#------------------------------------------------------------------------------
#$Date: 2021-10-07 04:34:31 +0300 (Thu, 07 Oct 2021) $
#$Revision: 269815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/37/7243702.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_7243702
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         'C40 H32 O4 Te'
_chemical_formula_sum            'C40 H32 O4 Te'
_chemical_formula_weight         704.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-03
_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                 103.1360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.4494(4)
_cell_length_b                   11.2159(2)
_cell_length_c                   20.2540(3)
_cell_measurement_reflns_used    31355
_cell_measurement_temperature    103
_cell_measurement_theta_max      29.6030
_cell_measurement_theta_min      2.1830
_cell_volume                     6293.65(17)
_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      103
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  42.00   0.50   22.02    --    3.50  14.00 144.00   52
  2  ω    -13.00  12.00   0.50   22.02    --    3.50  14.00 144.00   50
  3  ω    -23.00   4.00   0.50   22.02    --    3.50  43.00  30.00   54
  4  ω    -85.00  93.00   0.50   22.02    --    3.50  40.00 120.00  356
  5  ω    -86.00  93.00   0.50   22.02    --    3.50  40.00  60.00  358
  6  ω    -60.00 -15.00   0.50   22.02    --    3.50  43.00-120.00   90
  7  ω      3.00  33.00   0.50   22.02    --    3.50  43.00-120.00   60
  8  ω     56.00  81.00   0.50   22.02    --    3.50  43.00-120.00   50
  9  ω    -86.00 -29.00   0.50   22.02    --    3.50  14.00 -60.00  114
 10  ω    -91.00   5.00   0.50   22.02    --   -4.40  43.00   0.00  192
 11  ω    -46.00 -21.00   0.50   22.02    --   -4.40  14.00 144.00   50
;
_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      -0.0139086000
_diffrn_orient_matrix_UB_12      -0.0301987000
_diffrn_orient_matrix_UB_13      -0.0286129000
_diffrn_orient_matrix_UB_21      0.0214894000
_diffrn_orient_matrix_UB_22      -0.0200487000
_diffrn_orient_matrix_UB_23      -0.0085951000
_diffrn_orient_matrix_UB_31      -0.0001974000
_diffrn_orient_matrix_UB_32      -0.0518263000
_diffrn_orient_matrix_UB_33      0.0200216000
_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  0.0332
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            75187
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.411
_diffrn_reflns_theta_min         2.135
_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    0.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92445
_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    1.487
_exptl_crystal_description       prism
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 5601 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         15223
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0264
_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)+(0.0186P)²+12.3823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0560
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.817
_reflns_number_gt                13295
_reflns_number_total             15223
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra06150j2.cif
_cod_data_source_block           200902-ph2teocochph22-2
_cod_database_code               7243702
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C40 H32 O4 Te1'
_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   0.952
_shelx_estimated_absorpt_t_min   0.886
_reflns_odcompleteness_completeness 99.90
_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. Rigid bond restraints
 C6, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C70, C69
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C58, C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C51, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C1) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C6) = Uanis(C2)
Uanis(C10) = Uanis(C14)
Uanis(C1) = Uanis(C6)
Uanis(C8) = Uanis(C7)
Uanis(C48) = Uanis(C68) = Uanis(C8) = Uanis(C28)
Uanis(C69) = Uanis(C9) = Uanis(C35) = Uanis(C55)
Uanis(C12) = Uanis(C32) = Uanis(C52) = Uanis(C78)
Uanis(C61) = Uanis(C21) = Uanis(C1) = Uanis(C41)
Uanis(C47) = Uanis(C7) = Uanis(C67) = Uanis(C27)
Uanis(C71) = Uanis(C59) = Uanis(C17) = Uanis(C38)
Uanis(C51) = Uanis(C53)
Uanis(C29) = Uanis(C35)
4.a Ternary CH refined with riding coordinates:
 C8(H6), C28(H22), C48(H38), C68(H53)
4.b Aromatic/amide H refined with riding coordinates:
 C62(H49), C63(H50), C64(H51), C65(H52), C66(H66), C42(H33), C43(H34),
 C44(H35), C45(H36), C46(H37), C10(H7), C11(H8), C12(H9), C13(H10), C14(H11),
 C30(H23), C31(H24), C32(H25), C33(H26), C34(H27), C16(H12), C17(H13), C18(H14),
  C19(H15), C20(H16), C36(H28), C37(H29), C38(H30), C39(H31), C40(H32), C2(H1),
 C3(H2), C4(H3), C5(H4), C6(H5), C50(H39), C51(H40), C52(H41), C53(H42),
 C54(H43), C60(H48), C59(H47), C58(H46), C57(H45), C56(H44), C80(H63), C79(H62),
  C78(H61), C77(H60), C76(H59), C26(H21), C25(H20), C24(H19), C23(H18),
 C22(H17), C74(H58), C73(H57), C72(H56), C71(H55), C70(H54)
4.c Fitted hexagon refined as free rotating group:
 C61(C62,C63,C64,C65,C66), C41(C42,C43,C44,C45,C46), C9(C10,C11,C12,C13,C14),
 C29(C30,C31,C32,C33,C34), C15(C16,C17,C18,C19,C20), C35(C36,C37,C38,C39,C40),
 C1(C2,C3,C4,C5,C6), C49(C50,C51,C52,C53,C54), C55(C60,C59,C58,C57,C56),
 C75(C80,C79,C78,C77,C76), C21(C26,C25,C24,C23,C22), C69(C74,C73,C72,C71,C70)
;
_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 1.073
_oxdiff_exptl_absorpt_empirical_full_min 0.946
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_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
Te1 Te 0.500000 1.00043(6) 1.000000 0.0134(2) Uani 1 2 d S T P . .
Te2 Te 0.500000 0.05216(6) 0.500000 0.0122(2) Uani 1 2 d S T P . .
Te3 Te 0.500000 0.67039(6) 1.000000 0.0135(2) Uani 1 2 d S T P . .
Te4 Te 0.500000 0.72206(6) 0.500000 0.0135(2) Uani 1 2 d S T P . .
O1 O 0.5424(2) 1.0281(7) 0.9255(3) 0.0176(16) Uani 1 1 d . . . . .
O3 O 0.5682(3) 0.0791(7) 0.5714(3) 0.0180(16) Uani 1 1 d . . . . .
O8 O 0.4923(3) 0.8617(7) 0.6205(3) 0.0193(17) Uani 1 1 d . . . . .
O4 O 0.5919(3) -0.0859(7) 0.5266(3) 0.0224(19) Uani 1 1 d . . . . .
O6 O 0.4077(2) 0.8090(7) 0.9729(3) 0.0204(18) Uani 1 1 d . . . . .
O7 O 0.4580(2) 0.6939(7) 0.5751(3) 0.0162(15) Uani 1 1 d . . . . .
O5 O 0.4316(3) 0.6425(7) 0.9290(4) 0.0171(15) Uani 1 1 d . . . . .
O2 O 0.5081(3) 0.8592(7) 0.8789(3) 0.0214(18) Uani 1 1 d . . . . .
C61 C 0.45006(18) 0.5977(5) 0.4447(3) 0.0148(3) Uani 1 1 d . . . . .
C62 C 0.4014(2) 0.6083(5) 0.4449(3) 0.0202(8) Uani 1 1 d G . . . .
H62 H 0.390767 0.671488 0.469117 0.024 Uiso 1 1 calc R . . . .
C63 C 0.36835(15) 0.5264(5) 0.4097(3) 0.019(2) Uani 1 1 d G . . . .
H63 H 0.335101 0.533686 0.409793 0.023 Uiso 1 1 calc R . . . .
C64 C 0.38393(18) 0.4340(5) 0.3742(3) 0.027(2) Uani 1 1 d G . . . .
H64 H 0.361330 0.378005 0.350133 0.033 Uiso 1 1 calc R . . . .
C65 C 0.4326(2) 0.4233(5) 0.3740(3) 0.0165(19) Uani 1 1 d G . . . .
H65 H 0.443224 0.360124 0.349799 0.020 Uiso 1 1 calc R . . . .
C66 C 0.46564(14) 0.5052(6) 0.4093(3) 0.0221(8) Uani 1 1 d G . . . .
H66 H 0.498890 0.497924 0.409123 0.027 Uiso 1 1 calc R . . . .
C41 C 0.5239(2) 0.5548(5) 0.9328(2) 0.0148(3) Uani 1 1 d . . . . .
C42 C 0.5511(2) 0.4544(5) 0.9570(2) 0.0225(19) Uani 1 1 d G . . . .
H42 H 0.558908 0.437614 1.004185 0.027 Uiso 1 1 calc R . . . .
C43 C 0.5668(2) 0.3786(5) 0.9121(3) 0.029(2) Uani 1 1 d G . . . .
H43 H 0.585348 0.310046 0.928664 0.035 Uiso 1 1 calc R . . . .
C44 C 0.5553(2) 0.4032(5) 0.8430(3) 0.029(3) Uani 1 1 d G . . . .
H44 H 0.566063 0.351409 0.812385 0.035 Uiso 1 1 calc R . . . .
C45 C 0.5282(2) 0.5035(6) 0.81883(18) 0.023(2) Uani 1 1 d G . . . .
H45 H 0.520339 0.520342 0.771625 0.027 Uiso 1 1 calc R . . . .
C46 C 0.5125(2) 0.5793(4) 0.8637(2) 0.0126(15) Uani 1 1 d G . . . .
H46 H 0.493899 0.647912 0.847145 0.015 Uiso 1 1 calc R . . . .
C67 C 0.4633(4) 0.7815(11) 0.6194(4) 0.0162(2) Uani 1 1 d . . . . .
C27 C 0.6001(3) -0.0017(10) 0.5684(4) 0.0162(2) Uani 1 1 d . . . . .
C9 C 0.5886(2) 0.8285(4) 0.8160(2) 0.0186(4) Uani 1 1 d . U . . .
C10 C 0.5822(2) 0.7860(5) 0.7501(2) 0.0270(16) Uani 1 1 d G U . . .
H10 H 0.562375 0.828559 0.713594 0.032 Uiso 1 1 calc R . . . .
C11 C 0.6047(3) 0.6812(6) 0.73760(19) 0.023(2) Uani 1 1 d G . . . .
H11 H 0.600372 0.652119 0.692560 0.028 Uiso 1 1 calc R . . . .
C12 C 0.6337(2) 0.6189(4) 0.7910(3) 0.0259(3) Uani 1 1 d G . . . .
H12 H 0.649132 0.547269 0.782475 0.031 Uiso 1 1 calc R . . . .
C13 C 0.6401(2) 0.6614(4) 0.8569(2) 0.0205(19) Uani 1 1 d G . . . .
H13 H 0.659894 0.618858 0.893426 0.025 Uiso 1 1 calc R . . . .
C14 C 0.6175(2) 0.7662(4) 0.86942(19) 0.0270(16) Uani 1 1 d G U . . .
H14 H 0.621897 0.795297 0.914461 0.032 Uiso 1 1 calc R . . . .
C29 C 0.6805(2) -0.0925(5) 0.6270(3) 0.0186(4) Uani 1 1 d . U . . .
C30 C 0.6968(2) -0.1402(5) 0.5729(2) 0.018(2) Uani 1 1 d G U . . .
H30 H 0.688032 -0.103907 0.529462 0.021 Uiso 1 1 calc R . . . .
C31 C 0.7259(2) -0.2411(5) 0.5824(2) 0.0199(15) Uani 1 1 d G U . . .
H31 H 0.737077 -0.273760 0.545409 0.024 Uiso 1 1 calc R . . . .
C32 C 0.7388(2) -0.2943(5) 0.6459(3) 0.0259(3) Uani 1 1 d G U . . .
H32 H 0.758709 -0.363222 0.652404 0.031 Uiso 1 1 calc R . . . .
C33 C 0.7225(3) -0.2465(6) 0.7000(2) 0.037(2) Uani 1 1 d G . . . .
H33 H 0.731296 -0.282832 0.743452 0.044 Uiso 1 1 calc R . . . .
C34 C 0.6934(2) -0.1456(6) 0.6905(2) 0.030(2) Uani 1 1 d G . . . .
H34 H 0.682251 -0.112979 0.727507 0.037 Uiso 1 1 calc R . . . .
C15 C 0.60485(19) 1.0472(5) 0.8374(2) 0.0173(8) Uani 1 1 d . U . . .
C16 C 0.6408(2) 1.0613(5) 0.8961(2) 0.025(2) Uani 1 1 d G . . . .
H16 H 0.641195 1.011868 0.934261 0.029 Uiso 1 1 calc R . . . .
C17 C 0.67617(19) 1.1479(6) 0.8989(3) 0.0289(4) Uani 1 1 d G . . . .
H17 H 0.700740 1.157569 0.938991 0.035 Uiso 1 1 calc R . . . .
C18 C 0.6756(2) 1.2203(5) 0.8430(3) 0.040(3) Uani 1 1 d G . . . .
H18 H 0.699765 1.279409 0.844905 0.048 Uiso 1 1 calc R . . . .
C19 C 0.6396(2) 1.2061(6) 0.7843(3) 0.042(3) Uani 1 1 d G . . . .
H19 H 0.639244 1.255552 0.746089 0.051 Uiso 1 1 calc R . . . .
C20 C 0.6043(2) 1.1195(6) 0.7815(2) 0.028(2) Uani 1 1 d G U . . .
H20 H 0.579698 1.109852 0.741357 0.034 Uiso 1 1 calc R . . . .
C35 C 0.6751(2) 0.1281(5) 0.5993(3) 0.0186(4) Uani 1 1 d . . . . .
C36 C 0.6631(2) 0.1774(6) 0.5347(2) 0.023(2) Uani 1 1 d G . . . .
H36 H 0.637767 0.143783 0.501108 0.028 Uiso 1 1 calc R . . . .
C37 C 0.6883(2) 0.2759(6) 0.5192(2) 0.0248(9) Uani 1 1 d G . . . .
H37 H 0.680093 0.309610 0.475083 0.030 Uiso 1 1 calc R . . . .
C38 C 0.7254(2) 0.3251(5) 0.5684(3) 0.0289(4) Uani 1 1 d G . . . .
H38 H 0.742535 0.392456 0.557846 0.035 Uiso 1 1 calc R . . . .
C39 C 0.7373(2) 0.2758(6) 0.6330(3) 0.028(2) Uani 1 1 d G . . . .
H39 H 0.762652 0.309476 0.666635 0.034 Uiso 1 1 calc R . . . .
C40 C 0.7122(2) 0.1773(6) 0.6485(2) 0.023(2) Uani 1 1 d G . . . .
H40 H 0.720326 0.143649 0.692661 0.028 Uiso 1 1 calc R . . . .
C8 C 0.5674(3) 0.9526(9) 0.8281(4) 0.0162(2) Uani 1 1 d . U . . .
H8 H 0.544051 0.972612 0.784608 0.019 Uiso 1 1 calc R . . . .
C28 C 0.6477(3) 0.0107(6) 0.6193(4) 0.0162(2) Uani 1 1 d . . . . .
H28 H 0.640342 0.026158 0.664502 0.019 Uiso 1 1 calc R . . . .
C1 C 0.55022(18) 1.1204(5) 1.0559(3) 0.0148(3) Uani 1 1 d . U . . .
C2 C 0.59861(19) 1.1106(5) 1.0541(3) 0.0148(3) Uani 1 1 d G U . . .
H2 H 0.609108 1.046156 1.030562 0.018 Uiso 1 1 calc R . . . .
C3 C 0.63164(14) 1.1950(5) 1.0866(3) 0.021(2) Uani 1 1 d G . . . .
H3 H 0.664711 1.188235 1.085363 0.025 Uiso 1 1 calc R . . . .
C4 C 0.61628(17) 1.2892(5) 1.1210(3) 0.0150(17) Uani 1 1 d G . . . .
H4 H 0.638854 1.346888 1.143276 0.018 Uiso 1 1 calc R . . . .
C5 C 0.56789(19) 1.2991(5) 1.1229(3) 0.026(2) Uani 1 1 d G . . . .
H5 H 0.557395 1.363462 1.146389 0.032 Uiso 1 1 calc R . . . .
C6 C 0.53486(14) 1.2147(5) 1.0903(3) 0.0148(3) Uani 1 1 d G U . . .
H6 H 0.501792 1.221384 1.091588 0.018 Uiso 1 1 calc R . . . .
C47 C 0.4003(3) 0.7276(10) 0.9342(4) 0.0162(2) Uani 1 1 d . U . . .
C49 C 0.3194(2) 0.8199(5) 0.8749(2) 0.0169(8) Uani 1 1 d . . . . .
C50 C 0.3061(2) 0.8745(6) 0.8118(2) 0.0215(19) Uani 1 1 d G . . . .
H50 H 0.317530 0.844002 0.774557 0.026 Uiso 1 1 calc R . . . .
C51 C 0.2761(2) 0.9739(6) 0.8031(2) 0.0271(15) Uani 1 1 d G U . . .
H51 H 0.267015 1.011184 0.759971 0.033 Uiso 1 1 calc R . . . .
C52 C 0.2594(2) 1.0185(5) 0.8575(3) 0.0259(3) Uani 1 1 d G U . . .
H52 H 0.238847 1.086410 0.851615 0.031 Uiso 1 1 calc R . . . .
C53 C 0.2726(2) 0.9639(6) 0.9206(2) 0.0271(15) Uani 1 1 d G . . . .
H53 H 0.261193 0.994458 0.957847 0.033 Uiso 1 1 calc R . . . .
C54 C 0.3026(2) 0.8646(5) 0.9293(2) 0.022(2) Uani 1 1 d G . . . .
H54 H 0.311708 0.827276 0.972435 0.027 Uiso 1 1 calc R . . . .
C7 C 0.5365(4) 0.9428(11) 0.8820(4) 0.0162(2) Uani 1 1 d . U . . .
C55 C 0.3255(2) 0.5973(5) 0.8996(3) 0.0186(4) Uani 1 1 d . . . . .
C60 C 0.3363(2) 0.5480(6) 0.9642(3) 0.019(2) Uani 1 1 d G . . . .
H60 H 0.360869 0.582171 0.998713 0.023 Uiso 1 1 calc R . . . .
C59 C 0.3110(2) 0.4488(6) 0.9784(3) 0.0289(4) Uani 1 1 d G U . . .
H59 H 0.318319 0.415165 1.022643 0.035 Uiso 1 1 calc R . . . .
C58 C 0.2750(2) 0.3989(5) 0.9280(3) 0.0337(12) Uani 1 1 d G U . . .
H58 H 0.257691 0.331062 0.937707 0.040 Uiso 1 1 calc R . . . .
C57 C 0.2642(2) 0.4481(6) 0.8633(3) 0.038(3) Uani 1 1 d G . . . .
H57 H 0.239612 0.413965 0.828841 0.046 Uiso 1 1 calc R . . . .
C56 C 0.2895(2) 0.5473(6) 0.8491(2) 0.031(2) Uani 1 1 d G . . . .
H56 H 0.282162 0.580972 0.804910 0.037 Uiso 1 1 calc R . . . .
C48 C 0.3512(3) 0.7020(6) 0.8834(4) 0.0162(2) Uani 1 1 d . U . . .
H48 H 0.358816 0.686115 0.838430 0.019 Uiso 1 1 calc R . . . .
C68 C 0.4354(3) 0.7728(9) 0.6751(4) 0.0162(2) Uani 1 1 d . . . . .
H68 H 0.459633 0.755349 0.718197 0.019 Uiso 1 1 calc R . . . .
C75 C 0.4120(2) 0.8909(4) 0.6854(2) 0.0176(7) Uani 1 1 d . . . . .
C80 C 0.3841(2) 0.9546(5) 0.63172(18) 0.0206(15) Uani 1 1 d G . . . .
H80 H 0.380465 0.926389 0.586608 0.025 Uiso 1 1 calc R . . . .
C79 C 0.3616(2) 1.0596(5) 0.6440(2) 0.037(3) Uani 1 1 d G . . . .
H79 H 0.342543 1.103161 0.607282 0.045 Uiso 1 1 calc R . . . .
C78 C 0.3670(2) 1.1009(5) 0.7100(3) 0.0259(3) Uani 1 1 d G . . . .
H78 H 0.351564 1.172635 0.718399 0.031 Uiso 1 1 calc R . . . .
C77 C 0.3948(2) 1.0371(5) 0.7637(2) 0.030(2) Uani 1 1 d G . . . .
H77 H 0.398505 1.065335 0.808843 0.036 Uiso 1 1 calc R . . . .
C76 C 0.4174(2) 0.9321(5) 0.7515(2) 0.0179(14) Uani 1 1 d G . . . .
H76 H 0.436427 0.888560 0.788171 0.021 Uiso 1 1 calc R . . . .
C21 C 0.4756(2) 0.1744(5) 0.5635(2) 0.0148(3) Uani 1 1 d . . . . .
C26 C 0.4472(2) 0.2731(5) 0.5401(2) 0.0179(18) Uani 1 1 d G . . . .
H26 H 0.438783 0.290476 0.493008 0.021 Uiso 1 1 calc R . . . .
C25 C 0.4309(2) 0.3463(5) 0.5857(3) 0.024(2) Uani 1 1 d G . . . .
H25 H 0.411487 0.413802 0.569675 0.029 Uiso 1 1 calc R . . . .
C24 C 0.4432(2) 0.3209(5) 0.6546(3) 0.030(2) Uani 1 1 d G . . . .
H24 H 0.432113 0.370937 0.685750 0.036 Uiso 1 1 calc R . . . .
C23 C 0.4717(2) 0.2221(6) 0.6780(2) 0.029(2) Uani 1 1 d G . . . .
H23 H 0.480035 0.204748 0.725159 0.035 Uiso 1 1 calc R . . . .
C22 C 0.4879(2) 0.1489(5) 0.6325(2) 0.028(2) Uani 1 1 d G . . . .
H22 H 0.507331 0.081421 0.648494 0.033 Uiso 1 1 calc R . . . .
C69 C 0.39578(18) 0.6707(5) 0.6662(3) 0.0186(4) Uani 1 1 d . U . . .
C74 C 0.39357(18) 0.5967(6) 0.7205(2) 0.0205(18) Uani 1 1 d G . . . .
H74 H 0.417135 0.603434 0.761844 0.025 Uiso 1 1 calc R . . . .
C73 C 0.35687(19) 0.5127(5) 0.7141(3) 0.0195(17) Uani 1 1 d G . . . .
H73 H 0.355362 0.462101 0.751205 0.023 Uiso 1 1 calc R . . . .
C72 C 0.32239(18) 0.5028(5) 0.6536(3) 0.024(2) Uani 1 1 d G . . . .
H72 H 0.297315 0.445437 0.649260 0.029 Uiso 1 1 calc R . . . .
C71 C 0.32461(19) 0.5769(6) 0.5993(2) 0.0289(4) Uani 1 1 d G . . . .
H71 H 0.301041 0.570106 0.557953 0.035 Uiso 1 1 calc R . . . .
C70 C 0.3613(2) 0.6608(5) 0.6057(2) 0.024(2) Uani 1 1 d G U . . .
H70 H 0.362814 0.711439 0.568590 0.029 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'
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 Te1 O1 163.4(4) 2_657 . ?
C1 Te1 O1 82.2(3) . . ?
C1 Te1 O1 87.1(3) 2_657 . ?
C1 Te1 O1 87.1(3) . 2_657 ?
C1 Te1 O1 82.2(2) 2_657 2_657 ?
C1 Te1 C1 100.2(3) . 2_657 ?
O3 Te2 O3 163.9(4) . 2_656 ?
C21 Te2 O3 87.0(3) . 2_656 ?
C21 Te2 O3 82.5(3) . . ?
C21 Te2 O3 82.5(3) 2_656 2_656 ?
C21 Te2 O3 87.0(3) 2_656 . ?
C21 Te2 C21 98.6(3) . 2_656 ?
O5 Te3 O5 163.4(4) . 2_657 ?
C41 Te3 O5 88.1(3) 2_657 . ?
C41 Te3 O5 88.1(3) . 2_657 ?
C41 Te3 O5 81.6(3) 2_657 2_657 ?
C41 Te3 O5 81.6(3) . . ?
C41 Te3 C41 103.8(3) . 2_657 ?
O7 Te4 O7 163.2(4) 2_656 . ?
C61 Te4 O7 86.7(2) . 2_656 ?
C61 Te4 O7 82.2(3) 2_656 2_656 ?
C61 Te4 O7 82.2(3) . . ?
C61 Te4 O7 86.7(2) 2_656 . ?
C61 Te4 C61 97.7(4) 2_656 . ?
C7 O1 Te1 111.5(6) . . ?
C27 O3 Te2 113.7(6) . . ?
C67 O7 Te4 112.0(6) . . ?
C47 O5 Te3 111.2(6) . . ?
C62 C61 Te4 119.3(3) . . ?
C62 C61 C66 120.0 . . ?
C66 C61 Te4 120.6(3) . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C61 120.0 . . ?
C42 C41 Te3 120.4(3) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 Te3 119.6(3) . . ?
C43 C42 C41 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?
O8 C67 O7 122.4(8) . . ?
O8 C67 C68 119.9(9) . . ?
O7 C67 C68 117.3(9) . . ?
O3 C27 C28 115.7(8) . . ?
O4 C27 O3 122.3(8) . . ?
O4 C27 C28 122.0(9) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 119.1(4) . . ?
C14 C9 C8 120.6(4) . . ?
C11 C10 C9 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C28 122.4(4) . . ?
C34 C29 C28 117.5(4) . . ?
C31 C30 C29 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C29 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C8 123.9(5) . . ?
C20 C15 C8 116.0(5) . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C15 120.0 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C28 121.8(4) . . ?
C40 C35 C28 118.1(4) . . ?
C35 C36 C37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C15 C8 C9 111.5(6) . . ?
C15 C8 C7 117.8(7) . . ?
C7 C8 C9 110.3(7) . . ?
C27 C28 C35 108.1(6) . . ?
C29 C28 C27 116.7(7) . . ?
C29 C28 C35 109.5(6) . . ?
C2 C1 Te1 119.5(3) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 Te1 120.4(3) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
O6 C47 O5 125.7(9) . . ?
O6 C47 C48 124.9(9) . . ?
O5 C47 C48 109.4(8) . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C48 119.7(4) . . ?
C54 C49 C48 120.2(4) . . ?
C51 C50 C49 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C49 120.0 . . ?
O1 C7 C8 115.0(9) . . ?
O2 C7 O1 125.6(8) . . ?
O2 C7 C8 119.3(9) . . ?
C60 C55 C56 120.0 . . ?
C60 C55 C48 121.1(5) . . ?
C56 C55 C48 118.9(5) . . ?
C59 C60 C55 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C57 C56 C55 120.0 . . ?
C47 C48 C49 108.7(7) . . ?
C55 C48 C47 114.8(6) . . ?
C55 C48 C49 113.2(6) . . ?
C67 C68 C69 116.0(7) . . ?
C75 C68 C67 111.4(8) . . ?
C75 C68 C69 108.7(6) . . ?
C80 C75 C68 122.1(4) . . ?
C80 C75 C76 120.0 . . ?
C76 C75 C68 117.9(4) . . ?
C75 C80 C79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C77 C78 C79 120.0 . . ?
C78 C77 C76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C26 C21 Te2 123.9(3) . . ?
C26 C21 C22 120.0 . . ?
C22 C21 Te2 116.0(3) . . ?
C25 C26 C21 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C22 C21 120.0 . . ?
C74 C69 C68 120.0(4) . . ?
C74 C69 C70 120.0 . . ?
C70 C69 C68 119.9(4) . . ?
C69 C74 C73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C73 C72 C71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C71 C70 C69 120.0 . . ?
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 O1 2.157(6) . ?
Te1 O1 2.157(6) 2_657 ?
Te1 C1 2.098(4) 2_657 ?
Te1 C1 2.098(4) . ?
Te2 O3 2.161(7) . ?
Te2 O3 2.161(7) 2_656 ?
Te2 C21 2.103(4) . ?
Te2 C21 2.103(4) 2_656 ?
Te3 O5 2.162(7) 2_657 ?
Te3 O5 2.162(7) . ?
Te3 C41 2.103(4) 2_657 ?
Te3 C41 2.103(4) . ?
Te4 O7 2.160(7) . ?
Te4 O7 2.160(7) 2_656 ?
Te4 C61 2.120(4) . ?
Te4 C61 2.120(4) 2_656 ?
O1 C7 1.287(13) . ?
O3 C27 1.294(13) . ?
O8 C67 1.217(14) . ?
O4 C27 1.255(12) . ?
O6 C47 1.190(12) . ?
O7 C67 1.317(13) . ?
O5 C47 1.327(13) . ?
O2 C7 1.230(14) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C67 C68 1.522(12) . ?
C27 C28 1.511(12) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 C8 1.558(10) . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C29 C28 1.473(8) . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 C8 1.485(9) . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C35 C28 1.627(8) . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C8 C7 1.554(12) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C47 C48 1.563(12) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C49 C48 1.590(9) . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C55 C60 1.3900 . ?
C55 C56 1.3900 . ?
C55 C48 1.458(8) . ?
C60 C59 1.3900 . ?
C59 C58 1.3900 . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C68 C75 1.518(10) . ?
C68 C69 1.589(9) . ?
C75 C80 1.3900 . ?
C75 C76 1.3900 . ?
C80 C79 1.3900 . ?
C79 C78 1.3900 . ?
C78 C77 1.3900 . ?
C77 C76 1.3900 . ?
C21 C26 1.3900 . ?
C21 C22 1.3900 . ?
C26 C25 1.3900 . ?
C25 C24 1.3900 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C69 C74 1.3900 . ?
C69 C70 1.3900 . ?
C74 C73 1.3900 . ?
C73 C72 1.3900 . ?
C72 C71 1.3900 . ?
C71 C70 1.3900 . ?
