#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:23:16 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133649.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_7133649
loop_
_publ_author_name
'Liu, Chenghuan'
'Schmidtmann, Marc'
'Müller, Thomas'
_publ_section_title
;
 Metal ion-driven formation of 2H-silolides and -germolides.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11295
_journal_page_last               11298
_journal_paper_doi               10.1039/d4cc03984j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C49 H75 K N2 O6 Si4 Te2'
_chemical_formula_sum            'C49 H75 K N2 O6 Si4 Te2'
_chemical_formula_weight         1194.798
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2022-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-07-05 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.4752(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6369(8)
_cell_length_b                   11.8608(4)
_cell_length_c                   22.6135(9)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.851
_cell_measurement_theta_min      2.272
_cell_volume                     5643.6(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.9999
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            387403
_diffrn_reflns_point_group_measured_fraction_full 0.9999
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         1.85
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0593 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.9400.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             2440.083
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.1031
_refine_diff_density_min         -0.8536
_refine_diff_density_rms         0.0882
_refine_ls_d_res_high            0.6200
_refine_ls_d_res_low             10.9955
_refine_ls_goodness_of_fit_ref   1.0480
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    162
_refine_ls_number_parameters     774
_refine_ls_number_reflns         24788
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.0473
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0206P)²+4.5262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              33
_reflns_limit_h_min              -34
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                22517
_reflns_number_total             24788
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cc03984j3.cif
_cod_data_source_block           lch1117te
_cod_depositor_comments
'Adding full bibliography for 7133645--7133649.cif.'
_cod_database_code               7133649
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O1C, O2C, O3C, C38C, C39C, C40C, C41C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: O4(0.85) O5(0.85) O21(0.85) C42(0.85) H42a(0.85) H42b(0.85)
 C43(0.85) H43a(0.85) H43b(0.85) C44(0.85) H44a(0.85) H44b(0.85) C45(0.85)
 H45a(0.85) H45b(0.85) C46(0.85) H46a(0.85) H46b(0.85) C47(0.85) H47a(0.85)
 H47b(0.85) C48(0.85) H48a(0.85) H48b(0.85) C49(0.85) H49a(0.85) H49b(0.85)
 O1(0.55) O2(0.55) C38(0.55) H38a(0.55) H38b(0.55) C39(0.55) H39a(0.55)
 H39b(0.55) C40(0.55) H40a(0.55) H40b(0.55) C41(0.55) H41a(0.55) H41b(0.55)
 O3(0.55) O1B(0.15) O2B(0.15) O3B(0.15) O4B(0.15) O5B(0.15) O6B(0.15)
 C38B(0.15) H38c(0.15) H38d(0.15) C39B(0.15) H39c(0.15) H39d(0.15) C40B(0.15)
 H40c(0.15) H40d(0.15) C41B(0.15) H41c(0.15) H41d(0.15) C42B(0.15) H42c(0.15)
 H42d(0.15) C43B(0.15) H43c(0.15) H43d(0.15) C44B(0.15) H44c(0.15) H44d(0.15)
 C45B(0.15) H45c(0.15) H45d(0.15) C46B(0.15) H46c(0.15) H46d(0.15) C47B(0.15)
 H47c(0.15) H47d(0.15) C48B(0.15) H48c(0.15) H48d(0.15) C49B(0.15) H49c(0.15)
 H49d(0.15) O1C(0.3) O2C(0.3) O3C(0.3) C38C(0.3) H38e(0.3) H38f(0.3) C39C(0.3)
 H39e(0.3) H39f(0.3) C40C(0.3) H40e(0.3) H40f(0.3) C41C(0.3) H41e(0.3) H41f(0.3)
4.a Secondary CH2 refined with riding coordinates:
 C38(H38a,H38b), C39(H39a,H39b), C40(H40a,H40b), C41(H41a,H41b), C42(H42a,
 H42b), C43(H43a,H43b), C44(H44a,H44b), C45(H45a,H45b), C46(H46a,H46b),
 C47(H47a,H47b), C48(H48a,H48b), C49(H49a,H49b), C38B(H38c,H38d), C39B(H39c,
 H39d), C40B(H40c,H40d), C41B(H41c,H41d), C42B(H42c,H42d), C43B(H43c,H43d),
 C44B(H44c,H44d), C45B(H45c,H45d), C46B(H46c,H46d), C47B(H47c,H47d), C48B(H48c,
 H48d), C49B(H49c,H49d), C38C(H38e,H38f), C39C(H39e,H39f), C40C(H40e,H40f),
 C41C(H41e,H41f)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,H20b,
 H20c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C31(H31a,H31b,H31c), C32(H32a,
 H32b,H32c), C33(H33a,H33b,H33c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c),
 C37(H37a,H37b,H37c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Te1 Te 0.118681(9) 0.43568(2) 0.353857(10) 0.03052(7) Uani 1.000000 . . .
Te2 Te 0.252961(10) 0.791811(16) 0.437916(9) 0.02409(6) Uani 1.000000 . . .
Si1 Si 0.232342(15) 0.45111(3) 0.394772(14) 0.01417(5) Uani 1.000000 . . .
Si2 Si 0.239378(18) 0.48053(3) 0.546012(16) 0.02186(7) Uani 1.000000 . . .
Si3 Si 0.277824(18) 0.28678(3) 0.290589(15) 0.01926(6) Uani 1.000000 . . .
Si4 Si 0.271201(15) 0.63435(3) 0.377983(14) 0.01474(5) Uani 1.000000 . . .
N1 N 0.35279(5) 0.63177(9) 0.36680(4) 0.01690(16) Uani 1.000000 . . .
N2 N 0.26985(5) 0.67723(8) 0.29890(4) 0.01719(16) Uani 1.000000 . . .
C1 C 0.26356(5) 0.41759(9) 0.47857(5) 0.01510(17) Uani 1.000000 . . .
C2 C 0.30411(5) 0.32865(9) 0.48069(5) 0.01398(16) Uani 1.000000 . . .
C3 C 0.31499(5) 0.28670(9) 0.42135(5) 0.01463(17) Uani 1.000000 . . .
C4 C 0.28167(5) 0.33760(9) 0.36959(5) 0.01583(18) Uani 1.000000 . . .
C5 C 0.33739(5) 0.26824(10) 0.53702(5) 0.01555(17) Uani 1.000000 . . .
C6 C 0.38125(6) 0.32361(11) 0.58281(5) 0.0202(2) Uani 1.000000 . . .
H6 H 0.39056(6) 0.40084(11) 0.57789(5) 0.0242(2) Uiso 1.000000 R . .
C7 C 0.41160(6) 0.26713(13) 0.63570(6) 0.0252(2) Uani 1.000000 . . .
H7 H 0.44102(6) 0.30620(13) 0.66666(6) 0.0302(3) Uiso 1.000000 R . .
C8 C 0.39897(6) 0.15416(13) 0.64324(6) 0.0264(3) Uani 1.000000 . . .
H8 H 0.41960(6) 0.11577(13) 0.67932(6) 0.0317(3) Uiso 1.000000 R . .
C9 C 0.35600(7) 0.09735(12) 0.59781(6) 0.0248(2) Uani 1.000000 . . .
H9 H 0.34735(7) 0.01981(12) 0.60269(6) 0.0298(3) Uiso 1.000000 R . .
C10 C 0.32559(6) 0.15395(10) 0.54512(5) 0.0196(2) Uani 1.000000 . . .
H10 H 0.29638(6) 0.11439(10) 0.51420(5) 0.0235(2) Uiso 1.000000 R . .
C11 C 0.36255(5) 0.19484(9) 0.42182(5) 0.01602(18) Uani 1.000000 . . .
C12 C 0.42737(6) 0.22044(10) 0.43456(5) 0.01924(19) Uani 1.000000 . . .
H12 H 0.44094(6) 0.29584(10) 0.44403(5) 0.0231(2) Uiso 1.000000 R . .
C13 C 0.47232(6) 0.13687(11) 0.43354(6) 0.0225(2) Uani 1.000000 . . .
H13 H 0.51619(6) 0.15560(11) 0.44197(6) 0.0270(3) Uiso 1.000000 R . .
C14 C 0.45308(7) 0.02603(11) 0.42021(6) 0.0242(2) Uani 1.000000 . . .
H14 H 0.48360(7) -0.03104(11) 0.41913(6) 0.0291(3) Uiso 1.000000 R . .
C15 C 0.38874(6) -0.00054(10) 0.40848(6) 0.0233(2) Uani 1.000000 . . .
H15 H 0.37536(6) -0.07629(10) 0.39991(6) 0.0279(3) Uiso 1.000000 R . .
C16 C 0.34391(6) 0.08314(10) 0.40924(6) 0.0194(2) Uani 1.000000 . . .
H16 H 0.30011(6) 0.06401(10) 0.40109(6) 0.0233(2) Uiso 1.000000 R . .
C17 C 0.16497(7) 0.56544(13) 0.52136(8) 0.0315(3) Uani 1.000000 . . .
H17a H 0.17335(18) 0.6310(6) 0.4980(5) 0.0472(4) Uiso 1.000000 GR . .
H17b H 0.1318(2) 0.5188(4) 0.4959(5) 0.0472(4) Uiso 1.000000 GR . .
H17c H 0.1508(4) 0.5910(10) 0.55725(8) 0.0472(4) Uiso 1.000000 GR . .
C18 C 0.30075(9) 0.57822(15) 0.59085(8) 0.0382(4) Uani 1.000000 . . .
H18a H 0.3381(3) 0.5347(2) 0.6114(5) 0.0573(5) Uiso 1.000000 GR . .
H18b H 0.3131(5) 0.6332(8) 0.56340(12) 0.0573(5) Uiso 1.000000 GR . .
H18c H 0.2831(3) 0.6178(9) 0.6212(5) 0.0573(5) Uiso 1.000000 GR . .
C19 C 0.22235(10) 0.36749(15) 0.59803(7) 0.0391(4) Uani 1.000000 . . .
H19a H 0.1910(5) 0.3148(7) 0.57486(16) 0.0586(6) Uiso 1.000000 GR . .
H19b H 0.26167(17) 0.3268(9) 0.6160(5) 0.0586(6) Uiso 1.000000 GR . .
H19c H 0.2055(7) 0.40184(19) 0.6304(4) 0.0586(6) Uiso 1.000000 GR . .
C20 C 0.25048(8) 0.40380(12) 0.23587(6) 0.0277(3) Uani 1.000000 . . .
H20a H 0.2086(3) 0.4297(7) 0.2396(4) 0.0415(4) Uiso 1.000000 GR . .
H20b H 0.2808(3) 0.4664(4) 0.2448(4) 0.0415(4) Uiso 1.000000 GR . .
H20c H 0.2477(6) 0.3769(3) 0.19435(7) 0.0415(4) Uiso 1.000000 GR . .
C21 C 0.35475(8) 0.23367(15) 0.27714(7) 0.0341(3) Uani 1.000000 . . .
H21a H 0.3868(2) 0.2935(4) 0.2865(6) 0.0512(5) Uiso 1.000000 GR . .
H21b H 0.3690(4) 0.1685(8) 0.3034(5) 0.0512(5) Uiso 1.000000 GR . .
H21c H 0.34876(18) 0.2112(11) 0.23447(17) 0.0512(5) Uiso 1.000000 GR . .
C22 C 0.21630(9) 0.17339(13) 0.27243(6) 0.0337(3) Uani 1.000000 . . .
H22a H 0.2305(3) 0.1076(5) 0.2983(5) 0.0506(5) Uiso 1.000000 GR . .
H22b H 0.1762(2) 0.2013(4) 0.2799(6) 0.0506(5) Uiso 1.000000 GR . .
H22c H 0.2100(5) 0.1518(8) 0.22960(18) 0.0506(5) Uiso 1.000000 GR . .
C23 C 0.33347(5) 0.67153(9) 0.31017(5) 0.01685(18) Uani 1.000000 . . .
C24 C 0.37518(6) 0.70563(10) 0.26922(5) 0.0198(2) Uani 1.000000 . . .
C25 C 0.39209(7) 0.62807(13) 0.22954(6) 0.0271(3) Uani 1.000000 . . .
H25 H 0.37608(7) 0.55325(13) 0.22767(6) 0.0325(3) Uiso 1.000000 R . .
C26 C 0.43235(8) 0.65974(15) 0.19263(7) 0.0331(3) Uani 1.000000 . . .
H26 H 0.44408(8) 0.60634(15) 0.16590(7) 0.0397(4) Uiso 1.000000 R . .
C27 C 0.45528(7) 0.76873(15) 0.19480(7) 0.0333(3) Uani 1.000000 . . .
H27 H 0.48272(7) 0.79019(15) 0.16951(7) 0.0400(4) Uiso 1.000000 R . .
C28 C 0.43836(7) 0.84668(13) 0.23372(7) 0.0298(3) Uani 1.000000 . . .
H28 H 0.45402(7) 0.92167(13) 0.23489(7) 0.0357(3) Uiso 1.000000 R . .
C29 C 0.39833(7) 0.81559(11) 0.27130(6) 0.0239(2) Uani 1.000000 . . .
H29 H 0.38694(7) 0.86914(11) 0.29815(6) 0.0287(3) Uiso 1.000000 R . .
C30 C 0.41697(5) 0.60746(10) 0.40459(5) 0.01695(18) Uani 1.000000 . . .
C31 C 0.40653(6) 0.55431(12) 0.46311(6) 0.0237(2) Uani 1.000000 . . .
H31a H 0.44776(6) 0.5387(9) 0.4907(2) 0.0356(3) Uiso 1.000000 GR . .
H31b H 0.3824(5) 0.6064(4) 0.4827(3) 0.0356(3) Uiso 1.000000 GR . .
H31c H 0.3828(5) 0.4837(5) 0.45339(9) 0.0356(3) Uiso 1.000000 GR . .
C32 C 0.45415(6) 0.71687(11) 0.42058(6) 0.0228(2) Uani 1.000000 . . .
H32a H 0.4307(3) 0.7676(4) 0.4417(5) 0.0342(3) Uiso 1.000000 GR . .
H32b H 0.4959(2) 0.70022(15) 0.4471(4) 0.0342(3) Uiso 1.000000 GR . .
H32c H 0.4598(5) 0.7531(5) 0.38325(7) 0.0342(3) Uiso 1.000000 GR . .
C33 C 0.45235(6) 0.52397(11) 0.37262(6) 0.0232(2) Uani 1.000000 . . .
H33a H 0.4620(5) 0.5601(3) 0.3369(3) 0.0348(3) Uiso 1.000000 GR . .
H33b H 0.4920(3) 0.5009(8) 0.40070(18) 0.0348(3) Uiso 1.000000 GR . .
H33c H 0.4256(2) 0.4575(5) 0.3599(5) 0.0348(3) Uiso 1.000000 GR . .
C34 C 0.22393(6) 0.73575(10) 0.24900(6) 0.0209(2) Uani 1.000000 . . .
C35 C 0.15799(6) 0.70489(13) 0.25738(7) 0.0280(3) Uani 1.000000 . . .
H35a H 0.1522(2) 0.62299(17) 0.2540(6) 0.0420(4) Uiso 1.000000 GR . .
H35b H 0.1538(2) 0.7297(10) 0.2976(2) 0.0420(4) Uiso 1.000000 GR . .
H35c H 0.12557(7) 0.7421(9) 0.2259(4) 0.0420(4) Uiso 1.000000 GR . .
C36 C 0.23038(8) 0.69605(12) 0.18634(6) 0.0285(3) Uani 1.000000 . . .
H36a H 0.2722(2) 0.7176(10) 0.1804(2) 0.0427(4) Uiso 1.000000 GR . .
H36b H 0.2259(6) 0.61387(17) 0.1837(2) 0.0427(4) Uiso 1.000000 GR . .
H36c H 0.1972(4) 0.7312(9) 0.15479(7) 0.0427(4) Uiso 1.000000 GR . .
C37 C 0.23356(7) 0.86358(11) 0.25513(7) 0.0278(3) Uani 1.000000 . . .
H37a H 0.2330(6) 0.88683(18) 0.29659(18) 0.0416(4) Uiso 1.000000 GR . .
H37b H 0.2745(3) 0.88370(17) 0.2466(6) 0.0416(4) Uiso 1.000000 GR . .
H37c H 0.1993(3) 0.90196(12) 0.2262(4) 0.0416(4) Uiso 1.000000 GR . .
K1 K 0.090814(15) 0.82549(3) 0.446866(14) 0.02744(6) Uani 1.000000 . . .
O1 O 0.02302(10) 0.83911(19) 0.32596(10) 0.0257(4) Uani 0.550000 . . 1
O2 O -0.03184(13) 0.70628(18) 0.40004(11) 0.0372(5) Uani 0.550000 . . 1
O3 O -0.00120(14) 0.7667(3) 0.51280(13) 0.0356(5) Uani 0.550000 . . 1
O4 O 0.09749(6) 0.90476(12) 0.57068(6) 0.0285(2) Uani 0.850000 . . 1
O5 O 0.09034(5) 1.02760(10) 0.37820(5) 0.0224(2) Uani 0.850000 . . 1
O21 O 0.17042(6) 1.01620(11) 0.49793(5) 0.0248(2) Uani 0.850000 . . 1
C38 C -0.03351(14) 0.7769(2) 0.30400(13) 0.0312(5) Uani 0.550000 . . 1
H38a H -0.07074(14) 0.8209(2) 0.30930(13) 0.0375(6) Uiso 0.550000 R . 1
H38b H -0.03886(14) 0.7604(2) 0.26018(13) 0.0375(6) Uiso 0.550000 R . 1
C39 C -0.0285(3) 0.6678(5) 0.3398(2) 0.063(2) Uani 0.550000 . . 1
H39a H 0.0122(3) 0.6290(5) 0.3409(2) 0.076(3) Uiso 0.550000 R . 1
H39b H -0.0641(3) 0.6163(5) 0.3224(2) 0.076(3) Uiso 0.550000 R . 1
C40 C -0.02431(19) 0.6115(3) 0.44017(17) 0.0386(7) Uani 0.550000 . . 1
H40a H -0.05820(19) 0.5556(3) 0.42474(17) 0.0463(8) Uiso 0.550000 R . 1
H40b H 0.01723(19) 0.5751(3) 0.44194(17) 0.0463(8) Uiso 0.550000 R . 1
C41 C -0.0276(5) 0.6478(9) 0.4998(5) 0.0353(15) Uani 0.550000 . . 1
H41a H -0.0031(5) 0.5952(9) 0.5304(5) 0.0424(18) Uiso 0.550000 R . 1
H41b H -0.0724(5) 0.6462(9) 0.5032(5) 0.0424(18) Uiso 0.550000 R . 1
C42 C 0.02085(10) 0.7678(2) 0.58024(10) 0.0386(4) Uani 0.850000 . . 1
H42a H -0.01437(10) 0.7495(2) 0.59978(10) 0.0463(5) Uiso 0.850000 R . 1
H42b H 0.05587(10) 0.7134(2) 0.59418(10) 0.0463(5) Uiso 0.850000 R . 1
C43 C 0.04317(8) 0.8855(2) 0.59402(8) 0.0318(4) Uani 0.850000 . . 1
H43a H 0.05383(8) 0.8978(2) 0.63854(8) 0.0381(4) Uiso 0.850000 R . 1
H43b H 0.00907(8) 0.9390(2) 0.57534(8) 0.0381(4) Uiso 0.850000 R . 1
C44 C 0.12278(8) 1.01425(17) 0.58547(8) 0.0299(3) Uani 0.850000 . . 1
H44a H 0.09145(8) 1.07204(17) 0.56630(8) 0.0359(4) Uiso 0.850000 R . 1
H44b H 0.13265(8) 1.02551(17) 0.63006(8) 0.0359(4) Uiso 0.850000 R . 1
C45 C 0.18235(8) 1.02503(17) 0.56234(7) 0.0291(3) Uani 0.850000 . . 1
H45a H 0.21263(8) 0.96528(17) 0.58096(7) 0.0349(4) Uiso 0.850000 R . 1
H45b H 0.20245(8) 1.09881(17) 0.57514(7) 0.0349(4) Uiso 0.850000 R . 1
C46 C 0.15007(8) 1.11927(14) 0.46709(7) 0.0243(3) Uani 0.850000 . . 1
H46a H 0.18159(8) 1.17948(14) 0.48179(7) 0.0292(3) Uiso 0.850000 R . 1
H46b H 0.10877(8) 1.14283(14) 0.47484(7) 0.0292(3) Uiso 0.850000 R . 1
C47 C 0.14357(8) 1.09995(14) 0.40048(8) 0.0236(3) Uani 0.850000 . . 1
H47a H 0.13718(8) 1.17280(14) 0.37853(8) 0.0283(3) Uiso 0.850000 R . 1
H47b H 0.18276(8) 1.06471(14) 0.39358(8) 0.0283(3) Uiso 0.850000 R . 1
C48 C 0.08548(10) 1.00077(19) 0.31617(8) 0.0313(4) Uani 0.850000 . . 1
H48a H 0.12312(10) 0.95664(19) 0.31214(8) 0.0376(4) Uiso 0.850000 R . 1
H48b H 0.08434(10) 1.07106(19) 0.29232(8) 0.0376(4) Uiso 0.850000 R . 1
C49 C 0.02648(10) 0.93391(19) 0.29196(9) 0.0320(4) Uani 0.850000 . . 1
H49a H -0.01105(10) 0.98200(19) 0.29139(9) 0.0384(4) Uiso 0.850000 R . 1
H49b H 0.02522(10) 0.91126(19) 0.24956(9) 0.0384(4) Uiso 0.850000 R . 1
O1B O -0.0320(4) 0.7978(7) 0.3369(4) 0.0342(15) Uiso 0.150000 . . 2
O2B O -0.0040(5) 0.6410(9) 0.4357(5) 0.038(2) Uiso 0.150000 . . 2
O3B O 0.0160(4) 0.7912(7) 0.5352(4) 0.0286(15) Uiso 0.150000 . . 2
O4B O 0.1081(3) 0.9596(6) 0.5452(3) 0.0256(12) Uiso 0.150000 . . 2
O5B O 0.1190(3) 1.0499(6) 0.4340(3) 0.0242(12) Uiso 0.150000 . . 2
O6B O 0.0733(3) 0.9265(6) 0.3292(3) 0.0253(12) Uiso 0.150000 . . 2
C38B C -0.0740(6) 0.7092(11) 0.3429(6) 0.039(2) Uiso 0.150000 . . 2
H38c H -0.1049(6) 0.7365(11) 0.3657(6) 0.047(3) Uiso 0.150000 R . 2
H38d H -0.0979(6) 0.6849(11) 0.3021(6) 0.047(3) Uiso 0.150000 R . 2
C39B C -0.0376(6) 0.6110(11) 0.3757(6) 0.039(2) Uiso 0.150000 . . 2
H39c H -0.0071(6) 0.5835(11) 0.3525(6) 0.047(3) Uiso 0.150000 R . 2
H39d H -0.0676(6) 0.5489(11) 0.3781(6) 0.047(3) Uiso 0.150000 R . 2
C40B C -0.0426(7) 0.6490(14) 0.4746(6) 0.030(3) Uiso 0.150000 . . 2
H40c H -0.0754(7) 0.7072(14) 0.4601(6) 0.036(3) Uiso 0.150000 R . 2
H40d H -0.0643(7) 0.5760(14) 0.4764(6) 0.036(3) Uiso 0.150000 R . 2
C41B C -0.0033(6) 0.6806(10) 0.5386(5) 0.035(2) Uiso 0.150000 . . 2
H41c H 0.0340(6) 0.6304(10) 0.5508(5) 0.042(3) Uiso 0.150000 R . 2
H41d H -0.0295(6) 0.6736(10) 0.5689(5) 0.042(3) Uiso 0.150000 R . 2
C42B C 0.0490(5) 0.8299(10) 0.5917(5) 0.0279(18) Uiso 0.150000 . . 2
H42c H 0.0215(5) 0.8248(10) 0.6211(5) 0.033(2) Uiso 0.150000 R . 2
H42d H 0.0870(5) 0.7823(10) 0.6069(5) 0.033(2) Uiso 0.150000 R . 2
C43B C 0.0692(5) 0.9514(9) 0.5867(5) 0.0297(18) Uiso 0.150000 . . 2
H43c H 0.0927(5) 0.9787(9) 0.6270(5) 0.036(2) Uiso 0.150000 R . 2
H43d H 0.0311(5) 0.9994(9) 0.5729(5) 0.036(2) Uiso 0.150000 R . 2
C44B C 0.1303(5) 1.0706(9) 0.5406(5) 0.0292(17) Uiso 0.150000 . . 2
H44c H 0.0942(5) 1.1242(9) 0.5337(5) 0.035(2) Uiso 0.150000 R . 2
H44d H 0.1607(5) 1.0919(9) 0.5789(5) 0.035(2) Uiso 0.150000 R . 2
C45B C 0.1622(4) 1.0753(9) 0.4885(4) 0.0227(14) Uiso 0.150000 . . 2
H45c H 0.1978(4) 1.0206(9) 0.4955(4) 0.0272(17) Uiso 0.150000 R . 2
H45d H 0.1800(4) 1.1516(9) 0.4860(4) 0.0272(17) Uiso 0.150000 R . 2
C46B C 0.1462(4) 1.0634(9) 0.3826(4) 0.0227(16) Uiso 0.150000 . . 2
H46c H 0.1621(4) 1.1413(9) 0.3808(4) 0.0273(19) Uiso 0.150000 R . 2
H46d H 0.1820(4) 1.0104(9) 0.3850(4) 0.0273(19) Uiso 0.150000 R . 2
C47B C 0.0946(6) 1.0391(10) 0.3280(5) 0.029(2) Uiso 0.150000 . . 2
H47c H 0.1105(6) 1.0513(10) 0.2909(5) 0.035(3) Uiso 0.150000 R . 2
H47d H 0.0587(6) 1.0913(10) 0.3268(5) 0.035(3) Uiso 0.150000 R . 2
C48B C 0.0235(7) 0.8988(12) 0.2787(6) 0.036(3) Uiso 0.150000 . . 2
H48c H -0.0095(7) 0.9583(12) 0.2727(6) 0.043(3) Uiso 0.150000 R . 2
H48d H 0.0402(7) 0.8950(12) 0.2416(6) 0.043(3) Uiso 0.150000 R . 2
C49B C -0.0045(5) 0.7908(10) 0.2885(5) 0.0310(19) Uiso 0.150000 . . 2
H49c H 0.0289(5) 0.7320(10) 0.2963(5) 0.037(2) Uiso 0.150000 R . 2
H49d H -0.0368(5) 0.7693(10) 0.2516(5) 0.037(2) Uiso 0.150000 R . 2
O1C O 0.0491(3) 0.8207(4) 0.3206(2) 0.0367(10) Uani 0.300000 . U 3
O2C O -0.0034(2) 0.6746(5) 0.3982(3) 0.0490(12) Uani 0.300000 . U 3
O3C O 0.0165(2) 0.7312(3) 0.5227(2) 0.0223(8) Uani 0.300000 . U 3
C38C C 0.0118(4) 0.7260(7) 0.2969(4) 0.0520(17) Uani 0.300000 . U 3
H38e H -0.0085(4) 0.7396(7) 0.2536(4) 0.062(2) Uiso 0.300000 R . 3
H38f H 0.0397(4) 0.6592(7) 0.2992(4) 0.062(2) Uiso 0.300000 R . 3
C39C C -0.0383(3) 0.7022(9) 0.3306(4) 0.0439(18) Uani 0.300000 . U 3
H39e H -0.0646(3) 0.6373(9) 0.3122(4) 0.053(2) Uiso 0.300000 R . 3
H39f H -0.0663(3) 0.7686(9) 0.3293(4) 0.053(2) Uiso 0.300000 R . 3
C40C C -0.05775(19) 0.6670(3) 0.4246(2) 0.0207(7) Uani 0.300000 . U 3
H40e H -0.08610(19) 0.7324(3) 0.4117(2) 0.0249(8) Uiso 0.300000 R . 3
H40f H -0.08194(19) 0.5974(3) 0.4104(2) 0.0249(8) Uiso 0.300000 R . 3
C41C C -0.0351(9) 0.6653(16) 0.4945(8) 0.029(2) Uani 0.300000 . U 3
H41e H -0.0248(9) 0.5861(16) 0.5069(8) 0.034(2) Uiso 0.300000 R . 3
H41f H -0.0716(9) 0.6877(16) 0.5114(8) 0.034(2) Uiso 0.300000 R . 3
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
K 0.21174 0.26561 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42280 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14070 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Te -0.41596 1.76393 19.96440 19.01380 6.14487 2.52390 4.81742 0.42088 28.52840
70.84030 4.35200 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si4 Si1 Te1 111.764(15) . . ?
C1 Si1 Te1 117.27(4) . . ?
C1 Si1 Si4 106.98(4) . . ?
C4 Si1 Te1 115.21(4) . . ?
C4 Si1 Si4 110.85(4) . . ?
C4 Si1 C1 93.27(5) . . ?
C17 Si2 C1 110.81(6) . . ?
C18 Si2 C1 112.89(7) . . ?
C18 Si2 C17 106.30(8) . . ?
C19 Si2 C1 110.95(6) . . ?
C19 Si2 C17 106.89(8) . . ?
C19 Si2 C18 108.71(9) . . ?
C20 Si3 C4 109.35(6) . . ?
C21 Si3 C4 114.91(6) . . ?
C21 Si3 C20 107.46(7) . . ?
C22 Si3 C4 108.23(6) . . ?
C22 Si3 C20 106.89(7) . . ?
C22 Si3 C21 109.71(8) . . ?
Si1 Si4 Te2 120.567(16) . . ?
N1 Si4 Te2 112.37(3) . . ?
N1 Si4 Si1 112.98(4) . . ?
N2 Si4 Te2 111.39(3) . . ?
N2 Si4 Si1 118.39(4) . . ?
N2 Si4 N1 70.85(4) . . ?
C23 Si4 Te2 115.21(3) . . ?
C23 Si4 Si1 124.08(3) . . ?
C23 Si4 N1 35.40(4) . . ?
C23 Si4 N2 35.55(4) . . ?
C23 N1 Si4 91.71(7) . . ?
C30 N1 Si4 136.46(8) . . ?
C30 N1 C23 131.60(10) . . ?
C23 N2 Si4 91.04(7) . . ?
C34 N2 Si4 135.77(8) . . ?
C34 N2 C23 129.86(10) . . ?
Si2 C1 Si1 128.69(6) . . ?
C2 C1 Si1 105.83(7) . . ?
C2 C1 Si2 125.22(8) . . ?
C3 C2 C1 117.28(9) . . ?
C5 C2 C1 125.38(9) . . ?
C5 C2 C3 117.33(9) . . ?
C4 C3 C2 117.31(9) . . ?
C11 C3 C2 119.07(9) . . ?
C11 C3 C4 123.59(9) . . ?
Si3 C4 Si1 128.06(6) . . ?
C3 C4 Si1 106.26(8) . . ?
C3 C4 Si3 125.05(8) . . ?
C6 C5 C2 121.13(10) . . ?
C10 C5 C2 120.69(10) . . ?
C10 C5 C6 118.18(10) . . ?
H6 C6 C5 119.56(7) . . ?
C7 C6 C5 120.89(12) . . ?
C7 C6 H6 119.56(8) . . ?
H7 C7 C6 119.90(8) . . ?
C8 C7 C6 120.20(12) . . ?
C8 C7 H7 119.90(7) . . ?
H8 C8 C7 120.16(7) . . ?
C9 C8 C7 119.69(11) . . ?
C9 C8 H8 120.16(8) . . ?
H9 C9 C8 119.98(8) . . ?
C10 C9 C8 120.04(12) . . ?
C10 C9 H9 119.98(8) . . ?
C9 C10 C5 121.00(12) . . ?
H10 C10 C5 119.50(7) . . ?
H10 C10 C9 119.50(8) . . ?
C12 C11 C3 119.89(10) . . ?
C16 C11 C3 121.63(10) . . ?
C16 C11 C12 118.48(10) . . ?
H12 C12 C11 119.57(7) . . ?
C13 C12 C11 120.86(11) . . ?
C13 C12 H12 119.57(8) . . ?
H13 C13 C12 119.95(8) . . ?
C14 C13 C12 120.10(12) . . ?
C14 C13 H13 119.95(7) . . ?
H14 C14 C13 120.29(7) . . ?
C15 C14 C13 119.42(11) . . ?
C15 C14 H14 120.29(7) . . ?
H15 C15 C14 119.81(7) . . ?
C16 C15 C14 120.38(12) . . ?
C16 C15 H15 119.81(8) . . ?
C15 C16 C11 120.74(11) . . ?
H16 C16 C11 119.63(7) . . ?
H16 C16 C15 119.63(8) . . ?
H17a C17 Si2 109.5 . . ?
H17b C17 Si2 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 Si2 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
K1 H17a C17 130.83(9) . . ?
H18a C18 Si2 109.5 . . ?
H18b C18 Si2 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 Si2 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 Si2 109.5 . . ?
H19b C19 Si2 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 Si2 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H20a C20 Si3 109.5 . . ?
H20b C20 Si3 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 Si3 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 Si3 109.5 . . ?
H21b C21 Si3 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 Si3 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22a C22 Si3 109.5 . . ?
H22b C22 Si3 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 Si3 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
N1 C23 Si4 52.90(6) . . ?
N2 C23 Si4 53.41(6) . . ?
N2 C23 N1 106.12(10) . . ?
C24 C23 Si4 174.77(8) . . ?
C24 C23 N1 126.21(11) . . ?
C24 C23 N2 127.64(10) . . ?
C25 C24 C23 120.59(11) . . ?
C29 C24 C23 119.83(11) . . ?
C29 C24 C25 119.58(11) . . ?
H25 C25 C24 119.88(7) . . ?
C26 C25 C24 120.24(13) . . ?
C26 C25 H25 119.88(9) . . ?
H26 C26 C25 119.96(9) . . ?
C27 C26 C25 120.08(14) . . ?
C27 C26 H26 119.96(9) . . ?
H27 C27 C26 119.94(9) . . ?
C28 C27 C26 120.13(13) . . ?
C28 C27 H27 119.94(8) . . ?
H28 C28 C27 119.86(8) . . ?
C29 C28 C27 120.28(13) . . ?
C29 C28 H28 119.86(9) . . ?
C28 C29 C24 119.69(13) . . ?
H29 C29 C24 120.15(7) . . ?
H29 C29 C28 120.15(9) . . ?
C31 C30 N1 105.80(9) . . ?
C32 C30 N1 110.09(9) . . ?
C32 C30 C31 108.76(10) . . ?
C33 C30 N1 111.00(10) . . ?
C33 C30 C31 109.42(10) . . ?
C33 C30 C32 111.58(10) . . ?
H31a C31 C30 109.5 . . ?
H31b C31 C30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H32a C32 C30 109.5 . . ?
H32b C32 C30 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C30 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H33a C33 C30 109.5 . . ?
H33b C33 C30 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C30 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
C35 C34 N2 105.77(10) . . ?
C36 C34 N2 111.67(11) . . ?
C36 C34 C35 109.31(11) . . ?
C37 C34 N2 109.87(10) . . ?
C37 C34 C35 109.72(12) . . ?
C37 C34 C36 110.39(11) . . ?
H35a C35 C34 109.5 . . ?
H35b C35 C34 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C34 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H36a C36 C34 109.5 . . ?
H36b C36 C34 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 C34 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
H37a C37 C34 109.5 . . ?
H37b C37 C34 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C34 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
O1 K1 H17a 123.8(3) . . ?
O2 K1 H17a 100.04(17) . . ?
O2 K1 O1 57.12(7) . . ?
O3 K1 H17a 92.06(10) . . ?
O3 K1 O1 104.84(8) . . ?
O3 K1 O2 52.67(8) . . ?
O4 K1 H17a 89.2(3) . . ?
O4 K1 O1 144.77(6) . . ?
O4 K1 O2 109.54(6) . . ?
O4 K1 O3 57.35(7) . . ?
O5 K1 H17a 141.89(4) . . ?
O5 K1 O1 58.93(5) . . ?
O5 K1 O2 108.40(5) . . ?
O5 K1 O3 125.32(7) . . ?
O5 K1 O4 104.11(4) . . ?
O21 K1 H17a 101.6(2) . . ?
O21 K1 O1 118.08(5) . . ?
O21 K1 O2 154.93(6) . . ?
O21 K1 O3 113.89(7) . . ?
O21 K1 O4 58.56(3) . . ?
O21 K1 O5 59.37(3) . . ?
O1B K1 H17a 122.4(3) . . ?
O1B K1 O1 25.06(16) . . ?
O1B K1 O2 33.47(15) . . ?
O1B K1 O3 79.99(16) . . ?
O1B K1 O4 128.51(15) . . ?
O1B K1 O5 76.51(15) . . ?
O1B K1 O21 133.92(15) . . ?
O2B K1 H17a 78.6(2) . . ?
O2B K1 O1 76.4(2) . . ?
O2B K1 O2 22.8(2) . . ?
O2B K1 O3 46.2(2) . . ?
O2B K1 O4 101.4(2) . . ?
O2B K1 O5 131.12(19) . . ?
O2B K1 O21 159.8(2) . . ?
O2B K1 O1B 55.1(2) . . ?
O3B K1 H17a 90.2(2) . . ?
O3B K1 O1 115.86(18) . . ?
O3B K1 O2 65.20(19) . . ?
O3B K1 O3 12.55(16) . . ?
O3B K1 O4 44.88(18) . . ?
O3B K1 O5 124.41(17) . . ?
O3B K1 O21 102.17(18) . . ?
O3B K1 O1B 91.5(2) . . ?
O3B K1 O2B 57.7(3) . . ?
O4B K1 H17a 100.4(3) . . ?
O4B K1 O1 135.76(15) . . ?
O4B K1 O2 121.09(16) . . ?
O4B K1 O3 71.97(16) . . ?
O4B K1 O4 18.51(15) . . ?
O4B K1 O5 86.29(15) . . ?
O4B K1 O21 42.04(15) . . ?
O4B K1 O1B 129.3(2) . . ?
O4B K1 O2B 117.8(2) . . ?
O4B K1 O3B 60.1(2) . . ?
O5B K1 H17a 131.3(2) . . ?
O5B K1 O1 85.39(14) . . ?
O5B K1 O2 128.42(14) . . ?
O5B K1 O3 119.45(15) . . ?
O5B K1 O4 80.11(14) . . ?
O5B K1 O5 26.64(14) . . ?
O5B K1 O21 33.76(14) . . ?
O5B K1 O1B 100.4(2) . . ?
O5B K1 O2B 150.1(2) . . ?
O5B K1 O3B 112.6(2) . . ?
O5B K1 O4B 61.7(2) . . ?
O6B K1 H17a 128.5(2) . . ?
O6B K1 O1 30.59(14) . . ?
O6B K1 O2 87.38(14) . . ?
O6B K1 O3 129.37(15) . . ?
O6B K1 O4 136.19(14) . . ?
O6B K1 O5 32.83(14) . . ?
O6B K1 O21 88.93(14) . . ?
O6B K1 O1B 54.2(2) . . ?
O6B K1 O2B 106.9(2) . . ?
O6B K1 O3B 136.9(2) . . ?
O6B K1 O4B 118.9(2) . . ?
O6B K1 O5B 58.86(19) . . ?
O1C K1 H17a 113.8(3) . . ?
O1C K1 O1 13.25(10) . . ?
O1C K1 O2 64.98(12) . . ?
O1C K1 O3 115.73(13) . . ?
O1C K1 O4 156.80(11) . . ?
O1C K1 O5 60.04(10) . . ?
O1C K1 O21 116.23(10) . . ?
O1C K1 O1B 36.04(19) . . ?
O1C K1 O2B 81.1(2) . . ?
O1C K1 O3B 127.5(2) . . ?
O1C K1 O4B 143.99(18) . . ?
O1C K1 O5B 86.47(17) . . ?
O1C K1 O6B 27.74(16) . . ?
O2C K1 H17a 88.4(2) . . ?
O2C K1 O1 58.20(15) . . ?
O2C K1 O2 13.93(12) . . ?
O2C K1 O3 60.24(11) . . ?
O2C K1 O4 117.39(10) . . ?
O2C K1 O5 114.95(15) . . ?
O2C K1 O21 168.81(14) . . ?
O2C K1 O1B 38.5(2) . . ?
O2C K1 O2B 18.4(2) . . ?
O2C K1 O3B 72.6(2) . . ?
O2C K1 O4B 131.69(17) . . ?
O2C K1 O5B 138.5(2) . . ?
O2C K1 O6B 88.60(19) . . ?
O2C K1 O1C 62.82(16) . . ?
O3C K1 H17a 80.38(11) . . ?
O3C K1 O1 111.85(10) . . ?
O3C K1 O2 56.22(11) . . ?
O3C K1 O3 11.69(7) . . ?
O3C K1 O4 57.13(10) . . ?
O3C K1 O5 136.78(8) . . ?
O3C K1 O21 115.62(10) . . ?
O3C K1 O1B 86.81(17) . . ?
O3C K1 O2B 44.3(2) . . ?
O3C K1 O3B 15.41(19) . . ?
O3C K1 O4B 73.92(18) . . ?
O3C K1 O5B 127.87(16) . . ?
O3C K1 O6B 139.08(16) . . ?
O3C K1 O1C 121.14(14) . . ?
O3C K1 O2C 60.82(14) . . ?
C38 O1 K1 121.83(17) . . ?
C49 O1 K1 120.74(15) . . ?
C49 O1 C38 112.7(2) . . ?
C39 O2 K1 104.3(3) . . ?
C40 O2 K1 100.8(2) . . ?
C40 O2 C39 109.0(3) . . ?
C41 O3 K1 113.8(5) . . ?
C42 O3 K1 116.06(16) . . ?
C42 O3 C41 102.9(4) . . ?
C43 O4 K1 116.44(10) . . ?
C44 O4 K1 116.76(10) . . ?
C44 O4 C43 111.59(15) . . ?
C47 O5 K1 114.31(8) . . ?
C48 O5 K1 109.86(11) . . ?
C48 O5 C47 110.55(13) . . ?
C45 O21 K1 114.35(9) . . ?
C46 O21 K1 112.65(9) . . ?
C46 O21 C45 113.55(13) . . ?
H38a C38 O1 110.10(17) . . ?
H38b C38 O1 110.10(15) . . ?
H38b C38 H38a 108.4 . . ?
C39 C38 O1 108.0(3) . . ?
C39 C38 H38a 110.1(3) . . ?
C39 C38 H38b 110.1(3) . . ?
C38 C39 O2 102.7(4) . . ?
H39a C39 O2 111.2(3) . . ?
H39a C39 C38 111.2(3) . . ?
H39b C39 O2 111.2(3) . . ?
H39b C39 C38 111.2(2) . . ?
H39b C39 H39a 109.1 . . ?
H40a C40 O2 109.71(18) . . ?
H40b C40 O2 109.7(2) . . ?
H40b C40 H40a 108.2 . . ?
C41 C40 O2 109.8(5) . . ?
C41 C40 H40a 109.7(5) . . ?
C41 C40 H40b 109.7(4) . . ?
C40 C41 O3 111.1(8) . . ?
H41a C41 O3 109.4(3) . . ?
H41a C41 C40 109.4(4) . . ?
H41b C41 O3 109.4(4) . . ?
H41b C41 C40 109.4(5) . . ?
H41b C41 H41a 108.0 . . ?
H42a C42 O3 111.04(13) . . ?
H42b C42 O3 111.04(16) . . ?
H42b C42 H42a 109.0 . . ?
C43 C42 O3 103.6(2) . . ?
C43 C42 H42a 111.04(10) . . ?
C43 C42 H42b 111.04(11) . . ?
C42 C43 O4 109.33(17) . . ?
H43a C43 O4 109.81(9) . . ?
H43a C43 C42 109.81(11) . . ?
H43b C43 O4 109.81(11) . . ?
H43b C43 C42 109.81(12) . . ?
H43b C43 H43a 108.3 . . ?
H44a C44 O4 110.09(9) . . ?
H44b C44 O4 110.09(9) . . ?
H44b C44 H44a 108.4 . . ?
C45 C44 O4 108.07(15) . . ?
C45 C44 H44a 110.09(10) . . ?
C45 C44 H44b 110.09(9) . . ?
C44 C45 O21 112.57(13) . . ?
H45a C45 O21 109.08(9) . . ?
H45a C45 C44 109.08(10) . . ?
H45b C45 O21 109.08(9) . . ?
H45b C45 C44 109.08(10) . . ?
H45b C45 H45a 107.8 . . ?
H46a C46 O21 110.13(8) . . ?
H46b C46 O21 110.13(8) . . ?
H46b C46 H46a 108.4 . . ?
C47 C46 O21 107.87(13) . . ?
C47 C46 H46a 110.13(8) . . ?
C47 C46 H46b 110.13(9) . . ?
C46 C47 O5 108.98(12) . . ?
H47a C47 O5 109.89(8) . . ?
H47a C47 C46 109.89(9) . . ?
H47b C47 O5 109.89(9) . . ?
H47b C47 C46 109.89(9) . . ?
H47b C47 H47a 108.3 . . ?
H48a C48 O5 109.67(10) . . ?
H48b C48 O5 109.67(10) . . ?
H48b C48 H48a 108.2 . . ?
C49 C48 O5 109.97(15) . . ?
C49 C48 H48a 109.67(13) . . ?
C49 C48 H48b 109.67(11) . . ?
C48 C49 O1 112.50(17) . . ?
H49a C49 O1 109.10(14) . . ?
H49a C49 C48 109.10(13) . . ?
H49b C49 O1 109.10(14) . . ?
H49b C49 C48 109.10(11) . . ?
H49b C49 H49a 107.8 . . ?
C38B O1B K1 115.8(7) . . ?
C49B O1B K1 100.9(6) . . ?
C49B O1B C38B 116.2(9) . . ?
C39B O2B K1 117.0(8) . . ?
C40B O2B K1 114.4(8) . . ?
C40B O2B C39B 112.4(10) . . ?
C41B O3B K1 113.5(7) . . ?
C42B O3B K1 109.9(6) . . ?
C42B O3B C41B 111.0(9) . . ?
C43B O4B K1 121.5(6) . . ?
C44B O4B K1 118.4(6) . . ?
C44B O4B C43B 112.3(7) . . ?
C45B O5B K1 103.5(6) . . ?
C46B O5B K1 109.7(5) . . ?
C46B O5B C45B 112.2(7) . . ?
C47B O6B K1 116.1(6) . . ?
C48B O6B K1 124.3(7) . . ?
C48B O6B C47B 113.2(9) . . ?
H38c C38B O1B 109.5(6) . . ?
H38d C38B O1B 109.5(6) . . ?
H38d C38B H38c 108.1 . . ?
C39B C38B O1B 110.5(10) . . ?
C39B C38B H38c 109.5(7) . . ?
C39B C38B H38d 109.5(7) . . ?
C38B C39B O2B 111.6(10) . . ?
H39c C39B O2B 109.3(7) . . ?
H39c C39B C38B 109.3(7) . . ?
H39d C39B O2B 109.3(7) . . ?
H39d C39B C38B 109.3(7) . . ?
H39d C39B H39c 108.0 . . ?
H40c C40B O2B 109.7(8) . . ?
H40d C40B O2B 109.7(8) . . ?
H40d C40B H40c 108.2 . . ?
C41B C40B O2B 109.8(11) . . ?
C41B C40B H40c 109.7(8) . . ?
C41B C40B H40d 109.7(7) . . ?
C40B C41B O3B 106.6(10) . . ?
H41c C41B O3B 110.4(6) . . ?
H41c C41B C40B 110.4(8) . . ?
H41d C41B O3B 110.4(6) . . ?
H41d C41B C40B 110.4(7) . . ?
H41d C41B H41c 108.6 . . ?
H42c C42B O3B 109.7(6) . . ?
H42d C42B O3B 109.7(6) . . ?
H42d C42B H42c 108.2 . . ?
C43B C42B O3B 109.9(9) . . ?
C43B C42B H42c 109.7(6) . . ?
C43B C42B H42d 109.7(6) . . ?
C42B C43B O4B 110.2(8) . . ?
H43c C43B O4B 109.6(5) . . ?
H43c C43B C42B 109.6(6) . . ?
H43d C43B O4B 109.6(5) . . ?
H43d C43B C42B 109.6(6) . . ?
H43d C43B H43c 108.1 . . ?
H44c C44B O4B 110.0(5) . . ?
H44d C44B O4B 110.0(5) . . ?
H44d C44B H44c 108.4 . . ?
C45B C44B O4B 108.5(8) . . ?
C45B C44B H44c 110.0(6) . . ?
C45B C44B H44d 110.0(5) . . ?
C44B C45B O5B 110.5(8) . . ?
H45c C45B O5B 109.6(5) . . ?
H45c C45B C44B 109.6(6) . . ?
H45d C45B O5B 109.6(5) . . ?
H45d C45B C44B 109.6(6) . . ?
H45d C45B H45c 108.1 . . ?
H46c C46B O5B 110.4(5) . . ?
H46d C46B O5B 110.4(5) . . ?
H46d C46B H46c 108.6 . . ?
C47B C46B O5B 106.4(8) . . ?
C47B C46B H46c 110.4(6) . . ?
C47B C46B H46d 110.4(6) . . ?
C46B C47B O6B 110.7(9) . . ?
H47c C47B O6B 109.5(6) . . ?
H47c C47B C46B 109.5(6) . . ?
H47d C47B O6B 109.5(5) . . ?
H47d C47B C46B 109.5(6) . . ?
H47d C47B H47c 108.1 . . ?
H48c C48B O6B 109.6(6) . . ?
H48d C48B O6B 109.6(6) . . ?
H48d C48B H48c 108.125070480(15) . . ?
C49B C48B O6B 110.3(11) . . ?
C49B C48B H48c 109.6(7) . . ?
C49B C48B H48d 109.6(7) . . ?
C48B C49B O1B 110.1(10) . . ?
H49c C49B O1B 109.6(6) . . ?
H49c C49B C48B 109.6(7) . . ?
H49d C49B O1B 109.6(6) . . ?
H49d C49B C48B 109.6(7) . . ?
H49d C49B H49c 108.2 . . ?
C38C O1C K1 115.1(4) . . ?
C39C O2C K1 113.4(4) . . ?
C40C O2C K1 118.5(3) . . ?
C40C O2C C39C 99.2(5) . . ?
C41C O3C K1 116.9(8) . . ?
H38e C38C O1C 109.2(4) . . ?
H38f C38C O1C 109.2(4) . . ?
H38f C38C H38e 107.9 . . ?
C39C C38C O1C 112.1(6) . . ?
C39C C38C H38e 109.2(5) . . ?
C39C C38C H38f 109.2(6) . . ?
C38C C39C O2C 107.1(6) . . ?
H39e C39C O2C 110.3(4) . . ?
H39e C39C C38C 110.3(4) . . ?
H39f C39C O2C 110.3(4) . . ?
H39f C39C C38C 110.3(6) . . ?
H39f C39C H39e 108.5 . . ?
H40e C40C O2C 109.8(4) . . ?
H40f C40C O2C 109.8(3) . . ?
H40f C40C H40e 108.3 . . ?
C41C C40C O2C 109.2(8) . . ?
C41C C40C H40e 109.8(6) . . ?
C41C C40C H40f 109.8(8) . . ?
C40C C41C O3C 119.4(13) . . ?
H41e C41C O3C 107.5(7) . . ?
H41e C41C C40C 107.5(7) . . ?
H41f C41C O3C 107.5(7) . . ?
H41f C41C C40C 107.5(6) . . ?
H41f C41C H41e 107.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Si1 2.4243(4) . ?
Te2 Si4 2.3937(4) . ?
Si1 Si4 2.3924(4) . ?
Si1 C1 1.8997(11) . ?
Si1 C4 1.8864(11) . ?
Si2 C1 1.8785(11) . ?
Si2 C17 1.8706(15) . ?
Si2 C18 1.8725(18) . ?
Si2 C19 1.8760(16) . ?
Si3 C4 1.8689(11) . ?
Si3 C20 1.8619(14) . ?
Si3 C21 1.8696(16) . ?
Si3 C22 1.8693(15) . ?
Si4 N1 1.8410(10) . ?
Si4 N2 1.8530(10) . ?
Si4 C23 2.3074(11) . ?
N1 C23 1.3371(15) . ?
N1 C30 1.4793(15) . ?
N2 C23 1.3418(15) . ?
N2 C34 1.4899(15) . ?
C1 C2 1.3658(15) . ?
C2 C3 1.5002(15) . ?
C2 C5 1.4924(15) . ?
C3 C4 1.3642(15) . ?
C3 C11 1.4969(15) . ?
C5 C6 1.3950(16) . ?
C5 C10 1.3994(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.3945(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3920(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3980(17) . ?
C11 C16 1.3947(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3926(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.3906(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.3912(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.3906(17) . ?
C16 H16 0.9500 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
H17a K1 2.9809(18) . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 C24 1.4916(16) . ?
C24 C25 1.3921(18) . ?
C24 C29 1.3941(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.3913(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.3969(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.5295(17) . ?
C30 C32 1.5252(17) . ?
C30 C33 1.5320(17) . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C34 C35 1.5268(19) . ?
C34 C36 1.5302(19) . ?
C34 C37 1.5322(19) . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C36 H36a 0.9800 . ?
C36 H36b 0.9800 . ?
C36 H36c 0.9800 . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
K1 O1 2.790(2) . ?
K1 O2 2.976(3) . ?
K1 O3 2.839(3) . ?
K1 O4 2.9249(13) . ?
K1 O5 2.8548(12) . ?
K1 O21 2.9137(12) . ?
K1 O1B 3.206(8) . ?
K1 O2B 2.969(11) . ?
K1 O3B 2.878(8) . ?
K1 O4B 2.688(7) . ?
K1 O5B 2.761(7) . ?
K1 O6B 2.862(7) . ?
K1 O1C 2.788(5) . ?
K1 O2C 2.742(4) . ?
K1 O3C 2.838(4) . ?
O1 C38 1.416(3) . ?
O1 C49 1.374(3) . ?
O2 C39 1.454(7) . ?
O2 C40 1.430(4) . ?
O3 C41 1.524(13) . ?
O3 C42 1.488(4) . ?
O4 C43 1.415(2) . ?
O4 C44 1.419(2) . ?
O5 C47 1.4304(19) . ?
O5 C48 1.418(2) . ?
O21 C45 1.423(2) . ?
O21 C46 1.425(2) . ?
C38 H38a 0.9900 . ?
C38 H38b 0.9900 . ?
C38 C39 1.517(5) . ?
C39 H39a 0.9900 . ?
C39 H39b 0.9900 . ?
C40 H40a 0.9900 . ?
C40 H40b 0.9900 . ?
C40 C41 1.434(13) . ?
C41 H41a 0.9900 . ?
C41 H41b 0.9900 . ?
C42 H42a 0.9900 . ?
C42 H42b 0.9900 . ?
C42 C43 1.486(3) . ?
C43 H43a 0.9900 . ?
C43 H43b 0.9900 . ?
C44 H44a 0.9900 . ?
C44 H44b 0.9900 . ?
C44 C45 1.505(2) . ?
C45 H45a 0.9900 . ?
C45 H45b 0.9900 . ?
C46 H46a 0.9900 . ?
C46 H46b 0.9900 . ?
C46 C47 1.497(2) . ?
C47 H47a 0.9900 . ?
C47 H47b 0.9900 . ?
C48 H48a 0.9900 . ?
C48 H48b 0.9900 . ?
C48 C49 1.494(3) . ?
C49 H49a 0.9900 . ?
C49 H49b 0.9900 . ?
O1B C38B 1.415(15) . ?
O1B C49B 1.365(14) . ?
O2B C39B 1.427(16) . ?
O2B C40B 1.351(17) . ?
O3B C41B 1.383(14) . ?
O3B C42B 1.389(14) . ?
O4B C43B 1.402(12) . ?
O4B C44B 1.414(12) . ?
O5B C45B 1.396(11) . ?
O5B C46B 1.429(12) . ?
O6B C47B 1.414(14) . ?
O6B C48B 1.414(16) . ?
C38B H38c 0.9900 . ?
C38B H38d 0.9900 . ?
C38B C39B 1.502(18) . ?
C39B H39c 0.9900 . ?
C39B H39d 0.9900 . ?
C40B H40c 0.9900 . ?
C40B H40d 0.9900 . ?
C40B C41B 1.544(17) . ?
C41B H41c 0.9900 . ?
C41B H41d 0.9900 . ?
C42B H42c 0.9900 . ?
C42B H42d 0.9900 . ?
C42B C43B 1.518(15) . ?
C43B H43c 0.9900 . ?
C43B H43d 0.9900 . ?
C44B H44c 0.9900 . ?
C44B H44d 0.9900 . ?
C44B C45B 1.500(14) . ?
C45B H45c 0.9900 . ?
C45B H45d 0.9900 . ?
C46B H46c 0.9900 . ?
C46B H46d 0.9900 . ?
C46B C47B 1.486(15) . ?
C47B H47c 0.9900 . ?
C47B H47d 0.9900 . ?
C48B H48c 0.9900 . ?
C48B H48d 0.9900 . ?
C48B C49B 1.456(18) . ?
C49B H49c 0.9900 . ?
C49B H49d 0.9900 . ?
O1C C38C 1.413(8) . ?
O2C C39C 1.574(12) . ?
O2C C40C 1.440(5) . ?
O3C C41C 1.39(2) . ?
C38C H38e 0.9900 . ?
C38C H38f 0.9900 . ?
C38C C39C 1.491(10) . ?
C39C H39e 0.9900 . ?
C39C H39f 0.9900 . ?
C40C H40e 0.9900 . ?
C40C H40f 0.9900 . ?
C40C C41C 1.543(19) . ?
C41C H41e 0.9900 . ?
C41C H41f 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C1 C2 C3 2.39(9) . . . . ?
Si1 C1 C2 C5 -176.22(6) . . . . ?
Si1 C4 C3 C2 1.09(9) . . . . ?
Si1 C4 C3 C11 -177.05(7) . . . . ?
Si2 C1 C2 C3 176.95(9) . . . . ?
Si2 C1 C2 C5 -1.66(12) . . . . ?
Si3 C4 C3 C2 -170.38(9) . . . . ?
Si3 C4 C3 C11 11.48(12) . . . . ?
Si4 N1 C23 N2 -4.69(7) . . . . ?
Si4 N1 C23 C24 173.57(6) . . . . ?
Si4 N1 C30 C31 11.73(12) . . . . ?
Si4 N1 C30 C32 -105.61(12) . . . . ?
Si4 N1 C30 C33 130.34(12) . . . . ?
Si4 N2 C23 N1 4.66(7) . . . . ?
Si4 N2 C23 C24 -173.57(6) . . . . ?
Si4 N2 C34 C35 -31.01(12) . . . . ?
Si4 N2 C34 C36 -149.82(12) . . . . ?
Si4 N2 C34 C37 87.34(12) . . . . ?
Si4 C23 N1 C30 -175.12(8) . . . . ?
Si4 C23 N2 C34 161.57(8) . . . . ?
N1 C23 N2 C34 166.23(9) . . . . ?
N1 C23 C24 C25 91.08(14) . . . . ?
N1 C23 C24 C29 -87.88(14) . . . . ?
N2 C23 C24 C25 -91.02(14) . . . . ?
N2 C23 C24 C29 90.02(14) . . . . ?
C1 C2 C3 C4 -2.52(12) . . . . ?
C1 C2 C3 C11 175.70(10) . . . . ?
C1 C2 C5 C6 -63.02(13) . . . . ?
C1 C2 C5 C10 117.33(12) . . . . ?
C2 C3 C11 C12 -79.40(11) . . . . ?
C2 C3 C11 C16 101.20(11) . . . . ?
C2 C5 C6 C7 179.16(11) . . . . ?
C2 C5 C10 C9 -179.37(11) . . . . ?
C3 C11 C12 C13 -178.16(11) . . . . ?
C3 C11 C16 C15 178.46(11) . . . . ?
C5 C6 C7 C8 0.65(14) . . . . ?
C5 C10 C9 C8 -0.23(14) . . . . ?
C6 C7 C8 C9 0.11(16) . . . . ?
C7 C8 C9 C10 -0.32(16) . . . . ?
C11 C12 C13 C14 -0.50(14) . . . . ?
C11 C16 C15 C14 -0.10(14) . . . . ?
C12 C13 C14 C15 -0.57(15) . . . . ?
C13 C14 C15 C16 0.88(16) . . . . ?
C23 C24 C25 C26 -178.32(14) . . . . ?
C23 C24 C29 C28 178.79(12) . . . . ?
C24 C25 C26 C27 -0.59(18) . . . . ?
C24 C29 C28 C27 -0.33(16) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C26 C27 C28 C29 0.38(19) . . . . ?
K1 O1 C38 C39 -31.1(3) . . . . ?
K1 O1 C49 C48 22.63(18) . . . . ?
K1 O2 C39 C38 -70.0(2) . . . . ?
K1 O2 C40 C41 70.8(5) . . . . ?
K1 O3 C41 C40 -26.9(3) . . . . ?
K1 O3 C42 C43 58.41(18) . . . . ?
K1 O4 C43 C42 45.60(12) . . . . ?
K1 O4 C44 C45 -46.00(10) . . . . ?
K1 O5 C47 C46 -51.19(10) . . . . ?
K1 O5 C48 C49 58.04(11) . . . . ?
K1 O21 C45 C44 -48.13(11) . . . . ?
K1 O21 C46 C47 -51.74(9) . . . . ?
K1 O1B C38B C39B -33.8(7) . . . . ?
K1 O1B C49B C48B -68.6(7) . . . . ?
K1 O2B C39B C38B -59.1(8) . . . . ?
K1 O2B C40B C41B -43.9(7) . . . . ?
K1 O3B C41B C40B -58.9(8) . . . . ?
K1 O3B C42B C43B 53.9(6) . . . . ?
K1 O4B C43B C42B 33.6(6) . . . . ?
K1 O4B C44B C45B -21.1(6) . . . . ?
K1 O5B C45B C44B -67.1(6) . . . . ?
K1 O5B C46B C47B 68.1(6) . . . . ?
K1 O6B C47B C46B 25.8(6) . . . . ?
K1 O6B C48B C49B -18.0(7) . . . . ?
K1 O1C C38C C39C 46.3(6) . . . . ?
K1 O2C C39C C38C 47.1(5) . . . . ?
K1 O2C C40C C41C -44.8(9) . . . . ?
K1 O3C C41C C40C -12.8(3) . . . . ?
O1 C38 C39 O2 69.0(3) . . . . ?
O1 C49 C48 O5 -54.9(2) . . . . ?
O2 C40 C41 O3 -32.0(4) . . . . ?
O3 C42 C43 O4 -66.71(18) . . . . ?
O4 C44 C45 O21 63.20(15) . . . . ?
O5 C47 C46 O21 69.83(13) . . . . ?
O1B C38B C39B O2B 61.2(11) . . . . ?
O1B C49B C48B O6B 63.9(10) . . . . ?
O2B C40B C41B O3B 70.0(13) . . . . ?
O3B C42B C43B O4B -59.3(9) . . . . ?
O4B C44B C45B O5B 62.0(8) . . . . ?
O5B C46B C47B O6B -62.2(8) . . . . ?
O1C C38C C39C O2C -62.0(7) . . . . ?
O2C C40C C41C O3C 37.2(5) . . . . ?
loop_
_atom_site_anharm_gc_c_label
_atom_site_anharm_gc_c_111
_atom_site_anharm_gc_c_112
_atom_site_anharm_gc_c_113
_atom_site_anharm_gc_c_122
_atom_site_anharm_gc_c_123
_atom_site_anharm_gc_c_133
_atom_site_anharm_gc_c_222
_atom_site_anharm_gc_c_223
_atom_site_anharm_gc_c_233
_atom_site_anharm_gc_c_333
Te1 0.000000048(3) -0.000000093(3) -0.0000000163(15) 0.000000496(6)
0.000000156(2) 0.0000000675(16) -0.00000106(2) -0.000000509(7) -0.000000292(4)
-0.000000159(3)
Te2 0.000000066(3) -0.000000010(3) 0.0000000654(18) 0.000000048(5)
-0.000000030(2) 0.0000000630(18) -0.000000033(15) 0.000000060(4) -0.000000048(3)
0.000000101(3)
loop_
_atom_site_anharm_gc_d_label
_atom_site_anharm_gc_d_1111
_atom_site_anharm_gc_d_1112
_atom_site_anharm_gc_d_1113
_atom_site_anharm_gc_d_1122
_atom_site_anharm_gc_d_1123
_atom_site_anharm_gc_d_1133
_atom_site_anharm_gc_d_1222
_atom_site_anharm_gc_d_1223
_atom_site_anharm_gc_d_1233
_atom_site_anharm_gc_d_1333
_atom_site_anharm_gc_d_2222
_atom_site_anharm_gc_d_2223
_atom_site_anharm_gc_d_2233
_atom_site_anharm_gc_d_2333
_atom_site_anharm_gc_d_3333
Te1 0.00000000054(10) 0.00000000013(9) 0.00000000018(5) 0.00000000112(14)
0.00000000005(5) -0.00000000002(4) 0.0000000002(4) 0.00000000053(10)
0.00000000018(6) 0.00000000008(5) 0.0000000184(16) -0.0000000013(4)
-0.00000000037(16) -0.00000000064(11) 0.00000000015(11)
Te2 0.00000000160(12) -0.00000000006(9) 0.00000000085(6) 0.00000000133(12)
-0.00000000027(5) 0.00000000078(5) 0.0000000000(3) 0.00000000071(8)
-0.00000000018(5) 0.00000000072(6) 0.0000000093(10) -0.0000000013(3)
0.00000000147(11) -0.00000000055(9) 0.00000000112(11)
loop_
_restr_rigu_atom_site_label_1
_restr_rigu_atom_site_label_2
_restr_rigu_target_weight_param
_restr_rigu_u13_diff
_restr_rigu_u23_diff
_restr_rigu_u33_diff
O1C C38C 0.004000 -0.005766 -0.003699 -0.004347
O1C C39C 0.004000 -0.039757 -0.005635 0.004903
O2C C38C 0.004000 -0.016014 0.003186 -0.010715
O2C C39C 0.004000 -0.014455 0.009185 0.011437
O2C C40C 0.004000 0.000652 -0.005297 0.007520
O2C C41C 0.004000 0.012522 -0.000318 -0.000879
O3C C40C 0.004000 0.011420 0.009625 0.002441
O3C C41C 0.004000 0.005445 -0.002554 -0.003922
C38C C39C 0.004000 -0.021299 -0.003534 0.017451
C39C C40C 0.004000 0.025858 -0.017082 0.024519
C40C C41C 0.004000 -0.002650 0.003271 -0.008347
