#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341489.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_4341489
loop_
_publ_author_name
'Smiles, Danil E.'
'Wu, Guang'
'Hayton, Trevor W.'
_publ_section_title
;
 Synthesis of terminal monochalcogenide and dichalcogenide complexes of
 uranium using polychalcogenides, [en](2-) (e = te, N = 2; e = se, N = 4),
 as chalcogen atom transfer reagents.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10240
_journal_page_last               10247
_journal_paper_doi               10.1021/ic501267f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C32 H83 K N3 O6.5 Si6 Te U'
_chemical_formula_weight         1187.28
_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                102.440(8)
_cell_angle_beta                 93.421(6)
_cell_angle_gamma                102.200(7)
_cell_formula_units_Z            8
_cell_length_a                   11.589(7)
_cell_length_b                   22.747(14)
_cell_length_c                   43.62(3)
_cell_measurement_temperature    100(2)
_cell_volume                     10908(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Omega scan'
_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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.1278
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            140939
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    3.745
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         6.663
_refine_diff_density_min         -8.717
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.645
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         46966
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.645
_refine_ls_R_factor_all          0.1924
_refine_ls_R_factor_gt           0.1425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2828
_refine_ls_wR_factor_ref         0.2998
_reflns_number_gt                31519
_reflns_number_total             46966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501267f_si_002.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        10907(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32 H83 K N3 O6.50 Si6 Te U'
_cod_database_code               4341489
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
C99A C -0.060(5) 0.008(2) 0.0281(9) 0.09(2) Uiso 0.50 1 d PD
C1 C 1.166(2) 0.8481(12) 0.5092(6) 0.047(3) Uani 1 1 d .
C2 C 0.964(2) 0.9028(12) 0.4854(6) 0.049(3) Uani 1 1 d .
H2A H 0.9452 0.8664 0.4677 0.073 Uiso 1 1 calc R
H2B H 1.0221 0.9358 0.4799 0.073 Uiso 1 1 calc R
H2C H 0.8913 0.9171 0.4900 0.073 Uiso 1 1 calc R
C3 C 1.092(2) 0.9559(12) 0.5505(7) 0.061(4) Uani 1 1 d .
H3A H 1.0293 0.9778 0.5563 0.091 Uiso 1 1 calc R
H3B H 1.1527 0.9817 0.5413 0.091 Uiso 1 1 calc R
H3C H 1.1283 0.9471 0.5694 0.091 Uiso 1 1 calc R
C4 C 0.752(2) 0.9110(13) 0.5420(6) 0.061(4) Uani 1 1 d .
H4A H 0.8137 0.9413 0.5356 0.092 Uiso 1 1 calc R
H4B H 0.7073 0.9327 0.5572 0.092 Uiso 1 1 calc R
H4C H 0.6979 0.8865 0.5234 0.092 Uiso 1 1 calc R
C5 C 0.704(3) 0.7970(13) 0.5675(8) 0.077(5) Uani 1 1 d .
H5A H 0.6514 0.7779 0.5479 0.115 Uiso 1 1 calc R
H5B H 0.6586 0.8147 0.5839 0.115 Uiso 1 1 calc R
H5C H 0.7385 0.7655 0.5744 0.115 Uiso 1 1 calc R
C6 C 0.895(2) 0.9005(11) 0.6014(6) 0.046(3) Uani 1 1 d .
H6A H 0.8455 0.9278 0.6113 0.069 Uiso 1 1 calc R
H6B H 0.9736 0.9252 0.6001 0.069 Uiso 1 1 calc R
H6C H 0.9021 0.8706 0.6141 0.069 Uiso 1 1 calc R
C7 C 1.158(3) 0.8133(15) 0.5901(6) 0.077(6) Uani 1 1 d .
H7A H 1.1655 0.8433 0.5768 0.115 Uiso 1 1 calc R
H7B H 1.2101 0.8311 0.6098 0.115 Uiso 1 1 calc R
H7C H 1.0751 0.8029 0.5948 0.115 Uiso 1 1 calc R
C8 C 1.208(3) 0.6955(18) 0.6007(7) 0.091(7) Uani 1 1 d .
H8A H 1.1378 0.6614 0.5974 0.136 Uiso 1 1 calc R
H8B H 1.2127 0.7228 0.6217 0.136 Uiso 1 1 calc R
H8C H 1.2797 0.6786 0.5993 0.136 Uiso 1 1 calc R
C9 C 1.357(3) 0.7666(16) 0.5576(7) 0.076(5) Uani 1 1 d .
H9A H 1.3847 0.7298 0.5478 0.114 Uiso 1 1 calc R
H9B H 1.4103 0.7897 0.5766 0.114 Uiso 1 1 calc R
H9C H 1.3563 0.7930 0.5425 0.114 Uiso 1 1 calc R
C10 C 1.1982(19) 0.5869(11) 0.5348(6) 0.042(3) Uani 1 1 d .
H10A H 1.2702 0.6122 0.5481 0.063 Uiso 1 1 calc R
H10B H 1.2181 0.5525 0.5200 0.063 Uiso 1 1 calc R
H10C H 1.1402 0.5706 0.5482 0.063 Uiso 1 1 calc R
C11 C 1.235(2) 0.6578(12) 0.4824(5) 0.046(3) Uani 1 1 d .
H11A H 1.2098 0.6899 0.4735 0.068 Uiso 1 1 calc R
H11B H 1.2314 0.6213 0.4654 0.068 Uiso 1 1 calc R
H11C H 1.3160 0.6736 0.4928 0.068 Uiso 1 1 calc R
C12 C 0.994(2) 0.5836(11) 0.4899(6) 0.048(3) Uani 1 1 d .
H12A H 0.9462 0.5645 0.5045 0.071 Uiso 1 1 calc R
H12B H 1.0137 0.5512 0.4737 0.071 Uiso 1 1 calc R
H12C H 0.9480 0.6072 0.4797 0.071 Uiso 1 1 calc R
C13 C 0.503(2) 0.5914(12) 0.5117(7) 0.059(4) Uani 1 1 d .
H13A H 0.5146 0.5545 0.5185 0.089 Uiso 1 1 calc R
H13B H 0.4371 0.5797 0.4948 0.089 Uiso 1 1 calc R
H13C H 0.4857 0.6212 0.5296 0.089 Uiso 1 1 calc R
C14 C 0.597(2) 0.6885(11) 0.4794(6) 0.046(3) Uani 1 1 d .
H14A H 0.5731 0.7187 0.4961 0.069 Uiso 1 1 calc R
H14B H 0.5295 0.6698 0.4630 0.069 Uiso 1 1 calc R
H14C H 0.6639 0.7094 0.4702 0.069 Uiso 1 1 calc R
C15 C 0.671(2) 0.5669(12) 0.4641(7) 0.059(4) Uani 1 1 d .
H15A H 0.7303 0.5862 0.4520 0.088 Uiso 1 1 calc R
H15B H 0.5978 0.5462 0.4502 0.088 Uiso 1 1 calc R
H15C H 0.7020 0.5364 0.4730 0.088 Uiso 1 1 calc R
C16 C 0.771(2) 0.5492(11) 0.5546(6) 0.050(3) Uani 1 1 d .
H16A H 0.7128 0.5236 0.5370 0.075 Uiso 1 1 calc R
H16B H 0.7548 0.5350 0.5739 0.075 Uiso 1 1 calc R
H16C H 0.8511 0.5460 0.5496 0.075 Uiso 1 1 calc R
C17 C 0.627(2) 0.6389(12) 0.5834(6) 0.049(3) Uani 1 1 d .
H17A H 0.6205 0.6820 0.5882 0.074 Uiso 1 1 calc R
H17B H 0.6380 0.6257 0.6031 0.074 Uiso 1 1 calc R
H17C H 0.5548 0.6126 0.5706 0.074 Uiso 1 1 calc R
C18 C 0.894(2) 0.6903(12) 0.5893(6) 0.049(3) Uani 1 1 d .
H18A H 0.9665 0.6747 0.5868 0.073 Uiso 1 1 calc R
H18B H 0.8761 0.6945 0.6112 0.073 Uiso 1 1 calc R
H18C H 0.9065 0.7308 0.5840 0.073 Uiso 1 1 calc R
C19 C 0.550(3) 0.6541(11) 0.3527(6) 0.056(4) Uani 1 1 d .
H19A H 0.4627 0.6396 0.3478 0.067 Uiso 1 1 calc R
H19B H 0.5673 0.6863 0.3727 0.067 Uiso 1 1 calc R
C20 C 0.597(2) 0.6783(13) 0.3289(7) 0.062(4) Uani 1 1 d .
H20A H 0.5579 0.7115 0.3256 0.074 Uiso 1 1 calc R
H20B H 0.5805 0.6455 0.3090 0.074 Uiso 1 1 calc R
C21 C 0.784(3) 0.7256(14) 0.3110(7) 0.068(4) Uani 1 1 d .
H21A H 0.7424 0.7548 0.3037 0.082 Uiso 1 1 calc R
H21B H 0.7816 0.6905 0.2928 0.082 Uiso 1 1 calc R
C22 C 0.906(3) 0.7566(13) 0.3228(7) 0.062(4) Uani 1 1 d .
H22A H 0.9092 0.7886 0.3424 0.074 Uiso 1 1 calc R
H22B H 0.9447 0.7770 0.3069 0.074 Uiso 1 1 calc R
C23 C 1.087(3) 0.7407(14) 0.3413(7) 0.068(4) Uani 1 1 d .
H23A H 1.0901 0.7685 0.3624 0.082 Uiso 1 1 calc R
H23B H 1.1251 0.7652 0.3269 0.082 Uiso 1 1 calc R
C24 C 1.148(3) 0.6888(14) 0.3436(7) 0.066(4) Uani 1 1 d .
H24A H 1.1374 0.6592 0.3228 0.080 Uiso 1 1 calc R
H24B H 1.2337 0.7057 0.3501 0.080 Uiso 1 1 calc R
C25 C 1.152(3) 0.6093(13) 0.3691(7) 0.068(4) Uani 1 1 d .
H25A H 1.2385 0.6260 0.3757 0.081 Uiso 1 1 calc R
H25B H 1.1425 0.5791 0.3485 0.081 Uiso 1 1 calc R
C26 C 1.097(2) 0.5783(14) 0.3932(7) 0.064(4) Uani 1 1 d .
H26A H 1.1438 0.5499 0.3990 0.077 Uiso 1 1 calc R
H26B H 1.0916 0.6094 0.4125 0.077 Uiso 1 1 calc R
C27 C 0.920(3) 0.5093(16) 0.4005(8) 0.077(5) Uani 1 1 d .
H27A H 0.9191 0.5373 0.4212 0.092 Uiso 1 1 calc R
H27B H 0.9632 0.4775 0.4039 0.092 Uiso 1 1 calc R
C28 C 0.795(3) 0.4789(15) 0.3853(8) 0.072(4) Uani 1 1 d .
H28A H 0.7953 0.4543 0.3636 0.087 Uiso 1 1 calc R
H28B H 0.7531 0.4512 0.3978 0.087 Uiso 1 1 calc R
C29 C 0.609(2) 0.5080(13) 0.3768(7) 0.063(4) Uani 1 1 d .
H29A H 0.5745 0.4858 0.3925 0.076 Uiso 1 1 calc R
H29B H 0.5902 0.4795 0.3556 0.076 Uiso 1 1 calc R
C30 C 0.559(2) 0.5657(12) 0.3774(6) 0.054(3) Uani 1 1 d .
H30A H 0.4713 0.5527 0.3722 0.065 Uiso 1 1 calc R
H30B H 0.5757 0.5928 0.3989 0.065 Uiso 1 1 calc R
C31 C 0.115(2) 0.6865(12) 0.2539(6) 0.047(3) Uani 1 1 d .
H31A H 0.1531 0.7292 0.2648 0.070 Uiso 1 1 calc R
H31B H 0.0699 0.6659 0.2685 0.070 Uiso 1 1 calc R
H31C H 0.0610 0.6865 0.2357 0.070 Uiso 1 1 calc R
C32 C 0.308(2) 0.6238(12) 0.2758(6) 0.049(3) Uani 1 1 d .
C33 C 0.150(2) 0.5674(12) 0.2129(7) 0.061(4) Uani 1 1 d .
H33A H 0.1018 0.5755 0.1956 0.091 Uiso 1 1 calc R
H33B H 0.0981 0.5435 0.2250 0.091 Uiso 1 1 calc R
H33C H 0.2070 0.5440 0.2040 0.091 Uiso 1 1 calc R
C34 C 0.493(2) 0.5979(13) 0.2166(6) 0.061(4) Uani 1 1 d .
H34A H 0.5247 0.6183 0.2385 0.092 Uiso 1 1 calc R
H34B H 0.5579 0.5863 0.2049 0.092 Uiso 1 1 calc R
H34C H 0.4319 0.5607 0.2161 0.092 Uiso 1 1 calc R
C35 C 0.551(3) 0.7081(13) 0.1871(8) 0.077(5) Uani 1 1 d .
H35A H 0.5199 0.7418 0.1814 0.115 Uiso 1 1 calc R
H35B H 0.5847 0.6870 0.1691 0.115 Uiso 1 1 calc R
H35C H 0.6120 0.7251 0.2051 0.115 Uiso 1 1 calc R
C36 C 0.346(2) 0.6045(11) 0.1584(6) 0.046(3) Uani 1 1 d .
H36A H 0.2986 0.5654 0.1612 0.069 Uiso 1 1 calc R
H36B H 0.4041 0.5960 0.1435 0.069 Uiso 1 1 calc R
H36C H 0.2941 0.6275 0.1501 0.069 Uiso 1 1 calc R
C37 C 0.626(3) 0.8530(15) 0.1569(6) 0.077(6) Uani 1 1 d .
H37A H 0.6834 0.8924 0.1591 0.115 Uiso 1 1 calc R
H37B H 0.5944 0.8362 0.1346 0.115 Uiso 1 1 calc R
H37C H 0.6649 0.8237 0.1644 0.115 Uiso 1 1 calc R
C38 C 0.371(3) 0.8147(18) 0.1572(7) 0.091(7) Uani 1 1 d .
H38A H 0.3827 0.8104 0.1349 0.136 Uiso 1 1 calc R
H38B H 0.3006 0.8317 0.1613 0.136 Uiso 1 1 calc R
H38C H 0.3583 0.7741 0.1623 0.136 Uiso 1 1 calc R
C39 C 0.485(3) 0.9462(15) 0.1808(7) 0.076(5) Uani 1 1 d .
H39A H 0.4006 0.9478 0.1804 0.114 Uiso 1 1 calc R
H39B H 0.5158 0.9574 0.1619 0.114 Uiso 1 1 calc R
H39C H 0.5296 0.9753 0.1997 0.114 Uiso 1 1 calc R
C40 C 0.6142(19) 0.9589(10) 0.2771(6) 0.042(3) Uani 1 1 d .
H40A H 0.5846 0.9882 0.2670 0.063 Uiso 1 1 calc R
H40B H 0.6905 0.9796 0.2897 0.063 Uiso 1 1 calc R
H40C H 0.5568 0.9438 0.2909 0.063 Uiso 1 1 calc R
C41 C 0.767(2) 0.9228(12) 0.2252(6) 0.046(3) Uani 1 1 d .
H41A H 0.7898 0.8886 0.2108 0.068 Uiso 1 1 calc R
H41B H 0.8343 0.9449 0.2411 0.068 Uiso 1 1 calc R
H41C H 0.7456 0.9513 0.2131 0.068 Uiso 1 1 calc R
C42 C 0.690(2) 0.8362(11) 0.2668(6) 0.048(3) Uani 1 1 d .
H42A H 0.6531 0.7934 0.2557 0.071 Uiso 1 1 calc R
H42B H 0.6682 0.8437 0.2885 0.071 Uiso 1 1 calc R
H42C H 0.7763 0.8432 0.2673 0.071 Uiso 1 1 calc R
C43 C 0.053(2) 0.8139(12) 0.1520(7) 0.059(4) Uani 1 1 d .
H43A H -0.0037 0.8406 0.1552 0.089 Uiso 1 1 calc R
H43B H 0.0263 0.7817 0.1325 0.089 Uiso 1 1 calc R
H43C H 0.1315 0.8388 0.1504 0.089 Uiso 1 1 calc R
C44 C 0.091(2) 0.6981(11) 0.1706(6) 0.046(3) Uani 1 1 d .
H44A H 0.1688 0.7033 0.1625 0.069 Uiso 1 1 calc R
H44B H 0.0291 0.6755 0.1533 0.069 Uiso 1 1 calc R
H44C H 0.0901 0.6747 0.1870 0.069 Uiso 1 1 calc R
C45 C -0.086(2) 0.7619(12) 0.2001(7) 0.059(4) Uani 1 1 d .
H45A H -0.0872 0.7409 0.2176 0.088 Uiso 1 1 calc R
H45B H -0.1431 0.7358 0.1824 0.088 Uiso 1 1 calc R
H45C H -0.1085 0.8015 0.2072 0.088 Uiso 1 1 calc R
C46 C 0.299(2) 0.9418(12) 0.2574(6) 0.050(3) Uani 1 1 d .
H46A H 0.3366 0.9238 0.2727 0.075 Uiso 1 1 calc R
H46B H 0.2874 0.9824 0.2682 0.075 Uiso 1 1 calc R
H46C H 0.3501 0.9467 0.2406 0.075 Uiso 1 1 calc R
C47 C 0.081(2) 0.9339(12) 0.2155(6) 0.049(3) Uani 1 1 d .
H47A H 0.1262 0.9384 0.1975 0.074 Uiso 1 1 calc R
H47B H 0.0823 0.9750 0.2285 0.074 Uiso 1 1 calc R
H47C H -0.0011 0.9119 0.2078 0.074 Uiso 1 1 calc R
C48 C 0.055(2) 0.8792(12) 0.2726(6) 0.049(3) Uani 1 1 d .
H48A H -0.0264 0.8583 0.2637 0.073 Uiso 1 1 calc R
H48B H 0.0561 0.9199 0.2860 0.073 Uiso 1 1 calc R
H48C H 0.0866 0.8542 0.2853 0.073 Uiso 1 1 calc R
C49 C 0.473(2) 1.0352(11) 0.3544(6) 0.056(4) Uani 1 1 d .
H49A H 0.4921 1.0527 0.3359 0.067 Uiso 1 1 calc R
H49B H 0.4860 1.0698 0.3733 0.067 Uiso 1 1 calc R
C50 C 0.346(2) 1.0012(13) 0.3496(7) 0.062(4) Uani 1 1 d .
H50A H 0.2963 1.0300 0.3457 0.074 Uiso 1 1 calc R
H50B H 0.3338 0.9676 0.3302 0.074 Uiso 1 1 calc R
C51 C 0.189(3) 0.9400(13) 0.3667(7) 0.068(4) Uani 1 1 d .
H51A H 0.1839 0.9062 0.3478 0.082 Uiso 1 1 calc R
H51B H 0.1343 0.9659 0.3620 0.082 Uiso 1 1 calc R
C52 C 0.149(3) 0.9122(13) 0.3946(6) 0.062(4) Uani 1 1 d .
H52A H 0.1573 0.9457 0.4139 0.074 Uiso 1 1 calc R
H52B H 0.0648 0.8898 0.3900 0.074 Uiso 1 1 calc R
C54 C 0.275(3) 0.8018(14) 0.4280(7) 0.066(4) Uani 1 1 d .
H54A H 0.2589 0.7827 0.4462 0.080 Uiso 1 1 calc R
H54B H 0.2481 0.7689 0.4084 0.080 Uiso 1 1 calc R
C55 C 0.462(3) 0.7800(14) 0.4324(8) 0.068(4) Uani 1 1 d .
H55A H 0.4344 0.7429 0.4148 0.081 Uiso 1 1 calc R
H55B H 0.4489 0.7672 0.4525 0.081 Uiso 1 1 calc R
C56 C 0.588(2) 0.8064(14) 0.4320(7) 0.064(4) Uani 1 1 d .
H56A H 0.6159 0.8408 0.4509 0.077 Uiso 1 1 calc R
H56B H 0.6331 0.7744 0.4335 0.077 Uiso 1 1 calc R
C57 C 0.741(3) 0.8576(16) 0.4069(8) 0.077(5) Uani 1 1 d .
H57A H 0.7894 0.8272 0.4080 0.092 Uiso 1 1 calc R
H57B H 0.7644 0.8920 0.4259 0.092 Uiso 1 1 calc R
C58 C 0.758(3) 0.8811(15) 0.3782(8) 0.072(4) Uani 1 1 d .
H58A H 0.8440 0.8923 0.3756 0.087 Uiso 1 1 calc R
H58B H 0.7167 0.8498 0.3592 0.087 Uiso 1 1 calc R
C59 C 0.738(2) 0.9648(13) 0.3583(7) 0.063(4) Uani 1 1 d .
H59A H 0.7123 0.9352 0.3376 0.076 Uiso 1 1 calc R
H59B H 0.8248 0.9815 0.3599 0.076 Uiso 1 1 calc R
C60 C 0.673(2) 1.0172(12) 0.3616(7) 0.054(3) Uani 1 1 d .
H60A H 0.6982 1.0462 0.3826 0.065 Uiso 1 1 calc R
H60B H 0.6930 1.0405 0.3452 0.065 Uiso 1 1 calc R
C61 C 0.453(2) 0.3288(11) 0.3315(6) 0.047(3) Uani 1 1 d .
H61A H 0.4794 0.3632 0.3214 0.070 Uiso 1 1 calc R
H61B H 0.4941 0.3391 0.3530 0.070 Uiso 1 1 calc R
H61C H 0.3674 0.3216 0.3324 0.070 Uiso 1 1 calc R
C62 C 0.646(2) 0.2792(12) 0.2972(6) 0.049(3) Uani 1 1 d .
H62A H 0.6763 0.2418 0.2909 0.073 Uiso 1 1 calc R
H62B H 0.6972 0.3072 0.3155 0.073 Uiso 1 1 calc R
H62C H 0.6455 0.2998 0.2797 0.073 Uiso 1 1 calc R
C63 C 0.491(2) 0.2079(13) 0.3388(7) 0.061(4) Uani 1 1 d .
H63A H 0.4093 0.1882 0.3410 0.091 Uiso 1 1 calc R
H63B H 0.5292 0.2344 0.3592 0.091 Uiso 1 1 calc R
H63C H 0.5353 0.1761 0.3318 0.091 Uiso 1 1 calc R
C64 C 0.480(2) 0.1053(13) 0.2703(7) 0.061(4) Uani 1 1 d .
H64A H 0.5570 0.1290 0.2818 0.092 Uiso 1 1 calc R
H64B H 0.4925 0.0694 0.2549 0.092 Uiso 1 1 calc R
H64C H 0.4270 0.0913 0.2852 0.092 Uiso 1 1 calc R
C65 C 0.510(3) 0.1766(13) 0.2181(8) 0.077(5) Uani 1 1 d .
H65A H 0.4713 0.1979 0.2048 0.115 Uiso 1 1 calc R
H65B H 0.5252 0.1387 0.2050 0.115 Uiso 1 1 calc R
H65C H 0.5862 0.2037 0.2285 0.115 Uiso 1 1 calc R
C66 C 0.271(2) 0.1052(11) 0.2277(6) 0.046(3) Uani 1 1 d .
H66A H 0.2109 0.1018 0.2426 0.069 Uiso 1 1 calc R
H66B H 0.2835 0.0641 0.2186 0.069 Uiso 1 1 calc R
H66C H 0.2431 0.1229 0.2108 0.069 Uiso 1 1 calc R
C67 C 0.176(3) 0.2169(15) 0.3330(6) 0.077(6) Uani 1 1 d .
H67A H 0.2507 0.2033 0.3301 0.115 Uiso 1 1 calc R
H67B H 0.1569 0.2175 0.3546 0.115 Uiso 1 1 calc R
H67C H 0.1860 0.2586 0.3292 0.115 Uiso 1 1 calc R
C68 C -0.084(3) 0.1648(18) 0.3250(7) 0.091(7) Uani 1 1 d .
H68A H -0.1034 0.2050 0.3260 0.136 Uiso 1 1 calc R
H68B H -0.0671 0.1599 0.3465 0.136 Uiso 1 1 calc R
H68C H -0.1517 0.1317 0.3140 0.136 Uiso 1 1 calc R
C69 C 0.063(3) 0.0774(15) 0.2979(7) 0.076(5) Uani 1 1 d .
H69A H 0.0166 0.0524 0.2781 0.114 Uiso 1 1 calc R
H69B H 0.0319 0.0612 0.3157 0.114 Uiso 1 1 calc R
H69C H 0.1463 0.0757 0.2973 0.114 Uiso 1 1 calc R
C70 C -0.2066(19) 0.1076(11) 0.2531(6) 0.042(3) Uani 1 1 d .
H70A H -0.1834 0.0775 0.2639 0.063 Uiso 1 1 calc R
H70B H -0.2654 0.0857 0.2350 0.063 Uiso 1 1 calc R
H70C H -0.2410 0.1364 0.2678 0.063 Uiso 1 1 calc R
C71 C -0.042(2) 0.0927(12) 0.2044(5) 0.046(3) Uani 1 1 d .
H71A H 0.0315 0.1103 0.1962 0.068 Uiso 1 1 calc R
H71B H -0.1082 0.0817 0.1877 0.068 Uiso 1 1 calc R
H71C H -0.0325 0.0557 0.2114 0.068 Uiso 1 1 calc R
C72 C -0.127(2) 0.2129(11) 0.2247(6) 0.048(3) Uani 1 1 d .
H72A H -0.1643 0.2359 0.2415 0.071 Uiso 1 1 calc R
H72B H -0.1863 0.1938 0.2063 0.071 Uiso 1 1 calc R
H72C H -0.0610 0.2413 0.2188 0.071 Uiso 1 1 calc R
C73 C 0.403(2) 0.4812(12) 0.2970(7) 0.059(4) Uani 1 1 d .
H73A H 0.3410 0.5027 0.3045 0.089 Uiso 1 1 calc R
H73B H 0.4608 0.5082 0.2878 0.089 Uiso 1 1 calc R
H73C H 0.4424 0.4705 0.3148 0.089 Uiso 1 1 calc R
C74 C 0.272(2) 0.4332(11) 0.2313(6) 0.046(3) Uani 1 1 d .
H74A H 0.2578 0.3990 0.2125 0.069 Uiso 1 1 calc R
H74B H 0.3306 0.4683 0.2277 0.069 Uiso 1 1 calc R
H74C H 0.1980 0.4456 0.2357 0.069 Uiso 1 1 calc R
C75 C 0.460(2) 0.3723(12) 0.2526(7) 0.059(4) Uani 1 1 d .
H75A H 0.5326 0.3946 0.2666 0.088 Uiso 1 1 calc R
H75B H 0.4713 0.3754 0.2309 0.088 Uiso 1 1 calc R
H75C H 0.4424 0.3287 0.2535 0.088 Uiso 1 1 calc R
C76 C -0.007(2) 0.3258(12) 0.3074(6) 0.050(3) Uani 1 1 d .
H76A H -0.0607 0.3138 0.2878 0.075 Uiso 1 1 calc R
H76B H -0.0482 0.3419 0.3251 0.075 Uiso 1 1 calc R
H76C H 0.0203 0.2896 0.3111 0.075 Uiso 1 1 calc R
C77 C 0.198(2) 0.4281(12) 0.3455(6) 0.049(3) Uani 1 1 d .
H77A H 0.2722 0.4575 0.3446 0.074 Uiso 1 1 calc R
H77B H 0.2150 0.3972 0.3566 0.074 Uiso 1 1 calc R
H77C H 0.1436 0.4503 0.3568 0.074 Uiso 1 1 calc R
C78 C 0.067(2) 0.4484(12) 0.2884(6) 0.049(3) Uani 1 1 d .
H78A H 0.1324 0.4763 0.2818 0.073 Uiso 1 1 calc R
H78B H 0.0311 0.4721 0.3051 0.073 Uiso 1 1 calc R
H78C H 0.0073 0.4280 0.2703 0.073 Uiso 1 1 calc R
C79 C -0.102(2) -0.0328(11) 0.1308(6) 0.056(4) Uani 1 1 d .
H79A H -0.0958 -0.0208 0.1541 0.067 Uiso 1 1 calc R
H79B H -0.1083 -0.0779 0.1242 0.067 Uiso 1 1 calc R
C80 C -0.212(2) -0.0165(12) 0.1164(7) 0.062(4) Uani 1 1 d .
H80A H -0.2180 -0.0285 0.0931 0.074 Uiso 1 1 calc R
H80B H -0.2845 -0.0390 0.1234 0.074 Uiso 1 1 calc R
C81 C -0.304(3) 0.0647(13) 0.1151(7) 0.068(4) Uani 1 1 d .
H81A H -0.3750 0.0443 0.1237 0.082 Uiso 1 1 calc R
H81B H -0.3168 0.0515 0.0917 0.082 Uiso 1 1 calc R
C82 C -0.283(3) 0.1359(12) 0.1260(7) 0.062(4) Uani 1 1 d .
H82A H -0.3552 0.1499 0.1209 0.074 Uiso 1 1 calc R
H82B H -0.2590 0.1498 0.1491 0.074 Uiso 1 1 calc R
C83 C -0.173(3) 0.2267(14) 0.1116(7) 0.068(4) Uani 1 1 d .
H83A H -0.1419 0.2501 0.1335 0.082 Uiso 1 1 calc R
H83B H -0.2495 0.2366 0.1060 0.082 Uiso 1 1 calc R
C84 C -0.084(3) 0.2431(14) 0.0886(7) 0.066(4) Uani 1 1 d .
H84A H -0.1102 0.2156 0.0673 0.080 Uiso 1 1 calc R
H84B H -0.0767 0.2865 0.0871 0.080 Uiso 1 1 calc R
C85 C 0.121(3) 0.2510(14) 0.0820(7) 0.068(4) Uani 1 1 d .
H85A H 0.1280 0.2942 0.0802 0.081 Uiso 1 1 calc R
H85B H 0.1025 0.2236 0.0605 0.081 Uiso 1 1 calc R
C86 C 0.238(2) 0.2441(14) 0.0978(7) 0.064(4) Uani 1 1 d .
H86A H 0.3055 0.2601 0.0868 0.077 Uiso 1 1 calc R
H86B H 0.2518 0.2676 0.1202 0.077 Uiso 1 1 calc R
C87 C 0.337(3) 0.1702(16) 0.1113(8) 0.077(5) Uani 1 1 d .
H87A H 0.4073 0.1904 0.1023 0.092 Uiso 1 1 calc R
H87B H 0.3460 0.1883 0.1343 0.092 Uiso 1 1 calc R
C88 C 0.327(3) 0.1030(15) 0.1049(8) 0.072(4) Uani 1 1 d .
H88A H 0.4020 0.0940 0.1122 0.087 Uiso 1 1 calc R
H88B H 0.3079 0.0844 0.0820 0.087 Uiso 1 1 calc R
C89 C 0.209(2) 0.0123(13) 0.1174(7) 0.063(4) Uani 1 1 d .
H89A H 0.2816 0.0012 0.1252 0.076 Uiso 1 1 calc R
H89B H 0.1918 -0.0068 0.0944 0.076 Uiso 1 1 calc R
C90 C 0.107(2) -0.0127(12) 0.1340(6) 0.054(3) Uani 1 1 d .
H90A H 0.0986 -0.0577 0.1317 0.065 Uiso 1 1 calc R
H90B H 0.1219 0.0078 0.1568 0.065 Uiso 1 1 calc R
C91 C 0.723(2) 0.4456(11) -0.0534(6) 0.047(3) Uani 1 1 d .
H91A H 0.6707 0.4610 -0.0384 0.070 Uiso 1 1 calc R
H91B H 0.7033 0.4540 -0.0740 0.070 Uiso 1 1 calc R
H91C H 0.8059 0.4665 -0.0456 0.070 Uiso 1 1 calc R
C92 C 0.809(2) 0.3343(12) -0.0862(6) 0.049(3) Uani 1 1 d .
H92A H 0.8786 0.3285 -0.0744 0.073 Uiso 1 1 calc R
H92B H 0.8339 0.3662 -0.0979 0.073 Uiso 1 1 calc R
H92C H 0.7695 0.2953 -0.1010 0.073 Uiso 1 1 calc R
C93 C 0.550(2) 0.3234(13) -0.0789(7) 0.061(4) Uani 1 1 d .
H93A H 0.5421 0.2789 -0.0870 0.091 Uiso 1 1 calc R
H93B H 0.5375 0.3425 -0.0965 0.091 Uiso 1 1 calc R
H93C H 0.4913 0.3302 -0.0641 0.091 Uiso 1 1 calc R
C94 C 0.890(2) 0.3070(12) 0.0211(7) 0.061(4) Uani 1 1 d .
H94A H 0.8247 0.2902 0.0322 0.092 Uiso 1 1 calc R
H94B H 0.9616 0.3254 0.0362 0.092 Uiso 1 1 calc R
H94C H 0.9061 0.2737 0.0047 0.092 Uiso 1 1 calc R
C95 C 0.846(3) 0.4369(13) 0.0337(8) 0.077(5) Uani 1 1 d .
H95A H 0.8393 0.4713 0.0241 0.115 Uiso 1 1 calc R
H95B H 0.9197 0.4484 0.0481 0.115 Uiso 1 1 calc R
H95C H 0.7780 0.4273 0.0455 0.115 Uiso 1 1 calc R
C96 C 0.979(2) 0.3931(11) -0.0178(6) 0.046(3) Uani 1 1 d .
H96A H 0.9871 0.3587 -0.0348 0.069 Uiso 1 1 calc R
H96B H 1.0507 0.4060 -0.0027 0.069 Uiso 1 1 calc R
H96C H 0.9686 0.4279 -0.0268 0.069 Uiso 1 1 calc R
C97 C 0.559(2) 0.0782(12) -0.0748(5) 0.046(4) Uani 1 1 d .
H97A H 0.5099 0.0455 -0.0667 0.070 Uiso 1 1 calc R
H97B H 0.6118 0.0605 -0.0889 0.070 Uiso 1 1 calc R
H97C H 0.5073 0.0968 -0.0865 0.070 Uiso 1 1 calc R
C98 C 0.756(2) 0.1043(12) -0.0212(6) 0.046(4) Uani 1 1 d .
H98A H 0.8083 0.1368 -0.0047 0.070 Uiso 1 1 calc R
H98B H 0.8046 0.0862 -0.0367 0.070 Uiso 1 1 calc R
H98C H 0.7128 0.0721 -0.0118 0.070 Uiso 1 1 calc R
C121 C 0.740(3) 0.1953(15) -0.0622(7) 0.076(5) Uani 1 1 d .
H99A H 0.6862 0.2137 -0.0735 0.114 Uiso 1 1 calc R
H99B H 0.7843 0.1733 -0.0774 0.114 Uiso 1 1 calc R
H99C H 0.7951 0.2280 -0.0465 0.114 Uiso 1 1 calc R
C100 C 0.4030(19) 0.0503(11) -0.0154(6) 0.042(3) Uani 1 1 d .
C101 C 0.565(2) 0.1257(12) 0.0441(5) 0.046(3) Uani 1 1 d .
H10G H 0.6366 0.1117 0.0382 0.068 Uiso 1 1 calc R
H10H H 0.5160 0.0959 0.0540 0.068 Uiso 1 1 calc R
H10I H 0.5873 0.1662 0.0590 0.068 Uiso 1 1 calc R
C102 C 0.344(2) 0.1631(12) 0.0195(6) 0.048(3) Uani 1 1 d .
H10J H 0.3677 0.2083 0.0265 0.071 Uiso 1 1 calc R
H10K H 0.3122 0.1457 0.0368 0.071 Uiso 1 1 calc R
H10L H 0.2833 0.1514 0.0013 0.071 Uiso 1 1 calc R
C103 C 0.127(2) 0.2268(12) -0.0289(7) 0.059(4) Uani 1 1 d .
H10M H 0.1418 0.2087 -0.0110 0.089 Uiso 1 1 calc R
H10N H 0.0683 0.1965 -0.0449 0.089 Uiso 1 1 calc R
H10O H 0.0965 0.2638 -0.0216 0.089 Uiso 1 1 calc R
C104 C 0.316(2) 0.1752(11) -0.0659(6) 0.046(3) Uani 1 1 d .
C105 C 0.228(2) 0.2790(12) -0.0813(6) 0.059(4) Uani 1 1 d .
H10S H 0.1942 0.3148 -0.0741 0.088 Uiso 1 1 calc R
H10T H 0.1697 0.2467 -0.0964 0.088 Uiso 1 1 calc R
H10U H 0.2993 0.2914 -0.0916 0.088 Uiso 1 1 calc R
C106 C 0.294(2) 0.4113(12) -0.0258(6) 0.050(3) Uani 1 1 d .
C107 C 0.277(2) 0.3666(12) 0.0365(6) 0.049(3) Uani 1 1 d .
C108 C 0.514(2) 0.4246(12) 0.0160(6) 0.049(3) Uani 1 1 d .
C109 C 1.028(3) 0.4688(11) 0.1183(6) 0.056(4) Uani 1 1 d .
H10D H 0.9950 0.4357 0.0992 0.067 Uiso 1 1 calc R
H10E H 1.1161 0.4773 0.1194 0.067 Uiso 1 1 calc R
C110 C 0.988(2) 0.5244(12) 0.1164(7) 0.062(4) Uani 1 1 d .
H11D H 1.0181 0.5565 0.1361 0.074 Uiso 1 1 calc R
H11E H 1.0216 0.5404 0.0986 0.074 Uiso 1 1 calc R
C111 C 0.817(3) 0.5622(13) 0.1097(7) 0.068(4) Uani 1 1 d .
H11F H 0.8582 0.5837 0.0945 0.082 Uiso 1 1 calc R
H11G H 0.8295 0.5917 0.1305 0.082 Uiso 1 1 calc R
C112 C 0.681(3) 0.5391(13) 0.0982(6) 0.062(4) Uani 1 1 d .
H11H H 0.6484 0.5744 0.0949 0.074 Uiso 1 1 calc R
H11I H 0.6692 0.5083 0.0777 0.074 Uiso 1 1 calc R
C113 C 0.499(3) 0.4800(15) 0.1088(7) 0.068(4) Uani 1 1 d .
H11J H 0.4977 0.4457 0.0904 0.082 Uiso 1 1 calc R
H11K H 0.4557 0.5089 0.1018 0.082 Uiso 1 1 calc R
C114 C 0.437(3) 0.4550(14) 0.1336(7) 0.066(4) Uani 1 1 d .
H11L H 0.4428 0.4884 0.1528 0.080 Uiso 1 1 calc R
H11M H 0.3517 0.4373 0.1260 0.080 Uiso 1 1 calc R
C115 C 0.444(3) 0.3823(13) 0.1648(7) 0.068(4) Uani 1 1 d .
H11N H 0.3571 0.3656 0.1597 0.081 Uiso 1 1 calc R
H11O H 0.4584 0.4139 0.1850 0.081 Uiso 1 1 calc R
C116 C 0.505(2) 0.3309(14) 0.1675(7) 0.064(4) Uani 1 1 d .
H11P H 0.4651 0.3059 0.1815 0.077 Uiso 1 1 calc R
H11Q H 0.5040 0.3035 0.1465 0.077 Uiso 1 1 calc R
C117 C 0.683(2) 0.3200(16) 0.1912(8) 0.077(5) Uani 1 1 d .
H11R H 0.6808 0.2838 0.1737 0.092 Uiso 1 1 calc R
H11S H 0.6432 0.3050 0.2084 0.092 Uiso 1 1 calc R
C118 C 0.810(3) 0.3538(15) 0.2029(7) 0.072(4) Uani 1 1 d .
H11T H 0.8130 0.3940 0.2176 0.087 Uiso 1 1 calc R
H11U H 0.8506 0.3288 0.2139 0.087 Uiso 1 1 calc R
C119 C 0.991(2) 0.3876(13) 0.1828(7) 0.063(4) Uani 1 1 d .
H11V H 1.0280 0.3573 0.1906 0.076 Uiso 1 1 calc R
H11W H 1.0062 0.4262 0.1996 0.076 Uiso 1 1 calc R
C120 C 1.042(2) 0.4006(12) 0.1524(6) 0.054(3) Uani 1 1 d .
H12D H 1.1296 0.4137 0.1558 0.065 Uiso 1 1 calc R
H12E H 1.0189 0.3630 0.1349 0.065 Uiso 1 1 calc R
K1 K 0.8537(4) 0.6410(2) 0.37071(11) 0.0359(5) Uani 1 1 d .
K2 K 0.4565(4) 0.8915(2) 0.38112(11) 0.0359(5) Uani 1 1 d .
K4 K 0.7321(4) 0.4153(2) 0.13417(11) 0.0359(5) Uani 1 1 d .
K3 K 0.0317(4) 0.1321(2) 0.12769(11) 0.0359(5) Uani 1 1 d .
N1 N 0.9258(14) 0.8300(7) 0.5354(4) 0.0292(11) Uani 1 1 d .
N2 N 1.0991(14) 0.7033(7) 0.5362(4) 0.0292(11) Uani 1 1 d .
N3 N 0.7631(14) 0.6569(7) 0.5261(4) 0.0292(11) Uani 1 1 d .
N4 N 0.3338(14) 0.6877(7) 0.2217(4) 0.0292(11) Uani 1 1 d .
N5 N 0.5086(14) 0.8543(7) 0.2199(4) 0.0292(11) Uani 1 1 d .
N6 N 0.1693(14) 0.8174(7) 0.2186(4) 0.0292(11) Uani 1 1 d .
N7 N 0.3863(14) 0.2202(7) 0.2753(4) 0.0292(11) Uani 1 1 d .
N8 N 0.0511(14) 0.1817(7) 0.2677(4) 0.0292(11) Uani 1 1 d .
N9 N 0.2192(14) 0.3555(7) 0.2805(4) 0.0292(11) Uani 1 1 d .
N10 N 0.7149(14) 0.3395(7) -0.0225(4) 0.0292(11) Uani 1 1 d .
N11 N 0.5619(14) 0.1762(7) -0.0147(4) 0.0292(11) Uani 1 1 d .
N12 N 0.3808(14) 0.2981(7) -0.0197(4) 0.0292(11) Uani 1 1 d .
O1 O 0.6065(16) 0.5988(8) 0.3561(4) 0.057(2) Uani 1 1 d .
O2 O 0.7264(17) 0.7036(8) 0.3358(4) 0.059(2) Uani 1 1 d .
O3 O 0.9692(17) 0.7107(8) 0.3292(4) 0.054(2) Uani 1 1 d .
O4 O 1.0960(16) 0.6584(9) 0.3662(4) 0.058(2) Uani 1 1 d .
O5 O 0.9800(16) 0.5444(8) 0.3789(4) 0.057(2) Uani 1 1 d .
O6 O 0.7356(15) 0.5304(8) 0.3846(4) 0.053(2) Uani 1 1 d .
O7 O 0.5510(16) 0.9934(8) 0.3585(4) 0.057(2) Uani 1 1 d .
O8 O 0.3051(17) 0.9761(8) 0.3735(4) 0.059(2) Uani 1 1 d .
O9 O 0.2214(16) 0.8704(8) 0.3998(4) 0.054(2) Uani 1 1 d .
O10 O 0.3955(16) 0.8253(9) 0.4293(4) 0.058(2) Uani 1 1 d .
O11 O 0.6143(16) 0.8281(8) 0.4053(4) 0.057(2) Uani 1 1 d .
O12 O 0.7091(15) 0.9347(8) 0.3833(4) 0.053(2) Uani 1 1 d .
O13 O 0.0010(16) -0.0008(8) 0.1201(4) 0.057(2) Uani 1 1 d .
O14 O -0.2003(17) 0.0490(8) 0.1269(4) 0.059(2) Uani 1 1 d .
O15 O -0.1891(16) 0.1589(8) 0.1089(4) 0.054(2) Uani 1 1 d .
O16 O 0.0291(16) 0.2343(9) 0.1013(4) 0.058(2) Uani 1 1 d .
O17 O 0.2264(15) 0.1790(8) 0.0960(4) 0.057(2) Uani 1 1 d .
O18 O 0.2292(15) 0.0773(8) 0.1223(4) 0.053(2) Uani 1 1 d .
O19 O 0.9916(16) 0.4497(8) 0.1449(4) 0.057(2) Uani 1 1 d .
O20 O 0.8627(17) 0.5123(8) 0.1118(4) 0.059(2) Uani 1 1 d .
O21 O 0.6217(17) 0.5126(8) 0.1204(4) 0.054(2) Uani 1 1 d .
O22 O 0.4905(16) 0.4086(9) 0.1408(4) 0.058(2) Uani 1 1 d .
O23 O 0.6221(16) 0.3607(8) 0.1805(4) 0.057(2) Uani 1 1 d .
O24 O 0.8652(15) 0.3630(8) 0.1741(4) 0.053(2) Uani 1 1 d .
Si1 Si 1.0273(6) 0.8822(3) 0.52120(16) 0.0385(8) Uani 1 1 d .
Si2 Si 0.8234(5) 0.8583(3) 0.56072(16) 0.0346(7) Uani 1 1 d .
Si3 Si 1.1991(6) 0.7418(3) 0.56873(15) 0.0404(8) Uani 1 1 d .
Si4 Si 1.1324(5) 0.6361(3) 0.51194(14) 0.0309(7) Uani 1 1 d .
Si5 Si 0.6403(5) 0.6271(3) 0.49663(16) 0.0375(8) Uani 1 1 d .
Si6 Si 0.7597(5) 0.6316(3) 0.56057(15) 0.0346(7) Uani 1 1 d .
Si7 Si 0.2329(6) 0.6435(3) 0.23976(16) 0.0385(8) Uani 1 1 d .
Si8 Si 0.4276(5) 0.6522(3) 0.19790(16) 0.0346(7) Uani 1 1 d .
Si9 Si 0.4992(6) 0.8660(3) 0.18131(15) 0.0404(8) Uani 1 1 d .
Si10 Si 0.6350(5) 0.8909(3) 0.24548(14) 0.0309(7) Uani 1 1 d .
Si11 Si 0.0624(5) 0.7755(3) 0.18756(16) 0.0375(8) Uani 1 1 d .
Si12 Si 0.1503(5) 0.8891(3) 0.23975(15) 0.0346(7) Uani 1 1 d .
Si13 Si 0.4903(6) 0.2574(3) 0.30802(16) 0.0385(8) Uani 1 1 d .
Si14 Si 0.4122(5) 0.1562(3) 0.24881(16) 0.0346(7) Uani 1 1 d .
Si15 Si 0.0495(6) 0.1603(3) 0.30320(15) 0.0404(8) Uani 1 1 d .
Si16 Si -0.0717(5) 0.1519(3) 0.23902(14) 0.0309(7) Uani 1 1 d .
Si17 Si 0.3316(5) 0.4076(3) 0.26585(16) 0.0375(8) Uani 1 1 d .
Si18 Si 0.1270(5) 0.3881(3) 0.30389(15) 0.0346(7) Uani 1 1 d .
Si19 Si 0.7032(6) 0.3591(3) -0.05796(16) 0.0385(8) Uani 1 1 d .
Si20 Si 0.8491(5) 0.3681(3) 0.00239(16) 0.0346(7) Uani 1 1 d .
Si21 Si 0.6486(6) 0.1384(3) -0.04140(15) 0.0404(8) Uani 1 1 d .
Si22 Si 0.4778(5) 0.1320(3) 0.00775(14) 0.0309(7) Uani 1 1 d .
Si23 Si 0.2696(5) 0.2483(3) -0.04656(16) 0.0375(8) Uani 1 1 d .
Si24 Si 0.3654(5) 0.3704(3) 0.00089(15) 0.0346(7) Uani 1 1 d .
Te1A Te 0.92199(17) 0.71698(11) 0.45077(4) 0.0516(6) Uani 0.9005(19) 1 d P
Te2 Te 0.37963(13) 0.81639(6) 0.30219(3) 0.0281(3) Uani 1 1 d .
Te3 Te 0.19595(11) 0.24700(6) 0.19474(3) 0.0243(3) Uani 1 1 d .
Te4A Te 0.59753(12) 0.30952(7) 0.06379(3) 0.0235(3) Uani 0.9005(19) 1 d P
U1A U 0.92834(9) 0.72705(6) 0.51870(2) 0.0365(3) Uani 0.9005(19) 1 d P
U1B U 0.9485(9) 0.7447(6) 0.5072(2) 0.0365(3) Uani 0.0995(19) 1 d P
U2 U 0.34300(6) 0.79253(3) 0.234365(16) 0.01708(16) Uani 1 1 d .
U4A U 0.56204(8) 0.27749(5) -0.00433(2) 0.0171(2) Uani 0.9005(19) 1 d P
C53 C 0.203(3) 0.8508(15) 0.4286(7) 0.068(4) Uani 1 1 d .
H53A H 0.1173 0.8330 0.4293 0.082 Uiso 1 1 calc R
H53B H 0.2311 0.8858 0.4472 0.082 Uiso 1 1 calc R
O101 O 0.5000 0.0000 0.5000 0.16(2) Uiso 1 2 d S
O100 O 0.803(3) 0.5508(14) 0.2455(7) 0.132(10) Uiso 1 1 d D
C132 C 0.770(4) 0.5061(19) 0.2642(10) 0.137(17) Uiso 1 1 d D
C131 C 0.788(4) 0.524(2) 0.2118(8) 0.142(18) Uiso 1 1 d D
O102 O 0.0000 0.0000 0.0000 0.088(10) Uiso 1 2 d SD
C133 C 0.796(5) 0.540(3) 0.2993(11) 0.17(2) Uiso 1 1 d D
C134 C -0.052(4) 0.073(2) 0.0491(10) 0.134(16) Uiso 1 1 d D
C99B C 0.024(4) 0.0597(11) 0.0221(9) 0.052(13) Uiso 0.50 1 d PD
C130 C 0.817(5) 0.579(2) 0.1962(12) 0.150(19) Uiso 1 1 d D
C136 C 0.541(5) 0.019(3) 0.4480(14) 0.153(19) Uiso 1 1 d .
C135 C 0.521(7) 0.019(4) 0.480(2) 0.23(3) Uiso 1 1 d .
U4B U 0.5321(8) 0.2568(5) -0.0138(2) 0.0171(2) Uani 0.0995(19) 1 d P
Te4B Te 0.5668(11) 0.2659(7) 0.0546(3) 0.0235(3) Uani 0.0995(19) 1 d P
Te1B Te 0.9380(16) 0.7510(11) 0.4418(4) 0.0516(6) Uani 0.0995(19) 1 d P
U3 U 0.21743(6) 0.25311(3) 0.261566(17) 0.02026(17) Uani 1 1 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'
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'
Te Te -0.5308 1.6751 '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'
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
O102 C99A C134 121(3) . .
C20 C19 O1 109(2) . .
C19 C20 O2 112(2) . .
O2 C21 C22 109(2) . .
C21 C22 O3 109(2) . .
O3 C23 C24 105(2) . .
O4 C24 C23 108(2) . .
O4 C25 C26 108(2) . .
O5 C26 C25 106(2) . .
O5 C27 C28 107(2) . .
O6 C28 C27 106(3) . .
O6 C29 C30 106(2) . .
O1 C30 C29 112(2) . .
O7 C49 C50 111(2) . .
O8 C50 C49 116(2) . .
O8 C50 K2 53.3(12) . .
C49 C50 K2 83.8(15) . .
O8 C51 C52 111(2) . .
O9 C52 C51 110(2) . .
O10 C54 C53 113(3) . .
O10 C55 C56 109(2) . .
O11 C56 C55 114(2) . .
O11 C57 C58 108(2) . .
O12 C58 C57 104(2) . .
O12 C59 C60 107(2) . .
O7 C60 C59 110(2) . .
O13 C79 C80 109(2) . .
O14 C80 C79 108(2) . .
O14 C81 C82 106(2) . .
O15 C82 C81 104(2) . .
O15 C83 C84 106(2) . .
O16 C84 C83 106(2) . .
O16 C85 C86 108(2) . .
O17 C86 C85 107(2) . .
C88 C87 O17 106(3) . .
C87 C88 O18 107(2) . .
O18 C89 C90 111(2) . .
O13 C90 C89 108(2) . .
O19 C109 C110 110(2) . .
O20 C110 C109 111(2) . .
O20 C111 C112 109(2) . .
O21 C112 C111 110(2) . .
O21 C113 C114 112(2) . .
O22 C114 C113 109(2) . .
O22 C115 C116 108(2) . .
O23 C116 C115 105(2) . .
O23 C117 C118 109(3) . .
O24 C118 C117 105(2) . .
O24 C119 C120 105(2) . .
O19 C120 C119 106(2) . .
O4 K1 O6 117.8(5) . .
O4 K1 O1 161.7(5) . .
O6 K1 O1 59.7(5) . .
O4 K1 O2 116.9(6) . .
O6 K1 O2 119.6(6) . .
O1 K1 O2 60.3(6) . .
O4 K1 O3 57.9(5) . .
O6 K1 O3 152.5(5) . .
O1 K1 O3 114.9(5) . .
O2 K1 O3 59.2(5) . .
O4 K1 O5 59.4(5) . .
O6 K1 O5 58.4(5) . .
O1 K1 O5 114.6(5) . .
O2 K1 O5 155.2(5) . .
O3 K1 O5 109.9(5) . .
O4 K1 Te1B 84.7(5) . .
O6 K1 Te1B 107.6(5) . .
O1 K1 Te1B 113.6(5) . .
O2 K1 Te1B 101.0(5) . .
O3 K1 Te1B 99.2(5) . .
O5 K1 Te1B 102.9(5) . .
O4 K1 Te1A 88.1(4) . .
O6 K1 Te1A 92.8(4) . .
O1 K1 Te1A 109.9(4) . .
O2 K1 Te1A 112.7(4) . .
O3 K1 Te1A 113.4(4) . .
O5 K1 Te1A 92.0(4) . .
Te1B K1 Te1A 15.3(4) . .
O7 K2 O11 118.5(6) . .
O7 K2 O9 121.9(5) . .
O11 K2 O9 116.5(5) . .
O7 K2 O12 59.2(5) . .
O11 K2 O12 59.4(5) . .
O9 K2 O12 161.4(5) . .
O7 K2 O10 155.1(6) . .
O11 K2 O10 58.5(5) . .
O9 K2 O10 58.7(5) . .
O12 K2 O10 111.7(5) . .
O7 K2 O8 62.0(5) . .
O11 K2 O8 164.7(5) . .
O9 K2 O8 60.0(5) . .
O12 K2 O8 118.5(5) . .
O10 K2 O8 113.8(5) . .
O7 K2 Te2 85.1(4) . .
O11 K2 Te2 105.7(4) . .
O9 K2 Te2 97.0(4) . .
O12 K2 Te2 101.6(4) . .
O10 K2 Te2 119.8(4) . .
O8 K2 Te2 89.6(4) . .
O7 K2 C50 43.6(6) . .
O11 K2 C50 162.0(6) . .
O9 K2 C50 80.0(6) . .
O12 K2 C50 102.7(6) . .
O10 K2 C50 135.7(6) . .
O8 K2 C50 21.9(6) . .
Te2 K2 C50 77.5(5) . .
O20 K4 O22 119.4(6) . .
O20 K4 O23 154.6(5) . .
O22 K4 O23 59.1(5) . .
O20 K4 O24 115.8(5) . .
O22 K4 O24 119.0(5) . .
O23 K4 O24 60.0(5) . .
O20 K4 O19 58.7(5) . .
O22 K4 O19 163.0(5) . .
O23 K4 O19 114.3(5) . .
O24 K4 O19 57.5(5) . .
O20 K4 O21 59.5(5) . .
O22 K4 O21 60.0(5) . .
O23 K4 O21 111.9(5) . .
O24 K4 O21 153.5(5) . .
O19 K4 O21 114.6(5) . .
O20 K4 Te4A 102.0(4) . .
O22 K4 Te4A 78.6(4) . .
O23 K4 Te4A 102.3(4) . .
O24 K4 Te4A 113.1(4) . .
O19 K4 Te4A 118.4(4) . .
O21 K4 Te4A 93.0(3) . .
O16 K3 O18 119.1(5) . .
O16 K3 O17 60.0(5) . .
O18 K3 O17 59.1(5) . .
O16 K3 O15 59.6(5) . .
O18 K3 O15 157.9(5) . .
O17 K3 O15 114.8(5) . .
O16 K3 O13 150.0(5) . .
O18 K3 O13 59.3(5) . .
O17 K3 O13 110.1(5) . .
O15 K3 O13 109.7(5) . .
O16 K3 O14 115.8(5) . .
O18 K3 O14 116.7(5) . .
O17 K3 O14 150.7(5) . .
O15 K3 O14 56.7(5) . .
O13 K3 O14 57.4(5) . .
O16 K3 Te3 84.0(4) . .
O18 K3 Te3 88.9(4) . .
O17 K3 Te3 83.1(4) . .
O15 K3 Te3 112.1(4) . .
O13 K3 Te3 124.6(4) . .
O14 K3 Te3 126.2(4) . .
Si1 N1 Si2 118.8(9) . .
Si1 N1 U1B 100.3(9) . .
Si2 N1 U1B 139.5(10) . .
Si1 N1 U1A 116.8(8) . .
Si2 N1 U1A 124.4(9) . .
U1B N1 U1A 18.4(3) . .
Si3 N2 Si4 116.7(9) . .
Si3 N2 U1A 128.8(8) . .
Si4 N2 U1A 114.5(8) . .
Si3 N2 U1B 128.3(8) . .
Si4 N2 U1B 111.8(8) . .
U1A N2 U1B 16.2(3) . .
Si6 N3 Si5 119.0(10) . .
Si6 N3 U1A 119.6(8) . .
Si5 N3 U1A 121.4(9) . .
Si6 N3 U1B 129.0(8) . .
Si5 N3 U1B 111.9(8) . .
U1A N3 U1B 9.4(2) . .
Si7 N4 Si8 119.1(9) . .
Si7 N4 U2 115.8(8) . .
Si8 N4 U2 124.9(9) . .
Si10 N5 Si9 119.4(10) . .
Si10 N5 U2 123.2(9) . .
Si9 N5 U2 117.4(8) . .
Si11 N6 Si12 118.0(9) . .
Si11 N6 U2 127.4(8) . .
Si12 N6 U2 114.5(8) . .
Si14 N7 Si13 119.2(9) . .
Si14 N7 U3 115.7(8) . .
Si13 N7 U3 124.9(8) . .
Si15 N8 Si16 120.0(10) . .
Si15 N8 U3 116.7(8) . .
Si16 N8 U3 123.3(9) . .
Si18 N9 Si17 116.8(9) . .
Si18 N9 U3 129.6(9) . .
Si17 N9 U3 113.5(8) . .
Si19 N10 Si20 119.2(10) . .
Si19 N10 U4A 123.8(9) . .
Si20 N10 U4A 116.9(9) . .
Si19 N10 U4B 114.5(8) . .
Si20 N10 U4B 125.9(9) . .
U4A N10 U4B 11.5(2) . .
Si22 N11 Si21 117.0(9) . .
Si22 N11 U4B 116.8(9) . .
Si21 N11 U4B 125.2(10) . .
Si22 N11 U4A 116.7(8) . .
Si21 N11 U4A 126.1(9) . .
U4B N11 U4A 13.5(3) . .
Si23 N12 Si24 122.0(9) . .
Si23 N12 U4B 111.4(8) . .
Si24 N12 U4B 126.5(9) . .
Si23 N12 U4A 125.8(8) . .
Si24 N12 U4A 112.2(8) . .
U4B N12 U4A 14.4(3) . .
C30 O1 C19 115.2(19) . .
C30 O1 K1 110.7(14) . .
C19 O1 K1 109.7(14) . .
C21 O2 C20 115(2) . .
C21 O2 K1 116.2(15) . .
C20 O2 K1 116.4(15) . .
C23 O3 C22 109(2) . .
C23 O3 K1 111.9(15) . .
C22 O3 K1 112.4(15) . .
C24 O4 C25 109.7(19) . .
C24 O4 K1 120.2(15) . .
C25 O4 K1 118.6(16) . .
C26 O5 C27 110(2) . .
C26 O5 K1 104.3(15) . .
C27 O5 K1 109.4(15) . .
C29 O6 C28 111(2) . .
C29 O6 K1 120.7(15) . .
C28 O6 K1 122.0(15) . .
C60 O7 C49 118(2) . .
C60 O7 K2 121.0(15) . .
C49 O7 K2 117.2(15) . .
C50 O8 C51 114(2) . .
C50 O8 K2 104.8(15) . .
C51 O8 K2 106.1(15) . .
C52 O9 C53 112(2) . .
C52 O9 K2 117.8(15) . .
C53 O9 K2 118.7(15) . .
C54 O10 C55 112(2) . .
C54 O10 K2 112.9(15) . .
C55 O10 K2 115.9(15) . .
C56 O11 C57 112(2) . .
C56 O11 K2 118.2(15) . .
C57 O11 K2 114.6(16) . .
C59 O12 C58 107.2(19) . .
C59 O12 K2 110.9(15) . .
C58 O12 K2 106.9(16) . .
C79 O13 C90 111.0(19) . .
C79 O13 K3 117.3(13) . .
C90 O13 K3 108.8(14) . .
C81 O14 C80 109(2) . .
C81 O14 K3 118.8(16) . .
C80 O14 K3 118.7(15) . .
C82 O15 C83 111.6(19) . .
C82 O15 K3 112.7(14) . .
C83 O15 K3 110.0(15) . .
C85 O16 C84 111(2) . .
C85 O16 K3 117.8(14) . .
C84 O16 K3 119.5(16) . .
C86 O17 C87 109(2) . .
C86 O17 K3 110.7(15) . .
C87 O17 K3 109.0(15) . .
C89 O18 C88 112(2) . .
C89 O18 K3 118.5(15) . .
C88 O18 K3 118.3(15) . .
C109 O19 C120 114.9(19) . .
C109 O19 K4 105.4(15) . .
C120 O19 K4 112.6(14) . .
C111 O20 C110 115(2) . .
C111 O20 K4 120.7(17) . .
C110 O20 K4 118.3(15) . .
C112 O21 C113 113(2) . .
C112 O21 K4 109.6(15) . .
C113 O21 K4 103.6(14) . .
C115 O22 C114 114.9(19) . .
C115 O22 K4 117.2(15) . .
C114 O22 K4 119.9(16) . .
C116 O23 C117 112(2) . .
C116 O23 K4 106.9(15) . .
C117 O23 K4 113.8(16) . .
C119 O24 C118 108(2) . .
C119 O24 K4 121.1(15) . .
C118 O24 K4 113.8(14) . .
N1 Si1 C3 114.1(11) . .
N1 Si1 C2 113.1(10) . .
C3 Si1 C2 106.9(12) . .
N1 Si1 C1 110.7(9) . .
C3 Si1 C1 104.3(12) . .
C2 Si1 C1 107.1(11) . .
N1 Si1 U1B 44.9(6) . .
C3 Si1 U1B 148.5(9) . .
C2 Si1 U1B 103.9(8) . .
C1 Si1 U1B 72.6(8) . .
N1 Si1 U1A 36.6(5) . .
C3 Si1 U1A 139.3(9) . .
C2 Si1 U1A 111.5(8) . .
C1 Si1 U1A 77.1(8) . .
U1B Si1 U1A 10.0(2) . .
N1 Si2 C5 113.5(10) . .
N1 Si2 C6 113.2(10) . .
C5 Si2 C6 104.0(13) . .
N1 Si2 C4 108.8(11) . .
C5 Si2 C4 107.5(15) . .
C6 Si2 C4 109.6(11) . .
N2 Si3 C7 111.6(11) . .
N2 Si3 C9 112.1(12) . .
C7 Si3 C9 107.0(15) . .
N2 Si3 C8 114.4(13) . .
C7 Si3 C8 103.7(14) . .
C9 Si3 C8 107.4(14) . .
N2 Si4 C12 110.0(9) . .
N2 Si4 C11 111.0(10) . .
C12 Si4 C11 107.9(11) . .
N2 Si4 C10 114.1(9) . .
C12 Si4 C10 104.3(11) . .
C11 Si4 C10 109.1(10) . .
N2 Si4 U1A 37.3(5) . .
C12 Si4 U1A 76.0(7) . .
C11 Si4 U1A 108.9(7) . .
C10 Si4 U1A 139.6(8) . .
N3 Si5 C13 113.4(11) . .
N3 Si5 C15 111.5(10) . .
C13 Si5 C15 106.7(12) . .
N3 Si5 C14 112.4(10) . .
C13 Si5 C14 103.7(11) . .
C15 Si5 C14 108.7(12) . .
N3 Si6 C16 112.7(10) . .
N3 Si6 C17 117.1(10) . .
C16 Si6 C17 106.4(12) . .
N3 Si6 C18 104.2(10) . .
C16 Si6 C18 113.0(11) . .
C17 Si6 C18 103.1(11) . .
N4 Si7 C33 113.7(11) . .
N4 Si7 C31 110.2(10) . .
C33 Si7 C31 105.9(12) . .
N4 Si7 C32 111.8(10) . .
C33 Si7 C32 106.7(11) . .
C31 Si7 C32 108.1(11) . .
N4 Si8 C35 113.4(10) . .
N4 Si8 C34 112.4(11) . .
C35 Si8 C34 108.4(14) . .
N4 Si8 C36 111.9(9) . .
C35 Si8 C36 104.0(13) . .
C34 Si8 C36 106.2(11) . .
N5 Si9 C38 111.4(12) . .
N5 Si9 C39 112.2(11) . .
C38 Si9 C39 105.9(16) . .
N5 Si9 C37 117.7(11) . .
C38 Si9 C37 103.4(14) . .
C39 Si9 C37 105.2(14) . .
N5 Si10 C42 111.9(10) . .
N5 Si10 C41 113.8(10) . .
C42 Si10 C41 104.2(10) . .
N5 Si10 C40 113.6(9) . .
C42 Si10 C40 106.8(10) . .
C41 Si10 C40 105.9(11) . .
N6 Si11 C45 111.9(11) . .
N6 Si11 C44 111.4(9) . .
C45 Si11 C44 106.7(12) . .
N6 Si11 C43 114.9(10) . .
C45 Si11 C43 106.1(12) . .
C44 Si11 C43 105.2(11) . .
N6 Si12 C47 114.9(10) . .
N6 Si12 C48 111.0(10) . .
C47 Si12 C48 107.0(11) . .
N6 Si12 C46 110.4(10) . .
C47 Si12 C46 104.6(11) . .
C48 Si12 C46 108.5(11) . .
N6 Si12 U2 37.8(5) . .
C47 Si12 U2 140.4(8) . .
C48 Si12 U2 110.3(8) . .
C46 Si12 U2 75.6(7) . .
N7 Si13 C61 112.7(9) . .
N7 Si13 C62 113.0(10) . .
C61 Si13 C62 108.0(11) . .
N7 Si13 C63 112.0(11) . .
C61 Si13 C63 102.0(12) . .
C62 Si13 C63 108.4(11) . .
N7 Si14 C66 110.9(9) . .
N7 Si14 C65 113.9(11) . .
C66 Si14 C65 107.4(13) . .
N7 Si14 C64 111.2(10) . .
C66 Si14 C64 104.6(12) . .
C65 Si14 C64 108.2(14) . .
N7 Si14 U3 37.3(5) . .
C66 Si14 U3 77.9(7) . .
C65 Si14 U3 110.1(10) . .
C64 Si14 U3 138.7(9) . .
N8 Si15 C68 117.7(12) . .
N8 Si15 C69 111.0(11) . .
C68 Si15 C69 104.8(15) . .
N8 Si15 C67 108.9(11) . .
C68 Si15 C67 102.4(14) . .
C69 Si15 C67 111.8(14) . .
N8 Si15 U3 36.8(6) . .
C68 Si15 U3 134.7(12) . .
C69 Si15 U3 118.9(9) . .
C67 Si15 U3 72.9(9) . .
N8 Si16 C72 112.9(10) . .
N8 Si16 C70 114.4(10) . .
C72 Si16 C70 103.4(11) . .
N8 Si16 C71 112.4(9) . .
C72 Si16 C71 110.2(10) . .
C70 Si16 C71 102.8(11) . .
N9 Si17 C74 113.0(10) . .
N9 Si17 C75 113.0(10) . .
C74 Si17 C75 106.3(12) . .
N9 Si17 C73 112.7(11) . .
C74 Si17 C73 106.2(12) . .
C75 Si17 C73 105.1(11) . .
N9 Si17 U3 37.6(5) . .
C74 Si17 U3 112.3(8) . .
C75 Si17 U3 78.2(9) . .
C73 Si17 U3 138.8(9) . .
N9 Si18 C78 113.8(10) . .
N9 Si18 C77 113.9(10) . .
C78 Si18 C77 105.3(11) . .
N9 Si18 C76 109.5(10) . .
C78 Si18 C76 106.9(11) . .
C77 Si18 C76 107.0(12) . .
N10 Si19 C92 115.8(9) . .
N10 Si19 C93 109.7(11) . .
C92 Si19 C93 106.2(12) . .
N10 Si19 C91 112.5(10) . .
C92 Si19 C91 106.4(11) . .
C93 Si19 C91 105.6(11) . .
N10 Si20 C96 114.4(10) . .
N10 Si20 C95 112.8(12) . .
C96 Si20 C95 104.6(12) . .
N10 Si20 C94 111.7(10) . .
C96 Si20 C94 103.7(12) . .
C95 Si20 C94 109.2(14) . .
N11 Si21 C97 113.8(9) . .
N11 Si21 C98 112.8(9) . .
C97 Si21 C98 109.4(11) . .
N11 Si21 C121 110.7(11) . .
C97 Si21 C121 102.7(13) . .
C98 Si21 C121 106.8(12) . .
N11 Si21 U4B 28.5(6) . .
C97 Si21 U4B 116.0(7) . .
C98 Si21 U4B 130.1(8) . .
C121 Si21 U4B 82.9(10) . .
N11 Si22 C101 113.5(10) . .
N11 Si22 C102 111.4(10) . .
C101 Si22 C102 109.1(11) . .
N11 Si22 C100 113.4(10) . .
C101 Si22 C100 107.8(11) . .
C102 Si22 C100 100.9(11) . .
N11 Si22 U4B 33.3(5) . .
C101 Si22 U4B 119.0(9) . .
C102 Si22 U4B 79.2(8) . .
C100 Si22 U4B 130.5(8) . .
N11 Si22 U4A 36.1(5) . .
C101 Si22 U4A 110.2(8) . .
C102 Si22 U4A 79.9(8) . .
C100 Si22 U4A 139.4(8) . .
U4B Si22 U4A 9.03(17) . .
N12 Si23 C105 114.5(10) . .
N12 Si23 C103 113.0(11) . .
C105 Si23 C103 105.3(12) . .
N12 Si23 C104 111.8(9) . .
C105 Si23 C104 102.6(11) . .
C103 Si23 C104 109.0(11) . .
N12 Si23 U4B 39.0(5) . .
C105 Si23 U4B 128.2(9) . .
C103 Si23 U4B 125.3(9) . .
C104 Si23 U4B 72.9(8) . .
N12 Si24 C108 111.5(10) . .
N12 Si24 C106 111.7(10) . .
C108 Si24 C106 103.7(11) . .
N12 Si24 C107 113.4(10) . .
C108 Si24 C107 107.2(11) . .
C106 Si24 C107 108.9(11) . .
N12 Si24 U4A 39.5(5) . .
C108 Si24 U4A 75.2(8) . .
C106 Si24 U4A 137.4(8) . .
C107 Si24 U4A 112.0(8) . .
Te1B Te1A U1B 113.1(12) . .
Te1B Te1A U1A 123.5(11) . .
U1B Te1A U1A 10.9(3) . .
Te1B Te1A K1 80.5(11) . .
U1B Te1A K1 166.2(3) . .
U1A Te1A K1 155.42(13) . .
U2 Te2 K2 162.13(10) . .
U3 Te3 K3 132.96(9) . .
Te4B Te4A U4A 65.7(8) . .
Te4B Te4A U4B 59.0(8) . .
U4A Te4A U4B 7.25(17) . .
Te4B Te4A K4 142.8(8) . .
U4A Te4A K4 149.20(10) . .
U4B Te4A K4 156.43(19) . .
U1B U1A N2 102.3(9) . .
U1B U1A N1 67.9(9) . .
N2 U1A N1 113.9(6) . .
U1B U1A N3 139.2(9) . .
N2 U1A N3 110.9(6) . .
N1 U1A N3 116.0(6) . .
U1B U1A Te1A 38.2(9) . .
N2 U1A Te1A 108.8(4) . .
N1 U1A Te1A 99.7(4) . .
N3 U1A Te1A 106.5(4) . .
U1B U1A Si4 98.0(7) . .
N2 U1A Si4 28.2(4) . .
N1 U1A Si4 138.5(4) . .
N3 U1A Si4 100.2(4) . .
Te1A U1A Si4 88.08(11) . .
U1B U1A Si1 45.4(9) . .
N2 U1A Si1 101.2(4) . .
N1 U1A Si1 26.6(4) . .
N3 U1A Si1 141.1(4) . .
Te1A U1A Si1 82.26(12) . .
Si4 U1A Si1 118.19(16) . .
U1B U1A Te1B 26.3(10) . .
N2 U1A Te1B 111.4(5) . .
N1 U1A Te1B 87.4(6) . .
N3 U1A Te1B 115.4(6) . .
Te1A U1A Te1B 12.7(4) . .
Si4 U1A Te1B 95.1(3) . .
Si1 U1A Te1B 69.6(4) . .
U1A U1B N1 93.8(10) . .
U1A U1B Te1A 131.0(11) . .
N1 U1B Te1A 124.6(7) . .
U1A U1B N2 61.5(8) . .
N1 U1B N2 110.2(7) . .
Te1A U1B N2 118.9(5) . .
U1A U1B Te1B 147.3(12) . .
N1 U1B Te1B 109.2(7) . .
Te1A U1B Te1B 17.3(5) . .
N2 U1B Te1B 126.3(6) . .
U1A U1B N3 31.4(8) . .
N1 U1B N3 100.8(7) . .
Te1A U1B N3 104.9(5) . .
N2 U1B N3 87.9(6) . .
Te1B U1B N3 118.4(7) . .
U1A U1B Si1 124.6(10) . .
N1 U1B Si1 34.8(5) . .
Te1A U1B Si1 102.5(4) . .
N2 U1B Si1 108.5(5) . .
Te1B U1B Si1 85.3(6) . .
N3 U1B Si1 135.4(5) . .
N4 U2 N6 113.4(6) . .
N4 U2 N5 115.4(6) . .
N6 U2 N5 111.5(6) . .
N4 U2 Te2 99.8(4) . .
N6 U2 Te2 110.3(4) . .
N5 U2 Te2 105.4(4) . .
N4 U2 Si12 138.2(4) . .
N6 U2 Si12 27.8(4) . .
N5 U2 Si12 100.5(4) . .
Te2 U2 Si12 90.24(11) . .
U4B U4A N11 50.2(10) . .
U4B U4A N10 116.3(10) . .
N11 U4A N10 115.5(6) . .
U4B U4A N12 67.7(10) . .
N11 U4A N12 114.0(6) . .
N10 U4A N12 109.7(6) . .
U4B U4A Te4B 116.0(10) . .
N11 U4A Te4B 83.0(5) . .
N10 U4A Te4B 123.0(5) . .
N12 U4A Te4B 109.5(5) . .
U4B U4A Te4A 134.3(10) . .
N11 U4A Te4A 101.2(4) . .
N10 U4A Te4A 108.1(4) . .
N12 U4A Te4A 107.6(4) . .
Te4B U4A Te4A 19.5(3) . .
U4B U4A Si24 96.1(9) . .
N11 U4A Si24 139.4(4) . .
N10 U4A Si24 98.7(4) . .
N12 U4A Si24 28.3(4) . .
Te4B U4A Si24 96.7(3) . .
Te4A U4A Si24 87.34(11) . .
U4B U4A Si22 57.0(10) . .
N11 U4A Si22 27.2(4) . .
N10 U4A Si22 140.8(4) . .
N12 U4A Si22 102.5(4) . .
Te4B U4A Si22 62.4(3) . .
Te4A U4A Si22 81.90(11) . .
Si24 U4A Si22 119.94(15) . .
O9 C53 C54 104(2) . .
C135 O101 C135 180(4) 2_656 .
C132 O100 C131 114(3) . .
O100 C132 C133 109(4) . .
O100 C131 C130 105(4) . .
C99A O102 C99A 179.996(6) 2 .
C99A O102 C99B 120(3) 2 .
C99A O102 C99B 60(3) . .
C99A O102 C99B 60(3) 2 2
C99A O102 C99B 120(3) . 2
C99B O102 C99B 179.995(6) . 2
C99B C134 C99A 56(3) . .
O102 C99B C134 121(3) . .
O101 C135 C136 157(8) . .
U4A U4B N11 116.3(12) . .
U4A U4B N12 97.9(10) . .
N11 U4B N12 138.6(8) . .
U4A U4B N10 52.1(9) . .
N11 U4B N10 115.0(7) . .
N12 U4B N10 104.1(7) . .
U4A U4B Te4B 53.7(9) . .
N11 U4B Te4B 80.9(7) . .
N12 U4B Te4B 104.0(6) . .
N10 U4B Te4B 102.8(5) . .
U4A U4B Si22 114.0(10) . .
N11 U4B Si22 29.8(5) . .
N12 U4B Si22 116.0(6) . .
N10 U4B Si22 139.6(5) . .
Te4B U4B Si22 63.6(4) . .
U4A U4B Si23 127.5(10) . .
N11 U4B Si23 112.2(6) . .
N12 U4B Si23 29.6(5) . .
N10 U4B Si23 120.3(5) . .
Te4B U4B Si23 119.0(4) . .
Si22 U4B Si23 98.3(3) . .
U4A U4B Si21 117.2(9) . .
N11 U4B Si21 26.2(5) . .
N12 U4B Si21 144.6(6) . .
N10 U4B Si21 94.2(4) . .
Te4B U4B Si21 101.1(4) . .
Si22 U4B Si21 55.8(2) . .
Si23 U4B Si21 115.2(3) . .
U4A U4B Te4A 38.5(8) . .
N11 U4B Te4A 95.3(6) . .
N12 U4B Te4A 98.2(5) . .
N10 U4B Te4A 89.7(5) . .
Te4B U4B Te4A 16.3(3) . .
Si22 U4B Te4A 79.9(2) . .
Si23 U4B Te4A 120.1(3) . .
Si21 U4B Te4A 112.2(3) . .
Te4A Te4B U4A 94.8(9) . .
Te4A Te4B U4B 104.6(9) . .
U4A Te4B U4B 10.3(2) . .
Te1A Te1B U1B 49.6(9) . .
Te1A Te1B K1 84.2(13) . .
U1B Te1B K1 133.8(8) . .
Te1A Te1B U1A 43.8(9) . .
U1B Te1B U1A 6.4(3) . .
K1 Te1B U1A 127.7(7) . .
N9 U3 N8 116.8(6) . .
N9 U3 N7 117.2(6) . .
N8 U3 N7 108.8(6) . .
N9 U3 Te3 99.6(4) . .
N8 U3 Te3 103.5(4) . .
N7 U3 Te3 109.3(4) . .
N9 U3 Si17 28.8(4) . .
N8 U3 Si17 144.2(4) . .
N7 U3 Si17 102.0(4) . .
Te3 U3 Si17 82.43(11) . .
N9 U3 Si15 111.8(4) . .
N8 U3 Si15 26.5(4) . .
N7 U3 Si15 91.1(4) . .
Te3 U3 Si15 129.12(12) . .
Si17 U3 Si15 139.55(16) . .
N9 U3 Si14 140.1(4) . .
N8 U3 Si14 98.7(4) . .
N7 U3 Si14 27.0(4) . .
Te3 U3 Si14 88.28(11) . .
Si17 U3 Si14 116.92(15) . .
Si15 U3 Si14 91.65(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C99A O102 1.444(10) .
C99A C134 1.538(10) .
C1 Si1 1.98(2) .
C2 Si1 1.88(2) .
C3 Si1 1.85(3) .
C4 Si2 1.88(2) .
C5 Si2 1.83(3) .
C6 Si2 1.87(2) .
C7 Si3 1.86(3) .
C8 Si3 1.93(3) .
C9 Si3 1.92(3) .
C10 Si4 1.89(2) .
C11 Si4 1.88(2) .
C12 Si4 1.86(3) .
C13 Si5 1.85(3) .
C14 Si5 1.87(2) .
C15 Si5 1.86(3) .
C16 Si6 1.87(2) .
C17 Si6 1.90(2) .
C18 Si6 1.99(2) .
C19 C20 1.37(4) .
C19 O1 1.57(3) .
C20 O2 1.48(3) .
C21 O2 1.43(3) .
C21 C22 1.45(4) .
C22 O3 1.46(3) .
C23 O3 1.40(3) .
C23 C24 1.51(4) .
C24 O4 1.41(3) .
C25 O4 1.43(3) .
C25 C26 1.49(4) .
C26 O5 1.44(3) .
C27 O5 1.47(3) .
C27 C28 1.52(4) .
C28 O6 1.48(3) .
C29 O6 1.44(3) .
C29 C30 1.54(3) .
C30 O1 1.39(3) .
C31 Si7 1.90(2) .
C32 Si7 1.93(2) .
C33 Si7 1.89(3) .
C34 Si8 1.88(2) .
C35 Si8 1.85(3) .
C36 Si8 1.90(2) .
C37 Si9 1.90(3) .
C38 Si9 1.80(3) .
C39 Si9 1.87(3) .
C40 Si10 1.91(2) .
C41 Si10 1.90(2) .
C42 Si10 1.89(2) .
C43 Si11 1.94(3) .
C44 Si11 1.87(2) .
C45 Si11 1.82(3) .
C46 Si12 1.89(2) .
C47 Si12 1.87(2) .
C48 Si12 1.88(2) .
C49 O7 1.48(3) .
C49 C50 1.49(4) .
C50 O8 1.36(3) .
C50 K2 3.52(3) .
C51 O8 1.40(3) .
C51 C52 1.54(4) .
C52 O9 1.43(3) .
C54 O10 1.38(3) .
C54 C53 1.52(4) .
C55 O10 1.43(3) .
C55 C56 1.47(4) .
C56 O11 1.38(3) .
C57 O11 1.47(3) .
C57 C58 1.47(4) .
C58 O12 1.44(3) .
C59 O12 1.43(3) .
C59 C60 1.53(3) .
C60 O7 1.39(3) .
C61 Si13 1.87(2) .
C62 Si13 1.88(3) .
C63 Si13 1.93(3) .
C64 Si14 1.90(2) .
C65 Si14 1.88(3) .
C66 Si14 1.85(2) .
C67 Si15 1.94(3) .
C68 Si15 1.87(3) .
C69 Si15 1.89(3) .
C70 Si16 1.89(2) .
C71 Si16 1.90(2) .
C72 Si16 1.85(2) .
C73 Si17 1.91(3) .
C74 Si17 1.87(2) .
C75 Si17 1.90(3) .
C76 Si18 1.90(3) .
C77 Si18 1.90(2) .
C78 Si18 1.89(2) .
C79 O13 1.42(3) .
C79 C80 1.54(3) .
C80 O14 1.43(3) .
C81 O14 1.42(3) .
C81 C82 1.55(4) .
C82 O15 1.43(3) .
C83 O15 1.49(3) .
C83 C84 1.53(4) .
C84 O16 1.46(3) .
C85 O16 1.44(3) .
C85 C86 1.53(4) .
C86 O17 1.44(3) .
C87 C88 1.47(4) .
C87 O17 1.48(3) .
C88 O18 1.49(3) .
C89 O18 1.41(3) .
C89 C90 1.49(4) .
C90 O13 1.44(3) .
C91 Si19 1.90(2) .
C92 Si19 1.87(3) .
C93 Si19 1.87(3) .
C94 Si20 1.88(3) .
C95 Si20 1.85(3) .
C96 Si20 1.84(2) .
C97 Si21 1.85(2) .
C98 Si21 1.87(2) .
C121 Si21 1.91(3) .
C100 Si22 1.91(2) .
C101 Si22 1.87(2) .
C102 Si22 1.89(2) .
C103 Si23 1.88(3) .
C104 Si23 1.89(2) .
C105 Si23 1.88(3) .
C106 Si24 1.89(3) .
C107 Si24 1.92(3) .
C108 Si24 1.88(3) .
C109 O19 1.38(3) .
C109 C110 1.45(3) .
C110 O20 1.42(3) .
C111 O20 1.37(3) .
C111 C112 1.57(4) .
C112 O21 1.39(3) .
C113 O21 1.46(3) .
C113 C114 1.48(4) .
C114 O22 1.41(3) .
C115 O22 1.40(3) .
C115 C116 1.51(4) .
C116 O23 1.41(3) .
C117 O23 1.41(3) .
C117 C118 1.51(4) .
C118 O24 1.48(3) .
C119 O24 1.44(3) .
C119 C120 1.54(4) .
C120 O19 1.45(3) .
K1 O4 2.777(18) .
K1 O6 2.806(18) .
K1 O1 2.809(19) .
K1 O2 2.842(18) .
K1 O3 2.864(18) .
K1 O5 2.954(17) .
K1 Te1B 3.477(19) .
K1 Te1A 3.507(5) .
K2 O7 2.756(19) .
K2 O11 2.841(17) .
K2 O9 2.864(19) .
K2 O12 2.872(18) .
K2 O10 2.877(18) .
K2 O8 2.921(18) .
K2 Te2 3.467(5) .
K4 O20 2.79(2) .
K4 O22 2.808(18) .
K4 O23 2.823(18) .
K4 O24 2.858(17) .
K4 O19 2.925(18) .
K4 O21 2.929(17) .
K4 Te4A 3.508(5) .
K3 O16 2.812(18) .
K3 O18 2.825(17) .
K3 O17 2.852(18) .
K3 O15 2.866(18) .
K3 O13 2.910(18) .
K3 O14 2.94(2) .
K3 Te3 3.598(5) .
N1 Si1 1.729(18) .
N1 Si2 1.793(17) .
N1 U1B 2.139(19) .
N1 U1A 2.305(15) .
N2 Si3 1.721(17) .
N2 Si4 1.789(16) .
N2 U1A 2.290(15) .
N2 U1B 2.546(18) .
N3 Si6 1.722(18) .
N3 Si5 1.770(17) .
N3 U1A 2.307(17) .
N3 U1B 2.90(2) .
N4 Si7 1.717(18) .
N4 Si8 1.747(17) .
N4 U2 2.308(15) .
N5 Si10 1.725(17) .
N5 Si9 1.759(18) .
N5 U2 2.334(17) .
N6 Si11 1.738(17) .
N6 Si12 1.756(16) .
N6 U2 2.309(15) .
N7 Si14 1.745(17) .
N7 Si13 1.746(17) .
N7 U3 2.329(15) .
N8 Si15 1.720(18) .
N8 Si16 1.751(17) .
N8 U3 2.313(17) .
N9 Si18 1.694(17) .
N9 Si17 1.810(18) .
N9 U3 2.294(15) .
N10 Si19 1.704(18) .
N10 Si20 1.758(17) .
N10 U4A 2.313(17) .
N10 U4B 2.626(19) .
N11 Si22 1.745(18) .
N11 Si21 1.783(17) .
N11 U4B 1.927(18) .
N11 U4A 2.249(15) .
N12 Si23 1.716(17) .
N12 Si24 1.747(16) .
N12 U4B 2.184(17) .
N12 U4A 2.338(15) .
O9 C53 1.44(3) .
Si1 U1B 2.982(14) .
Si1 U1A 3.448(7) .
Si4 U1A 3.441(6) .
Si12 U2 3.432(6) .
Si14 U3 3.463(6) .
Si15 U3 3.447(7) .
Si17 U3 3.443(7) .
Si21 U4B 3.295(11) .
Si22 U4B 3.129(12) .
Si22 U4A 3.410(6) .
Si23 U4B 3.233(11) .
Si24 U4A 3.406(6) .
Te1A Te1B 0.93(2) .
Te1A U1B 2.388(10) .
Te1A U1A 2.917(3) .
Te2 U2 2.879(2) .
Te3 U3 2.881(2) .
Te4A Te4B 0.966(15) .
Te4A U4A 2.885(2) .
Te4A U4B 3.320(9) .
U1A U1B 0.727(12) .
U1A Te1B 3.517(18) .
U1B Te1B 2.883(19) .
U4A U4B 0.586(9) .
U4A Te4B 2.638(13) .
O101 C135 1.06(8) 2_656
O101 C135 1.06(8) .
O100 C132 1.442(10) .
O100 C131 1.451(10) .
C132 C133 1.536(10) .
C131 C130 1.537(10) .
O102 C99A 1.444(10) 2
O102 C99B 1.446(10) .
O102 C99B 1.447(10) 2
C134 C99B 1.532(10) .
C136 C135 1.44(8) .
U4B Te4B 2.942(16) .
