso 0.363(5) 1 calc R U P A 2
H63D H 0.738586 -0.101835 0.510618 0.084 Uiso 0.363(5) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O3 K1 O2 84.17(7) . . ?
O3 K1 O4 82.79(7) . . ?
O2 K1 O4 94.26(6) . . ?
O3 K1 C2 107.73(6) . . ?
O2 K1 C2 136.60(6) . . ?
O4 K1 C2 128.04(6) . . ?
O3 K1 C3 123.08(6) . . ?
O2 K1 C3 148.00(6) . . ?
O4 K1 C3 104.79(5) . . ?
C2 K1 C3 26.98(5) . . ?
O3 K1 C1 114.87(6) . . ?
O2 K1 C1 109.84(6) . . ?
O4 K1 C1 150.86(5) . . ?
C2 K1 C1 27.02(5) . . ?
C3 K1 C1 46.41(5) . . ?
O3 K1 C4 149.27(6) . . ?
O2 K1 C4 125.00(6) . . ?
O4 K1 C4 102.25(5) . . ?
C2 K1 C4 45.58(4) . . ?
C3 K1 C4 26.21(4) . . ?
C1 K1 C4 50.59(4) . . ?
O3 K1 Si1 146.82(6) . . ?
O2 K1 Si1 100.53(5) . . ?
O4 K1 Si1 128.94(4) . . ?
C2 K1 Si1 47.79(4) . . ?
C3 K1 Si1 47.56(4) . . ?
C1 K1 Si1 32.58(3) . . ?
C4 K1 Si1 32.05(3) . . ?
O3 K1 C46 23.35(7) . . ?
O2 K1 C46 67.32(7) . . ?
O4 K1 C46 69.38(7) . . ?
C2 K1 C46 131.08(6) . . ?
C3 K1 C46 143.54(6) . . ?
C1 K1 C46 134.55(7) . . ?
C4 K1 C46 166.52(7) . . ?
Si1 K1 C46 160.12(6) . . ?
C4 Si1 C1 96.09(8) . . ?
C4 Si1 Si4 134.38(6) . . ?
C1 Si1 Si4 122.73(6) . . ?
C4 Si1 K1 70.68(6) . . ?
C1 Si1 K1 66.15(6) . . ?
Si4 Si1 K1 101.86(2) . . ?
C1 Si2 C17 112.03(9) . . ?
C1 Si2 C18 113.09(11) . . ?
C17 Si2 C18 105.22(11) . . ?
C1 Si2 C19 113.87(11) . . ?
C17 Si2 C19 103.77(12) . . ?
C18 Si2 C19 108.10(14) . . ?
C4 Si3 C20 108.56(8) . . ?
C4 Si3 C22 112.88(8) . . ?
C20 Si3 C22 104.92(9) . . ?
C4 Si3 C21 116.45(9) . . ?
C20 Si3 C21 106.98(9) . . ?
C22 Si3 C21 106.30(10) . . ?
N1 Si4 N2 69.53(6) . . ?
N1 Si4 C23 34.81(6) . . ?
N2 Si4 C23 35.12(6) . . ?
N1 Si4 Si1 104.29(5) . . ?
N2 Si4 Si1 105.63(5) . . ?
C23 Si4 Si1 112.25(5) . . ?
C42 O2 C45 107.0(2) . . ?
C42 O2 K1 124.58(19) . . ?
C45 O2 K1 128.15(18) . . ?
C49 O3 C46 108.8(2) . . ?
C49 O3 K1 142.4(2) . . ?
C46 O3 K1 108.77(15) . . ?
C38 O4 C41 107.7(2) . . ?
C38 O4 K1 123.32(16) . . ?
C41 O4 K1 127.12(14) . . ?
C23 N1 C34 131.46(15) . . ?
C23 N1 Si4 92.72(11) . . ?
C34 N1 Si4 135.82(12) . . ?
C23 N2 C30 130.57(14) . . ?
C23 N2 Si4 91.90(10) . . ?
C30 N2 Si4 131.84(11) . . ?
C2 C1 Si1 105.27(12) . . ?
C2 C1 Si2 126.22(13) . . ?
Si1 C1 Si2 128.40(11) . . ?
C2 C1 K1 73.86(11) . . ?
Si1 C1 K1 81.27(7) . . ?
Si2 C1 K1 113.41(8) . . ?
C3 C2 C1 116.56(15) . . ?
C3 C2 C5 121.47(17) . . ?
C1 C2 C5 121.96(16) . . ?
C3 C2 K1 78.02(11) . . ?
C1 C2 K1 79.12(11) . . ?
C5 C2 K1 111.56(13) . . ?
C2 C3 C4 116.64(16) . . ?
C2 C3 C11 122.73(16) . . ?
C4 C3 C11 120.62(15) . . ?
C2 C3 K1 75.00(11) . . ?
C4 C3 K1 83.50(10) . . ?
C11 C3 K1 110.07(12) . . ?
C3 C4 Si1 105.16(12) . . ?
C3 C4 Si3 124.76(13) . . ?
Si1 C4 Si3 125.79(10) . . ?
C3 C4 K1 70.29(10) . . ?
Si1 C4 K1 77.27(6) . . ?
Si3 C4 K1 135.30(8) . . ?
C6 C5 C10 117.9(2) . . ?
C6 C5 C2 120.5(2) . . ?
C10 C5 C2 121.5(2) . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C10 C9 121.0(3) . . ?
C5 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C16 C11 C12 117.58(19) . . ?
C16 C11 C3 119.91(17) . . ?
C12 C11 C3 122.49(19) . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 121.4(2) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 N2 104.73(14) . . ?
N1 C23 C24 127.36(15) . . ?
N2 C23 C24 127.78(15) . . ?
N1 C23 Si4 52.48(9) . . ?
N2 C23 Si4 52.99(8) . . ?
C24 C23 Si4 169.53(12) . . ?
C29 C24 C25 118.83(16) . . ?
C29 C24 C23 120.59(16) . . ?
C25 C24 C23 120.58(16) . . ?
C26 C25 C24 120.10(17) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.41(18) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.98(17) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 119.63(18) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 121.04(17) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
N2 C30 C31 105.47(14) . . ?
N2 C30 C32 110.82(14) . . ?
C31 C30 C32 109.64(16) . . ?
N2 C30 C33 111.60(14) . . ?
C31 C30 C33 109.06(15) . . ?
C32 C30 C33 110.12(15) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 C36 109.93(14) . . ?
N1 C34 C35 106.53(14) . . ?
C36 C34 C35 109.32(16) . . ?
N1 C34 C37 111.02(15) . . ?
C36 C34 C37 111.59(15) . . ?
C35 C34 C37 108.31(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C38 C39 108.0(2) . . ?
O4 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
O4 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C38 C39 C40 104.8(2) . . ?
C38 C39 H39A 110.8 . . ?
C40 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C41 C40 C39 102.6(2) . . ?
C41 C40 H40A 111.2 . . ?
C39 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
C39 C40 H40B 111.2 . . ?
H40A C40 H40B 109.2 . . ?
O4 C41 C40 105.1(2) . . ?
O4 C41 H41A 110.7 . . ?
C40 C41 H41A 110.7 . . ?
O4 C41 H41B 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
O2 C42 C43 107.8(3) . . ?
O2 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O2 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.5 . . ?
C44 C43 C42 102.5(3) . . ?
C44 C43 H43A 111.3 . . ?
C42 C43 H43A 111.3 . . ?
C44 C43 H43B 111.3 . . ?
C42 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
C43 C44 C45 105.9(3) . . ?
C43 C44 H44A 110.6 . . ?
C45 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
C45 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
O2 C45 C44 107.0(3) . . ?
O2 C45 H45A 110.3 . . ?
C44 C45 H45A 110.3 . . ?
O2 C45 H45B 110.3 . . ?
C44 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
O3 C46 C47 105.5(2) . . ?
O3 C46 K1 47.88(12) . . ?
C47 C46 K1 144.6(2) . . ?
O3 C46 H46A 110.6 . . ?
C47 C46 H46A 110.6 . . ?
K1 C46 H46A 101.8 . . ?
O3 C46 H46B 110.6 . . ?
C47 C46 H46B 110.6 . . ?
K1 C46 H46B 69.9 . . ?
H46A C46 H46B 108.8 . . ?
C46 C47 C48 101.6(3) . . ?
C46 C47 H47A 111.5 . . ?
C48 C47 H47A 111.5 . . ?
C46 C47 H47B 111.5 . . ?
C48 C47 H47B 111.5 . . ?
H47A C47 H47B 109.3 . . ?
C49 C48 C47 104.3(3) . . ?
C49 C48 H48A 110.9 . . ?
C47 C48 H48A 110.9 . . ?
C49 C48 H48B 110.9 . . ?
C47 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
O3 C49 C48 107.6(3) . . ?
O3 C49 H49A 110.2 . . ?
C48 C49 H49A 110.2 . . ?
O3 C49 H49B 110.2 . . ?
C48 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
C53 O1 C50 111.0(4) . . ?
O1 C50 C51 106.9(5) . . ?
O1 C50 H50A 110.3 . . ?
C51 C50 H50A 110.3 . . ?
O1 C50 H50B 110.3 . . ?
C51 C50 H50B 110.3 . . ?
H50A C50 H50B 108.6 . . ?
C50 C51 C52 102.1(5) . . ?
C50 C51 H51A 111.3 . . ?
C52 C51 H51A 111.3 . . ?
C50 C51 H51B 111.3 . . ?
C52 C51 H51B 111.3 . . ?
H51A C51 H51B 109.2 . . ?
C51 C52 C53 101.7(4) . . ?
C51 C52 H52A 111.4 . . ?
C53 C52 H52A 111.4 . . ?
C51 C52 H52B 111.4 . . ?
C53 C52 H52B 111.4 . . ?
H52A C52 H52B 109.3 . . ?
O1 C53 C52 103.8(5) . . ?
O1 C53 H53A 111.0 . . ?
C52 C53 H53A 111.0 . . ?
O1 C53 H53B 111.0 . . ?
C52 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C54 117(2) . . ?
C56 C55 H55A 108.1 . . ?
C54 C55 H55A 108.1 . . ?
C56 C55 H55B 108.1 . . ?
C54 C55 H55B 108.1 . . ?
H55A C55 H55B 107.3 . . ?
C57 C56 C55 99.0(16) . . ?
C57 C56 H56A 112.0 . . ?
C55 C56 H56A 112.0 . . ?
C57 C56 H56B 112.0 . . ?
C55 C56 H56B 112.0 . . ?
H56A C56 H56B 109.7 . . ?
C56 C57 C58 119(3) . . ?
C56 C57 H57A 107.5 . . ?
C58 C57 H57A 107.5 . . ?
C56 C57 H57B 107.5 . . ?
C58 C57 H57B 107.5 . . ?
H57A C57 H57B 107.0 . . ?
C57 C58 C59 115(4) . . ?
C57 C58 H58A 108.6 . . ?
C59 C58 H58A 108.6 . . ?
C57 C58 H58B 108.6 . . ?
C59 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
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 . . ?
C63A O2A C60A 106.8(12) . . ?
C61A C60A O2A 104.4(7) . . ?
C61A C60A H60A 110.9 . . ?
O2A C60A H60A 110.9 . . ?
C61A C60A H60B 110.9 . . ?
O2A C60A H60B 110.9 . . ?
H60A C60A H60B 108.9 . . ?
C60A C61A C62A 106.6(7) . . ?
C60A C61A H61B 110.4 . . ?
C62A C61A H61B 110.4 . . ?
C60A C61A H61A 110.4 . . ?
C62A C61A H61A 110.4 . . ?
H61B C61A H61A 108.6 . . ?
C61A C62A C63A 105.7(10) . . ?
C61A C62A H62B 110.6 . . ?
C63A C62A H62B 110.6 . . ?
C61A C62A H62A 110.6 . . ?
C63A C62A H62A 110.6 . . ?
H62B C62A H62A 108.7 . . ?
O2A C63A C62A 99.5(11) . . ?
O2A C63A H63A 111.9 . . ?
C62A C63A H63A 111.9 . . ?
O2A C63A H63B 111.9 . . ?
C62A C63A H63B 111.9 . . ?
H63A C63A H63B 109.6 . . ?
C60B O2B C63B 114.1(10) . . ?
O2B C60B C61B 103.0(11) . . ?
O2B C60B H60C 111.2 . . ?
C61B C60B H60C 111.2 . . ?
O2B C60B H60D 111.2 . . ?
C61B C60B H60D 111.2 . . ?
H60C C60B H60D 109.1 . . ?
C60B C61B C62B 109.5(12) . . ?
C60B C61B H61C 109.8 . . ?
C62B C61B H61C 109.8 . . ?
C60B C61B H61D 109.8 . . ?
C62B C61B H61D 109.8 . . ?
H61C C61B H61D 108.2 . . ?
C63B C62B C61B 103.6(11) . . ?
C63B C62B H62C 111.0 . . ?
C61B C62B H62C 111.0 . . ?
C63B C62B H62D 111.0 . . ?
C61B C62B H62D 111.0 . . ?
H62C C62B H62D 109.0 . . ?
C62B C63B O2B 104.1(10) . . ?
C62B C63B H63C 110.9 . . ?
O2B C63B H63C 110.9 . . ?
C62B C63B H63D 110.9 . . ?
O2B C63B H63D 110.9 . . ?
H63C C63B H63D 109.0 . . ?
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
K1 O3 2.6784(19) . ?
K1 O2 2.687(2) . ?
K1 O4 2.6951(17) . ?
K1 C2 3.025(2) . ?
K1 C3 3.0639(19) . ?
K1 C1 3.093(2) . ?
K1 C4 3.2337(18) . ?
K1 Si1 3.3424(7) . ?
K1 C46 3.419(3) . ?
Si1 C4 1.8181(18) . ?
Si1 C1 1.8210(17) . ?
Si1 Si4 2.3716(7) . ?
Si2 C1 1.8460(18) . ?
Si2 C17 1.876(2) . ?
Si2 C18 1.880(3) . ?
Si2 C19 1.885(3) . ?
Si3 C4 1.8453(17) . ?
Si3 C20 1.8743(19) . ?
Si3 C22 1.876(2) . ?
Si3 C21 1.890(2) . ?
Si4 N1 1.8607(16) . ?
Si4 N2 1.8723(15) . ?
Si4 C23 2.3435(17) . ?
O2 C42 1.404(3) . ?
O2 C45 1.424(4) . ?
O3 C49 1.423(4) . ?
O3 C46 1.431(4) . ?
O4 C38 1.426(3) . ?
O4 C41 1.429(3) . ?
N1 C23 1.339(2) . ?
N1 C34 1.473(2) . ?
N2 C23 1.349(2) . ?
N2 C30 1.479(2) . ?
C1 C2 1.431(3) . ?
C2 C3 1.421(2) . ?
C2 C5 1.493(3) . ?
C3 C4 1.437(2) . ?
C3 C11 1.488(3) . ?
C5 C6 1.393(3) . ?
C5 C10 1.396(4) . ?
C6 C7 1.401(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.392(3) . ?
C11 C12 1.403(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.496(2) . ?
C24 C29 1.392(2) . ?
C24 C25 1.397(2) . ?
C25 C26 1.392(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.529(2) . ?
C30 C32 1.530(3) . ?
C30 C33 1.533(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.529(3) . ?
C34 C35 1.530(3) . ?
C34 C37 1.533(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.498(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.518(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.508(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.473(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.456(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.494(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.505(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.516(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.493(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
O1 C53 1.348(7) . ?
O1 C50 1.423(7) . ?
C50 C51 1.487(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.514(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.520(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.44(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.43(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.28(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.33(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.33(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O2A C63A 1.406(16) . ?
O2A C60A 1.445(10) . ?
C60A C61A 1.422(12) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A C62A 1.460(11) . ?
C61A H61B 0.9900 . ?
C61A H61A 0.9900 . ?
C62A C63A 1.506(15) . ?
C62A H62B 0.9900 . ?
C62A H62A 0.9900 . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
O2B C60B 1.346(14) . ?
O2B C63B 1.472(12) . ?
C60B C61B 1.439(15) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B C62B 1.476(15) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.446(15) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B H63C 0.9900 . ?
C63B H63D 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si4 N1 C23 -6.92(10) . . . . ?
Si1 Si4 N1 C23 -108.55(10) . . . . ?
N2 Si4 N1 C34 173.54(19) . . . . ?
C23 Si4 N1 C34 -179.5(2) . . . . ?
Si1 Si4 N1 C34 71.90(17) . . . . ?
N1 Si4 N2 C23 6.87(10) . . . . ?
Si1 Si4 N2 C23 106.61(10) . . . . ?
N1 Si4 N2 C30 161.43(17) . . . . ?
C23 Si4 N2 C30 154.6(2) . . . . ?
Si1 Si4 N2 C30 -98.83(15) . . . . ?
C4 Si1 C1 C2 -4.78(14) . . . . ?
Si4 Si1 C1 C2 -159.55(10) . . . . ?
K1 Si1 C1 C2 -70.52(12) . . . . ?
C4 Si1 C1 Si2 178.76(13) . . . . ?
Si4 Si1 C1 Si2 23.99(17) . . . . ?
K1 Si1 C1 Si2 113.02(14) . . . . ?
C4 Si1 C1 K1 65.74(7) . . . . ?
Si4 Si1 C1 K1 -89.03(6) . . . . ?
C17 Si2 C1 C2 159.93(17) . . . . ?
C18 Si2 C1 C2 41.2(2) . . . . ?
C19 Si2 C1 C2 -82.7(2) . . . . ?
C17 Si2 C1 Si1 -24.31(17) . . . . ?
C18 Si2 C1 Si1 -143.01(15) . . . . ?
C19 Si2 C1 Si1 93.07(17) . . . . ?
C17 Si2 C1 K1 73.28(11) . . . . ?
C18 Si2 C1 K1 -45.43(13) . . . . ?
C19 Si2 C1 K1 -169.35(12) . . . . ?
Si1 C1 C2 C3 5.4(2) . . . . ?
Si2 C1 C2 C3 -178.08(14) . . . . ?
K1 C1 C2 C3 -70.59(15) . . . . ?
Si1 C1 C2 C5 -175.33(16) . . . . ?
Si2 C1 C2 C5 1.2(3) . . . . ?
K1 C1 C2 C5 108.73(19) . . . . ?
Si1 C1 C2 K1 75.94(9) . . . . ?
Si2 C1 C2 K1 -107.50(15) . . . . ?
C1 C2 C3 C4 -3.4(3) . . . . ?
C5 C2 C3 C4 177.31(18) . . . . ?
K1 C2 C3 C4 -74.60(15) . . . . ?
C1 C2 C3 C11 175.71(17) . . . . ?
C5 C2 C3 C11 -3.6(3) . . . . ?
K1 C2 C3 C11 104.48(17) . . . . ?
C1 C2 C3 K1 71.23(16) . . . . ?
C5 C2 C3 K1 -108.09(19) . . . . ?
C2 C3 C4 Si1 -0.6(2) . . . . ?
C11 C3 C4 Si1 -179.66(14) . . . . ?
K1 C3 C4 Si1 -70.15(9) . . . . ?
C2 C3 C4 Si3 -158.30(14) . . . . ?
C11 C3 C4 Si3 22.6(2) . . . . ?
K1 C3 C4 Si3 132.10(13) . . . . ?
C2 C3 C4 K1 69.60(15) . . . . ?
C11 C3 C4 K1 -109.50(17) . . . . ?
C1 Si1 C4 C3 3.13(14) . . . . ?
Si4 Si1 C4 C3 153.01(9) . . . . ?
K1 Si1 C4 C3 65.20(11) . . . . ?
C1 Si1 C4 Si3 160.57(12) . . . . ?
Si4 Si1 C4 Si3 -49.54(15) . . . . ?
K1 Si1 C4 Si3 -137.35(12) . . . . ?
C1 Si1 C4 K1 -62.08(7) . . . . ?
Si4 Si1 C4 K1 87.81(7) . . . . ?
C20 Si3 C4 C3 145.08(16) . . . . ?
C22 Si3 C4 C3 29.20(19) . . . . ?
C21 Si3 C4 C3 -94.18(17) . . . . ?
C20 Si3 C4 Si1 -8.14(15) . . . . ?
C22 Si3 C4 Si1 -124.02(12) . . . . ?
C21 Si3 C4 Si1 112.60(13) . . . . ?
C20 Si3 C4 K1 -118.16(11) . . . . ?
C22 Si3 C4 K1 125.96(11) . . . . ?
C21 Si3 C4 K1 2.58(15) . . . . ?
C3 C2 C5 C6 -118.5(2) . . . . ?
C1 C2 C5 C6 62.2(3) . . . . ?
K1 C2 C5 C6 152.65(16) . . . . ?
C3 C2 C5 C10 63.0(3) . . . . ?
C1 C2 C5 C10 -116.3(2) . . . . ?
K1 C2 C5 C10 -25.9(2) . . . . ?
C10 C5 C6 C7 2.1(3) . . . . ?
C2 C5 C6 C7 -176.5(2) . . . . ?
C5 C6 C7 C8 -1.4(4) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
C6 C5 C10 C9 -1.0(4) . . . . ?
C2 C5 C10 C9 177.5(2) . . . . ?
C8 C9 C10 C5 -0.7(4) . . . . ?
C2 C3 C11 C16 -128.3(2) . . . . ?
C4 C3 C11 C16 50.8(3) . . . . ?
K1 C3 C11 C16 -43.6(2) . . . . ?
C2 C3 C11 C12 53.5(3) . . . . ?
C4 C3 C11 C12 -127.4(2) . . . . ?
K1 C3 C11 C12 138.22(16) . . . . ?
C16 C11 C12 C13 -1.2(3) . . . . ?
C3 C11 C12 C13 177.0(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C12 C11 C16 C15 1.4(3) . . . . ?
C3 C11 C16 C15 -176.85(19) . . . . ?
C14 C15 C16 C11 -0.8(3) . . . . ?
C34 N1 C23 N2 -171.10(17) . . . . ?
Si4 N1 C23 N2 9.33(13) . . . . ?
C34 N1 C23 C24 12.8(3) . . . . ?
Si4 N1 C23 C24 -166.80(16) . . . . ?
C34 N1 C23 Si4 179.6(2) . . . . ?
C30 N2 C23 N1 -164.35(16) . . . . ?
Si4 N2 C23 N1 -9.26(13) . . . . ?
C30 N2 C23 C24 11.8(3) . . . . ?
Si4 N2 C23 C24 166.84(16) . . . . ?
C30 N2 C23 Si4 -155.1(2) . . . . ?
N1 C23 C24 C29 80.6(2) . . . . ?
N2 C23 C24 C29 -94.6(2) . . . . ?
Si4 C23 C24 C29 -4.4(8) . . . . ?
N1 C23 C24 C25 -99.6(2) . . . . ?
N2 C23 C24 C25 85.1(2) . . . . ?
Si4 C23 C24 C25 175.3(6) . . . . ?
C29 C24 C25 C26 0.3(3) . . . . ?
C23 C24 C25 C26 -179.41(16) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C27 C28 C29 C24 0.5(3) . . . . ?
C25 C24 C29 C28 -0.7(3) . . . . ?
C23 C24 C29 C28 179.08(17) . . . . ?
C23 N2 C30 C31 -177.82(17) . . . . ?
Si4 N2 C30 C31 36.6(2) . . . . ?
C23 N2 C30 C32 63.6(2) . . . . ?
Si4 N2 C30 C32 -81.98(19) . . . . ?
C23 N2 C30 C33 -59.5(2) . . . . ?
Si4 N2 C30 C33 154.89(13) . . . . ?
C23 N1 C34 C36 57.1(2) . . . . ?
Si4 N1 C34 C36 -123.48(17) . . . . ?
C23 N1 C34 C35 175.47(18) . . . . ?
Si4 N1 C34 C35 -5.1(2) . . . . ?
C23 N1 C34 C37 -66.8(2) . . . . ?
Si4 N1 C34 C37 112.56(18) . . . . ?
C41 O4 C38 C39 -17.5(3) . . . . ?
K1 O4 C38 C39 147.9(2) . . . . ?
O4 C38 C39 C40 -4.3(4) . . . . ?
C38 C39 C40 C41 22.9(3) . . . . ?
C38 O4 C41 C40 32.4(3) . . . . ?
K1 O4 C41 C40 -132.20(17) . . . . ?
C39 C40 C41 O4 -33.8(3) . . . . ?
C45 O2 C42 C43 -26.0(4) . . . . ?
K1 O2 C42 C43 148.4(2) . . . . ?
O2 C42 C43 C44 32.2(4) . . . . ?
C42 C43 C44 C45 -25.4(5) . . . . ?
C42 O2 C45 C44 9.2(5) . . . . ?
K1 O2 C45 C44 -165.0(3) . . . . ?
C43 C44 C45 O2 10.9(5) . . . . ?
C49 O3 C46 C47 25.6(5) . . . . ?
K1 O3 C46 C47 -153.0(2) . . . . ?
C49 O3 C46 K1 178.5(5) . . . . ?
O3 C46 C47 C48 -34.7(4) . . . . ?
K1 C46 C47 C48 -70.3(5) . . . . ?
C46 C47 C48 C49 30.9(5) . . . . ?
C46 O3 C49 C48 -5.3(6) . . . . ?
K1 O3 C49 C48 172.4(3) . . . . ?
C47 C48 C49 O3 -16.8(6) . . . . ?
C53 O1 C50 C51 -7.9(7) . . . . ?
O1 C50 C51 C52 -16.7(7) . . . . ?
C50 C51 C52 C53 32.2(7) . . . . ?
C50 O1 C53 C52 29.0(6) . . . . ?
C51 C52 C53 O1 -38.0(6) . . . . ?
C54 C55 C56 C57 179(2) . . . . ?
C55 C56 C57 C58 164(3) . . . . ?
C56 C57 C58 C59 40(5) . . . . ?
C63A O2A C60A C61A -36.6(18) . . . . ?
O2A C60A C61A C62A 14.3(17) . . . . ?
C60A C61A C62A C63A 11(2) . . . . ?
C60A O2A C63A C62A 41(2) . . . . ?
C61A C62A C63A O2A -32(2) . . . . ?
C63B O2B C60B C61B 13.6(19) . . . . ?
O2B C60B C61B C62B -23(2) . . . . ?
C60B C61B C62B C63B 24(2) . . . . ?
C61B C62B C63B O2B -14(2) . . . . ?
C60B O2B C63B C62B 0.7(19) . . . . ?
