#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:59:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179520 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/17/4341780.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_4341780
loop_
_publ_author_name
'Smiles, Danil E.'
'Wu, Guang'
'Hayton, Trevor W.'
_publ_section_title
;
 Reversible Chalcogen-Atom Transfer to a Terminal Uranium Sulfide.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141202142139009
_journal_paper_doi               10.1021/ic502500z
_journal_year                    2014
_chemical_formula_sum            'C34 H88 K N3 O7 S3 Si6 U'
_chemical_formula_weight         1192.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.456(2)
_cell_angle_beta                 96.945(2)
_cell_angle_gamma                110.308(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2552(13)
_cell_length_b                   12.9335(15)
_cell_length_c                   20.934(3)
_cell_measurement_temperature    105(2)
_cell_volume                     2777.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31228
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.638
_refine_diff_density_min         -2.427
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         12268
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0397P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                10941
_reflns_number_total             12268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502500z_si_001.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341780
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.5676(4) 0.0523(4) 0.4141(2) 0.0256(10) Uani 1 1 d .
H1A H 0.6331 0.0561 0.3867 0.038 Uiso 1 1 calc R
H1B H 0.5298 -0.0245 0.4216 0.038 Uiso 1 1 calc R
H1C H 0.6077 0.1047 0.4564 0.038 Uiso 1 1 calc R
C2 C 0.3007(4) 0.0560(4) 0.4170(2) 0.0244(10) Uani 1 1 d .
H2A H 0.3287 0.1028 0.4613 0.037 Uiso 1 1 calc R
H2B H 0.2729 -0.0236 0.4198 0.037 Uiso 1 1 calc R
H2C H 0.2286 0.0700 0.3937 0.037 Uiso 1 1 calc R
C3 C 0.3801(4) -0.0116(3) 0.28966(19) 0.0185(8) Uani 1 1 d .
H3A H 0.3326 0.0161 0.2584 0.028 Uiso 1 1 calc R
H3B H 0.3234 -0.0850 0.2958 0.028 Uiso 1 1 calc R
H3C H 0.4546 -0.0193 0.2726 0.028 Uiso 1 1 calc R
C4 C 0.7651(4) 0.3457(4) 0.4204(2) 0.0247(10) Uani 1 1 d .
H4A H 0.7735 0.2740 0.4247 0.037 Uiso 1 1 calc R
H4B H 0.8244 0.4056 0.4564 0.037 Uiso 1 1 calc R
H4C H 0.7861 0.3636 0.3782 0.037 Uiso 1 1 calc R
C5 C 0.5923(4) 0.4788(3) 0.4275(2) 0.0216(9) Uani 1 1 d .
H5A H 0.6129 0.5038 0.3868 0.032 Uiso 1 1 calc R
H5B H 0.6563 0.5309 0.4650 0.032 Uiso 1 1 calc R
H5C H 0.5064 0.4775 0.4325 0.032 Uiso 1 1 calc R
C6 C 0.5588(4) 0.3058(4) 0.50714(19) 0.0222(9) Uani 1 1 d .
H6A H 0.4716 0.3028 0.5103 0.033 Uiso 1 1 calc R
H6B H 0.6213 0.3662 0.5418 0.033 Uiso 1 1 calc R
H6C H 0.5650 0.2337 0.5124 0.033 Uiso 1 1 calc R
C7 C 0.4928(4) -0.0348(3) 0.1246(2) 0.0192(9) Uani 1 1 d .
H7A H 0.4385 -0.0729 0.1538 0.029 Uiso 1 1 calc R
H7B H 0.5617 -0.0641 0.1208 0.029 Uiso 1 1 calc R
H7C H 0.4403 -0.0486 0.0811 0.029 Uiso 1 1 calc R
C8 C 0.6843(4) 0.1830(4) 0.1064(2) 0.0214(9) Uani 1 1 d .
H8A H 0.6386 0.1684 0.0611 0.032 Uiso 1 1 calc R
H8B H 0.7492 0.1484 0.1074 0.032 Uiso 1 1 calc R
H8C H 0.7267 0.2645 0.1228 0.032 Uiso 1 1 calc R
C9 C 0.6653(4) 0.1430(4) 0.24247(19) 0.0191(9) Uani 1 1 d .
H9A H 0.7423 0.2119 0.2496 0.029 Uiso 1 1 calc R
H9B H 0.6913 0.0785 0.2447 0.029 Uiso 1 1 calc R
H9C H 0.6143 0.1499 0.2765 0.029 Uiso 1 1 calc R
C10 C 0.4972(4) 0.3240(4) 0.0578(2) 0.0222(9) Uani 1 1 d .
H10A H 0.5456 0.3880 0.0940 0.033 Uiso 1 1 calc R
H10B H 0.4477 0.3478 0.0252 0.033 Uiso 1 1 calc R
H10C H 0.5573 0.2967 0.0371 0.033 Uiso 1 1 calc R
C11 C 0.3234(4) 0.0847(4) 0.01868(19) 0.0242(9) Uani 1 1 d .
H11A H 0.3968 0.0693 0.0049 0.036 Uiso 1 1 calc R
H11B H 0.2764 0.1027 -0.0179 0.036 Uiso 1 1 calc R
H11C H 0.2657 0.0180 0.0316 0.036 Uiso 1 1 calc R
C12 C 0.2406(4) 0.2459(4) 0.1035(2) 0.0190(8) Uani 1 1 d .
H12A H 0.1703 0.1797 0.1095 0.029 Uiso 1 1 calc R
H12B H 0.2121 0.2723 0.0651 0.029 Uiso 1 1 calc R
H12C H 0.2650 0.3059 0.1427 0.029 Uiso 1 1 calc R
C13 C 0.2318(4) 0.3292(4) 0.38759(19) 0.0204(9) Uani 1 1 d .
H13A H 0.2771 0.2878 0.4093 0.031 Uiso 1 1 calc R
H13B H 0.1828 0.3553 0.4175 0.031 Uiso 1 1 calc R
H13C H 0.2946 0.3942 0.3757 0.031 Uiso 1 1 calc R
C14 C 0.0485(4) 0.3212(4) 0.2659(2) 0.0241(9) Uani 1 1 d .
H14A H 0.1147 0.3702 0.2459 0.036 Uiso 1 1 calc R
H14B H 0.0190 0.3674 0.2968 0.036 Uiso 1 1 calc R
H14C H -0.0245 0.2715 0.2316 0.036 Uiso 1 1 calc R
C15 C -0.0176(4) 0.1391(4) 0.3451(2) 0.0201(9) Uani 1 1 d .
H15A H -0.0857 0.0884 0.3088 0.030 Uiso 1 1 calc R
H15B H -0.0526 0.1851 0.3728 0.030 Uiso 1 1 calc R
H15C H 0.0151 0.0947 0.3715 0.030 Uiso 1 1 calc R
C17 C -0.0591(4) 0.0516(4) 0.16505(19) 0.0194(9) Uani 1 1 d .
H17A H -0.1155 0.0634 0.1952 0.029 Uiso 1 1 calc R
H17B H -0.1067 -0.0167 0.1315 0.029 Uiso 1 1 calc R
H17C H -0.0298 0.1164 0.1439 0.029 Uiso 1 1 calc R
C18 C 0.1536(4) -0.0292(3) 0.1471(2) 0.0185(8) Uani 1 1 d .
H18A H 0.2406 0.0227 0.1464 0.028 Uiso 1 1 calc R
H18B H 0.0984 -0.0439 0.1042 0.028 Uiso 1 1 calc R
H18C H 0.1573 -0.1001 0.1566 0.028 Uiso 1 1 calc R
C19 C 0.7772(4) 0.6615(4) 0.10456(19) 0.0227(9) Uani 1 1 d .
H19A H 0.8429 0.7330 0.1000 0.027 Uiso 1 1 calc R
H19B H 0.7090 0.6334 0.0647 0.027 Uiso 1 1 calc R
C20 C 0.8378(4) 0.5766(4) 0.1122(2) 0.0222(9) Uani 1 1 d .
H20A H 0.7746 0.5081 0.1217 0.027 Uiso 1 1 calc R
H20B H 0.8664 0.5551 0.0711 0.027 Uiso 1 1 calc R
C21 C 1.0176(4) 0.5554(4) 0.1718(2) 0.0217(9) Uani 1 1 d .
H21A H 1.0513 0.5420 0.1311 0.026 Uiso 1 1 calc R
H21B H 0.9615 0.4818 0.1793 0.026 Uiso 1 1 calc R
C22 C 1.1264(4) 0.6126(4) 0.22861(19) 0.0211(9) Uani 1 1 d .
H22A H 1.1840 0.5697 0.2311 0.025 Uiso 1 1 calc R
H22B H 1.1773 0.6893 0.2231 0.025 Uiso 1 1 calc R
C23 C 1.1718(4) 0.6644(4) 0.3446(2) 0.0298(11) Uani 1 1 d .
H23A H 1.2273 0.7424 0.3437 0.036 Uiso 1 1 calc R
H23B H 1.2265 0.6188 0.3467 0.036 Uiso 1 1 calc R
C24 C 1.1076(5) 0.6633(5) 0.4036(2) 0.0351(12) Uani 1 1 d .
H24A H 1.0484 0.5859 0.4032 0.042 Uiso 1 1 calc R
H24B H 1.1732 0.6897 0.4444 0.042 Uiso 1 1 calc R
C25 C 0.9804(6) 0.7459(6) 0.4578(2) 0.0449(15) Uani 1 1 d .
H25A H 1.0481 0.7748 0.4979 0.054 Uiso 1 1 calc R
H25B H 0.9191 0.6711 0.4609 0.054 Uiso 1 1 calc R
C26 C 0.9110(5) 0.8254(5) 0.4524(2) 0.0425(14) Uani 1 1 d .
H26A H 0.8769 0.8384 0.4930 0.051 Uiso 1 1 calc R
H26B H 0.9712 0.8988 0.4466 0.051 Uiso 1 1 calc R
C27 C 0.7321(4) 0.8450(4) 0.3922(2) 0.0250(10) Uani 1 1 d .
H27A H 0.7867 0.9216 0.3883 0.030 Uiso 1 1 calc R
H27B H 0.6934 0.8514 0.4319 0.030 Uiso 1 1 calc R
C28 C 0.6280(4) 0.7905(4) 0.3325(2) 0.0231(9) Uani 1 1 d .
H28A H 0.5790 0.7112 0.3341 0.028 Uiso 1 1 calc R
H28B H 0.5674 0.8306 0.3306 0.028 Uiso 1 1 calc R
C29 C 0.5950(4) 0.7612(3) 0.21656(19) 0.0175(8) Uani 1 1 d .
H29A H 0.5490 0.8139 0.2149 0.021 Uiso 1 1 calc R
H29B H 0.5307 0.6849 0.2142 0.021 Uiso 1 1 calc R
C30 C 0.6652(4) 0.7608(4) 0.15967(19) 0.0201(9) Uani 1 1 d .
H30A H 0.6040 0.7417 0.1177 0.024 Uiso 1 1 calc R
H30B H 0.7321 0.8362 0.1631 0.024 Uiso 1 1 calc R
C31 C 0.0418(4) 0.6874(4) -0.0190(2) 0.0280(10) Uani 1 1 d .
H31A H 0.0733 0.6823 -0.0605 0.042 Uiso 1 1 calc R
H31B H 0.0070 0.7473 -0.0145 0.042 Uiso 1 1 calc R
H31C H -0.0263 0.6155 -0.0186 0.042 Uiso 1 1 calc R
C32 C 0.1502(4) 0.7134(4) 0.0370(2) 0.0216(9) Uani 1 1 d .
H32A H 0.2220 0.7830 0.0350 0.026 Uiso 1 1 calc R
H32B H 0.1209 0.7254 0.0792 0.026 Uiso 1 1 calc R
C33 C 0.3044(4) 0.6449(3) 0.08059(19) 0.0178(8) Uani 1 1 d .
H33A H 0.2873 0.6647 0.1251 0.021 Uiso 1 1 calc R
H33B H 0.3767 0.7094 0.0732 0.021 Uiso 1 1 calc R
C34 C 0.3390(5) 0.5423(4) 0.0751(2) 0.0298(10) Uani 1 1 d .
H34A H 0.2680 0.4794 0.0838 0.045 Uiso 1 1 calc R
H34B H 0.4171 0.5579 0.1073 0.045 Uiso 1 1 calc R
H34C H 0.3546 0.5225 0.0307 0.045 Uiso 1 1 calc R
K1 K 0.85373(8) 0.67271(7) 0.28307(4) 0.01466(17) Uani 1 1 d .
N1 N 0.4877(3) 0.2285(3) 0.35915(15) 0.0120(6) Uani 1 1 d .
N2 N 0.4476(3) 0.1787(3) 0.16224(14) 0.0115(6) Uani 1 1 d .
N3 N 0.1926(3) 0.1637(3) 0.26208(14) 0.0109(6) Uani 1 1 d .
O1 O 0.7233(3) 0.6795(2) 0.16149(13) 0.0182(6) Uani 1 1 d .
O2 O 0.9454(3) 0.6262(2) 0.16510(13) 0.0177(6) Uani 1 1 d .
O3 O 1.0747(3) 0.6188(2) 0.28735(13) 0.0204(6) Uani 1 1 d .
O4 O 1.0372(3) 0.7360(3) 0.40117(14) 0.0266(7) Uani 1 1 d .
O5 O 0.8083(3) 0.7779(3) 0.39771(14) 0.0248(7) Uani 1 1 d .
O6 O 0.6874(3) 0.7956(2) 0.27634(13) 0.0186(6) Uani 1 1 d .
O7 O 0.1932(3) 0.6217(2) 0.03295(14) 0.0198(6) Uani 1 1 d .
S1 S 0.65950(9) 0.41878(9) 0.26840(5) 0.0185(2) Uani 1 1 d .
S2 S 0.52135(10) 0.45893(9) 0.21520(5) 0.0195(2) Uani 1 1 d .
S3 S 0.38740(10) 0.46565(8) 0.27336(5) 0.0203(2) Uani 1 1 d .
Si1 Si 0.43763(11) 0.09181(9) 0.37126(5) 0.0150(2) Uani 1 1 d .
Si2 Si 0.59479(10) 0.33399(10) 0.42384(5) 0.0158(2) Uani 1 1 d .
Si3 Si 0.56594(10) 0.12134(9) 0.15962(5) 0.0128(2) Uani 1 1 d .
Si4 Si 0.38344(10) 0.20736(9) 0.09054(5) 0.0139(2) Uani 1 1 d .
Si5 Si 0.11806(10) 0.23390(9) 0.31116(5) 0.0143(2) Uani 1 1 d .
Si6 Si 0.08515(10) 0.03563(9) 0.21253(5) 0.0125(2) Uani 1 1 d .
U1 U 0.408408(12) 0.257462(11) 0.259224(6) 0.00936(5) Uani 1 1 d .
C50 C 0.0220(4) -0.0791(3) 0.2588(2) 0.0193(9) Uani 1 1 d D
H50A H -0.052(2) -0.096(3) 0.2741(17) 0.017(11) Uiso 1 1 d D
H50B H -0.003(4) -0.133(3) 0.2210(13) 0.052(17) Uiso 1 1 d D
H50C H 0.070(4) -0.105(4) 0.2842(18) 0.08(2) Uiso 1 1 d D
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'
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'
S S 0.1246 0.1234 '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'
U U -9.6767 9.6646 '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'
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
Si1 C1 H1A 109.5 . .
Si1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Si1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Si1 C2 H2A 109.5 . .
Si1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Si1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Si1 C3 H3A 109.5 . .
Si1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Si1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si2 C4 H4A 109.5 . .
Si2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Si2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si2 C5 H5A 109.5 . .
Si2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Si2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si2 C6 H6A 109.5 . .
Si2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si3 C7 H7A 109.5 . .
Si3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si3 C8 H8A 109.5 . .
Si3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si3 C9 H9A 109.5 . .
Si3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si4 C10 H10A 109.5 . .
Si4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si4 C11 H11A 109.5 . .
Si4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Si4 C12 H12A 109.5 . .
Si4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si5 C13 H13A 109.5 . .
Si5 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si5 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si5 C14 H14A 109.5 . .
Si5 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si5 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si5 C15 H15A 109.5 . .
Si5 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si5 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si6 C17 H17A 109.5 . .
Si6 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Si6 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
Si6 C18 H18A 109.5 . .
Si6 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
Si6 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O1 C19 C20 108.2(3) . .
O1 C19 H19A 110.1 . .
C20 C19 H19A 110.1 . .
O1 C19 H19B 110.1 . .
C20 C19 H19B 110.1 . .
H19A C19 H19B 108.4 . .
O2 C20 C19 108.0(3) . .
O2 C20 H20A 110.1 . .
C19 C20 H20A 110.1 . .
O2 C20 H20B 110.1 . .
C19 C20 H20B 110.1 . .
H20A C20 H20B 108.4 . .
O2 C21 C22 108.3(3) . .
O2 C21 H21A 110.0 . .
C22 C21 H21A 110.0 . .
O2 C21 H21B 110.0 . .
C22 C21 H21B 110.0 . .
H21A C21 H21B 108.4 . .
O3 C22 C21 108.6(3) . .
O3 C22 H22A 110.0 . .
C21 C22 H22A 110.0 . .
O3 C22 H22B 110.0 . .
C21 C22 H22B 110.0 . .
H22A C22 H22B 108.3 . .
O3 C23 C24 108.3(4) . .
O3 C23 H23A 110.0 . .
C24 C23 H23A 110.0 . .
O3 C23 H23B 110.0 . .
C24 C23 H23B 110.0 . .
H23A C23 H23B 108.4 . .
O4 C24 C23 108.3(4) . .
O4 C24 H24A 110.0 . .
C23 C24 H24A 110.0 . .
O4 C24 H24B 110.0 . .
C23 C24 H24B 110.0 . .
H24A C24 H24B 108.4 . .
O4 C25 C26 108.7(4) . .
O4 C25 H25A 110.0 . .
C26 C25 H25A 110.0 . .
O4 C25 H25B 110.0 . .
C26 C25 H25B 110.0 . .
H25A C25 H25B 108.3 . .
O5 C26 C25 108.8(4) . .
O5 C26 H26A 109.9 . .
C25 C26 H26A 109.9 . .
O5 C26 H26B 109.9 . .
C25 C26 H26B 109.9 . .
H26A C26 H26B 108.3 . .
O5 C27 C28 108.7(3) . .
O5 C27 H27A 110.0 . .
C28 C27 H27A 110.0 . .
O5 C27 H27B 110.0 . .
C28 C27 H27B 110.0 . .
H27A C27 H27B 108.3 . .
O6 C28 C27 107.9(3) . .
O6 C28 H28A 110.1 . .
C27 C28 H28A 110.1 . .
O6 C28 H28B 110.1 . .
C27 C28 H28B 110.1 . .
H28A C28 H28B 108.4 . .
O6 C29 C30 108.4(3) . .
O6 C29 H29A 110.0 . .
C30 C29 H29A 110.0 . .
O6 C29 H29B 110.0 . .
C30 C29 H29B 110.0 . .
H29A C29 H29B 108.4 . .
O1 C30 C29 108.3(3) . .
O1 C30 H30A 110.0 . .
C29 C30 H30A 110.0 . .
O1 C30 H30B 110.0 . .
C29 C30 H30B 110.0 . .
H30A C30 H30B 108.4 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O7 C32 C31 109.0(3) . .
O7 C32 H32A 109.9 . .
C31 C32 H32A 109.9 . .
O7 C32 H32B 109.9 . .
C31 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
O7 C33 C34 108.7(3) . .
O7 C33 H33A 109.9 . .
C34 C33 H33A 109.9 . .
O7 C33 H33B 109.9 . .
C34 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O5 K1 O3 119.21(9) . .
O5 K1 O1 119.05(9) . .
O3 K1 O1 119.30(8) . .
O5 K1 O4 60.00(9) . .
O3 K1 O4 59.31(8) . .
O1 K1 O4 161.35(10) . .
O5 K1 O6 60.01(9) . .
O3 K1 O6 161.63(9) . .
O1 K1 O6 59.13(8) . .
O4 K1 O6 115.55(8) . .
O5 K1 O2 164.23(9) . .
O3 K1 O2 59.80(8) . .
O1 K1 O2 59.50(8) . .
O4 K1 O2 115.68(9) . .
O6 K1 O2 115.33(8) . .
O5 K1 S1 101.72(7) . .
O3 K1 S1 94.74(7) . .
O1 K1 S1 89.08(6) . .
O4 K1 S1 109.51(8) . .
O6 K1 S1 103.42(7) . .
O2 K1 S1 94.01(6) . .
O5 K1 C50 88.46(10) . 1_665
O3 K1 C50 89.05(10) . 1_665
O1 K1 C50 76.95(10) . 1_665
O4 K1 C50 84.41(11) . 1_665
O6 K1 C50 72.66(10) . 1_665
O2 K1 C50 75.86(9) . 1_665
S1 K1 C50 165.55(8) . 1_665
O5 K1 S2 99.55(7) . .
O3 K1 S2 122.65(7) . .
O1 K1 S2 60.70(6) . .
O4 K1 S2 137.29(7) . .
O6 K1 S2 73.86(6) . .
O2 K1 S2 92.95(6) . .
S1 K1 S2 33.32(3) . .
C50 K1 S2 135.35(9) 1_665 .
Si1 N1 Si2 117.25(19) . .
Si1 N1 U1 117.46(15) . .
Si2 N1 U1 125.30(17) . .
Si4 N2 Si3 118.51(16) . .
Si4 N2 U1 117.34(15) . .
Si3 N2 U1 122.42(16) . .
Si5 N3 Si6 113.53(17) . .
Si5 N3 U1 117.86(15) . .
Si6 N3 U1 128.06(15) . .
C30 O1 C19 112.6(3) . .
C30 O1 K1 118.3(2) . .
C19 O1 K1 118.1(2) . .
C20 O2 C21 112.0(3) . .
C20 O2 K1 108.5(2) . .
C21 O2 K1 110.8(2) . .
C23 O3 C22 112.5(3) . .
C23 O3 K1 118.8(2) . .
C22 O3 K1 117.5(2) . .
C25 O4 C24 111.9(4) . .
C25 O4 K1 112.0(3) . .
C24 O4 K1 112.1(2) . .
C26 O5 C27 112.0(3) . .
C26 O5 K1 118.0(2) . .
C27 O5 K1 118.1(2) . .
C28 O6 C29 112.0(3) . .
C28 O6 K1 108.6(2) . .
C29 O6 K1 114.4(2) . .
C33 O7 C32 112.2(3) . .
S2 S1 U1 68.23(4) . .
S2 S1 K1 88.18(5) . .
U1 S1 K1 151.24(4) . .
S1 S2 S3 107.78(6) . .
S1 S2 U1 69.05(4) . .
S3 S2 U1 66.77(4) . .
S1 S2 K1 58.50(4) . .
S3 S2 K1 113.94(5) . .
U1 S2 K1 125.12(4) . .
S2 S3 U1 69.79(4) . .
N1 Si1 C2 113.20(17) . .
N1 Si1 C1 114.98(19) . .
C2 Si1 C1 107.7(2) . .
N1 Si1 C3 110.52(17) . .
C2 Si1 C3 106.56(19) . .
C1 Si1 C3 103.16(19) . .
N1 Si1 U1 36.27(10) . .
C2 Si1 U1 112.69(15) . .
C1 Si1 U1 137.90(15) . .
C3 Si1 U1 76.69(13) . .
N1 Si2 C5 116.40(18) . .
N1 Si2 C4 110.04(17) . .
C5 Si2 C4 106.8(2) . .
N1 Si2 C6 112.21(18) . .
C5 Si2 C6 102.14(19) . .
C4 Si2 C6 108.7(2) . .
N2 Si3 C9 112.87(16) . .
N2 Si3 C8 113.26(18) . .
C9 Si3 C8 105.57(19) . .
N2 Si3 C7 111.10(17) . .
C9 Si3 C7 107.7(2) . .
C8 Si3 C7 105.84(18) . .
N2 Si4 C12 109.73(16) . .
N2 Si4 C11 113.96(19) . .
C12 Si4 C11 106.04(19) . .
N2 Si4 C10 115.76(18) . .
C12 Si4 C10 107.34(19) . .
C11 Si4 C10 103.31(19) . .
N2 Si4 U1 36.21(10) . .
C12 Si4 U1 76.33(13) . .
C11 Si4 U1 139.11(15) . .
C10 Si4 U1 115.07(14) . .
N3 Si5 C14 112.23(17) . .
N3 Si5 C13 112.34(17) . .
C14 Si5 C13 107.9(2) . .
N3 Si5 C15 114.68(17) . .
C14 Si5 C15 106.25(19) . .
C13 Si5 C15 102.76(18) . .
N3 Si6 C50 114.11(17) . .
N3 Si6 C18 115.16(16) . .
C50 Si6 C18 103.61(19) . .
N3 Si6 C17 112.06(17) . .
C50 Si6 C17 107.16(19) . .
C18 Si6 C17 103.77(18) . .
N2 U1 N1 121.76(11) . .
N2 U1 N3 107.28(10) . .
N1 U1 N3 95.83(11) . .
N2 U1 S3 120.01(8) . .
N1 U1 S3 110.69(8) . .
N3 U1 S3 93.45(8) . .
N2 U1 S2 82.65(8) . .
N1 U1 S2 122.41(8) . .
N3 U1 S2 128.12(8) . .
S3 U1 S2 43.44(3) . .
N2 U1 S1 83.42(8) . .
N1 U1 S1 85.65(8) . .
N3 U1 S1 166.00(8) . .
S3 U1 S1 73.10(3) . .
S2 U1 S1 42.72(3) . .
N2 U1 Si4 26.45(8) . .
N1 U1 Si4 148.21(7) . .
N3 U1 Si4 97.64(7) . .
S3 U1 Si4 97.10(3) . .
S2 U1 Si4 68.77(3) . .
S1 U1 Si4 88.07(3) . .
N2 U1 Si1 106.98(8) . .
N1 U1 Si1 26.28(8) . .
N3 U1 Si1 80.00(8) . .
S3 U1 Si1 132.19(3) . .
S2 U1 Si1 147.10(3) . .
S1 U1 Si1 105.94(3) . .
Si4 U1 Si1 130.67(3) . .
Si6 C50 K1 158.2(2) . 1_445
Si6 C50 H50A 125(3) . .
K1 C50 H50A 56(3) 1_445 .
Si6 C50 H50B 91(3) . .
K1 C50 H50B 68(3) 1_445 .
H50A C50 H50B 100.9(14) . .
Si6 C50 H50C 125(3) . .
K1 C50 H50C 69(3) 1_445 .
H50A C50 H50C 104.6(15) . .
H50B C50 H50C 101.1(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 Si1 1.882(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 Si1 1.870(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 Si1 1.893(4) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 Si2 1.881(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 Si2 1.874(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 Si2 1.896(4) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 Si3 1.886(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 Si3 1.881(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 Si3 1.873(4) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 Si4 1.887(4) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 Si4 1.883(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 Si4 1.878(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 Si5 1.884(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 Si5 1.879(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 Si5 1.887(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C17 Si6 1.889(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 Si6 1.881(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 O1 1.426(4) .
C19 C20 1.495(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O2 1.426(5) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 O2 1.430(5) .
C21 C22 1.491(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O3 1.426(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 O3 1.417(5) .
C23 C24 1.503(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 O4 1.427(6) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 O4 1.423(5) .
C25 C26 1.502(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O5 1.416(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 O5 1.423(5) .
C27 C28 1.499(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 O6 1.420(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 O6 1.430(5) .
C29 C30 1.507(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 O1 1.421(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.493(6) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 O7 1.423(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 O7 1.414(5) .
C33 C34 1.500(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
K1 O5 2.773(3) .
K1 O3 2.801(3) .
K1 O1 2.809(3) .
K1 O4 2.836(3) .
K1 O6 2.849(3) .
K1 O2 2.852(3) .
K1 S1 3.1963(13) .
K1 C50 3.262(4) 1_665
K1 S2 3.7467(14) .
N1 Si1 1.727(3) .
N1 Si2 1.752(3) .
N1 U1 2.307(3) .
N2 Si4 1.732(3) .
N2 Si3 1.737(3) .
N2 U1 2.297(3) .
N3 Si5 1.745(3) .
N3 Si6 1.756(3) .
N3 U1 2.321(3) .
S1 S2 2.0590(15) .
S1 U1 2.8345(10) .
S2 S3 2.0655(14) .
S2 U1 2.8188(10) .
S3 U1 2.7601(11) .
Si1 U1 3.4611(12) .
Si4 U1 3.4540(11) .
Si6 C50 1.871(4) .
C50 K1 3.262(4) 1_445
C50 H50A 0.893(10) .
C50 H50B 0.916(10) .
C50 H50C 0.890(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C29 H29B S2 0.99 2.89 3.699(4) 139.4
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
O1 C19 C20 O2 -66.8(4) . .
O2 C21 C22 O3 66.4(4) . .
O3 C23 C24 O4 -63.7(5) . .
O4 C25 C26 O5 64.2(6) . .
O5 C27 C28 O6 -66.6(4) . .
O6 C29 C30 O1 63.1(4) . .
C29 C30 O1 C19 171.9(3) . .
C29 C30 O1 K1 -44.6(4) . .
C20 C19 O1 C30 178.9(3) . .
C20 C19 O1 K1 35.3(4) . .
O5 K1 O1 C30 17.1(3) . .
O3 K1 O1 C30 -145.1(2) . .
O4 K1 O1 C30 -64.7(4) . .
O6 K1 O1 C30 13.8(2) . .
O2 K1 O1 C30 -144.8(3) . .
S1 K1 O1 C30 120.0(2) . .
C50 K1 O1 C30 -63.7(3) 1_665 .
S2 K1 O1 C30 101.7(2) . .
O5 K1 O1 C19 158.6(3) . .
O3 K1 O1 C19 -3.6(3) . .
O4 K1 O1 C19 76.8(4) . .
O6 K1 O1 C19 155.2(3) . .
O2 K1 O1 C19 -3.3(3) . .
S1 K1 O1 C19 -98.5(3) . .
C50 K1 O1 C19 77.8(3) 1_665 .
S2 K1 O1 C19 -116.8(3) . .
C19 C20 O2 C21 -174.0(3) . .
C19 C20 O2 K1 63.4(3) . .
C22 C21 O2 C20 -179.1(3) . .
C22 C21 O2 K1 -57.8(3) . .
O5 K1 O2 C20 -120.1(4) . .
O3 K1 O2 C20 148.9(3) . .
O1 K1 O2 C20 -30.8(2) . .
O4 K1 O2 C20 169.7(2) . .
O6 K1 O2 C20 -51.1(3) . .
S1 K1 O2 C20 55.8(3) . .
C50 K1 O2 C20 -113.8(3) 1_665 .
S2 K1 O2 C20 22.4(3) . .
O5 K1 O2 C21 116.6(4) . .
O3 K1 O2 C21 25.6(2) . .
O1 K1 O2 C21 -154.1(3) . .
O4 K1 O2 C21 46.4(3) . .
O6 K1 O2 C21 -174.4(2) . .
S1 K1 O2 C21 -67.5(2) . .
C50 K1 O2 C21 122.9(2) 1_665 .
S2 K1 O2 C21 -100.9(2) . .
C24 C23 O3 C22 -178.0(4) . .
C24 C23 O3 K1 39.1(5) . .
C21 C22 O3 C23 175.5(4) . .
C21 C22 O3 K1 -41.0(4) . .
O5 K1 O3 C23 -11.8(3) . .
O1 K1 O3 C23 150.4(3) . .
O4 K1 O3 C23 -8.1(3) . .
O6 K1 O3 C23 70.6(4) . .
O2 K1 O3 C23 150.1(3) . .
S1 K1 O3 C23 -118.0(3) . .
C50 K1 O3 C23 75.9(3) 1_665 .
S2 K1 O3 C23 -137.5(3) . .
O5 K1 O3 C22 -152.9(3) . .
O1 K1 O3 C22 9.2(3) . .
O4 K1 O3 C22 -149.3(3) . .
O6 K1 O3 C22 -70.6(4) . .
O2 K1 O3 C22 8.9(2) . .
S1 K1 O3 C22 100.8(3) . .
C50 K1 O3 C22 -65.2(3) 1_665 .
S2 K1 O3 C22 81.3(3) . .
C26 C25 O4 C24 178.7(4) . .
C26 C25 O4 K1 -54.4(5) . .
C23 C24 O4 C25 -176.0(4) . .
C23 C24 O4 K1 57.2(4) . .
O5 K1 O4 C25 23.5(3) . .
O3 K1 O4 C25 -152.8(4) . .
O1 K1 O4 C25 116.0(4) . .
O6 K1 O4 C25 47.2(4) . .
O2 K1 O4 C25 -173.7(3) . .
S1 K1 O4 C25 -69.1(3) . .
C50 K1 O4 C25 114.9(3) 1_665 .
S2 K1 O4 C25 -46.5(4) . .
O5 K1 O4 C24 150.2(3) . .
O3 K1 O4 C24 -26.1(3) . .
O1 K1 O4 C24 -117.3(4) . .
O6 K1 O4 C24 173.9(3) . .
O2 K1 O4 C24 -47.0(3) . .
S1 K1 O4 C24 57.7(3) . .
C50 K1 O4 C24 -118.3(3) 1_665 .
S2 K1 O4 C24 80.3(3) . .
C25 C26 O5 C27 175.8(4) . .
C25 C26 O5 K1 -41.9(5) . .
C28 C27 O5 C26 178.7(4) . .
C28 C27 O5 K1 36.4(4) . .
O3 K1 O5 C26 14.4(4) . .
O1 K1 O5 C26 -147.8(4) . .
O4 K1 O5 C26 10.8(4) . .
O6 K1 O5 C26 -144.5(4) . .
O2 K1 O5 C26 -67.5(5) . .
S1 K1 O5 C26 116.7(4) . .
C50 K1 O5 C26 -73.6(4) 1_665 .
S2 K1 O5 C26 150.5(4) . .
O3 K1 O5 C27 154.4(3) . .
O1 K1 O5 C27 -7.8(3) . .
O4 K1 O5 C27 150.8(3) . .
O6 K1 O5 C27 -4.4(3) . .
O2 K1 O5 C27 72.5(5) . .
S1 K1 O5 C27 -103.3(3) . .
C50 K1 O5 C27 66.4(3) 1_665 .
S2 K1 O5 C27 -69.5(3) . .
C27 C28 O6 C29 -171.1(3) . .
C27 C28 O6 K1 61.6(4) . .
C30 C29 O6 C28 -175.8(3) . .
C30 C29 O6 K1 -51.7(4) . .
O5 K1 O6 C28 -29.7(2) . .
O3 K1 O6 C28 -122.6(3) . .
O1 K1 O6 C28 146.9(3) . .
O4 K1 O6 C28 -53.5(3) . .
O2 K1 O6 C28 167.3(2) . .
S1 K1 O6 C28 66.2(2) . .
C50 K1 O6 C28 -128.2(3) 1_665 .
S2 K1 O6 C28 81.7(2) . .
O5 K1 O6 C29 -155.7(3) . .
O3 K1 O6 C29 111.4(3) . .
O1 K1 O6 C29 20.9(2) . .
O4 K1 O6 C29 -179.4(2) . .
O2 K1 O6 C29 41.4(3) . .
S1 K1 O6 C29 -59.7(2) . .
C50 K1 O6 C29 105.8(3) 1_665 .
S2 K1 O6 C29 -44.2(2) . .
C34 C33 O7 C32 177.2(3) . .
C31 C32 O7 C33 174.1(3) . .
O5 K1 S1 S2 89.59(8) . .
O3 K1 S1 S2 -149.26(7) . .
O1 K1 S1 S2 -29.93(7) . .
O4 K1 S1 S2 151.67(7) . .
O6 K1 S1 S2 27.97(7) . .
O2 K1 S1 S2 -89.27(7) . .
C50 K1 S1 S2 -44.5(3) 1_665 .
O5 K1 S1 U1 55.58(11) . .
O3 K1 S1 U1 176.74(9) . .
O1 K1 S1 U1 -63.93(10) . .
O4 K1 S1 U1 117.67(10) . .
O6 K1 S1 U1 -6.04(11) . .
O2 K1 S1 U1 -123.27(10) . .
C50 K1 S1 U1 -78.5(3) 1_665 .
S2 K1 S1 U1 -34.00(7) . .
U1 S1 S2 S3 55.50(5) . .
K1 S1 S2 S3 -107.66(5) . .
K1 S1 S2 U1 -163.16(3) . .
U1 S1 S2 K1 163.16(3) . .
O5 K1 S2 S1 -96.84(8) . .
O3 K1 S2 S1 37.23(8) . .
O1 K1 S2 S1 145.11(8) . .
O4 K1 S2 S1 -41.26(10) . .
O6 K1 S2 S1 -151.65(7) . .
O2 K1 S2 S1 92.81(7) . .
C50 K1 S2 S1 165.60(11) 1_665 .
O5 K1 S2 S3 0.04(9) . .
O3 K1 S2 S3 134.12(8) . .
O1 K1 S2 S3 -118.01(8) . .
O4 K1 S2 S3 55.62(11) . .
O6 K1 S2 S3 -54.77(8) . .
O2 K1 S2 S3 -170.31(8) . .
S1 K1 S2 S3 96.88(7) . .
C50 K1 S2 S3 -97.51(12) 1_665 .
O5 K1 S2 U1 -77.52(8) . .
O3 K1 S2 U1 56.55(8) . .
O1 K1 S2 U1 164.43(8) . .
O4 K1 S2 U1 -21.94(11) . .
O6 K1 S2 U1 -132.33(7) . .
O2 K1 S2 U1 112.13(7) . .
S1 K1 S2 U1 19.32(4) . .
C50 K1 S2 U1 -175.08(11) 1_665 .
S1 S2 S3 U1 -56.88(5) . .
K1 S2 S3 U1 -119.63(4) . .
Si2 N1 Si1 C2 82.8(2) . .
U1 N1 Si1 C2 -97.2(2) . .
Si2 N1 Si1 C1 -41.5(2) . .
U1 N1 Si1 C1 138.49(18) . .
Si2 N1 Si1 C3 -157.73(19) . .
U1 N1 Si1 C3 22.2(2) . .
Si2 N1 Si1 U1 -180.0(3) . .
Si1 N1 Si2 C5 -153.85(19) . .
U1 N1 Si2 C5 26.2(3) . .
Si1 N1 Si2 C4 84.5(2) . .
U1 N1 Si2 C4 -95.5(2) . .
Si1 N1 Si2 C6 -36.7(3) . .
U1 N1 Si2 C6 143.35(19) . .
Si4 N2 Si3 C9 159.3(2) . .
U1 N2 Si3 C9 -5.3(3) . .
Si4 N2 Si3 C8 39.4(3) . .
U1 N2 Si3 C8 -125.2(2) . .
Si4 N2 Si3 C7 -79.5(2) . .
U1 N2 Si3 C7 115.9(2) . .
Si3 N2 Si4 C12 170.8(2) . .
U1 N2 Si4 C12 -23.8(2) . .
Si3 N2 Si4 C11 52.1(3) . .
U1 N2 Si4 C11 -142.50(18) . .
Si3 N2 Si4 C10 -67.5(3) . .
U1 N2 Si4 C10 97.9(2) . .
Si3 N2 Si4 U1 -165.4(3) . .
Si6 N3 Si5 C14 -84.1(2) . .
U1 N3 Si5 C14 88.0(2) . .
Si6 N3 Si5 C13 154.1(2) . .
U1 N3 Si5 C13 -33.8(2) . .
Si6 N3 Si5 C15 37.2(3) . .
U1 N3 Si5 C15 -150.62(18) . .
Si5 N3 Si6 C50 -71.9(2) . .
U1 N3 Si6 C50 117.0(2) . .
Si5 N3 Si6 C18 168.4(2) . .
U1 N3 Si6 C18 -2.7(3) . .
Si5 N3 Si6 C17 50.1(2) . .
U1 N3 Si6 C17 -121.0(2) . .
Si4 N2 U1 N1 -179.68(14) . .
Si3 N2 U1 N1 -14.9(2) . .
Si4 N2 U1 N3 71.79(19) . .
Si3 N2 U1 N3 -123.43(18) . .
Si4 N2 U1 S3 -32.8(2) . .
Si3 N2 U1 S3 131.95(15) . .
Si4 N2 U1 S2 -55.92(16) . .
Si3 N2 U1 S2 108.86(18) . .
Si4 N2 U1 S1 -98.96(16) . .
Si3 N2 U1 S1 65.81(17) . .
Si3 N2 U1 Si4 164.8(3) . .
Si4 N2 U1 Si1 156.33(14) . .
Si3 N2 U1 Si1 -38.9(2) . .
Si1 N1 U1 N2 -61.4(2) . .
Si2 N1 U1 N2 118.51(18) . .
Si1 N1 U1 N3 53.04(17) . .
Si2 N1 U1 N3 -127.01(18) . .
Si1 N1 U1 S3 148.96(13) . .
Si2 N1 U1 S3 -31.1(2) . .
Si1 N1 U1 S2 -163.84(11) . .
Si2 N1 U1 S2 16.1(2) . .
Si1 N1 U1 S1 -140.94(16) . .
Si2 N1 U1 S1 39.01(17) . .
Si1 N1 U1 Si4 -61.7(2) . .
Si2 N1 U1 Si4 118.24(16) . .
Si2 N1 U1 Si1 179.9(3) . .
Si5 N3 U1 N2 -156.20(17) . .
Si6 N3 U1 N2 14.6(2) . .
Si5 N3 U1 N1 77.94(18) . .
Si6 N3 U1 N1 -111.2(2) . .
Si5 N3 U1 S3 -33.28(17) . .
Si6 N3 U1 S3 137.6(2) . .
Si5 N3 U1 S2 -62.0(2) . .
Si6 N3 U1 S2 108.87(19) . .
Si5 N3 U1 S1 -17.5(5) . .
Si6 N3 U1 S1 153.37(18) . .
Si5 N3 U1 Si4 -130.93(16) . .
Si6 N3 U1 Si4 39.9(2) . .
Si5 N3 U1 Si1 98.99(17) . .
Si6 N3 U1 Si1 -90.2(2) . .
S2 S3 U1 N2 -34.45(10) . .
S2 S3 U1 N1 115.76(9) . .
S2 S3 U1 N3 -146.68(8) . .
S2 S3 U1 S1 37.26(4) . .
S2 S3 U1 Si4 -48.53(4) . .
S2 S3 U1 Si1 133.70(4) . .
S1 S2 U1 N2 -88.25(9) . .
S3 S2 U1 N2 150.40(9) . .
K1 S2 U1 N2 -105.83(9) . .
S1 S2 U1 N1 34.90(10) . .
S3 S2 U1 N1 -86.45(10) . .
K1 S2 U1 N1 17.32(10) . .
S1 S2 U1 N3 165.53(9) . .
S3 S2 U1 N3 44.18(10) . .
K1 S2 U1 N3 147.94(9) . .
S1 S2 U1 S3 121.35(6) . .
K1 S2 U1 S3 103.77(6) . .
S3 S2 U1 S1 -121.35(6) . .
K1 S2 U1 S1 -17.58(4) . .
S1 S2 U1 Si4 -111.56(4) . .
S3 S2 U1 Si4 127.09(5) . .
K1 S2 U1 Si4 -129.15(4) . .
S1 S2 U1 Si1 21.79(7) . .
S3 S2 U1 Si1 -99.56(6) . .
K1 S2 U1 Si1 4.21(7) . .
S2 S1 U1 N2 86.27(9) . .
K1 S1 U1 N2 123.28(12) . .
S2 S1 U1 N1 -151.03(8) . .
K1 S1 U1 N1 -114.02(11) . .
S2 S1 U1 N3 -54.4(3) . .
K1 S1 U1 N3 -17.4(3) . .
S2 S1 U1 S3 -37.86(4) . .
K1 S1 U1 S3 -0.86(8) . .
K1 S1 U1 S2 37.01(7) . .
S2 S1 U1 Si4 60.15(4) . .
K1 S1 U1 Si4 97.16(8) . .
S2 S1 U1 Si1 -167.90(4) . .
K1 S1 U1 Si1 -130.89(8) . .
C12 Si4 U1 N2 157.0(2) . .
C11 Si4 U1 N2 58.2(3) . .
C10 Si4 U1 N2 -100.0(2) . .
N2 Si4 U1 N1 0.5(2) . .
C12 Si4 U1 N1 157.5(2) . .
C11 Si4 U1 N1 58.7(3) . .
C10 Si4 U1 N1 -99.5(2) . .
N2 Si4 U1 N3 -113.77(19) . .
C12 Si4 U1 N3 43.25(16) . .
C11 Si4 U1 N3 -55.6(2) . .
C10 Si4 U1 N3 146.24(17) . .
N2 Si4 U1 S3 151.77(18) . .
C12 Si4 U1 S3 -51.22(14) . .
C11 Si4 U1 S3 -150.0(2) . .
C10 Si4 U1 S3 51.78(16) . .
N2 Si4 U1 S2 118.21(18) . .
C12 Si4 U1 S2 -84.78(14) . .
C11 Si4 U1 S2 176.4(2) . .
C10 Si4 U1 S2 18.22(15) . .
N2 Si4 U1 S1 79.06(18) . .
C12 Si4 U1 S1 -123.92(14) . .
C11 Si4 U1 S1 137.3(2) . .
C10 Si4 U1 S1 -20.93(16) . .
N2 Si4 U1 Si1 -30.41(18) . .
C12 Si4 U1 Si1 126.60(14) . .
C11 Si4 U1 Si1 27.8(2) . .
C10 Si4 U1 Si1 -130.40(15) . .
N1 Si1 U1 N2 128.66(18) . .
C2 Si1 U1 N2 -132.60(17) . .
C1 Si1 U1 N2 65.0(2) . .
C3 Si1 U1 N2 -29.98(15) . .
C2 Si1 U1 N1 98.7(2) . .
C1 Si1 U1 N1 -63.7(3) . .
C3 Si1 U1 N1 -158.6(2) . .
N1 Si1 U1 N3 -126.18(18) . .
C2 Si1 U1 N3 -27.44(17) . .
C1 Si1 U1 N3 170.2(2) . .
C3 Si1 U1 N3 75.17(15) . .
N1 Si1 U1 S3 -40.62(17) . .
C2 Si1 U1 S3 58.11(16) . .
C1 Si1 U1 S3 -104.3(2) . .
C3 Si1 U1 S3 160.73(13) . .
N1 Si1 U1 S2 25.62(18) . .
C2 Si1 U1 S2 124.36(15) . .
C1 Si1 U1 S2 -38.0(2) . .
C3 Si1 U1 S2 -133.03(13) . .
N1 Si1 U1 S1 40.81(17) . .
C2 Si1 U1 S1 139.54(15) . .
C1 Si1 U1 S1 -22.9(2) . .
C3 Si1 U1 S1 -117.84(13) . .
N1 Si1 U1 Si4 142.30(17) . .
C2 Si1 U1 Si4 -118.97(15) . .
C1 Si1 U1 Si4 78.6(2) . .
C3 Si1 U1 Si4 -16.35(13) . .
N3 Si6 C50 K1 178.0(5) . 1_445
C18 Si6 C50 K1 -56.0(6) . 1_445
C17 Si6 C50 K1 53.3(6) . 1_445
