#------------------------------------------------------------------------------
#$Date: 2019-11-25 06:31:13 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/95/4129532.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_4129532
loop_
_publ_author_name
'Smiles, Danil E.'
'Wu, Guang'
'Hrobárik, Peter'
'Hayton, Trevor W.'
_publ_section_title
;
 Use of (77)Se and (125)Te NMR Spectroscopy to Probe Covalency of the
 Actinide-Chalcogen Bonding in [Th(En){N(SiMe3)2}3](-) (E = Se, Te; n = 1,
 2) and Their Oxo-Uranium(VI) Congeners.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              814
_journal_page_last               825
_journal_paper_doi               10.1021/jacs.5b07767
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C32 H83 K N3 O6.5 Si6 Te Th'
_chemical_formula_weight         1181.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                102.717(3)
_cell_angle_beta                 93.748(3)
_cell_angle_gamma                101.784(3)
_cell_formula_units_Z            8
_cell_length_a                   11.5257(8)
_cell_length_b                   22.5872(16)
_cell_length_c                   43.507(3)
_cell_measurement_temperature    100(2)
_cell_volume                     10743.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            214801
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    3.556
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4744
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         8.218
_refine_diff_density_min         -8.490
_refine_diff_density_rms         0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         48048
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.1231
_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)+(0.0000P)²+1078.0410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2642
_refine_ls_wR_factor_ref         0.2716
_reflns_number_gt                40948
_reflns_number_total             48048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b07767_si_001.cif
_cod_data_source_block           complex_5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        10743.3(13)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32 H83 K N3 O6.50 Si6 Te Th'
_cod_database_code               4129532
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 -0.068(6) 0.007(2) 0.0267(11) 0.10(2) Uiso 0.50 1 d PD
C1 C 1.1610(18) 0.8465(10) 0.5086(5) 0.036(2) Uani 1 1 d .
H1A H 1.2189 0.8537 0.5272 0.054 Uiso 1 1 calc R
H1B H 1.1999 0.8644 0.4923 0.054 Uiso 1 1 calc R
H1C H 1.1302 0.8016 0.5002 0.054 Uiso 1 1 calc R
C2 C 0.971(2) 0.9058(10) 0.4841(5) 0.040(2) Uani 1 1 d .
H2A H 0.9464 0.8683 0.4668 0.060 Uiso 1 1 calc R
H2B H 1.0329 0.9362 0.4778 0.060 Uiso 1 1 calc R
H2C H 0.9023 0.9239 0.4890 0.060 Uiso 1 1 calc R
C3 C 1.102(2) 0.9575(10) 0.5504(5) 0.045(3) Uani 1 1 d .
H3A H 1.0394 0.9784 0.5584 0.067 Uiso 1 1 calc R
H3B H 1.1575 0.9850 0.5408 0.067 Uiso 1 1 calc R
H3C H 1.1450 0.9474 0.5680 0.067 Uiso 1 1 calc R
C4 C 0.7664(19) 0.9263(11) 0.5410(6) 0.044(3) Uani 1 1 d .
H4A H 0.8334 0.9603 0.5402 0.067 Uiso 1 1 calc R
H4B H 0.7108 0.9427 0.5549 0.067 Uiso 1 1 calc R
H4C H 0.7250 0.9074 0.5196 0.067 Uiso 1 1 calc R
C5 C 0.691(2) 0.8041(12) 0.5589(7) 0.061(4) Uani 1 1 d .
H5A H 0.6570 0.7813 0.5373 0.091 Uiso 1 1 calc R
H5B H 0.6317 0.8238 0.5696 0.091 Uiso 1 1 calc R
H5C H 0.7142 0.7751 0.5706 0.091 Uiso 1 1 calc R
C6 C 0.891(2) 0.9017(11) 0.5991(5) 0.042(3) Uani 1 1 d .
H6A H 0.9155 0.8703 0.6088 0.063 Uiso 1 1 calc R
H6B H 0.8319 0.9192 0.6111 0.063 Uiso 1 1 calc R
H6C H 0.9609 0.9350 0.5994 0.063 Uiso 1 1 calc R
C7 C 1.158(2) 0.8148(13) 0.5881(5) 0.059(4) Uani 1 1 d .
H7A H 1.1604 0.8417 0.5732 0.089 Uiso 1 1 calc R
H7B H 1.2162 0.8361 0.6068 0.089 Uiso 1 1 calc R
H7C H 1.0782 0.8058 0.5947 0.089 Uiso 1 1 calc R
C8 C 1.199(2) 0.6944(12) 0.6000(5) 0.052(4) Uani 1 1 d .
H8A H 1.1207 0.6658 0.5981 0.077 Uiso 1 1 calc R
H8B H 1.2153 0.7228 0.6211 0.077 Uiso 1 1 calc R
H8C H 1.2606 0.6703 0.5969 0.077 Uiso 1 1 calc R
C9 C 1.354(2) 0.7607(13) 0.5593(6) 0.055(3) Uani 1 1 d .
H9A H 1.3761 0.7228 0.5481 0.082 Uiso 1 1 calc R
H9B H 1.4073 0.7794 0.5790 0.082 Uiso 1 1 calc R
H9C H 1.3599 0.7904 0.5457 0.082 Uiso 1 1 calc R
C10 C 1.1943(17) 0.5859(9) 0.5346(5) 0.035(2) Uani 1 1 d .
H10A H 1.2700 0.6100 0.5469 0.053 Uiso 1 1 calc R
H10B H 1.2082 0.5493 0.5197 0.053 Uiso 1 1 calc R
H10C H 1.1382 0.5725 0.5490 0.053 Uiso 1 1 calc R
C11 C 1.2324(18) 0.6553(10) 0.4817(5) 0.037(2) Uani 1 1 d .
H11A H 1.1979 0.6799 0.4691 0.055 Uiso 1 1 calc R
H11B H 1.2424 0.6168 0.4676 0.055 Uiso 1 1 calc R
H11C H 1.3103 0.6795 0.4926 0.055 Uiso 1 1 calc R
C12 C 0.9896(17) 0.5844(9) 0.4902(5) 0.034(2) Uani 1 1 d .
H12A H 0.9346 0.5737 0.5055 0.051 Uiso 1 1 calc R
H12B H 1.0064 0.5462 0.4775 0.051 Uiso 1 1 calc R
H12C H 0.9531 0.6059 0.4763 0.051 Uiso 1 1 calc R
C13 C 0.496(2) 0.5883(11) 0.5096(6) 0.048(3) Uani 1 1 d .
H13A H 0.5113 0.5545 0.5189 0.071 Uiso 1 1 calc R
H13B H 0.4318 0.5714 0.4920 0.071 Uiso 1 1 calc R
H13C H 0.4718 0.6197 0.5258 0.071 Uiso 1 1 calc R
C14 C 0.5875(19) 0.6840(9) 0.4761(5) 0.037(2) Uani 1 1 d .
H14A H 0.5637 0.7154 0.4923 0.055 Uiso 1 1 calc R
H14B H 0.5199 0.6638 0.4597 0.055 Uiso 1 1 calc R
H14C H 0.6544 0.7041 0.4664 0.055 Uiso 1 1 calc R
C15 C 0.6672(18) 0.5625(9) 0.4641(5) 0.039(2) Uani 1 1 d .
H15A H 0.7363 0.5795 0.4542 0.059 Uiso 1 1 calc R
H15B H 0.5981 0.5450 0.4480 0.059 Uiso 1 1 calc R
H15C H 0.6852 0.5297 0.4738 0.059 Uiso 1 1 calc R
C16 C 0.7677(19) 0.5558(10) 0.5565(5) 0.041(2) Uani 1 1 d .
H16A H 0.7060 0.5274 0.5404 0.062 Uiso 1 1 calc R
H16B H 0.7586 0.5450 0.5770 0.062 Uiso 1 1 calc R
H16C H 0.8467 0.5519 0.5504 0.062 Uiso 1 1 calc R
C17 C 0.6191(19) 0.6461(10) 0.5813(5) 0.039(2) Uani 1 1 d .
H17A H 0.6103 0.6893 0.5848 0.058 Uiso 1 1 calc R
H17B H 0.6295 0.6354 0.6017 0.058 Uiso 1 1 calc R
H17C H 0.5476 0.6182 0.5685 0.058 Uiso 1 1 calc R
C18 C 0.8804(19) 0.6938(10) 0.5871(5) 0.039(2) Uani 1 1 d .
H18A H 0.8836 0.7359 0.5842 0.058 Uiso 1 1 calc R
H18B H 0.9552 0.6817 0.5821 0.058 Uiso 1 1 calc R
H18C H 0.8690 0.6931 0.6091 0.058 Uiso 1 1 calc R
C19 C 0.550(2) 0.6489(11) 0.3538(6) 0.051(3) Uani 1 1 d .
H19A H 0.4616 0.6350 0.3497 0.061 Uiso 1 1 calc R
H19B H 0.5697 0.6803 0.3743 0.061 Uiso 1 1 calc R
C20 C 0.594(2) 0.6755(11) 0.3296(6) 0.052(3) Uani 1 1 d .
H20A H 0.5532 0.7093 0.3274 0.062 Uiso 1 1 calc R
H20B H 0.5756 0.6435 0.3092 0.062 Uiso 1 1 calc R
C21 C 0.766(3) 0.7239(12) 0.3105(6) 0.060(4) Uani 1 1 d .
H21A H 0.7202 0.7532 0.3047 0.072 Uiso 1 1 calc R
H21B H 0.7621 0.6896 0.2916 0.072 Uiso 1 1 calc R
C22 C 0.895(2) 0.7573(12) 0.3219(6) 0.054(3) Uani 1 1 d .
H22A H 0.9297 0.7783 0.3058 0.065 Uiso 1 1 calc R
H22B H 0.8994 0.7891 0.3419 0.065 Uiso 1 1 calc R
C23 C 1.076(2) 0.7381(12) 0.3375(6) 0.054(3) Uani 1 1 d .
H23A H 1.0821 0.7662 0.3589 0.065 Uiso 1 1 calc R
H23B H 1.1101 0.7632 0.3229 0.065 Uiso 1 1 calc R
C24 C 1.143(3) 0.6885(13) 0.3390(6) 0.055(3) Uani 1 1 d .
H24A H 1.1305 0.6580 0.3183 0.066 Uiso 1 1 calc R
H24B H 1.2291 0.7070 0.3446 0.066 Uiso 1 1 calc R
C25 C 1.159(3) 0.6121(12) 0.3677(7) 0.058(3) Uani 1 1 d .
H25A H 1.2442 0.6317 0.3756 0.070 Uiso 1 1 calc R
H25B H 1.1562 0.5812 0.3475 0.070 Uiso 1 1 calc R
C26 C 1.102(2) 0.5805(12) 0.3916(6) 0.053(3) Uani 1 1 d .
H26A H 1.1506 0.5527 0.3977 0.064 Uiso 1 1 calc R
H26B H 1.0956 0.6120 0.4108 0.064 Uiso 1 1 calc R
C27 C 0.932(2) 0.5124(14) 0.3993(7) 0.061(4) Uani 1 1 d .
H27A H 0.9322 0.5414 0.4200 0.074 Uiso 1 1 calc R
H27B H 0.9759 0.4807 0.4028 0.074 Uiso 1 1 calc R
C28 C 0.806(2) 0.4815(13) 0.3855(7) 0.059(3) Uani 1 1 d .
H28A H 0.8049 0.4549 0.3640 0.071 Uiso 1 1 calc R
H28B H 0.7678 0.4551 0.3990 0.071 Uiso 1 1 calc R
C29 C 0.614(2) 0.5070(12) 0.3766(6) 0.053(3) Uani 1 1 d .
H29A H 0.5824 0.4839 0.3922 0.064 Uiso 1 1 calc R
H29B H 0.5939 0.4786 0.3551 0.064 Uiso 1 1 calc R
C30 C 0.560(2) 0.5632(12) 0.3780(6) 0.053(3) Uani 1 1 d .
H30A H 0.4724 0.5496 0.3741 0.064 Uiso 1 1 calc R
H30B H 0.5815 0.5913 0.3995 0.064 Uiso 1 1 calc R
C31 C 0.1248(18) 0.6860(10) 0.2509(5) 0.036(2) Uani 1 1 d .
H31A H 0.1645 0.7250 0.2660 0.054 Uiso 1 1 calc R
H31B H 0.0664 0.6614 0.2612 0.054 Uiso 1 1 calc R
H31C H 0.0840 0.6953 0.2326 0.054 Uiso 1 1 calc R
C32 C 0.303(2) 0.6194(10) 0.2725(5) 0.040(2) Uani 1 1 d .
H32A H 0.3691 0.5993 0.2669 0.060 Uiso 1 1 calc R
H32B H 0.2415 0.5907 0.2799 0.060 Uiso 1 1 calc R
H32C H 0.3331 0.6572 0.2895 0.060 Uiso 1 1 calc R
C33 C 0.158(2) 0.5660(10) 0.2087(5) 0.045(3) Uani 1 1 d .
H33A H 0.1141 0.5755 0.1909 0.067 Uiso 1 1 calc R
H33B H 0.1015 0.5417 0.2196 0.067 Uiso 1 1 calc R
H33C H 0.2156 0.5418 0.2006 0.067 Uiso 1 1 calc R
C34 C 0.4925(19) 0.5886(11) 0.2141(6) 0.044(3) Uani 1 1 d .
H34A H 0.5337 0.6078 0.2355 0.067 Uiso 1 1 calc R
H34B H 0.5480 0.5714 0.2005 0.067 Uiso 1 1 calc R
H34C H 0.4248 0.5551 0.2150 0.067 Uiso 1 1 calc R
C35 C 0.580(2) 0.7046(12) 0.1938(7) 0.061(4) Uani 1 1 d .
H35A H 0.5621 0.7338 0.1816 0.091 Uiso 1 1 calc R
H35B H 0.6344 0.6809 0.1831 0.091 Uiso 1 1 calc R
H35C H 0.6182 0.7278 0.2151 0.091 Uiso 1 1 calc R
C36 C 0.365(2) 0.6082(11) 0.1561(5) 0.042(3) Uani 1 1 d .
H36A H 0.2997 0.5733 0.1570 0.063 Uiso 1 1 calc R
H36B H 0.4239 0.5925 0.1434 0.063 Uiso 1 1 calc R
H36C H 0.3323 0.6375 0.1463 0.063 Uiso 1 1 calc R
C37 C 0.638(2) 0.8504(14) 0.1587(5) 0.059(4) Uani 1 1 d .
H37A H 0.6971 0.8897 0.1616 0.089 Uiso 1 1 calc R
H37B H 0.6087 0.8341 0.1361 0.089 Uiso 1 1 calc R
H37C H 0.6751 0.8201 0.1663 0.089 Uiso 1 1 calc R
C38 C 0.380(2) 0.8001(12) 0.1568(5) 0.052(4) Uani 1 1 d .
H38A H 0.3833 0.7600 0.1614 0.077 Uiso 1 1 calc R
H38B H 0.3853 0.7975 0.1342 0.077 Uiso 1 1 calc R
H38C H 0.3037 0.8105 0.1622 0.077 Uiso 1 1 calc R
C39 C 0.486(2) 0.9428(13) 0.1799(6) 0.055(3) Uani 1 1 d .
H39A H 0.4138 0.9493 0.1899 0.082 Uiso 1 1 calc R
H39B H 0.4750 0.9452 0.1577 0.082 Uiso 1 1 calc R
H39C H 0.5546 0.9750 0.1912 0.082 Uiso 1 1 calc R
C40 C 0.6174(17) 0.9602(9) 0.2777(5) 0.035(2) Uani 1 1 d .
H40A H 0.5830 0.9881 0.2674 0.053 Uiso 1 1 calc R
H40B H 0.6931 0.9832 0.2904 0.053 Uiso 1 1 calc R
H40C H 0.5619 0.9439 0.2916 0.053 Uiso 1 1 calc R
C41 C 0.7735(18) 0.9283(10) 0.2278(5) 0.037(2) Uani 1 1 d .
H41A H 0.8020 0.8949 0.2140 0.055 Uiso 1 1 calc R
H41B H 0.8380 0.9529 0.2442 0.055 Uiso 1 1 calc R
H41C H 0.7484 0.9552 0.2150 0.055 Uiso 1 1 calc R
C42 C 0.7011(18) 0.8393(9) 0.2678(5) 0.034(2) Uani 1 1 d .
H42A H 0.6343 0.8147 0.2756 0.051 Uiso 1 1 calc R
H42B H 0.7602 0.8634 0.2857 0.051 Uiso 1 1 calc R
H42C H 0.7381 0.8114 0.2530 0.051 Uiso 1 1 calc R
C43 C 0.060(2) 0.8149(11) 0.1507(6) 0.048(3) Uani 1 1 d .
H43A H -0.0043 0.8373 0.1526 0.071 Uiso 1 1 calc R
H43B H 0.0441 0.7829 0.1308 0.071 Uiso 1 1 calc R
H43C H 0.1360 0.8442 0.1511 0.071 Uiso 1 1 calc R
C44 C 0.0933(19) 0.6970(9) 0.1683(5) 0.037(2) Uani 1 1 d .
H44A H 0.1693 0.7006 0.1593 0.055 Uiso 1 1 calc R
H44B H 0.0281 0.6741 0.1517 0.055 Uiso 1 1 calc R
H44C H 0.0951 0.6747 0.1852 0.055 Uiso 1 1 calc R
C45 C -0.0830(17) 0.7632(10) 0.1971(5) 0.039(2) Uani 1 1 d .
H45A H -0.0862 0.7401 0.2137 0.059 Uiso 1 1 calc R
H45B H -0.1399 0.7391 0.1787 0.059 Uiso 1 1 calc R
H45C H -0.1037 0.8033 0.2052 0.059 Uiso 1 1 calc R
C46 C 0.3011(18) 0.9395(10) 0.2570(5) 0.041(2) Uani 1 1 d .
H46A H 0.3386 0.9195 0.2716 0.062 Uiso 1 1 calc R
H46B H 0.2893 0.9797 0.2688 0.062 Uiso 1 1 calc R
H46C H 0.3527 0.9460 0.2405 0.062 Uiso 1 1 calc R
C47 C 0.0868(19) 0.9340(10) 0.2132(5) 0.039(2) Uani 1 1 d .
H47A H 0.1446 0.9480 0.1993 0.058 Uiso 1 1 calc R
H47B H 0.0672 0.9702 0.2271 0.058 Uiso 1 1 calc R
H47C H 0.0142 0.9076 0.2003 0.058 Uiso 1 1 calc R
C48 C 0.0594(19) 0.8776(10) 0.2704(5) 0.039(2) Uani 1 1 d .
H48A H -0.0217 0.8550 0.2612 0.058 Uiso 1 1 calc R
H48B H 0.0569 0.9184 0.2836 0.058 Uiso 1 1 calc R
H48C H 0.0934 0.8537 0.2835 0.058 Uiso 1 1 calc R
C49 C 0.468(2) 1.0363(11) 0.3558(6) 0.051(3) Uani 1 1 d .
H49A H 0.4912 1.0562 0.3383 0.061 Uiso 1 1 calc R
H49B H 0.4786 1.0694 0.3756 0.061 Uiso 1 1 calc R
C50 C 0.341(2) 1.0017(11) 0.3488(6) 0.052(3) Uani 1 1 d .
H50A H 0.2915 1.0307 0.3448 0.062 Uiso 1 1 calc R
H50B H 0.3327 0.9686 0.3291 0.062 Uiso 1 1 calc R
C51 C 0.182(3) 0.9375(12) 0.3649(6) 0.060(4) Uani 1 1 d .
H51A H 0.1788 0.9033 0.3460 0.072 Uiso 1 1 calc R
H51B H 0.1259 0.9629 0.3598 0.072 Uiso 1 1 calc R
C52 C 0.143(3) 0.9105(12) 0.3921(6) 0.054(3) Uani 1 1 d .
H52A H 0.1505 0.9444 0.4114 0.065 Uiso 1 1 calc R
H52B H 0.0590 0.8875 0.3872 0.065 Uiso 1 1 calc R
C54 C 0.267(2) 0.8008(13) 0.4268(6) 0.055(3) Uani 1 1 d .
H54A H 0.2516 0.7846 0.4459 0.066 Uiso 1 1 calc R
H54B H 0.2410 0.7654 0.4080 0.066 Uiso 1 1 calc R
C55 C 0.455(2) 0.7781(12) 0.4302(7) 0.058(3) Uani 1 1 d .
H55A H 0.4359 0.7436 0.4109 0.070 Uiso 1 1 calc R
H55B H 0.4379 0.7607 0.4488 0.070 Uiso 1 1 calc R
C56 C 0.579(2) 0.8089(12) 0.4335(6) 0.053(3) Uani 1 1 d .
H56A H 0.5964 0.8438 0.4526 0.064 Uiso 1 1 calc R
H56B H 0.6286 0.7792 0.4366 0.064 Uiso 1 1 calc R
C57 C 0.735(2) 0.8575(14) 0.4088(7) 0.061(4) Uani 1 1 d .
H57A H 0.7810 0.8246 0.4084 0.074 Uiso 1 1 calc R
H57B H 0.7636 0.8901 0.4287 0.074 Uiso 1 1 calc R
C58 C 0.755(2) 0.8849(13) 0.3809(7) 0.059(3) Uani 1 1 d .
H58A H 0.8412 0.8985 0.3796 0.071 Uiso 1 1 calc R
H58B H 0.7186 0.8536 0.3611 0.071 Uiso 1 1 calc R
C59 C 0.729(2) 0.9684(12) 0.3609(6) 0.053(3) Uani 1 1 d .
H59A H 0.7055 0.9394 0.3397 0.064 Uiso 1 1 calc R
H59B H 0.8164 0.9854 0.3631 0.064 Uiso 1 1 calc R
C60 C 0.665(2) 1.0209(12) 0.3636(6) 0.053(3) Uani 1 1 d .
H60A H 0.6877 1.0500 0.3848 0.064 Uiso 1 1 calc R
H60B H 0.6860 1.0443 0.3473 0.064 Uiso 1 1 calc R
C61 C 0.4556(18) 0.3302(10) 0.3315(5) 0.036(2) Uani 1 1 d .
H61A H 0.4532 0.3592 0.3177 0.054 Uiso 1 1 calc R
H61B H 0.5166 0.3498 0.3496 0.054 Uiso 1 1 calc R
H61C H 0.3775 0.3198 0.3391 0.054 Uiso 1 1 calc R
C62 C 0.6483(19) 0.2792(10) 0.2970(5) 0.040(2) Uani 1 1 d .
H62A H 0.6755 0.2412 0.2882 0.060 Uiso 1 1 calc R
H62B H 0.7025 0.3038 0.3159 0.060 Uiso 1 1 calc R
H62C H 0.6476 0.3038 0.2811 0.060 Uiso 1 1 calc R
C63 C 0.504(2) 0.2103(11) 0.3391(5) 0.045(3) Uani 1 1 d .
H63A H 0.4289 0.1792 0.3372 0.067 Uiso 1 1 calc R
H63B H 0.5180 0.2380 0.3604 0.067 Uiso 1 1 calc R
H63C H 0.5698 0.1892 0.3357 0.067 Uiso 1 1 calc R
C64 C 0.4750(19) 0.1029(11) 0.2712(6) 0.044(3) Uani 1 1 d .
H64A H 0.5526 0.1255 0.2829 0.067 Uiso 1 1 calc R
H64B H 0.4849 0.0660 0.2558 0.067 Uiso 1 1 calc R
H64C H 0.4205 0.0899 0.2861 0.067 Uiso 1 1 calc R
C65 C 0.510(2) 0.1738(12) 0.2187(7) 0.061(4) Uani 1 1 d .
H65A H 0.4660 0.1900 0.2036 0.091 Uiso 1 1 calc R
H65B H 0.5321 0.1359 0.2076 0.091 Uiso 1 1 calc R
H65C H 0.5816 0.2052 0.2289 0.091 Uiso 1 1 calc R
C66 C 0.265(2) 0.1066(11) 0.2282(5) 0.042(3) Uani 1 1 d .
H66A H 0.2061 0.1026 0.2433 0.063 Uiso 1 1 calc R
H66B H 0.2753 0.0651 0.2178 0.063 Uiso 1 1 calc R
H66C H 0.2375 0.1266 0.2122 0.063 Uiso 1 1 calc R
C67 C 0.185(2) 0.2153(14) 0.3321(5) 0.059(4) Uani 1 1 d .
H67A H 0.2589 0.2022 0.3266 0.089 Uiso 1 1 calc R
H67B H 0.1757 0.2148 0.3542 0.089 Uiso 1 1 calc R
H67C H 0.1900 0.2575 0.3292 0.089 Uiso 1 1 calc R
C68 C -0.082(2) 0.1644(12) 0.3270(5) 0.052(4) Uani 1 1 d .
H68A H -0.0569 0.1698 0.3496 0.077 Uiso 1 1 calc R
H68B H -0.1459 0.1266 0.3196 0.077 Uiso 1 1 calc R
H68C H -0.1123 0.2005 0.3240 0.077 Uiso 1 1 calc R
C69 C 0.061(2) 0.0757(13) 0.2994(6) 0.055(3) Uani 1 1 d .
H69A H 0.0014 0.0484 0.2824 0.082 Uiso 1 1 calc R
H69B H 0.0487 0.0632 0.3193 0.082 Uiso 1 1 calc R
H69C H 0.1413 0.0724 0.2940 0.082 Uiso 1 1 calc R
C70 C -0.2139(17) 0.1082(9) 0.2549(5) 0.035(2) Uani 1 1 d .
H70A H -0.1918 0.0777 0.2658 0.053 Uiso 1 1 calc R
H70B H -0.2744 0.0867 0.2369 0.053 Uiso 1 1 calc R
H70C H -0.2463 0.1383 0.2698 0.053 Uiso 1 1 calc R
C71 C -0.0488(18) 0.0913(10) 0.2056(5) 0.037(2) Uani 1 1 d .
H71A H 0.0173 0.1109 0.1955 0.055 Uiso 1 1 calc R
H71B H -0.1205 0.0759 0.1902 0.055 Uiso 1 1 calc R
H71C H -0.0277 0.0564 0.2130 0.055 Uiso 1 1 calc R
C72 C -0.1310(18) 0.2126(9) 0.2250(5) 0.034(2) Uani 1 1 d .
H72A H -0.1598 0.2398 0.2422 0.051 Uiso 1 1 calc R
H72B H -0.1959 0.1935 0.2078 0.051 Uiso 1 1 calc R
H72C H -0.0647 0.2373 0.2170 0.051 Uiso 1 1 calc R
C73 C 0.396(2) 0.4810(10) 0.2999(6) 0.048(3) Uani 1 1 d .
H73A H 0.3365 0.5053 0.3059 0.071 Uiso 1 1 calc R
H73B H 0.4610 0.5061 0.2916 0.071 Uiso 1 1 calc R
H73C H 0.4287 0.4693 0.3185 0.071 Uiso 1 1 calc R
C74 C 0.2623(19) 0.4342(9) 0.2337(5) 0.037(2) Uani 1 1 d .
H74A H 0.2352 0.3981 0.2156 0.055 Uiso 1 1 calc R
H74B H 0.3243 0.4650 0.2278 0.055 Uiso 1 1 calc R
H74C H 0.1948 0.4528 0.2396 0.055 Uiso 1 1 calc R
C75 C 0.4492(18) 0.3713(10) 0.2545(5) 0.039(2) Uani 1 1 d .
H75A H 0.4964 0.3659 0.2729 0.059 Uiso 1 1 calc R
H75B H 0.5004 0.3980 0.2435 0.059 Uiso 1 1 calc R
H75C H 0.4161 0.3305 0.2400 0.059 Uiso 1 1 calc R
C76 C -0.0062(19) 0.3292(10) 0.3103(5) 0.041(2) Uani 1 1 d .
H76A H -0.0503 0.3100 0.2892 0.062 Uiso 1 1 calc R
H76B H -0.0582 0.3488 0.3242 0.062 Uiso 1 1 calc R
H76C H 0.0199 0.2972 0.3192 0.062 Uiso 1 1 calc R
C77 C 0.1958(19) 0.4250(10) 0.3489(5) 0.039(2) Uani 1 1 d .
H77A H 0.2322 0.3951 0.3571 0.058 Uiso 1 1 calc R
H77B H 0.1351 0.4369 0.3623 0.058 Uiso 1 1 calc R
H77C H 0.2574 0.4621 0.3491 0.058 Uiso 1 1 calc R
C78 C 0.0580(19) 0.4477(10) 0.2929(5) 0.039(2) Uani 1 1 d .
H78A H 0.1221 0.4817 0.2904 0.058 Uiso 1 1 calc R
H78B H 0.0078 0.4644 0.3084 0.058 Uiso 1 1 calc R
H78C H 0.0093 0.4285 0.2724 0.058 Uiso 1 1 calc R
C79 C -0.093(2) -0.0298(11) 0.1306(6) 0.051(3) Uani 1 1 d .
H79A H -0.0856 -0.0162 0.1541 0.061 Uiso 1 1 calc R
H79B H -0.0990 -0.0753 0.1248 0.061 Uiso 1 1 calc R
C80 C -0.206(2) -0.0145(11) 0.1161(6) 0.052(3) Uani 1 1 d .
H80A H -0.2118 -0.0260 0.0926 0.062 Uiso 1 1 calc R
H80B H -0.2785 -0.0382 0.1227 0.062 Uiso 1 1 calc R
C81 C -0.303(3) 0.0656(12) 0.1155(7) 0.060(4) Uani 1 1 d .
H81A H -0.3722 0.0456 0.1247 0.072 Uiso 1 1 calc R
H81B H -0.3173 0.0510 0.0921 0.072 Uiso 1 1 calc R
C82 C -0.284(2) 0.1358(11) 0.1253(6) 0.054(3) Uani 1 1 d .
H82A H -0.3571 0.1489 0.1194 0.065 Uiso 1 1 calc R
H82B H -0.2617 0.1510 0.1485 0.065 Uiso 1 1 calc R
C83 C -0.174(2) 0.2252(12) 0.1115(6) 0.054(3) Uani 1 1 d .
H83A H -0.1440 0.2485 0.1336 0.065 Uiso 1 1 calc R
H83B H -0.2514 0.2349 0.1058 0.065 Uiso 1 1 calc R
C84 C -0.087(2) 0.2433(13) 0.0896(6) 0.055(3) Uani 1 1 d .
H84A H -0.1139 0.2175 0.0678 0.066 Uiso 1 1 calc R
H84B H -0.0804 0.2875 0.0893 0.066 Uiso 1 1 calc R
C85 C 0.118(2) 0.2523(13) 0.0826(7) 0.058(3) Uani 1 1 d .
H85A H 0.1234 0.2960 0.0814 0.070 Uiso 1 1 calc R
H85B H 0.1012 0.2255 0.0607 0.070 Uiso 1 1 calc R
C86 C 0.232(2) 0.2458(12) 0.0984(6) 0.053(3) Uani 1 1 d .
H86A H 0.3004 0.2638 0.0881 0.064 Uiso 1 1 calc R
H86B H 0.2437 0.2682 0.1210 0.064 Uiso 1 1 calc R
C87 C 0.337(2) 0.1709(14) 0.1106(7) 0.061(4) Uani 1 1 d .
H87A H 0.4065 0.1889 0.1007 0.074 Uiso 1 1 calc R
H87B H 0.3491 0.1910 0.1335 0.074 Uiso 1 1 calc R
C88 C 0.324(2) 0.1040(13) 0.1056(7) 0.059(3) Uani 1 1 d .
H88A H 0.3081 0.0843 0.0826 0.071 Uiso 1 1 calc R
H88B H 0.3993 0.0953 0.1138 0.071 Uiso 1 1 calc R
C89 C 0.216(2) 0.0138(12) 0.1174(6) 0.053(3) Uani 1 1 d .
H89A H 0.2896 0.0048 0.1263 0.064 Uiso 1 1 calc R
H89B H 0.2004 -0.0073 0.0946 0.064 Uiso 1 1 calc R
C90 C 0.114(2) -0.0101(12) 0.1340(6) 0.053(3) Uani 1 1 d .
H90A H 0.1056 -0.0552 0.1324 0.064 Uiso 1 1 calc R
H90B H 0.1275 0.0117 0.1568 0.064 Uiso 1 1 calc R
C91 C 0.7240(19) 0.4463(9) -0.0529(5) 0.036(2) Uani 1 1 d .
H91A H 0.6547 0.4596 -0.0442 0.054 Uiso 1 1 calc R
H91B H 0.7306 0.4558 -0.0738 0.054 Uiso 1 1 calc R
H91C H 0.7965 0.4685 -0.0386 0.054 Uiso 1 1 calc R
C92 C 0.811(2) 0.3355(10) -0.0852(5) 0.040(2) Uani 1 1 d .
H92A H 0.8794 0.3277 -0.0734 0.060 Uiso 1 1 calc R
H92B H 0.8387 0.3684 -0.0962 0.060 Uiso 1 1 calc R
H92C H 0.7706 0.2973 -0.1009 0.060 Uiso 1 1 calc R
C93 C 0.554(2) 0.3246(11) -0.0786(5) 0.045(3) Uani 1 1 d .
H93A H 0.5464 0.2798 -0.0866 0.067 Uiso 1 1 calc R
H93B H 0.5418 0.3435 -0.0964 0.067 Uiso 1 1 calc R
H93C H 0.4944 0.3318 -0.0640 0.067 Uiso 1 1 calc R
C94 C 0.8880(19) 0.3080(11) 0.0215(6) 0.044(3) Uani 1 1 d .
H94A H 0.8242 0.2952 0.0341 0.067 Uiso 1 1 calc R
H94B H 0.9637 0.3242 0.0354 0.067 Uiso 1 1 calc R
H94C H 0.8948 0.2721 0.0050 0.067 Uiso 1 1 calc R
C95 C 0.847(2) 0.4398(12) 0.0346(7) 0.061(4) Uani 1 1 d .
H95A H 0.8249 0.4713 0.0247 0.091 Uiso 1 1 calc R
H95B H 0.9262 0.4567 0.0470 0.091 Uiso 1 1 calc R
H95C H 0.7885 0.4282 0.0487 0.091 Uiso 1 1 calc R
C96 C 0.985(2) 0.3940(11) -0.0173(5) 0.042(3) Uani 1 1 d .
H96A H 0.9974 0.3581 -0.0330 0.063 Uiso 1 1 calc R
H96B H 1.0558 0.4107 -0.0016 0.063 Uiso 1 1 calc R
H96C H 0.9710 0.4262 -0.0280 0.063 Uiso 1 1 calc R
C97 C 0.558(2) 0.0778(12) -0.0757(6) 0.051(5) Uani 1 1 d .
H97A H 0.5345 0.0383 -0.0695 0.077 Uiso 1 1 calc R
H97B H 0.6054 0.0721 -0.0936 0.077 Uiso 1 1 calc R
H97C H 0.4863 0.0913 -0.0820 0.077 Uiso 1 1 calc R
C98 C 0.756(2) 0.1030(12) -0.0228(6) 0.051(5) Uani 1 1 d .
H98A H 0.8038 0.1344 -0.0048 0.077 Uiso 1 1 calc R
H98B H 0.8085 0.0885 -0.0382 0.077 Uiso 1 1 calc R
H98C H 0.7132 0.0677 -0.0153 0.077 Uiso 1 1 calc R
C121 C 0.732(2) 0.1956(13) -0.0621(6) 0.055(3) Uani 1 1 d .
H12D H 0.6757 0.2116 -0.0741 0.082 Uiso 1 1 calc R
H12E H 0.7815 0.1752 -0.0767 0.082 Uiso 1 1 calc R
H12F H 0.7835 0.2301 -0.0462 0.082 Uiso 1 1 calc R
C100 C 0.4023(17) 0.0494(9) -0.0153(5) 0.035(2) Uani 1 1 d .
H10D H 0.3479 0.0511 -0.0332 0.053 Uiso 1 1 calc R
H10E H 0.3571 0.0277 -0.0012 0.053 Uiso 1 1 calc R
H10F H 0.4628 0.0269 -0.0232 0.053 Uiso 1 1 calc R
C101 C 0.5649(18) 0.1233(10) 0.0433(5) 0.037(2) Uani 1 1 d .
H10G H 0.6351 0.1073 0.0372 0.055 Uiso 1 1 calc R
H10H H 0.5149 0.0947 0.0536 0.055 Uiso 1 1 calc R
H10I H 0.5906 0.1644 0.0581 0.055 Uiso 1 1 calc R
C102 C 0.3467(17) 0.1652(10) 0.0195(5) 0.034(2) Uani 1 1 d .
H10J H 0.3722 0.2108 0.0251 0.051 Uiso 1 1 calc R
H10K H 0.3178 0.1508 0.0378 0.051 Uiso 1 1 calc R
H10L H 0.2823 0.1522 0.0018 0.051 Uiso 1 1 calc R
C103 C 0.122(2) 0.2266(11) -0.0303(6) 0.048(3) Uani 1 1 d .
H10M H 0.1361 0.2063 -0.0131 0.071 Uiso 1 1 calc R
H10N H 0.0629 0.1978 -0.0469 0.071 Uiso 1 1 calc R
H10O H 0.0932 0.2641 -0.0219 0.071 Uiso 1 1 calc R
C104 C 0.3145(19) 0.1767(9) -0.0654(5) 0.037(2) Uani 1 1 d .
H10P H 0.3827 0.1872 -0.0770 0.055 Uiso 1 1 calc R
H10Q H 0.2486 0.1477 -0.0800 0.055 Uiso 1 1 calc R
H10R H 0.3377 0.1571 -0.0487 0.055 Uiso 1 1 calc R
C105 C 0.2275(18) 0.2795(9) -0.0826(5) 0.039(2) Uani 1 1 d .
H10S H 0.1980 0.3174 -0.0755 0.059 Uiso 1 1 calc R
H10T H 0.1656 0.2480 -0.0975 0.059 Uiso 1 1 calc R
H10U H 0.2989 0.2891 -0.0933 0.059 Uiso 1 1 calc R
C106 C 0.2953(19) 0.4118(10) -0.0262(5) 0.041(2) Uani 1 1 d .
H10V H 0.3443 0.4154 -0.0436 0.062 Uiso 1 1 calc R
H10W H 0.2931 0.4535 -0.0141 0.062 Uiso 1 1 calc R
H10$ H 0.2140 0.3887 -0.0350 0.062 Uiso 1 1 calc R
C107 C 0.2698(19) 0.3669(10) 0.0344(5) 0.039(2) Uani 1 1 d .
H99G H 0.2454 0.4064 0.0412 0.058 Uiso 1 1 calc R
H99F H 0.3183 0.3598 0.0520 0.058 Uiso 1 1 calc R
H99E H 0.1988 0.3327 0.0278 0.058 Uiso 1 1 calc R
C108 C 0.5114(19) 0.4224(10) 0.0159(5) 0.039(2) Uani 1 1 d .
H99D H 0.5501 0.4056 0.0318 0.058 Uiso 1 1 calc R
H99C H 0.5021 0.4643 0.0257 0.058 Uiso 1 1 calc R
H50C H 0.5608 0.4243 -0.0015 0.058 Uiso 1 1 calc R
C109 C 1.015(2) 0.4693(11) 0.1199(6) 0.051(3) Uani 1 1 d .
H99B H 0.9804 0.4361 0.1006 0.061 Uiso 1 1 calc R
H99A H 1.1026 0.4773 0.1209 0.061 Uiso 1 1 calc R
C110 C 0.974(2) 0.5266(11) 0.1182(6) 0.052(3) Uani 1 1 d .
H11D H 1.0011 0.5586 0.1383 0.062 Uiso 1 1 calc R
H11E H 1.0084 0.5435 0.1008 0.062 Uiso 1 1 calc R
C111 C 0.796(3) 0.5594(12) 0.1097(7) 0.060(4) Uani 1 1 d .
H11F H 0.8346 0.5811 0.0944 0.072 Uiso 1 1 calc R
H11G H 0.8057 0.5898 0.1305 0.072 Uiso 1 1 calc R
C112 C 0.664(2) 0.5338(12) 0.0983(6) 0.054(3) Uani 1 1 d .
H11H H 0.6278 0.5677 0.0938 0.065 Uiso 1 1 calc R
H11I H 0.6545 0.5014 0.0783 0.065 Uiso 1 1 calc R
C113 C 0.485(2) 0.4750(13) 0.1086(6) 0.054(3) Uani 1 1 d .
H11J H 0.4872 0.4404 0.0903 0.065 Uiso 1 1 calc R
H11K H 0.4405 0.5032 0.1010 0.065 Uiso 1 1 calc R
C114 C 0.424(2) 0.4498(13) 0.1338(6) 0.055(3) Uani 1 1 d .
H11L H 0.4252 0.4841 0.1525 0.066 Uiso 1 1 calc R
H11M H 0.3398 0.4292 0.1257 0.066 Uiso 1 1 calc R
C115 C 0.437(3) 0.3802(12) 0.1662(7) 0.058(3) Uani 1 1 d .
H11N H 0.3499 0.3627 0.1604 0.070 Uiso 1 1 calc R
H11O H 0.4483 0.4124 0.1864 0.070 Uiso 1 1 calc R
C116 C 0.499(2) 0.3289(12) 0.1703(7) 0.053(3) Uani 1 1 d .
H11P H 0.4606 0.3058 0.1852 0.064 Uiso 1 1 calc R
H11Q H 0.4970 0.2992 0.1497 0.064 Uiso 1 1 calc R
C117 C 0.680(2) 0.3175(14) 0.1927(7) 0.061(4) Uani 1 1 d .
H11R H 0.6777 0.2813 0.1749 0.074 Uiso 1 1 calc R
H11S H 0.6427 0.3024 0.2102 0.074 Uiso 1 1 calc R
C118 C 0.808(2) 0.3542(13) 0.2039(7) 0.059(3) Uani 1 1 d .
H11T H 0.8099 0.3948 0.2184 0.071 Uiso 1 1 calc R
H11U H 0.8534 0.3305 0.2149 0.071 Uiso 1 1 calc R
C119 C 0.984(2) 0.3872(12) 0.1830(6) 0.053(3) Uani 1 1 d .
H11V H 1.0226 0.3557 0.1895 0.064 Uiso 1 1 calc R
H11W H 1.0006 0.4249 0.2007 0.064 Uiso 1 1 calc R
C120 C 1.032(2) 0.4030(12) 0.1538(6) 0.053(3) Uani 1 1 d .
H12G H 1.1200 0.4180 0.1577 0.064 Uiso 1 1 calc R
H12H H 1.0130 0.3656 0.1359 0.064 Uiso 1 1 calc R
K1 K 0.8543(4) 0.63914(19) 0.36840(9) 0.0285(4) Uani 1 1 d .
K2 K 0.4510(4) 0.89196(19) 0.38216(9) 0.0285(4) Uani 1 1 d .
K4 K 0.7234(4) 0.41524(19) 0.13650(9) 0.0285(4) Uani 1 1 d .
K3 K 0.0336(4) 0.13355(19) 0.12710(9) 0.0285(4) Uani 1 1 d D
N1 N 0.9270(12) 0.8335(6) 0.5346(3) 0.0214(8) Uani 1 1 d .
N2 N 1.1010(12) 0.7043(6) 0.5353(3) 0.0214(8) Uani 1 1 d .
N3 N 0.7525(12) 0.6598(6) 0.5240(3) 0.0214(8) Uani 1 1 d .
N4 N 0.3425(12) 0.6856(6) 0.2202(3) 0.0214(8) Uani 1 1 d .
N5 N 0.5202(12) 0.8550(6) 0.2205(3) 0.0214(8) Uani 1 1 d .
N6 N 0.1753(12) 0.8167(6) 0.2166(3) 0.0214(8) Uani 1 1 d .
N7 N 0.3884(12) 0.2200(6) 0.2760(3) 0.0214(8) Uani 1 1 d .
N8 N 0.0451(12) 0.1819(6) 0.2688(3) 0.0214(8) Uani 1 1 d .
N9 N 0.2167(12) 0.3565(6) 0.2828(3) 0.0214(8) Uani 1 1 d .
N10 N 0.7147(12) 0.3394(6) -0.0224(3) 0.0214(8) Uani 1 1 d .
N11 N 0.5617(12) 0.1734(6) -0.0149(3) 0.0214(8) Uani 1 1 d .
N12 N 0.3750(12) 0.2962(6) -0.0196(3) 0.0214(8) Uani 1 1 d .
O1 O 0.6020(14) 0.5953(7) 0.3556(3) 0.0431(18) Uani 1 1 d .
O2 O 0.7189(15) 0.7000(7) 0.3358(4) 0.0465(19) Uani 1 1 d .
O3 O 0.9588(15) 0.7105(7) 0.3269(3) 0.0446(19) Uani 1 1 d .
O4 O 1.0968(14) 0.6590(7) 0.3628(4) 0.0446(18) Uani 1 1 d .
O5 O 0.9879(15) 0.5458(8) 0.3780(4) 0.049(2) Uani 1 1 d .
O6 O 0.7436(14) 0.5304(7) 0.3838(4) 0.0452(18) Uani 1 1 d .
O7 O 0.5421(14) 0.9943(7) 0.3593(3) 0.0431(18) Uani 1 1 d .
O8 O 0.2996(15) 0.9753(7) 0.3723(4) 0.0465(19) Uani 1 1 d .
O9 O 0.2160(15) 0.8698(7) 0.3975(3) 0.0446(19) Uani 1 1 d .
O10 O 0.3861(14) 0.8233(7) 0.4280(4) 0.0446(18) Uani 1 1 d .
O11 O 0.6107(15) 0.8315(8) 0.4077(4) 0.049(2) Uani 1 1 d .
O12 O 0.7012(14) 0.9357(7) 0.3847(4) 0.0452(18) Uani 1 1 d .
O13 O 0.0064(14) 0.0005(7) 0.1195(3) 0.0431(18) Uani 1 1 d .
O14 O -0.1971(15) 0.0501(7) 0.1270(3) 0.0465(19) Uani 1 1 d .
O15 O -0.1892(15) 0.1598(7) 0.1089(3) 0.0446(19) Uani 1 1 d .
O16 O 0.0259(14) 0.2340(7) 0.1007(4) 0.0446(18) Uani 1 1 d .
O17 O 0.2256(15) 0.1807(8) 0.0956(4) 0.049(2) Uani 1 1 d .
O18 O 0.2299(14) 0.0780(7) 0.1211(4) 0.0452(18) Uani 1 1 d .
O19 O 0.9789(14) 0.4500(7) 0.1463(3) 0.0431(18) Uani 1 1 d .
O20 O 0.8465(15) 0.5109(7) 0.1126(3) 0.0465(19) Uani 1 1 d .
O21 O 0.6023(15) 0.5077(7) 0.1213(3) 0.0446(19) Uani 1 1 d .
O22 O 0.4836(14) 0.4068(7) 0.1424(4) 0.0446(18) Uani 1 1 d .
O23 O 0.6199(15) 0.3601(8) 0.1829(4) 0.049(2) Uani 1 1 d .
O24 O 0.8580(14) 0.3629(7) 0.1754(4) 0.0452(18) Uani 1 1 d .
Si1 Si 1.0326(5) 0.8847(2) 0.52016(12) 0.0282(5) Uani 1 1 d .
Si2 Si 0.8248(4) 0.8649(2) 0.55737(13) 0.0281(5) Uani 1 1 d .
Si3 Si 1.1975(5) 0.7409(3) 0.56873(13) 0.0321(6) Uani 1 1 d .
Si4 Si 1.1300(4) 0.6358(2) 0.51182(12) 0.0253(5) Uani 1 1 d .
Si5 Si 0.6337(4) 0.6247(2) 0.49465(13) 0.0277(5) Uani 1 1 d .
Si6 Si 0.7523(4) 0.6377(2) 0.55992(12) 0.0272(5) Uani 1 1 d .
Si7 Si 0.2386(5) 0.6407(2) 0.23712(12) 0.0282(5) Uani 1 1 d .
Si8 Si 0.4369(4) 0.6490(2) 0.19726(13) 0.0281(5) Uani 1 1 d .
Si9 Si 0.5105(5) 0.8642(3) 0.18166(13) 0.0321(6) Uani 1 1 d .
Si10 Si 0.6447(4) 0.8937(2) 0.24678(12) 0.0253(5) Uani 1 1 d .
Si11 Si 0.0691(4) 0.7767(2) 0.18510(13) 0.0277(5) Uani 1 1 d .
Si12 Si 0.1532(4) 0.8881(2) 0.23822(12) 0.0272(5) Uani 1 1 d .
Si13 Si 0.4928(5) 0.2574(2) 0.30842(12) 0.0282(5) Uani 1 1 d .
Si14 Si 0.4114(4) 0.1551(2) 0.24990(13) 0.0281(5) Uani 1 1 d .
Si15 Si 0.0467(5) 0.1571(3) 0.30402(13) 0.0321(6) Uani 1 1 d .
Si16 Si -0.0782(4) 0.1501(2) 0.24032(12) 0.0253(5) Uani 1 1 d .
Si17 Si 0.3248(4) 0.4084(2) 0.26829(13) 0.0277(5) Uani 1 1 d .
Si18 Si 0.1240(4) 0.3881(2) 0.30699(12) 0.0272(5) Uani 1 1 d .
Si19 Si 0.7052(5) 0.3602(2) -0.05729(12) 0.0282(5) Uani 1 1 d .
Si20 Si 0.8531(4) 0.3692(2) 0.00315(13) 0.0281(5) Uani 1 1 d .
Si21 Si 0.6475(5) 0.1375(3) -0.04185(13) 0.0321(6) Uani 1 1 d .
Si22 Si 0.4772(4) 0.1304(2) 0.00708(12) 0.0253(5) Uani 1 1 d .
Si23 Si 0.2659(4) 0.2485(2) -0.04733(13) 0.0277(5) Uani 1 1 d .
Si24 Si 0.3601(5) 0.3701(2) -0.00001(12) 0.0272(5) Uani 1 1 d .
Te1A Te 0.91543(13) 0.71552(8) 0.44748(3) 0.0324(3) Uani 0.9086(15) 1 d P
Te2A Te 0.38672(13) 0.81495(5) 0.30349(3) 0.0178(3) Uani 0.9086(15) 1 d P
Te3A Te 0.1890(5) 0.24622(15) 0.19412(4) 0.0189(3) Uani 0.9086(15) 1 d PD
Te4A Te 0.59730(10) 0.31059(6) 0.06603(3) 0.0204(3) Uani 0.9086(15) 1 d PD
Th1A Th 0.92466(7) 0.72792(4) 0.516650(18) 0.02087(17) Uani 0.9086(15) 1 d P
Th2A Th 0.35218(7) 0.79225(3) 0.234144(15) 0.00849(14) Uani 0.9086(15) 1 d P
Th3A Th 0.21371(7) 0.25253(3) 0.262296(18) 0.00955(15) Uani 0.9086(15) 1 d PD
Th4A Th 0.56190(6) 0.27874(4) -0.003530(17) 0.01591(16) Uani 0.9086(15) 1 d PD
C53 C 0.196(3) 0.8475(12) 0.4252(6) 0.054(3) Uani 1 1 d .
H53A H 0.1103 0.8286 0.4246 0.065 Uiso 1 1 calc R
H53B H 0.2194 0.8826 0.4443 0.065 Uiso 1 1 calc R
O101 O 0.5000 0.0000 0.5000 0.150(18) Uiso 1 2 d SD
O100 O 0.804(3) 0.5484(14) 0.2449(7) 0.119(10) Uiso 1 1 d D
C132 C 0.758(4) 0.5001(19) 0.2606(10) 0.129(17) Uiso 1 1 d D
C131 C 0.784(4) 0.5221(16) 0.2110(7) 0.102(12) Uiso 1 1 d D
O102 O 0.0000 0.0000 0.0000 0.084(9) Uiso 1 2 d SD
C133 C 0.780(5) 0.525(2) 0.2968(10) 0.140(18) Uiso 1 1 d D
C134 C -0.047(4) 0.073(2) 0.0482(9) 0.113(14) Uiso 1 1 d D
C99B C 0.028(4) 0.0622(9) 0.0205(9) 0.050(12) Uiso 0.50 1 d PD
C130 C 0.819(4) 0.5791(17) 0.1969(10) 0.103(12) Uiso 1 1 d D
C136 C 0.505(8) -0.011(3) 0.4660(4) 0.11(2) Uiso 0.50 1 d PD
C135 C 0.533(8) 0.046(2) 0.4818(12) 0.11(2) Uiso 0.50 1 d PD
Th1B Th 0.9448(8) 0.7418(5) 0.5084(2) 0.02087(17) Uani 0.0914(15) 1 d P
Te1B Te 0.9255(14) 0.7443(9) 0.4409(3) 0.0324(3) Uani 0.0914(15) 1 d P
Th2B Th 0.3126(7) 0.7878(3) 0.24031(17) 0.00849(14) Uani 0.0914(15) 1 d P
Te2B Te 0.3440(14) 0.8123(6) 0.3099(3) 0.0178(3) Uani 0.0914(15) 1 d P
Th3B Th 0.2025(9) 0.2387(4) 0.2547(2) 0.00955(15) Uani 0.0914(15) 1 d PD
Te3B Te 0.193(5) 0.2509(17) 0.1905(4) 0.0189(3) Uani 0.0914(15) 1 d PD
Te4B Te 0.5693(10) 0.2607(6) 0.0560(2) 0.0204(3) Uani 0.0914(15) 1 d PD
Th4B Th 0.5372(6) 0.2525(4) -0.01311(17) 0.01591(16) Uani 0.0914(15) 1 d PD
C137 C 0.543(5) 0.037(3) 0.4460(11) 0.16(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'
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'
Th Th -7.2400 8.8979 '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 116(3) . .
C20 C19 O1 110(2) . .
C19 C20 O2 111(2) . .
O2 C21 C22 107(2) . .
O3 C22 C21 107(2) . .
O3 C23 C24 109(2) . .
O4 C24 C23 107(2) . .
O4 C25 C26 109(2) . .
O5 C26 C25 109(2) . .
O5 C27 C28 109(2) . .
O6 C28 C27 107(2) . .
O6 C29 C30 106.7(19) . .
O1 C30 C29 111(2) . .
O7 C49 C50 110(2) . .
O8 C50 C49 114(2) . .
O8 C50 K2 51.7(11) . .
C49 C50 K2 82.9(14) . .
O8 C51 C52 111(2) . .
O9 C52 C51 109(2) . .
O10 C54 C53 114(2) . .
O10 C55 C56 108(2) . .
O11 C56 C55 113(2) . .
O11 C57 C58 109(2) . .
O12 C58 C57 108(2) . .
O12 C59 C60 110(2) . .
O7 C60 C59 107(2) . .
O13 C79 C80 109(2) . .
O14 C80 C79 107.5(19) . .
O14 C81 C82 107(2) . .
O15 C82 C81 106(2) . .
O15 C83 C84 108(2) . .
O16 C84 C83 108(2) . .
O16 C85 C86 108(2) . .
O17 C86 C85 108(2) . .
C88 C87 O17 107(2) . .
O18 C88 C87 111(2) . .
O18 C89 C90 110(2) . .
O13 C90 C89 109(2) . .
O19 C109 C110 110(2) . .
O20 C110 C109 108(2) . .
O20 C111 C112 109(2) . .
O21 C112 C111 112(2) . .
O21 C113 C114 109(2) . .
O22 C114 C113 109(2) . .
O22 C115 C116 109(2) . .
O23 C116 C115 105(2) . .
O23 C117 C118 105(2) . .
O24 C118 C117 105(2) . .
O24 C119 C120 107(2) . .
O19 C120 C119 108(2) . .
O6 K1 O4 118.4(5) . .
O6 K1 O2 119.3(5) . .
O4 K1 O2 117.7(5) . .
O6 K1 O3 154.4(5) . .
O4 K1 O3 58.5(5) . .
O2 K1 O3 59.3(5) . .
O6 K1 O1 59.7(5) . .
O4 K1 O1 162.7(5) . .
O2 K1 O1 59.8(5) . .
O3 K1 O1 114.8(5) . .
O6 K1 O5 58.7(5) . .
O4 K1 O5 59.7(5) . .
O2 K1 O5 158.1(5) . .
O3 K1 O5 112.0(5) . .
O1 K1 O5 115.4(5) . .
O6 K1 Te1B 103.1(5) . .
O4 K1 Te1B 87.5(4) . .
O2 K1 Te1B 100.7(4) . .
O3 K1 Te1B 102.1(5) . .
O1 K1 Te1B 109.7(4) . .
O5 K1 Te1B 100.9(4) . .
O6 K1 Te1A 91.0(3) . .
O4 K1 Te1A 90.1(3) . .
O2 K1 Te1A 110.3(3) . .
O3 K1 Te1A 113.8(3) . .
O1 K1 Te1A 106.9(3) . .
O5 K1 Te1A 91.6(3) . .
Te1B K1 Te1A 12.6(3) . .
O7 K2 O9 120.7(5) . .
O7 K2 O11 118.7(5) . .
O9 K2 O11 117.9(5) . .
O7 K2 O10 157.4(5) . .
O9 K2 O10 59.5(5) . .
O11 K2 O10 58.8(5) . .
O7 K2 O12 59.5(5) . .
O9 K2 O12 163.6(5) . .
O11 K2 O12 59.3(5) . .
O10 K2 O12 113.3(5) . .
O7 K2 O8 60.6(5) . .
O9 K2 O8 60.1(5) . .
O11 K2 O8 165.0(5) . .
O10 K2 O8 115.3(5) . .
O12 K2 O8 117.8(5) . .
O7 K2 Te2B 90.1(4) . .
O9 K2 Te2B 87.3(4) . .
O11 K2 Te2B 109.1(4) . .
O10 K2 Te2B 112.2(4) . .
O12 K2 Te2B 109.1(4) . .
O8 K2 Te2B 85.9(4) . .
O7 K2 Te2A 84.7(3) . .
O9 K2 Te2A 96.8(3) . .
O11 K2 Te2A 104.9(4) . .
O10 K2 Te2A 117.9(3) . .
O12 K2 Te2A 99.6(3) . .
O8 K2 Te2A 90.1(3) . .
Te2B K2 Te2A 9.5(3) . .
O7 K2 C50 42.2(5) . .
O9 K2 C50 79.9(5) . .
O11 K2 C50 160.8(6) . .
O10 K2 C50 136.9(6) . .
O12 K2 C50 101.6(6) . .
O8 K2 C50 21.7(5) . .
Te2B K2 C50 77.1(5) . .
Te2A K2 C50 78.2(4) . .
O22 K4 O20 118.9(5) . .
O22 K4 O23 60.3(5) . .
O20 K4 O23 156.1(5) . .
O22 K4 O24 119.3(5) . .
O20 K4 O24 117.3(5) . .
O23 K4 O24 59.2(5) . .
O22 K4 O19 164.2(5) . .
O20 K4 O19 59.5(5) . .
O23 K4 O19 114.1(5) . .
O24 K4 O19 58.1(5) . .
O22 K4 O21 58.7(5) . .
O20 K4 O21 60.3(5) . .
O23 K4 O21 112.3(5) . .
O24 K4 O21 156.1(5) . .
O19 K4 O21 116.4(5) . .
O22 K4 Te4A 79.3(3) . .
O20 K4 Te4A 99.3(3) . .
O23 K4 Te4A 103.7(4) . .
O24 K4 Te4A 112.3(3) . .
O19 K4 Te4A 116.4(3) . .
O21 K4 Te4A 91.2(3) . .
O16 K3 O18 119.6(5) . .
O16 K3 O17 60.2(5) . .
O18 K3 O17 59.4(5) . .
O16 K3 O15 59.4(5) . .
O18 K3 O15 157.6(5) . .
O17 K3 O15 115.1(5) . .
O16 K3 O13 149.7(5) . .
O18 K3 O13 58.6(5) . .
O17 K3 O13 110.1(5) . .
O15 K3 O13 109.8(5) . .
O16 K3 O14 115.7(5) . .
O18 K3 O14 116.1(5) . .
O17 K3 O14 151.4(5) . .
O15 K3 O14 56.8(4) . .
O13 K3 O14 57.6(4) . .
O16 K3 Te3B 82.2(7) . .
O18 K3 Te3B 90.6(12) . .
O17 K3 Te3B 81.7(8) . .
O15 K3 Te3B 110.7(12) . .
O13 K3 Te3B 126.7(8) . .
O14 K3 Te3B 126.8(8) . .
O16 K3 Te3A 85.2(3) . .
O18 K3 Te3A 90.4(3) . .
O17 K3 Te3A 84.5(4) . .
O15 K3 Te3A 111.3(3) . .
O13 K3 Te3A 124.0(3) . .
O14 K3 Te3A 124.1(3) . .
Te3B K3 Te3A 3.4(4) . .
Si1 N1 Si2 117.6(8) . .
Si1 N1 Th1B 103.0(7) . .
Si2 N1 Th1B 137.8(8) . .
Si1 N1 Th1A 115.8(7) . .
Si2 N1 Th1A 126.3(8) . .
Th1B N1 Th1A 13.7(3) . .
Si3 N2 Si4 117.2(8) . .
Si3 N2 Th1A 129.5(7) . .
Si4 N2 Th1A 113.2(7) . .
Si3 N2 Th1B 129.6(7) . .
Si4 N2 Th1B 112.2(7) . .
Th1A N2 Th1B 13.0(2) . .
Si5 N3 Si6 118.9(9) . .
Si5 N3 Th1A 124.0(8) . .
Si6 N3 Th1A 116.8(7) . .
Si5 N3 Th1B 117.3(7) . .
Si6 N3 Th1B 123.5(7) . .
Th1A N3 Th1B 6.74(19) . .
Si7 N4 Si8 117.8(8) . .
Si7 N4 Th2A 115.6(7) . .
Si8 N4 Th2A 126.3(8) . .
Si7 N4 Th2B 102.5(7) . .
Si8 N4 Th2B 139.5(8) . .
Th2A N4 Th2B 13.3(2) . .
Si10 N5 Si9 120.2(9) . .
Si10 N5 Th2A 123.7(8) . .
Si9 N5 Th2A 116.0(7) . .
Si10 N5 Th2B 121.8(7) . .
Si9 N5 Th2B 117.5(7) . .
Th2A N5 Th2B 4.69(16) . .
Si11 N6 Si12 116.5(8) . .
Si11 N6 Th2B 131.0(8) . .
Si12 N6 Th2B 111.2(7) . .
Si11 N6 Th2A 129.6(7) . .
Si12 N6 Th2A 113.8(7) . .
Th2B N6 Th2A 12.9(2) . .
Si14 N7 Si13 119.7(8) . .
Si14 N7 Th3A 115.0(7) . .
Si13 N7 Th3A 125.2(7) . .
Si14 N7 Th3B 105.8(7) . .
Si13 N7 Th3B 134.5(7) . .
Th3A N7 Th3B 9.3(2) . .
Si16 N8 Si15 118.5(8) . .
Si16 N8 Th3B 117.3(8) . .
Si15 N8 Th3B 123.3(8) . .
Si16 N8 Th3A 124.4(8) . .
Si15 N8 Th3A 117.0(7) . .
Th3B N8 Th3A 9.5(2) . .
Si18 N9 Si17 117.4(8) . .
Si18 N9 Th3A 128.7(8) . .
Si17 N9 Th3A 113.7(7) . .
Si18 N9 Th3B 129.1(8) . .
Si17 N9 Th3B 112.6(7) . .
Th3A N9 Th3B 5.2(2) . .
Si19 N10 Si20 117.6(8) . .
Si19 N10 Th4A 125.6(7) . .
Si20 N10 Th4A 116.8(7) . .
Si19 N10 Th4B 117.4(7) . .
Si20 N10 Th4B 124.3(7) . .
Th4A N10 Th4B 12.70(18) . .
Si22 N11 Si21 119.4(8) . .
Si22 N11 Th4B 116.6(8) . .
Si21 N11 Th4B 123.4(9) . .
Si22 N11 Th4A 115.7(7) . .
Si21 N11 Th4A 124.8(8) . .
Th4B N11 Th4A 12.1(3) . .
Si23 N12 Si24 120.8(8) . .
Si23 N12 Th4B 112.4(7) . .
Si24 N12 Th4B 126.8(8) . .
Si23 N12 Th4A 128.1(7) . .
Si24 N12 Th4A 111.0(7) . .
Th4B N12 Th4A 15.8(2) . .
C30 O1 C19 115.2(18) . .
C30 O1 K1 109.7(13) . .
C19 O1 K1 107.9(13) . .
C20 O2 C21 112.1(18) . .
C20 O2 K1 117.9(13) . .
C21 O2 K1 118.8(15) . .
C23 O3 C22 109.6(19) . .
C23 O3 K1 111.3(14) . .
C22 O3 K1 113.1(14) . .
C24 O4 C25 111.9(18) . .
C24 O4 K1 119.3(14) . .
C25 O4 K1 118.7(14) . .
C26 O5 C27 110.6(18) . .
C26 O5 K1 104.7(14) . .
C27 O5 K1 109.0(15) . .
C28 O6 C29 112.7(18) . .
C28 O6 K1 121.4(14) . .
C29 O6 K1 120.4(13) . .
C60 O7 C49 114.6(19) . .
C60 O7 K2 121.3(14) . .
C49 O7 K2 118.7(14) . .
C50 O8 C51 114.8(18) . .
C50 O8 K2 106.6(14) . .
C51 O8 K2 105.4(13) . .
C52 O9 C53 113.6(19) . .
C52 O9 K2 118.9(15) . .
C53 O9 K2 117.0(14) . .
C54 O10 C55 113.5(19) . .
C54 O10 K2 114.3(15) . .
C55 O10 K2 114.0(14) . .
C56 O11 C57 114.6(19) . .
C56 O11 K2 116.4(15) . .
C57 O11 K2 117.2(14) . .
C58 O12 C59 110.3(19) . .
C58 O12 K2 108.7(14) . .
C59 O12 K2 111.2(13) . .
C79 O13 C90 110.5(19) . .
C79 O13 K3 116.2(13) . .
C90 O13 K3 108.3(13) . .
C80 O14 C81 109.2(18) . .
C80 O14 K3 117.7(15) . .
C81 O14 K3 118.7(14) . .
C82 O15 C83 112.5(18) . .
C82 O15 K3 113.7(13) . .
C83 O15 K3 109.5(14) . .
C85 O16 C84 113.5(19) . .
C85 O16 K3 118.0(14) . .
C84 O16 K3 119.3(14) . .
C86 O17 C87 110.6(19) . .
C86 O17 K3 108.5(14) . .
C87 O17 K3 108.6(13) . .
C89 O18 C88 113.0(19) . .
C89 O18 K3 120.9(13) . .
C88 O18 K3 118.2(14) . .
C109 O19 C120 114.8(19) . .
C109 O19 K4 106.3(14) . .
C120 O19 K4 113.5(13) . .
C111 O20 C110 114.8(19) . .
C111 O20 K4 119.7(16) . .
C110 O20 K4 118.3(13) . .
C113 O21 C112 111.1(18) . .
C113 O21 K4 105.7(13) . .
C112 O21 K4 107.7(13) . .
C115 O22 C114 114.7(18) . .
C115 O22 K4 117.7(15) . .
C114 O22 K4 121.4(14) . .
C117 O23 C116 109.5(19) . .
C117 O23 K4 114.8(14) . .
C116 O23 K4 107.6(13) . .
C118 O24 C119 108.3(18) . .
C118 O24 K4 114.8(14) . .
C119 O24 K4 120.3(14) . .
N1 Si1 C3 113.0(9) . .
N1 Si1 C2 113.1(9) . .
C3 Si1 C2 108.6(10) . .
N1 Si1 C1 109.2(8) . .
C3 Si1 C1 105.3(10) . .
C2 Si1 C1 107.2(10) . .
N1 Si2 C5 111.6(9) . .
N1 Si2 C6 111.7(9) . .
C5 Si2 C6 106.9(12) . .
N1 Si2 C4 112.9(9) . .
C5 Si2 C4 105.9(12) . .
C6 Si2 C4 107.4(10) . .
N2 Si3 C7 110.3(9) . .
N2 Si3 C9 111.4(10) . .
C7 Si3 C9 107.3(12) . .
N2 Si3 C8 114.5(9) . .
C7 Si3 C8 106.2(11) . .
C9 Si3 C8 106.6(11) . .
N2 Si4 C12 110.0(8) . .
N2 Si4 C10 115.0(9) . .
C12 Si4 C10 104.2(9) . .
N2 Si4 C11 110.4(9) . .
C12 Si4 C11 108.0(9) . .
C10 Si4 C11 109.0(9) . .
N3 Si5 C15 112.9(8) . .
N3 Si5 C14 110.0(9) . .
C15 Si5 C14 109.9(10) . .
N3 Si5 C13 114.1(9) . .
C15 Si5 C13 105.4(10) . .
C14 Si5 C13 104.0(10) . .
N3 Si6 C17 115.4(9) . .
N3 Si6 C16 113.8(9) . .
C17 Si6 C16 106.5(10) . .
N3 Si6 C18 106.0(9) . .
C17 Si6 C18 104.3(10) . .
C16 Si6 C18 110.4(10) . .
N4 Si7 C32 113.4(9) . .
N4 Si7 C31 108.6(8) . .
C32 Si7 C31 106.8(10) . .
N4 Si7 C33 112.8(9) . .
C32 Si7 C33 107.1(10) . .
C31 Si7 C33 107.7(10) . .
N4 Si8 C36 112.6(9) . .
N4 Si8 C34 114.1(9) . .
C36 Si8 C34 106.0(10) . .
N4 Si8 C35 112.8(9) . .
C36 Si8 C35 107.9(12) . .
C34 Si8 C35 102.7(12) . .
N5 Si9 C37 116.8(9) . .
N5 Si9 C39 111.8(10) . .
C37 Si9 C39 107.9(12) . .
N5 Si9 C38 108.4(9) . .
C37 Si9 C38 101.7(11) . .
C39 Si9 C38 109.6(12) . .
N5 Si10 C41 113.9(8) . .
N5 Si10 C42 110.8(8) . .
C41 Si10 C42 105.2(9) . .
N5 Si10 C40 113.3(8) . .
C41 Si10 C40 105.2(9) . .
C42 Si10 C40 107.8(9) . .
N6 Si11 C45 112.2(9) . .
N6 Si11 C44 111.2(8) . .
C45 Si11 C44 104.8(10) . .
N6 Si11 C43 115.9(9) . .
C45 Si11 C43 105.4(10) . .
C44 Si11 C43 106.5(10) . .
N6 Si12 C48 111.6(9) . .
N6 Si12 C46 109.2(9) . .
C48 Si12 C46 107.6(10) . .
N6 Si12 C47 114.0(9) . .
C48 Si12 C47 109.0(10) . .
C46 Si12 C47 105.0(10) . .
N7 Si13 C61 112.2(8) . .
N7 Si13 C62 112.6(9) . .
C61 Si13 C62 107.7(10) . .
N7 Si13 C63 114.1(9) . .
C61 Si13 C63 103.4(10) . .
C62 Si13 C63 106.1(10) . .
N7 Si14 C66 109.9(8) . .
N7 Si14 C64 111.6(9) . .
C66 Si14 C64 105.4(10) . .
N7 Si14 C65 113.8(10) . .
C66 Si14 C65 106.6(12) . .
C64 Si14 C65 109.1(12) . .
N8 Si15 C69 114.4(9) . .
N8 Si15 C68 116.7(10) . .
C69 Si15 C68 105.7(12) . .
N8 Si15 C67 104.9(9) . .
C69 Si15 C67 110.3(13) . .
C68 Si15 C67 104.3(11) . .
N8 Si16 C72 110.9(8) . .
N8 Si16 C71 113.3(8) . .
C72 Si16 C71 108.3(9) . .
N8 Si16 C70 115.0(8) . .
C72 Si16 C70 104.1(9) . .
C71 Si16 C70 104.6(10) . .
N9 Si17 C75 111.1(8) . .
N9 Si17 C74 113.3(8) . .
C75 Si17 C74 106.5(10) . .
N9 Si17 C73 112.2(10) . .
C75 Si17 C73 106.1(10) . .
C74 Si17 C73 107.2(10) . .
N9 Si18 C76 111.4(9) . .
N9 Si18 C78 114.7(9) . .
C76 Si18 C78 103.7(10) . .
N9 Si18 C77 113.6(8) . .
C76 Si18 C77 105.7(10) . .
C78 Si18 C77 107.0(10) . .
N10 Si19 C93 108.9(9) . .
N10 Si19 C92 116.0(8) . .
C93 Si19 C92 105.9(11) . .
N10 Si19 C91 113.8(8) . .
C93 Si19 C91 105.4(10) . .
C92 Si19 C91 106.1(10) . .
N10 Si20 C94 109.5(9) . .
N10 Si20 C96 114.7(9) . .
C94 Si20 C96 105.5(10) . .
N10 Si20 C95 111.8(10) . .
C94 Si20 C95 110.0(13) . .
C96 Si20 C95 105.1(11) . .
N11 Si21 C98 112.8(9) . .
N11 Si21 C97 113.8(9) . .
C98 Si21 C97 109.0(11) . .
N11 Si21 C121 110.2(10) . .
C98 Si21 C121 108.2(12) . .
C97 Si21 C121 102.2(13) . .
N11 Si22 C101 113.0(9) . .
N11 Si22 C100 114.2(9) . .
C101 Si22 C100 106.8(10) . .
N11 Si22 C102 110.8(8) . .
C101 Si22 C102 108.9(9) . .
C100 Si22 C102 102.6(9) . .
N12 Si23 C104 109.7(8) . .
N12 Si23 C103 112.2(9) . .
C104 Si23 C103 109.0(10) . .
N12 Si23 C105 116.0(8) . .
C104 Si23 C105 103.2(10) . .
C103 Si23 C105 106.3(10) . .
N12 Si24 C106 113.6(9) . .
N12 Si24 C107 111.8(9) . .
C106 Si24 C107 109.2(10) . .
N12 Si24 C108 110.3(8) . .
C106 Si24 C108 103.7(10) . .
C107 Si24 C108 107.8(10) . .
Th1A Te1A K1 156.24(10) . .
Th2A Te2A K2 160.78(8) . .
Th3A Te3A K3 134.04(10) . .
Th4A Te4A K4 149.56(8) . .
N1 Th1A N3 115.0(5) . .
N1 Th1A N2 111.6(5) . .
N3 Th1A N2 113.2(5) . .
N1 Th1A Te1A 101.1(4) . .
N3 Th1A Te1A 105.6(3) . .
N2 Th1A Te1A 109.5(4) . .
N4 Th2A N6 112.0(5) . .
N4 Th2A N5 115.3(5) . .
N6 Th2A N5 111.4(5) . .
N4 Th2A Te2A 100.1(4) . .
N6 Th2A Te2A 111.6(3) . .
N5 Th2A Te2A 105.6(3) . .
N9 Th3A N8 115.8(5) . .
N9 Th3A N7 115.7(5) . .
N8 Th3A N7 110.4(5) . .
N9 Th3A Te3A 100.7(4) . .
N8 Th3A Te3A 103.7(4) . .
N7 Th3A Te3A 109.2(4) . .
N10 Th4A N11 114.5(5) . .
N10 Th4A N12 111.2(5) . .
N11 Th4A N12 111.7(5) . .
N10 Th4A Te4A 109.5(3) . .
N11 Th4A Te4A 101.3(4) . .
N12 Th4A Te4A 108.0(3) . .
O9 C53 C54 109(2) . .
C135 O101 C135 180(2) . 2_656
C135 O101 C136 52(4) . .
C135 O101 C136 128(4) 2_656 .
C135 O101 C136 128(4) . 2_656
C135 O101 C136 52(4) 2_656 2_656
C136 O101 C136 180.0(2) . 2_656
C132 O100 C131 108(3) . .
O100 C132 C133 111(4) . .
O100 C131 C130 104(3) . .
C99A O102 C99A 179.995(8) 2 .
C99A O102 C99B 66(3) 2 2
C99A O102 C99B 114(3) . 2
C99A O102 C99B 114(3) 2 .
C99A O102 C99B 66(3) . .
C99B O102 C99B 179.994(6) 2 .
C99B C134 C99A 62(2) . .
O102 C99B C134 116(3) . .
O101 C136 C137 129(4) . .
O101 C135 C137 130(4) . .
N1 Th1B N2 112.0(6) . .
N1 Th1B N3 103.4(6) . .
N2 Th1B N3 95.2(5) . .
N1 Th1B Te1B 106.1(6) . .
N2 Th1B Te1B 124.7(5) . .
N3 Th1B Te1B 113.4(5) . .
Th1B Te1B K1 137.9(7) . .
N6 Th2B N4 118.3(6) . .
N6 Th2B N5 101.4(5) . .
N4 Th2B N5 97.5(5) . .
N6 Th2B Te2B 120.7(6) . .
N4 Th2B Te2B 107.2(5) . .
N5 Th2B Te2B 108.4(5) . .
Th2B Te2B K2 155.8(5) . .
N8 Th3B N7 112.3(7) . .
N8 Th3B N9 108.2(6) . .
N7 Th3B N9 102.7(5) . .
N8 Th3B Te3B 117.8(10) . .
N7 Th3B Te3B 115.3(15) . .
N9 Th3B Te3B 97.9(10) . .
Th3B Te3B K3 122.8(8) . .
N11 Th4B N12 136.5(7) . .
N11 Th4B N10 118.9(6) . .
N12 Th4B N10 101.7(5) . .
N11 Th4B Te4B 81.7(5) . .
N12 Th4B Te4B 103.7(5) . .
N10 Th4B Te4B 104.7(5) . .
C136 C137 C135 49(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C99A O102 1.446(10) .
C99A C134 1.538(10) .
C1 Si1 1.90(2) .
C2 Si1 1.87(2) .
C3 Si1 1.86(2) .
C4 Si2 1.91(2) .
C5 Si2 1.86(2) .
C6 Si2 1.86(2) .
C7 Si3 1.85(3) .
C8 Si3 1.89(3) .
C9 Si3 1.86(2) .
C10 Si4 1.88(2) .
C11 Si4 1.89(2) .
C12 Si4 1.85(2) .
C13 Si5 1.86(2) .
C14 Si5 1.86(2) .
C15 Si5 1.83(2) .
C16 Si6 1.87(2) .
C17 Si6 1.87(2) .
C18 Si6 1.88(2) .
C19 C20 1.40(3) .
C19 O1 1.47(3) .
C20 O2 1.42(3) .
C21 O2 1.42(3) .
C21 C22 1.51(4) .
C22 O3 1.45(3) .
C23 O3 1.37(3) .
C23 C24 1.49(3) .
C24 O4 1.42(3) .
C25 O4 1.44(3) .
C25 C26 1.50(3) .
C26 O5 1.40(3) .
C27 O5 1.43(3) .
C27 C28 1.49(4) .
C28 O6 1.45(3) .
C29 O6 1.47(3) .
C29 C30 1.51(3) .
C30 O1 1.39(3) .
C31 Si7 1.87(2) .
C32 Si7 1.87(2) .
C33 Si7 1.88(2) .
C34 Si8 1.88(2) .
C35 Si8 1.90(2) .
C36 Si8 1.88(2) .
C37 Si9 1.87(3) .
C38 Si9 1.94(2) .
C39 Si9 1.87(3) .
C40 Si10 1.88(2) .
C41 Si10 1.86(2) .
C42 Si10 1.873(19) .
C43 Si11 1.89(3) .
C44 Si11 1.87(2) .
C45 Si11 1.85(2) .
C46 Si12 1.87(2) .
C47 Si12 1.89(2) .
C48 Si12 1.85(2) .
C49 O7 1.42(3) .
C49 C50 1.49(3) .
C50 O8 1.36(3) .
C50 K2 3.53(2) .
C51 O8 1.42(3) .
C51 C52 1.50(4) .
C52 O9 1.41(3) .
C54 O10 1.35(3) .
C54 C53 1.48(3) .
C55 O10 1.43(3) .
C55 C56 1.44(3) .
C56 O11 1.37(3) .
C57 O11 1.43(3) .
C57 C58 1.49(3) .
C58 O12 1.39(3) .
C59 O12 1.41(3) .
C59 C60 1.51(3) .
C60 O7 1.40(3) .
C61 Si13 1.87(2) .
C62 Si13 1.89(2) .
C63 Si13 1.90(2) .
C64 Si14 1.88(2) .
C65 Si14 1.89(3) .
C66 Si14 1.88(2) .
C67 Si15 1.99(2) .
C68 Si15 1.86(2) .
C69 Si15 1.85(3) .
C70 Si16 1.88(2) .
C71 Si16 1.88(2) .
C72 Si16 1.877(19) .
C73 Si17 1.89(2) .
C74 Si17 1.88(2) .
C75 Si17 1.87(2) .
C76 Si18 1.83(2) .
C77 Si18 1.89(2) .
C78 Si18 1.87(2) .
C79 O13 1.38(3) .
C79 C80 1.55(3) .
C80 O14 1.41(3) .
C81 O14 1.42(3) .
C81 C82 1.51(3) .
C82 O15 1.42(3) .
C83 O15 1.43(3) .
C83 C84 1.49(3) .
C84 O16 1.43(3) .
C85 O16 1.41(3) .
C85 C86 1.50(4) .
C86 O17 1.43(3) .
C87 C88 1.45(4) .
C87 O17 1.48(3) .
C88 O18 1.41(3) .
C89 O18 1.40(3) .
C89 C90 1.49(3) .
C90 O13 1.44(3) .
C91 Si19 1.88(2) .
C92 Si19 1.86(2) .
C93 Si19 1.85(2) .
C94 Si20 1.84(2) .
C95 Si20 1.88(2) .
C96 Si20 1.86(2) .
C97 Si21 1.85(2) .
C98 Si21 1.84(2) .
C121 Si21 1.88(2) .
C100 Si22 1.87(2) .
C101 Si22 1.87(2) .
C102 Si22 1.891(19) .
C103 Si23 1.88(2) .
C104 Si23 1.85(2) .
C105 Si23 1.89(2) .
C106 Si24 1.84(2) .
C107 Si24 1.88(2) .
C108 Si24 1.89(2) .
C109 O19 1.37(3) .
C109 C110 1.48(3) .
C110 O20 1.43(3) .
C111 O20 1.37(3) .
C111 C112 1.52(4) .
C112 O21 1.42(3) .
C113 O21 1.41(3) .
C113 C114 1.49(3) .
C114 O22 1.40(3) .
C115 O22 1.39(3) .
C115 C116 1.52(3) .
C116 O23 1.44(3) .
C117 O23 1.42(3) .
C117 C118 1.53(4) .
C118 O24 1.43(3) .
C119 O24 1.43(3) .
C119 C120 1.50(4) .
C120 O19 1.42(3) .
K1 O6 2.768(17) .
K1 O4 2.775(16) .
K1 O2 2.788(16) .
K1 O3 2.840(16) .
K1 O1 2.849(16) .
K1 O5 2.936(16) .
K1 Te1B 3.438(16) .
K1 Te1A 3.448(4) .
K2 O7 2.756(17) .
K2 O9 2.804(17) .
K2 O11 2.813(16) .
K2 O10 2.834(16) .
K2 O12 2.837(16) .
K2 O8 2.894(16) .
K2 Te2B 3.278(14) .
K2 Te2A 3.437(4) .
K4 O22 2.764(16) .
K4 O20 2.775(17) .
K4 O23 2.803(17) .
K4 O24 2.819(16) .
K4 O19 2.866(16) .
K4 O21 2.904(16) .
K4 Te4A 3.453(4) .
K3 O16 2.775(16) .
K3 O18 2.803(16) .
K3 O17 2.828(18) .
K3 O15 2.853(17) .
K3 O13 2.898(16) .
K3 O14 2.927(17) .
K3 Te3B 3.485(18) .
K3 Te3A 3.518(4) .
N1 Si1 1.747(15) .
N1 Si2 1.750(15) .
N1 Th1B 2.189(16) .
N1 Th1A 2.334(13) .
N2 Si3 1.708(15) .
N2 Si4 1.764(14) .
N2 Th1A 2.344(14) .
N2 Th1B 2.473(16) .
N3 Si5 1.737(15) .
N3 Si6 1.744(15) .
N3 Th1A 2.336(14) .
N3 Th1B 2.806(17) .
N4 Si7 1.720(15) .
N4 Si8 1.734(14) .
N4 Th2A 2.328(13) .
N4 Th2B 2.384(15) .
N5 Si10 1.722(15) .
N5 Si9 1.745(15) .
N5 Th2A 2.348(14) .
N5 Th2B 2.852(16) .
N6 Si11 1.724(15) .
N6 Si12 1.756(14) .
N6 Th2B 2.122(15) .
N6 Th2A 2.343(14) .
N7 Si14 1.723(14) .
N7 Si13 1.730(15) .
N7 Th3A 2.364(13) .
N7 Th3B 2.431(17) .
N8 Si16 1.741(15) .
N8 Si15 1.743(15) .
N8 Th3B 2.203(18) .
N8 Th3A 2.325(14) .
N9 Si18 1.699(15) .
N9 Si17 1.775(15) .
N9 Th3A 2.314(13) .
N9 Th3B 2.638(16) .
N10 Si19 1.689(15) .
N10 Si20 1.798(15) .
N10 Th4A 2.313(14) .
N10 Th4B 2.649(16) .
N11 Si22 1.719(15) .
N11 Si21 1.752(15) .
N11 Th4B 1.851(16) .
N11 Th4A 2.321(13) .
N12 Si23 1.695(15) .
N12 Si24 1.747(14) .
N12 Th4B 2.314(15) .
N12 Th4A 2.357(14) .
O9 C53 1.42(3) .
Te1A Th1A 2.9530(15) .
Te2A Th2A 2.9330(13) .
Te3A Th3A 2.9301(16) .
Te4A Th4A 2.9330(13) .
O101 C135 1.445(10) .
O101 C135 1.445(10) 2_656
O101 C136 1.454(10) .
O101 C136 1.454(10) 2_656
O100 C132 1.443(10) .
O100 C131 1.449(10) .
C132 C133 1.537(10) .
C131 C130 1.535(10) .
O102 C99A 1.446(10) 2
O102 C99B 1.450(10) 2
O102 C99B 1.450(10) .
C134 C99B 1.535(10) .
C136 C137 1.538(10) .
C135 C137 1.540(10) .
Th1B Te1B 2.946(17) .
Th2B Te2B 2.939(15) .
Th3B Te3B 2.863(17) .
Te4B Th4B 2.963(11) .
