#------------------------------------------------------------------------------
#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/37/7243700.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_7243700
loop_
_publ_author_name
'Shibuya, Yuga'
'Toyoda, Anna'
'Ohmura, Shiori'
'Higashikawa, Go'
'Koguchi, Shinichi'
_publ_section_title
;
 One-pot synthesis, structural analysis, and oxidation applications of a
 series of diaryltellurium dicarboxylates
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              32837
_journal_page_last               32840
_journal_paper_doi               10.1039/D1RA06150J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C16 H10 F6 O4 Te'
_chemical_formula_sum            'C16 H10 F6 O4 Te'
_chemical_formula_weight         507.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-17 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.086(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.5971(8)
_cell_length_b                   10.3078(2)
_cell_length_c                   19.7804(8)
_cell_measurement_reflns_used    15939
_cell_measurement_temperature    108
_cell_measurement_theta_max      29.4340
_cell_measurement_theta_min      2.8620
_cell_volume                     3557.5(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      108
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00   4.00   0.50    0.92    --    3.50  20.00 -48.00   50
  2  ω     -5.00  20.00   0.50    0.92    --   -4.40  20.00 -48.00   50
  3  ω    -69.00 -37.00   0.50    0.92    --    3.50  45.00-180.00   64
  4  ω     -8.00  19.00   0.50    0.92    --    3.50  45.00-180.00   54
  5  ω    -71.00  90.00   0.50    0.92    --    3.50  45.00 -90.00  322
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0248559000
_diffrn_orient_matrix_UB_12      0.0542392000
_diffrn_orient_matrix_UB_13      0.0138969000
_diffrn_orient_matrix_UB_21      0.0311075000
_diffrn_orient_matrix_UB_22      -0.0421318000
_diffrn_orient_matrix_UB_23      0.0211058000
_diffrn_orient_matrix_UB_31      0.0081929000
_diffrn_orient_matrix_UB_32      -0.0043467000
_diffrn_orient_matrix_UB_33      -0.0313530000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31082
_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.690
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.444
_diffrn_reflns_theta_min         2.318
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.625
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details
;
 Flack x determined using 4631 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.506(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         13640
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0813P)²+3.7091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.639
_reflns_Friedel_fraction_full    0.770
_reflns_Friedel_fraction_max     0.539
_reflns_number_gt                12579
_reflns_number_total             13640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra06150j2.cif
_cod_data_source_block           191227-3
_cod_depositor_comments
;

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C64 H40 F24 O16 Te4'
_cod_original_formula_weight         2031.36
_cod_original_formula_moiety         '4(C16 H10 F6 O4 Te)'
_cod_original_formula_units_Z            2
_cod_database_code               7243700
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O Te F'
_chemical_oxdiff_usercomment     Ph2TeOTFA2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.918
_shelx_estimated_absorpt_t_min   0.407
_reflns_odcompleteness_completeness 97.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C01E(H01E), C01G(H01G), C01H(H01H), C01K(H01K), C01M(H01M), C01O(H01O),
 C01Q(H01Q), C01S(H01S), C01U(H01U), C01V(H01V), C01X(H01X), C021(H021),
 C024(H024), C025(H025), C027(H027), C028(H028), C029(H029), C02A(H02A),
 C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I),
 C02J(H02J), C02K(H02K), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P),
 C02Q(H02Q), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.319
_oxdiff_exptl_absorpt_empirical_full_min 0.834
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te01 Te 0.47523(3) 1.11033(5) 0.28056(3) 0.01534(13) Uani 1 1 d . . . . .
Te02 Te 0.47575(3) 1.23494(5) 0.46226(3) 0.01413(13) Uani 1 1 d . . . . .
Te03 Te -0.02868(3) 1.24609(5) 0.13298(3) 0.01541(13) Uani 1 1 d . . . . .
Te04 Te -0.02693(3) 1.34660(5) 0.32098(3) 0.01498(13) Uani 1 1 d . . . . .
O2 O 0.5797(4) 1.2113(7) 0.2993(4) 0.0225(14) Uani 1 1 d . . . . .
F12 F 0.5609(4) 0.8253(5) 0.5876(4) 0.0296(13) Uani 1 1 d . . . . .
F1 F 0.2603(3) 0.8204(6) 0.2212(3) 0.0269(13) Uani 1 1 d . . . . .
O14 O 0.0705(4) 1.4760(6) 0.3572(4) 0.0186(13) Uani 1 1 d . . . . .
F13 F 0.1297(4) 0.9688(7) 0.3310(4) 0.0366(15) Uani 1 1 d . . . . .
O6 O 0.5229(4) 1.0574(6) 0.5286(4) 0.0176(13) Uani 1 1 d . . . . .
F2 F 0.2234(4) 1.0074(6) 0.2404(4) 0.0343(15) Uani 1 1 d . . . . .
O5 O 0.4271(4) 1.4216(6) 0.4151(3) 0.0159(12) Uani 1 1 d . . . . .
F10 F 0.4996(4) 0.7767(6) 0.4699(4) 0.0370(16) Uani 1 1 d . . . . .
O9 O 0.0269(4) 1.0613(6) 0.1761(4) 0.0189(13) Uani 1 1 d . . . . .
F9 F 0.3583(4) 1.6404(6) 0.3442(4) 0.0349(16) Uani 1 1 d . . . . .
O10 O -0.0803(4) 1.4249(6) 0.0737(4) 0.0212(14) Uani 1 1 d . . . . .
F15 F 0.0374(4) 0.8369(7) 0.3114(5) 0.049(2) Uani 1 1 d . . . . .
F14 F 0.0913(4) 0.8347(6) 0.2382(4) 0.0321(14) Uani 1 1 d . . . . .
O3 O 0.3965(4) 0.9886(7) 0.3678(4) 0.0241(14) Uani 1 1 d . . . . .
F6 F 0.6844(4) 1.4725(6) 0.4108(4) 0.0377(16) Uani 1 1 d . . . . .
O16 O 0.1201(4) 1.3224(7) 0.3119(4) 0.0263(15) Uani 1 1 d . . . . .
F3 F 0.2663(4) 0.8643(6) 0.3298(4) 0.0320(14) Uani 1 1 d . . . . .
F11 F 0.6222(4) 0.7874(6) 0.5228(5) 0.0406(16) Uani 1 1 d . . . . .
O1 O 0.3732(4) 0.9917(6) 0.2442(4) 0.0191(13) Uani 1 1 d . . . . .
O11 O -0.0391(4) 1.0516(7) 0.2440(4) 0.0291(16) Uani 1 1 d . . . . .
F19 F -0.2888(4) 1.1635(7) 0.2315(6) 0.053(2) Uani 1 1 d . . . . .
F7 F 0.3025(4) 1.5412(6) 0.2382(4) 0.0366(15) Uani 1 1 d . . . . .
F16 F -0.0972(5) 1.6831(7) 0.0238(5) 0.050(2) Uani 1 1 d . . . . .
O13 O -0.1236(4) 1.2304(6) 0.3083(4) 0.0183(14) Uani 1 1 d . . . . .
F8 F 0.4219(4) 1.5777(7) 0.2854(5) 0.0433(18) Uani 1 1 d . . . . .
F20 F -0.2055(4) 1.0129(6) 0.2678(4) 0.0430(18) Uani 1 1 d . . . . .
O15 O -0.1714(4) 1.2795(7) 0.1832(4) 0.0249(15) Uani 1 1 d . . . . .
F21 F -0.2624(5) 1.0698(8) 0.1509(4) 0.052(2) Uani 1 1 d . . . . .
F4 F 0.7287(4) 1.2889(7) 0.3972(6) 0.059(2) Uani 1 1 d . . . . .
O7 O 0.3602(4) 1.3145(7) 0.3052(4) 0.0254(15) Uani 1 1 d . . . . .
O8 O 0.5795(4) 1.0194(7) 0.4548(4) 0.0254(15) Uani 1 1 d . . . . .
F5 F 0.6740(4) 1.4178(8) 0.3021(4) 0.0481(18) Uani 1 1 d . . . . .
O12 O -0.0104(4) 1.5224(7) 0.1847(4) 0.0280(16) Uani 1 1 d . . . . .
F17 F -0.0835(6) 1.7443(6) 0.1316(5) 0.069(3) Uani 1 1 d . . . . .
C49 C -0.0821(5) 1.5093(8) 0.3374(5) 0.0165(17) Uani 1 1 d . . . . .
C61 C -0.1706(5) 1.2168(9) 0.2362(5) 0.0173(17) Uani 1 1 d . . . . .
F23 F 0.1778(5) 1.6406(7) 0.3733(6) 0.056(2) Uani 1 1 d . . . . .
C48 C -0.1063(6) 1.6482(9) 0.0816(5) 0.0202(19) Uani 1 1 d . . . . .
F18 F -0.1782(5) 1.6283(9) 0.0603(7) 0.071(3) Uani 1 1 d . . . . .
O4 O 0.5482(4) 1.3654(7) 0.3621(5) 0.0362(19) Uani 1 1 d . . . . .
C1 C 0.5324(5) 0.9461(8) 0.2680(6) 0.0163(17) Uani 1 1 d . . . . .
C50 C 0.0253(5) 1.2682(9) 0.4316(5) 0.0164(18) Uani 1 1 d . . . . .
C34 C -0.1184(5) 1.1493(8) 0.0393(5) 0.0164(18) Uani 1 1 d . . . . .
F24 F 0.2490(4) 1.4776(8) 0.3735(7) 0.073(3) Uani 1 1 d . . . . .
C3 C 0.5276(5) 0.8309(8) 0.3022(6) 0.0195(19) Uani 1 1 d . . . . .
H01E H 0.495540 0.824721 0.326434 0.023 Uiso 1 1 calc R . . . .
F22 F 0.1700(5) 1.5673(10) 0.2729(5) 0.065(2) Uani 1 1 d . . . . .
C55 C -0.1286(5) 1.4971(9) 0.3738(5) 0.0183(18) Uani 1 1 d . . . . .
H01G H -0.132656 1.416901 0.395402 0.022 Uiso 1 1 calc R . . . .
C7 C 0.5771(6) 0.9575(9) 0.2301(6) 0.022(2) Uani 1 1 d . . . . .
H01H H 0.578387 1.036222 0.205738 0.026 Uiso 1 1 calc R . . . .
C18 C 0.3973(6) 1.2321(8) 0.5087(6) 0.0163(19) Uani 1 1 d . . . . .
C16 C 0.2750(5) 0.9135(9) 0.2726(6) 0.0189(18) Uani 1 1 d . . . . .
C24 C 0.3213(6) 1.2034(11) 0.4572(6) 0.025(2) Uani 1 1 d . . . . .
H01K H 0.307458 1.185941 0.405417 0.030 Uiso 1 1 calc R . . . .
C47 C -0.0593(5) 1.5226(9) 0.1182(5) 0.0197(18) Uani 1 1 d . . . . .
C10 C 0.3626(6) 1.2841(11) 0.0249(6) 0.027(2) Uani 1 1 d . . . . .
H01M H 0.342149 1.320085 -0.024731 0.033 Uiso 1 1 calc R . . . .
C45 C 0.0110(5) 1.0160(8) 0.2281(5) 0.0171(17) Uani 1 1 d . . . . .
C59 C 0.0716(6) 1.0785(12) 0.5074(7) 0.033(3) Uani 1 1 d . . . . .
H01O H 0.078989 0.987227 0.511833 0.040 Uiso 1 1 calc R . . . .
C2 C 0.4270(5) 1.1816(9) 0.1701(5) 0.0189(18) Uani 1 1 d . . . . .
C60 C 0.0341(6) 1.1344(10) 0.4357(6) 0.026(2) Uani 1 1 d . . . . .
H01Q H 0.015194 1.082701 0.391043 0.031 Uiso 1 1 calc R . . . .
C13 C 0.5924(5) 1.3113(9) 0.3421(6) 0.0210(19) Uani 1 1 d . . . . .
C8 C 0.4019(6) 1.1002(9) 0.1065(5) 0.021(2) Uani 1 1 d . . . . .
H01S H 0.407050 1.008824 0.113396 0.025 Uiso 1 1 calc R . . . .
C31 C 0.3832(5) 1.4137(9) 0.3421(5) 0.0182(18) Uani 1 1 d . . . . .
C54 C -0.1688(6) 1.6067(9) 0.3775(6) 0.022(2) Uani 1 1 d . . . . .
H01U H -0.199440 1.601530 0.403340 0.027 Uiso 1 1 calc R . . . .
C12 C 0.4167(6) 1.3152(9) 0.1591(6) 0.026(2) Uani 1 1 d . . . . .
H01V H 0.431853 1.370852 0.201828 0.031 Uiso 1 1 calc R . . . .
C46 C 0.0694(6) 0.9107(10) 0.2782(6) 0.023(2) Uani 1 1 d . . . . .
C40 C -0.0998(6) 1.0427(9) 0.0103(6) 0.025(2) Uani 1 1 d . . . . .
H01X H -0.048103 1.015131 0.029101 0.029 Uiso 1 1 calc R . . . .
C14 C 0.6722(6) 1.3716(9) 0.3663(6) 0.022(2) Uani 1 1 d . . . . .
C17 C 0.5666(6) 1.3402(9) 0.5477(5) 0.0186(19) Uani 1 1 d . . . . .
C15 C 0.3573(5) 0.9683(8) 0.3009(5) 0.0177(18) Uani 1 1 d . . . . .
C23 C 0.6397(6) 1.2874(11) 0.5721(6) 0.027(2) Uani 1 1 d . . . . .
H021 H 0.646949 1.208398 0.551543 0.032 Uiso 1 1 calc R . . . .
C63 C 0.1191(5) 1.4305(10) 0.3362(5) 0.0214(19) Uani 1 1 d . . . . .
C33 C 0.0534(6) 1.2639(9) 0.0928(6) 0.020(2) Uani 1 1 d . . . . .
C51 C -0.0776(6) 1.6242(8) 0.3038(6) 0.0179(19) Uani 1 1 d . . . . .
H024 H -0.047232 1.629613 0.277745 0.021 Uiso 1 1 calc R . . . .
C4 C 0.5709(6) 0.7245(10) 0.3003(7) 0.027(2) Uani 1 1 d . . . . .
H025 H 0.569881 0.645558 0.324611 0.032 Uiso 1 1 calc R . . . .
C29 C 0.5550(5) 0.9858(10) 0.4985(5) 0.023(2) Uani 1 1 d . . . . .
C44 C -0.1916(6) 1.1930(10) 0.0192(6) 0.028(2) Uani 1 1 d . . . . .
H027 H -0.201366 1.265636 0.043048 0.033 Uiso 1 1 calc R . . . .
C39 C 0.0342(6) 1.2815(9) 0.0182(6) 0.022(2) Uani 1 1 d . . . . .
H028 H -0.018339 1.285659 -0.017913 0.026 Uiso 1 1 calc R . . . .
C53 C -0.1648(6) 1.7218(9) 0.3443(6) 0.022(2) Uani 1 1 d . . . . .
H029 H -0.194130 1.794129 0.345838 0.026 Uiso 1 1 calc R . . . .
C19 C 0.5543(7) 1.4567(9) 0.5745(6) 0.029(2) Uani 1 1 d . . . . .
H02A H 0.504162 1.491659 0.556342 0.035 Uiso 1 1 calc R . . . .
C32 C 0.3661(6) 1.5464(10) 0.3029(6) 0.024(2) Uani 1 1 d . . . . .
C30 C 0.5605(6) 0.8418(9) 0.5212(7) 0.026(2) Uani 1 1 d . . . . .
C11 C 0.3851(7) 1.3671(10) 0.0878(7) 0.030(2) Uani 1 1 d . . . . .
H02D H 0.378329 1.458245 0.080846 0.035 Uiso 1 1 calc R . . . .
C37 C 0.1665(6) 1.2895(11) 0.0474(7) 0.028(2) Uani 1 1 d . . . . .
H02E H 0.205429 1.297013 0.031648 0.034 Uiso 1 1 calc R . . . .
C36 C 0.1857(7) 1.2749(11) 0.1222(7) 0.030(2) Uani 1 1 d . . . . .
H02F H 0.238229 1.274726 0.158421 0.036 Uiso 1 1 calc R . . . .
C6 C 0.6196(6) 0.8505(10) 0.2290(6) 0.024(2) Uani 1 1 d . . . . .
H02G H 0.651738 0.856790 0.204855 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6907(7) 1.4704(12) 0.6561(7) 0.038(3) Uani 1 1 d . . . . .
H02H H 0.733123 1.515365 0.694102 0.046 Uiso 1 1 calc R . . . .
C38 C 0.0897(6) 1.2935(10) -0.0059(6) 0.025(2) Uani 1 1 d . . . . .
H02I H 0.075662 1.304393 -0.058306 0.031 Uiso 1 1 calc R . . . .
C35 C 0.1300(6) 1.2602(10) 0.1470(6) 0.024(2) Uani 1 1 d . . . . .
H02J H 0.143830 1.247976 0.199283 0.029 Uiso 1 1 calc R . . . .
C20 C 0.6170(7) 1.5207(10) 0.6285(7) 0.037(3) Uani 1 1 d . . . . .
H02K H 0.609851 1.601519 0.647443 0.045 Uiso 1 1 calc R . . . .
C62 C -0.2335(6) 1.1129(9) 0.2198(6) 0.025(2) Uani 1 1 d . . . . .
C52 C -0.1185(6) 1.7332(9) 0.3086(7) 0.023(2) Uani 1 1 d . . . . .
H02M H -0.114361 1.813885 0.287490 0.028 Uiso 1 1 calc R . . . .
C43 C -0.2503(7) 1.1236(10) -0.0383(7) 0.028(2) Uani 1 1 d . . . . .
H02N H -0.301738 1.151009 -0.054913 0.033 Uiso 1 1 calc R . . . .
C9 C 0.3699(7) 1.1510(11) 0.0339(6) 0.032(2) Uani 1 1 d . . . . .
H02O H 0.353215 1.095453 -0.008998 0.039 Uiso 1 1 calc R . . . .
C25 C 0.2667(6) 1.2012(12) 0.4838(7) 0.034(2) Uani 1 1 d . . . . .
H02P H 0.214651 1.182641 0.450038 0.041 Uiso 1 1 calc R . . . .
C58 C 0.0987(5) 1.1552(11) 0.5735(6) 0.029(2) Uani 1 1 d . . . . .
H02Q H 0.124521 1.116902 0.622473 0.035 Uiso 1 1 calc R . . . .
C64 C 0.1818(7) 1.5299(13) 0.3446(8) 0.041(3) Uani 1 1 d . . . . .
C28 C 0.4210(6) 1.2558(8) 0.5848(6) 0.019(2) Uani 1 1 d . . . . .
H02S H 0.473191 1.273392 0.618542 0.023 Uiso 1 1 calc R . . . .
C26 C 0.2889(6) 1.2264(11) 0.5608(7) 0.029(2) Uani 1 1 d . . . . .
H02T H 0.251620 1.225435 0.578970 0.034 Uiso 1 1 calc R . . . .
C57 C 0.0867(7) 1.2881(13) 0.5653(7) 0.035(3) Uani 1 1 d . . . . .
H02U H 0.103462 1.340854 0.609352 0.042 Uiso 1 1 calc R . . . .
C22 C 0.7014(7) 1.3540(12) 0.6275(7) 0.035(3) Uani 1 1 d . . . . .
H02V H 0.751575 1.319155 0.645956 0.043 Uiso 1 1 calc R . . . .
C56 C 0.0509(7) 1.3457(10) 0.4941(7) 0.030(2) Uani 1 1 d . . . . .
H02W H 0.044338 1.437161 0.489160 0.036 Uiso 1 1 calc R . . . .
C27 C 0.3647(7) 1.2527(10) 0.6103(7) 0.028(2) Uani 1 1 d . . . . .
H02X H 0.378945 1.268942 0.662301 0.034 Uiso 1 1 calc R . . . .
C42 C -0.2363(6) 1.0139(10) -0.0730(6) 0.028(2) Uani 1 1 d . . . . .
H02Y H -0.276990 0.967187 -0.111987 0.034 Uiso 1 1 calc R . . . .
C5 C 0.6157(6) 0.7354(9) 0.2623(7) 0.026(2) Uani 1 1 d . . . . .
H02Z H 0.643833 0.662435 0.259390 0.031 Uiso 1 1 calc R . . . .
C41 C -0.1584(6) 0.9765(9) -0.0470(6) 0.027(2) Uani 1 1 d . . . . .
H030 H -0.146799 0.904265 -0.069810 0.032 Uiso 1 1 calc R . . . .
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'
F F 0.0171 0.0103 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Te01 O2 169.0(3) . . ?
C1 Te01 O2 84.0(3) . . ?
C1 Te01 O1 88.1(3) . . ?
C2 Te01 O2 87.3(3) . . ?
C2 Te01 O1 86.6(3) . . ?
C2 Te01 C1 99.9(4) . . ?
O5 Te02 O6 169.3(2) . . ?
C18 Te02 O6 85.4(3) . . ?
C18 Te02 O5 86.2(3) . . ?
C17 Te02 O6 88.7(3) . . ?
C17 Te02 O5 86.2(3) . . ?
C17 Te02 C18 100.0(4) . . ?
O9 Te03 O10 170.3(3) . . ?
C34 Te03 O9 89.9(3) . . ?
C34 Te03 O10 86.0(3) . . ?
C33 Te03 O9 83.8(3) . . ?
C33 Te03 O10 88.3(3) . . ?
C33 Te03 C34 100.5(4) . . ?
O13 Te04 O14 167.3(3) . . ?
C49 Te04 O14 84.0(3) . . ?
C49 Te04 O13 88.5(3) . . ?
C49 Te04 C50 100.8(4) . . ?
C50 Te04 O14 87.4(3) . . ?
C50 Te04 O13 83.9(3) . . ?
C13 O2 Te01 112.5(6) . . ?
C63 O14 Te04 109.8(6) . . ?
C29 O6 Te02 111.3(6) . . ?
C31 O5 Te02 111.2(5) . . ?
C45 O9 Te03 111.8(5) . . ?
C47 O10 Te03 111.8(6) . . ?
C15 O1 Te01 111.2(5) . . ?
C61 O13 Te04 109.3(6) . . ?
C55 C49 Te04 120.6(6) . . ?
C51 C49 Te04 117.4(7) . . ?
C51 C49 C55 121.6(8) . . ?
O13 C61 C62 113.5(8) . . ?
O15 C61 O13 127.3(9) . . ?
O15 C61 C62 119.1(8) . . ?
F16 C48 F17 108.5(9) . . ?
F16 C48 F18 109.1(10) . . ?
F16 C48 C47 110.7(8) . . ?
F17 C48 C47 110.3(8) . . ?
F18 C48 F17 108.0(10) . . ?
F18 C48 C47 110.2(8) . . ?
C3 C1 Te01 118.1(7) . . ?
C3 C1 C7 122.2(8) . . ?
C7 C1 Te01 119.6(7) . . ?
C60 C50 Te04 115.5(7) . . ?
C56 C50 Te04 121.4(7) . . ?
C56 C50 C60 123.1(9) . . ?
C40 C34 Te03 118.0(7) . . ?
C40 C34 C44 125.7(9) . . ?
C44 C34 Te03 115.9(7) . . ?
C1 C3 C4 118.7(9) . . ?
C54 C55 C49 117.9(9) . . ?
C6 C7 C1 118.0(9) . . ?
C24 C18 Te02 115.3(7) . . ?
C28 C18 Te02 121.3(7) . . ?
C28 C18 C24 123.4(9) . . ?
F1 C16 F2 107.8(8) . . ?
F1 C16 C15 111.4(7) . . ?
F2 C16 C15 110.3(7) . . ?
F3 C16 F1 108.0(7) . . ?
F3 C16 F2 108.8(7) . . ?
F3 C16 C15 110.5(8) . . ?
C25 C24 C18 118.3(10) . . ?
O10 C47 C48 113.3(8) . . ?
O12 C47 O10 126.1(8) . . ?
O12 C47 C48 120.5(8) . . ?
C9 C10 C11 121.1(10) . . ?
O9 C45 C46 112.6(8) . . ?
O11 C45 O9 127.9(8) . . ?
O11 C45 C46 119.3(8) . . ?
C60 C59 C58 121.0(11) . . ?
C8 C2 Te01 122.5(7) . . ?
C12 C2 Te01 118.5(7) . . ?
C12 C2 C8 119.0(9) . . ?
C50 C60 C59 117.7(11) . . ?
O2 C13 C14 113.2(8) . . ?
O4 C13 O2 128.3(9) . . ?
O4 C13 C14 118.5(9) . . ?
C9 C8 C2 120.9(9) . . ?
O5 C31 C32 112.8(8) . . ?
O7 C31 O5 126.4(8) . . ?
O7 C31 C32 120.7(9) . . ?
C53 C54 C55 121.1(10) . . ?
C11 C12 C2 120.9(10) . . ?
F13 C46 F15 108.8(9) . . ?
F13 C46 F14 109.1(8) . . ?
F13 C46 C45 108.9(8) . . ?
F15 C46 C45 109.7(8) . . ?
F14 C46 F15 108.1(9) . . ?
F14 C46 C45 112.2(8) . . ?
C34 C40 C41 117.7(10) . . ?
F6 C14 F5 105.8(8) . . ?
F6 C14 C13 112.2(9) . . ?
F4 C14 F6 110.2(9) . . ?
F4 C14 F5 106.6(9) . . ?
F4 C14 C13 113.9(8) . . ?
F5 C14 C13 107.6(8) . . ?
C23 C17 Te02 115.8(7) . . ?
C19 C17 Te02 121.6(8) . . ?
C19 C17 C23 122.5(9) . . ?
O3 C15 O1 128.6(9) . . ?
O3 C15 C16 119.6(8) . . ?
O1 C15 C16 111.7(8) . . ?
C22 C23 C17 117.9(11) . . ?
O14 C63 C64 113.0(9) . . ?
O16 C63 O14 127.4(9) . . ?
O16 C63 C64 119.6(9) . . ?
C39 C33 Te03 122.8(8) . . ?
C39 C33 C35 120.5(10) . . ?
C35 C33 Te03 116.7(8) . . ?
C49 C51 C52 119.3(9) . . ?
C5 C4 C3 119.3(9) . . ?
O6 C29 C30 113.8(9) . . ?
O8 C29 O6 127.2(9) . . ?
O8 C29 C30 119.0(9) . . ?
C34 C44 C43 115.6(9) . . ?
C33 C39 C38 121.1(10) . . ?
C54 C53 C52 120.6(9) . . ?
C20 C19 C17 117.7(11) . . ?
F9 C32 F8 108.9(9) . . ?
F9 C32 C31 113.7(8) . . ?
F7 C32 F9 107.7(8) . . ?
F7 C32 F8 106.6(9) . . ?
F7 C32 C31 110.2(8) . . ?
F8 C32 C31 109.5(8) . . ?
F12 C30 F10 106.8(8) . . ?
F12 C30 C29 112.4(8) . . ?
F10 C30 C29 109.9(8) . . ?
F11 C30 F12 109.4(9) . . ?
F11 C30 F10 107.2(9) . . ?
F11 C30 C29 110.9(8) . . ?
C12 C11 C10 119.2(10) . . ?
C36 C37 C38 119.8(10) . . ?
C37 C36 C35 121.5(10) . . ?
C5 C6 C7 120.8(10) . . ?
C22 C21 C20 119.1(11) . . ?
C39 C38 C37 119.1(10) . . ?
C33 C35 C36 117.9(10) . . ?
C19 C20 C21 121.8(11) . . ?
F19 C62 F20 106.7(10) . . ?
F19 C62 C61 109.3(8) . . ?
F20 C62 C61 110.7(8) . . ?
F21 C62 F19 108.7(9) . . ?
F21 C62 F20 108.9(9) . . ?
F21 C62 C61 112.5(9) . . ?
C53 C52 C51 119.4(9) . . ?
C44 C43 C42 122.5(10) . . ?
C8 C9 C10 118.8(10) . . ?
C24 C25 C26 119.7(10) . . ?
C57 C58 C59 118.2(10) . . ?
F23 C64 F22 100.9(12) . . ?
F23 C64 C63 115.3(9) . . ?
F24 C64 F23 115.3(11) . . ?
F24 C64 F22 103.4(10) . . ?
F24 C64 C63 111.7(11) . . ?
F22 C64 C63 108.6(9) . . ?
C18 C28 C27 117.2(10) . . ?
C27 C26 C25 120.4(10) . . ?
C58 C57 C56 121.5(11) . . ?
C21 C22 C23 120.8(11) . . ?
C50 C56 C57 118.4(10) . . ?
C26 C27 C28 121.0(11) . . ?
C43 C42 C41 117.1(10) . . ?
C6 C5 C4 120.9(9) . . ?
C40 C41 C42 121.3(10) . . ?
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
Te01 O2 2.173(6) . ?
Te01 O1 2.168(6) . ?
Te01 C1 2.106(8) . ?
Te01 C2 2.080(10) . ?
Te02 O6 2.196(6) . ?
Te02 O5 2.161(6) . ?
Te02 C18 2.121(9) . ?
Te02 C17 2.112(9) . ?
Te03 O9 2.167(6) . ?
Te03 O10 2.172(6) . ?
Te03 C34 2.133(9) . ?
Te03 C33 2.101(10) . ?
Te04 O14 2.167(6) . ?
Te04 O13 2.157(7) . ?
Te04 C49 2.099(8) . ?
Te04 C50 2.109(9) . ?
O2 C13 1.284(12) . ?
F12 C30 1.321(13) . ?
F1 C16 1.331(11) . ?
O14 C63 1.289(12) . ?
F13 C46 1.312(12) . ?
O6 C29 1.280(12) . ?
F2 C16 1.334(11) . ?
O5 C31 1.305(11) . ?
F10 C30 1.343(13) . ?
O9 C45 1.290(11) . ?
F9 C32 1.321(12) . ?
O10 C47 1.277(12) . ?
F15 C46 1.333(12) . ?
F14 C46 1.317(13) . ?
O3 C15 1.209(12) . ?
F6 C14 1.312(12) . ?
O16 C63 1.217(12) . ?
F3 C16 1.320(12) . ?
F11 C30 1.320(12) . ?
O1 C15 1.315(11) . ?
O11 C45 1.215(11) . ?
F19 C62 1.315(13) . ?
F7 C32 1.319(12) . ?
F16 C48 1.286(12) . ?
O13 C61 1.307(12) . ?
F8 C32 1.326(12) . ?
F20 C62 1.337(11) . ?
O15 C61 1.225(11) . ?
F21 C62 1.294(13) . ?
F4 C14 1.309(12) . ?
O7 C31 1.217(11) . ?
O8 C29 1.213(12) . ?
F5 C14 1.372(13) . ?
O12 C47 1.224(12) . ?
F17 C48 1.326(11) . ?
C49 C55 1.402(13) . ?
C49 C51 1.380(12) . ?
C61 C62 1.552(13) . ?
F23 C64 1.293(14) . ?
C48 F18 1.290(13) . ?
C48 C47 1.562(12) . ?
O4 C13 1.237(12) . ?
C1 C3 1.390(13) . ?
C1 C7 1.393(13) . ?
C50 C60 1.388(13) . ?
C50 C56 1.363(15) . ?
C34 C40 1.364(13) . ?
C34 C44 1.378(14) . ?
F24 C64 1.291(15) . ?
C3 C4 1.398(14) . ?
F22 C64 1.383(17) . ?
C55 C54 1.398(13) . ?
C7 C6 1.389(14) . ?
C18 C24 1.400(14) . ?
C18 C28 1.379(14) . ?
C16 C15 1.553(12) . ?
C24 C25 1.391(16) . ?
C10 C11 1.407(16) . ?
C10 C9 1.383(16) . ?
C45 C46 1.561(12) . ?
C59 C60 1.390(15) . ?
C59 C58 1.410(17) . ?
C2 C8 1.402(13) . ?
C2 C12 1.395(14) . ?
C13 C14 1.542(13) . ?
C8 C9 1.382(14) . ?
C31 C32 1.532(12) . ?
C54 C53 1.376(15) . ?
C12 C11 1.365(16) . ?
C40 C41 1.373(15) . ?
C17 C23 1.396(14) . ?
C17 C19 1.378(15) . ?
C23 C22 1.388(16) . ?
C63 C64 1.549(14) . ?
C33 C39 1.359(15) . ?
C33 C35 1.392(14) . ?
C51 C52 1.408(13) . ?
C4 C5 1.396(17) . ?
C29 C30 1.541(13) . ?
C44 C43 1.392(16) . ?
C39 C38 1.377(15) . ?
C53 C52 1.387(16) . ?
C19 C20 1.375(15) . ?
C37 C36 1.358(16) . ?
C37 C38 1.391(16) . ?
C36 C35 1.394(15) . ?
C6 C5 1.376(15) . ?
C21 C20 1.391(18) . ?
C21 C22 1.382(19) . ?
C43 C42 1.413(16) . ?
C25 C26 1.405(17) . ?
C58 C57 1.386(17) . ?
C28 C27 1.407(15) . ?
C26 C27 1.384(17) . ?
C57 C56 1.389(16) . ?
C42 C41 1.423(15) . ?
