# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_200320
_database_code_depnum_ccdc_archive 'CCDC 2097118'
loop_
_audit_author_name
_audit_author_address
'Shinichi Koguchi'
;Tokai University
Japan
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H8 O2 Te0.5'
_chemical_formula_sum            'C8 H8 O2 Te0.50'
_chemical_formula_weight         199.94
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   15.9927(4)
_cell_length_b                   15.9927(4)
_cell_length_c                   12.1188(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3099.58(19)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    3503
_cell_measurement_temperature    101
_cell_measurement_theta_max      29.4190
_cell_measurement_theta_min      2.5470
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.932
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88364
_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_absorpt_special_details   ?
_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    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8462
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.309
_diffrn_reflns_theta_min         2.547
_diffrn_ambient_temperature      101.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00 -23.00   0.50   13.81    --    3.50  28.00 -77.00   54
  2  ω    -37.00  80.00   0.50   13.81    --    3.50  50.00-150.00  234
  3  ω      8.00  33.00   0.50   13.81    --    3.50  28.00 -77.00   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_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1609
_reflns_number_total             1891
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.111
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1891
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+85.9728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C005, C00B, C007, C008, C009, C004
 with sigma of 0.1
3.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C005(H005), C007(H007), C009(H009), C00B(H00D)
3.b Idealised Me refined as rotating group:
 C00A(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.500000 0.750000 0.27625(3) 0.01396(13) Uani 1 2 d S T P . .
O002 O 0.4143(2) 0.8536(2) 0.2965(3) 0.0184(7) Uani 1 1 d . . . . .
O003 O 0.4613(2) 0.8941(2) 0.1318(3) 0.0240(8) Uani 1 1 d . . . . .
C004 C 0.6632(3) 0.8012(3) 0.3911(4) 0.0156(9) Uani 1 1 d . . . . .
H004 H 0.688264 0.771196 0.332082 0.019 Uiso 1 1 calc R U . . .
C005 C 0.6761(4) 0.8797(3) 0.5590(4) 0.0235(11) Uani 1 1 d . . . . .
H005 H 0.709891 0.903617 0.615155 0.028 Uiso 1 1 calc R U . . .
C006 C 0.4130(3) 0.9012(3) 0.2083(4) 0.0173(10) Uani 1 1 d . . . . .
C007 C 0.5399(3) 0.8524(4) 0.4831(4) 0.0232(11) Uani 1 1 d . . . . .
H007 H 0.480778 0.857728 0.487051 0.028 Uiso 1 1 calc R U . . .
C008 C 0.5767(3) 0.8091(3) 0.3962(4) 0.0161(10) Uani 1 1 d . . . . .
C009 C 0.7129(3) 0.8369(3) 0.4722(5) 0.0222(11) Uani 1 1 d . . . . .
H009 H 0.771997 0.832138 0.468201 0.027 Uiso 1 1 calc R U . . .
C00A C 0.3469(4) 0.9680(3) 0.2093(5) 0.0246(11) Uani 1 1 d . . . . .
H00A H 0.296686 0.947242 0.171887 0.037 Uiso 1 1 calc R U . . .
H00B H 0.367759 1.017678 0.170838 0.037 Uiso 1 1 calc R U . . .
H00C H 0.333179 0.982472 0.285717 0.037 Uiso 1 1 calc R U . . .
C00B C 0.5899(4) 0.8875(4) 0.5636(5) 0.0275(12) Uani 1 1 d . . . . .
H00D H 0.564919 0.917405 0.622779 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O002 2.164(3) 6_564 ?
Te01 O002 2.164(3) . ?
Te01 C008 2.124(5) 6_564 ?
Te01 C008 2.124(5) . ?
O002 C006 1.312(6) . ?
O003 C006 1.212(6) . ?
C004 H004 0.9500 . ?
C004 C008 1.390(7) . ?
C004 C009 1.387(7) . ?
C005 H005 0.9500 . ?
C005 C009 1.386(8) . ?
C005 C00B 1.385(8) . ?
C006 C00A 1.502(7) . ?
C007 H007 0.9500 . ?
C007 C008 1.392(7) . ?
C007 C00B 1.381(8) . ?
C009 H009 0.9500 . ?
C00A H00A 0.9800 . ?
C00A H00B 0.9800 . ?
C00A H00C 0.9800 . ?
C00B H00D 0.9500 . ?

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
O002 Te01 O002 166.99(19) 6_564 . ?
C008 Te01 O002 86.99(17) 6_564 6_564 ?
C008 Te01 O002 84.11(17) 6_564 . ?
C008 Te01 O002 86.99(17) . . ?
C008 Te01 O002 84.11(17) . 6_564 ?
C008 Te01 C008 93.6(3) 6_564 . ?
C006 O002 Te01 111.3(3) . . ?
C008 C004 H004 120.0 . . ?
C009 C004 H004 120.0 . . ?
C009 C004 C008 120.1(5) . . ?
C009 C005 H005 120.1 . . ?
C00B C005 H005 120.1 . . ?
C00B C005 C009 119.9(5) . . ?
O002 C006 C00A 114.7(5) . . ?
O003 C006 O002 123.9(5) . . ?
O003 C006 C00A 121.4(5) . . ?
C008 C007 H007 120.3 . . ?
C00B C007 H007 120.3 . . ?
C00B C007 C008 119.5(5) . . ?
C004 C008 Te01 120.3(3) . . ?
C004 C008 C007 120.0(5) . . ?
C007 C008 Te01 119.7(4) . . ?
C004 C009 H009 120.1 . . ?
C005 C009 C004 119.9(5) . . ?
C005 C009 H009 120.1 . . ?
C006 C00A H00A 109.5 . . ?
C006 C00A H00B 109.5 . . ?
C006 C00A H00C 109.5 . . ?
H00A C00A H00B 109.5 . . ?
H00A C00A H00C 109.5 . . ?
H00B C00A H00C 109.5 . . ?
C005 C00B H00D 119.6 . . ?
C007 C00B C005 120.7(5) . . ?
C007 C00B H00D 119.6 . . ?

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
Te01 O002 C006 O003 -8.8(6) . . . . ?
Te01 O002 C006 C00A 172.2(3) . . . . ?
C008 C004 C009 C005 0.8(8) . . . . ?
C008 C007 C00B C005 -0.4(8) . . . . ?
C009 C004 C008 Te01 -177.3(4) . . . . ?
C009 C004 C008 C007 -0.5(7) . . . . ?
C009 C005 C00B C007 0.7(8) . . . . ?
C00B C005 C009 C004 -0.9(8) . . . . ?
C00B C007 C008 Te01 177.1(4) . . . . ?
C00B C007 C008 C004 0.3(8) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_210422-pfph2teoac2-2
_database_code_depnum_ccdc_archive 'CCDC 2097120'
loop_
_audit_author_name
_audit_author_address
'Shinichi Koguchi'
;Tokai University
Japan
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C16 H14 F2 O4 Te)'
_chemical_formula_sum            'C8 H7 F O2 Te0.50'
_chemical_formula_weight         217.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H14 O4 Te1 F2'
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   16.7448(2)
_cell_length_b                   16.7448(2)
_cell_length_c                   11.7851(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3304.40(12)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    7524
_cell_measurement_temperature    114
_cell_measurement_theta_max      29.4810
_cell_measurement_theta_min      3.2230
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84373
_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_absorpt_special_details   ?
_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    1.752
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.1625
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.0875
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15815
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.346
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_temperature      114
_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 0.915
_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    7.38    --    3.50  15.00 103.00   50
  2  ω    -47.00   0.00   0.50    7.38    --   -4.40  15.00 103.00   94
  3  ω     -5.00  93.00   0.50    7.38    --    3.50  40.00  60.00  196
  4  ω     -1.00  86.00   0.50    7.38    --    3.50  40.00-180.00  174
  5  ω    -62.00 -35.00   0.50    7.38    --    3.50  40.00  60.00   54
;
_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      0.0078779000
_diffrn_orient_matrix_UB_12      0.0068840000
_diffrn_orient_matrix_UB_13      -0.0583131000
_diffrn_orient_matrix_UB_21      0.0317101000
_diffrn_orient_matrix_UB_22      -0.0280488000
_diffrn_orient_matrix_UB_23      0.0019821000
_diffrn_orient_matrix_UB_31      -0.0269751000
_diffrn_orient_matrix_UB_32      -0.0309846000
_diffrn_orient_matrix_UB_33      -0.0147123000
_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_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
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.800
_reflns_number_gt                3247
_reflns_number_total             3915
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1377 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.46(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0193
_refine_ls_restrained_S_all      1.033
_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)+(0.0151P)²+2.7236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00F), C00E(H00E), C00G(H00G), C00I(H00I), C00K(H00K),
 C00L(H00M), C00M(H00N)
2.b Idealised Me refined as rotating group:
 C00J(H00H,H00J,H00L), C00N(H00B,H00C,H00D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.000000 0.500000 0.66567(2) 0.0225(3) Uani 1 2 d S T P . .
Te2 Te 0.000000 0.500000 0.35671(2) 0.0220(3) Uani 1 2 d S T P . .
O1 O 0.0817(4) 0.5983(4) 0.6847(7) 0.0272(17) Uani 1 1 d . . . . .
O2 O 0.0216(4) 0.6432(3) 0.5273(9) 0.0316(19) Uani 1 1 d . . . . .
O3 O 0.0991(4) 0.4183(4) 0.3371(7) 0.0269(17) Uani 1 1 d . . . . .
F1 F 0.2197(4) 0.3401(4) 1.0224(10) 0.0553(19) Uani 1 1 d . . . . .
O4 O 0.1419(4) 0.4774(4) 0.4945(9) 0.0332(19) Uani 1 1 d . . . . .
F2 F -0.1564(4) 0.2814(3) -0.0052(9) 0.0516(19) Uani 1 1 d . . . . .
C4 C 0.1731(5) 0.3758(6) 0.9441(11) 0.034(3) Uani 1 1 d . . . . .
C6 C 0.1557(5) 0.4534(5) 0.7783(10) 0.030(2) Uani 1 1 d . . . . .
H00A H 0.178712 0.483817 0.718576 0.036 Uiso 1 1 calc R . . . .
C15 C 0.1474(4) 0.4226(5) 0.4268(7) 0.0218(19) Uani 1 1 d . . . . .
C14 C -0.0985(5) 0.4583(4) 0.1518(9) 0.027(2) Uani 1 1 d . . . . .
H00F H -0.105220 0.514641 0.149783 0.033 Uiso 1 1 calc R . . . .
C1 C 0.0744(5) 0.4444(6) 0.7851(10) 0.023(2) Uani 1 1 d . . . . .
C5 C 0.2063(5) 0.4163(5) 0.8630(11) 0.028(2) Uani 1 1 d . . . . .
H00E H 0.262696 0.421450 0.859175 0.033 Uiso 1 1 calc R . . . .
C9 C -0.0558(6) 0.4246(6) 0.2346(9) 0.024(2) Uani 1 1 d . . . . .
C3 C 0.0888(6) 0.3643(7) 0.9547(11) 0.039(3) Uani 1 1 d . . . . .
H00G H 0.067095 0.333091 1.014521 0.047 Uiso 1 1 calc R . . . .
C7 C 0.0764(5) 0.6441(5) 0.5986(9) 0.034(2) Uani 1 1 d . . . . .
C11 C -0.0805(5) 0.2946(5) 0.1669(11) 0.033(2) Uani 1 1 d . . . . .
H00I H -0.074593 0.238203 0.170902 0.040 Uiso 1 1 calc R . . . .
C16 C 0.2075(6) 0.3584(6) 0.4367(12) 0.036(3) Uani 1 1 d . . . . .
H00H H 0.191920 0.321594 0.497393 0.055 Uiso 1 1 calc GR . . . .
H00J H 0.259704 0.381811 0.454457 0.055 Uiso 1 1 calc GR . . . .
H00L H 0.210865 0.329259 0.364741 0.055 Uiso 1 1 calc GR . . . .
C2 C 0.0411(5) 0.3992(5) 0.8773(9) 0.032(2) Uani 1 1 d . . . . .
H00K H -0.015253 0.393880 0.883654 0.038 Uiso 1 1 calc R . . . .
C10 C -0.0478(5) 0.3415(4) 0.2439(10) 0.024(2) Uani 1 1 d . . . . .
H00M H -0.018971 0.319015 0.305479 0.029 Uiso 1 1 calc R . . . .
C13 C -0.1339(5) 0.4098(6) 0.0670(10) 0.031(3) Uani 1 1 d . . . . .
H00N H -0.162681 0.432777 0.005715 0.037 Uiso 1 1 calc R . . . .
C8 C 0.1457(7) 0.7027(6) 0.5851(14) 0.048(3) Uani 1 1 d . . . . .
H00B H 0.154480 0.730934 0.656882 0.073 Uiso 1 1 calc GR . . . .
H00C H 0.132970 0.741371 0.525407 0.073 Uiso 1 1 calc GR . . . .
H00D H 0.194231 0.673341 0.564397 0.073 Uiso 1 1 calc GR . . . .
C12 C -0.1256(6) 0.3315(6) 0.0758(9) 0.032(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.151(6) 6_454 ?
Te1 O1 2.151(6) . ?
Te1 C1 2.098(10) . ?
Te1 C1 2.098(10) 6_454 ?
Te2 O3 2.162(6) . ?
Te2 O3 2.162(6) 6_454 ?
Te2 C9 2.131(10) 6_454 ?
Te2 C9 2.131(10) . ?
O1 C7 1.275(12) . ?
O2 C7 1.245(12) . ?
O3 C15 1.335(10) . ?
F1 C4 1.347(13) . ?
O4 C15 1.219(11) . ?
F2 C12 1.372(12) . ?
C4 C5 1.296(15) . ?
C4 C3 1.431(12) . ?
C6 C1 1.372(12) . ?
C6 C5 1.449(14) . ?
C15 C16 1.477(12) . ?
C14 C9 1.335(14) . ?
C14 C13 1.418(12) . ?
C1 C2 1.437(13) . ?
C9 C10 1.402(12) . ?
C3 C2 1.346(14) . ?
C7 C8 1.529(12) . ?
C11 C10 1.319(15) . ?
C11 C12 1.452(15) . ?
C13 C12 1.321(13) . ?

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 168.0(5) . 6_454 ?
C1 Te1 O1 83.8(3) 6_454 6_454 ?
C1 Te1 O1 88.2(3) 6_454 . ?
C1 Te1 O1 83.8(3) . . ?
C1 Te1 O1 88.2(3) . 6_454 ?
C1 Te1 C1 95.7(6) 6_454 . ?
O3 Te2 O3 167.7(5) 6_454 . ?
C9 Te2 O3 88.1(3) 6_454 . ?
C9 Te2 O3 88.1(3) . 6_454 ?
C9 Te2 O3 83.6(3) 6_454 6_454 ?
C9 Te2 O3 83.6(3) . . ?
C9 Te2 C9 95.0(5) . 6_454 ?
C7 O1 Te1 109.5(6) . . ?
C15 O3 Te2 110.3(6) . . ?
F1 C4 C3 116.9(10) . . ?
C5 C4 F1 119.3(9) . . ?
C5 C4 C3 123.8(10) . . ?
C1 C6 C5 119.5(10) . . ?
O3 C15 C16 115.9(8) . . ?
O4 C15 O3 120.8(7) . . ?
O4 C15 C16 123.3(8) . . ?
C9 C14 C13 119.7(8) . . ?
C6 C1 Te1 120.1(8) . . ?
C6 C1 C2 119.2(10) . . ?
C2 C1 Te1 120.7(6) . . ?
C4 C5 C6 118.8(8) . . ?
C14 C9 Te2 118.5(7) . . ?
C14 C9 C10 121.9(9) . . ?
C10 C9 Te2 119.6(8) . . ?
C2 C3 C4 118.0(10) . . ?
O1 C7 C8 114.6(9) . . ?
O2 C7 O1 125.5(8) . . ?
O2 C7 C8 119.8(10) . . ?
C10 C11 C12 118.1(8) . . ?
C3 C2 C1 120.7(9) . . ?
C11 C10 C9 119.9(10) . . ?
C12 C13 C14 118.0(9) . . ?
F2 C12 C11 116.7(9) . . ?
C13 C12 F2 120.9(9) . . ?
C13 C12 C11 122.4(9) . . ?

_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 1.116
_oxdiff_exptl_absorpt_empirical_full_min 0.950
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_191028-mes2teoac2
_database_code_depnum_ccdc_archive 'CCDC 2097119'
loop_
_audit_author_name
_audit_author_address
'Shinichi Koguchi'
;Tokai University
Japan
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2019-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H28 O4 Te'
_chemical_formula_sum            'C22 H28 O4 Te'
_chemical_formula_weight         484.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Te'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5423(3)
_cell_length_b                   11.0370(3)
_cell_length_c                   11.4973(3)
_cell_angle_alpha                115.288(3)
_cell_angle_beta                 104.367(3)
_cell_angle_gamma                91.682(2)
_cell_volume                     1047.86(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13161
_cell_measurement_temperature    108
_cell_measurement_theta_max      29.4640
_cell_measurement_theta_min      2.5800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83761
_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_absorpt_special_details   ?
_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    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19063
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.419
_diffrn_reflns_theta_min         2.159
_diffrn_ambient_temperature      108
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  93.00   0.50    0.50    --    3.50  14.00 -90.00  194
  2  ω    -86.00  68.00   0.50    0.50    --    3.50  45.00 -90.00  308
  3  ω    -86.00 -25.00   0.50    0.50    --    3.50  43.00 150.00  122
  4  ω     -8.00  19.00   0.50    0.50    --    3.50  43.00 150.00   54
  5  ω     42.00  93.00   0.50    0.50    --    3.50  43.00 150.00  102
  6  ω    -64.00   4.00   0.50    0.50    --    3.50  43.00  30.00  136
  7  ω     54.00  83.00   0.50    0.50    --    3.50  43.00  30.00   58
  8  ω    -85.00 -29.00   0.50    0.50    --    3.50  14.00 -90.00  112
;
_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      -0.0176137000
_diffrn_orient_matrix_UB_12      -0.0339977000
_diffrn_orient_matrix_UB_13      0.0359461000
_diffrn_orient_matrix_UB_21      0.0179777000
_diffrn_orient_matrix_UB_22      0.0623211000
_diffrn_orient_matrix_UB_23      0.0594674000
_diffrn_orient_matrix_UB_31      -0.0734737000
_diffrn_orient_matrix_UB_32      0.0116490000
_diffrn_orient_matrix_UB_33      -0.0157914000
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4630
_reflns_number_total             4969
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0110P)²+1.1127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00g), C00F(H00h), C00H(H00i), C00K(H00m)
2.b Idealised Me refined as rotating group:
 C007(H00a,H00b,H00c), C00B(H00d,H00e,H00f), C00I(H00j,H00k,H00l), C00N(H00n,
 H00o,H00p), C00O(H00q,H00r,H00s), C00P(H00t,H00u,H00v), C00Q(H00w,H00x,H00y),
 C00R(H00z,H,Ha)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.25322(2) 0.24171(2) 0.56636(2) 0.00874(4) Uani 1 1 d . . . . .
O2 O 0.05237(14) 0.30246(14) 0.61068(13) 0.0122(3) Uani 1 1 d . . . . .
O1 O 0.44903(14) 0.22401(14) 0.50542(14) 0.0129(3) Uani 1 1 d . . . . .
O3 O 0.35142(17) 0.00567(15) 0.37621(15) 0.0204(3) Uani 1 1 d . . . . .
O4 O 0.15360(15) 0.30902(15) 0.81133(14) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.3602(2) 0.44271(18) 0.70594(18) 0.0094(3) Uani 1 1 d . . . . .
C16 C 0.3372(2) 0.4101(2) 0.3873(2) 0.0150(4) Uani 1 1 d . . . . .
H00A H 0.366867 0.434568 0.481598 0.023 Uiso 1 1 calc GR . . . .
H00B H 0.319476 0.489460 0.374728 0.023 Uiso 1 1 calc GR . . . .
H00C H 0.413286 0.371382 0.348806 0.023 Uiso 1 1 calc GR . . . .
C2 C 0.1460(2) 0.23053(18) 0.37455(18) 0.0097(3) Uani 1 1 d . . . . .
C21 C 0.4514(2) 0.0994(2) 0.4181(2) 0.0151(4) Uani 1 1 d . . . . .
C3 C 0.3043(2) 0.56050(19) 0.71041(19) 0.0108(4) Uani 1 1 d . . . . .
C8 C 0.1636(2) 0.5635(2) 0.6178(2) 0.0147(4) Uani 1 1 d . . . . .
H00D H 0.131791 0.476478 0.540814 0.022 Uiso 1 1 calc GR . . . .
H00E H 0.179076 0.631515 0.589250 0.022 Uiso 1 1 calc GR . . . .
H00F H 0.090035 0.584433 0.664304 0.022 Uiso 1 1 calc GR . . . .
C14 C -0.0534(2) 0.11387(19) 0.17299(19) 0.0131(4) Uani 1 1 d . . . . .
H00G H -0.136471 0.048488 0.123644 0.016 Uiso 1 1 calc R . . . .
C15 C 0.0225(2) 0.12904(19) 0.29973(19) 0.0109(4) Uani 1 1 d . . . . .
C19 C 0.0495(2) 0.31838(19) 0.7299(2) 0.0131(4) Uani 1 1 d . . . . .
C6 C 0.5649(2) 0.5762(2) 0.89845(19) 0.0120(4) Uani 1 1 d . . . . .
H00H H 0.650659 0.581766 0.961660 0.014 Uiso 1 1 calc R . . . .
C13 C -0.0093(2) 0.1931(2) 0.11748(19) 0.0137(4) Uani 1 1 d . . . . .
C4 C 0.3857(2) 0.68515(19) 0.81012(19) 0.0123(4) Uani 1 1 d . . . . .
H00I H 0.350529 0.764398 0.815061 0.015 Uiso 1 1 calc R . . . .
C22 C 0.5893(3) 0.0844(2) 0.3751(2) 0.0234(5) Uani 1 1 d . . . . .
H00J H 0.601180 0.146534 0.338780 0.035 Uiso 1 1 calc GR . . . .
H00K H 0.582686 -0.006748 0.307908 0.035 Uiso 1 1 calc GR . . . .
H00L H 0.671859 0.103903 0.451368 0.035 Uiso 1 1 calc GR . . . .
C7 C 0.4880(2) 0.44901(19) 0.80274(19) 0.0103(4) Uani 1 1 d . . . . .
C12 C 0.1179(2) 0.2864(2) 0.1909(2) 0.0135(4) Uani 1 1 d . . . . .
H00M H 0.150859 0.337143 0.153203 0.016 Uiso 1 1 calc R . . . .
C11 C 0.1987(2) 0.30760(19) 0.31926(19) 0.0120(4) Uani 1 1 d . . . . .
C5 C 0.5167(2) 0.6953(2) 0.90194(19) 0.0130(4) Uani 1 1 d . . . . .
C18 C -0.0280(2) 0.0332(2) 0.3488(2) 0.0160(4) Uani 1 1 d . . . . .
H00N H 0.053082 -0.006948 0.377288 0.024 Uiso 1 1 calc GR . . . .
H00O H -0.103447 -0.036754 0.277240 0.024 Uiso 1 1 calc GR . . . .
H00P H -0.065894 0.082481 0.422947 0.024 Uiso 1 1 calc GR . . . .
C20 C -0.0963(2) 0.3460(2) 0.7568(2) 0.0213(5) Uani 1 1 d . . . . .
H00Q H -0.144687 0.390926 0.706364 0.032 Uiso 1 1 calc GR . . . .
H00R H -0.080856 0.402867 0.850956 0.032 Uiso 1 1 calc GR . . . .
H00S H -0.156069 0.261853 0.730297 0.032 Uiso 1 1 calc GR . . . .
C9 C 0.6056(2) 0.8325(2) 1.0017(2) 0.0202(4) Uani 1 1 d . . . . .
H00T H 0.680152 0.822621 1.069019 0.030 Uiso 1 1 calc GR . . . .
H00U H 0.542539 0.892049 1.043492 0.030 Uiso 1 1 calc GR . . . .
H00V H 0.650463 0.870054 0.955772 0.030 Uiso 1 1 calc GR . . . .
C10 C 0.5432(2) 0.3243(2) 0.8103(2) 0.0137(4) Uani 1 1 d . . . . .
H00W H 0.465149 0.268104 0.811143 0.021 Uiso 1 1 calc GR . . . .
H00X H 0.622479 0.351620 0.890832 0.021 Uiso 1 1 calc GR . . . .
H00Y H 0.576909 0.274223 0.733533 0.021 Uiso 1 1 calc GR . . . .
C17 C -0.0980(2) 0.1796(2) -0.0173(2) 0.0205(4) Uani 1 1 d . . . . .
H00Z H -0.150568 0.089023 -0.071187 0.031 Uiso 1 1 calc GR . . . .
H H -0.033629 0.198053 -0.061944 0.031 Uiso 1 1 calc GR . . . .
HA H -0.166176 0.243023 -0.004273 0.031 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 2.1566(13) . ?
Te1 O1 2.1387(13) . ?
Te1 C1 2.1334(18) . ?
Te1 C2 2.1368(18) . ?
O2 C19 1.313(2) . ?
O1 C21 1.317(2) . ?
O3 C21 1.225(3) . ?
O4 C19 1.225(2) . ?
C1 C3 1.405(3) . ?
C1 C7 1.409(3) . ?
C16 C11 1.510(3) . ?
C2 C15 1.407(3) . ?
C2 C11 1.406(3) . ?
C21 C22 1.505(3) . ?
C3 C8 1.503(3) . ?
C3 C4 1.399(3) . ?
C14 C15 1.392(3) . ?
C14 C13 1.392(3) . ?
C15 C18 1.511(3) . ?
C19 C20 1.511(3) . ?
C6 C7 1.392(3) . ?
C6 C5 1.393(3) . ?
C13 C12 1.386(3) . ?
C13 C17 1.511(3) . ?
C4 C5 1.388(3) . ?
C7 C10 1.517(3) . ?
C12 C11 1.399(3) . ?
C5 C9 1.512(3) . ?

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 O2 164.43(5) . . ?
C1 Te1 O2 88.20(6) . . ?
C1 Te1 O1 84.15(6) . . ?
C1 Te1 C2 111.18(7) . . ?
C2 Te1 O2 83.68(6) . . ?
C2 Te1 O1 86.47(6) . . ?
C19 O2 Te1 112.95(12) . . ?
C21 O1 Te1 112.23(12) . . ?
C3 C1 Te1 124.01(14) . . ?
C3 C1 C7 121.56(17) . . ?
C7 C1 Te1 114.23(13) . . ?
C15 C2 Te1 114.35(13) . . ?
C11 C2 Te1 124.26(14) . . ?
C11 C2 C15 121.14(17) . . ?
O1 C21 C22 113.06(18) . . ?
O3 C21 O1 123.25(18) . . ?
O3 C21 C22 123.69(19) . . ?
C1 C3 C8 125.38(17) . . ?
C4 C3 C1 117.24(17) . . ?
C4 C3 C8 117.38(17) . . ?
C15 C14 C13 122.32(18) . . ?
C2 C15 C18 123.03(17) . . ?
C14 C15 C2 118.21(17) . . ?
C14 C15 C18 118.73(17) . . ?
O2 C19 C20 113.69(17) . . ?
O4 C19 O2 123.62(18) . . ?
O4 C19 C20 122.68(18) . . ?
C7 C6 C5 121.68(18) . . ?
C14 C13 C17 121.25(19) . . ?
C12 C13 C14 117.74(18) . . ?
C12 C13 C17 121.00(19) . . ?
C5 C4 C3 122.66(18) . . ?
C1 C7 C10 123.21(17) . . ?
C6 C7 C1 118.29(17) . . ?
C6 C7 C10 118.47(17) . . ?
C13 C12 C11 122.83(18) . . ?
C2 C11 C16 124.87(17) . . ?
C12 C11 C16 117.59(17) . . ?
C12 C11 C2 117.54(18) . . ?
C6 C5 C9 121.08(18) . . ?
C4 C5 C6 118.37(18) . . ?
C4 C5 C9 120.54(18) . . ?

_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 1.163
_oxdiff_exptl_absorpt_empirical_full_min 0.904
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_190201
_database_code_depnum_ccdc_archive 'CCDC 2097123'
loop_
_audit_author_name
_audit_author_address
'Shinichi Koguchi'
;Tokai University
Japan
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2019-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 F6 O4 Te'
_chemical_formula_sum            'C22 H22 F6 O4 Te'
_chemical_formula_weight         591.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Te F'
_chemical_oxdiff_usercomment     'Mes Et2O'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6945(6)
_cell_length_b                   11.7224(7)
_cell_length_c                   11.8645(7)
_cell_angle_alpha                116.648(6)
_cell_angle_beta                 106.361(5)
_cell_angle_gamma                90.992(5)
_cell_volume                     1139.96(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5908
_cell_measurement_temperature    108
_cell_measurement_theta_max      29.4870
_cell_measurement_theta_min      2.8170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52778
_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_absorpt_special_details   ?
_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    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20946
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.447
_diffrn_reflns_theta_min         2.776
_diffrn_ambient_temperature      108
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  12.00   0.50    3.85    --    3.50  14.00 -90.00  106
  2  ω    -86.00 -26.00   0.50    3.85    --    3.50  40.00   0.00  120
  3  ω     -9.00  92.00   0.50    3.85    --    3.50  40.00   0.00  202
  4  ω    -38.00  -4.00   0.50    3.85    --    3.50  40.00 -90.00   68
  5  ω     31.00  93.00   0.50    3.85    --    3.50  40.00 -90.00  124
  6  ω    -32.00  83.00   0.50    3.85    --   -4.20  40.00  60.00  230
  7  ω    -58.00  80.00   0.50    3.85    --   -4.20  40.00-150.00  276
;
_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      0.0723853000
_diffrn_orient_matrix_UB_12      0.0164287000
_diffrn_orient_matrix_UB_13      0.0034785000
_diffrn_orient_matrix_UB_21      0.0097477000
_diffrn_orient_matrix_UB_22      0.0574820000
_diffrn_orient_matrix_UB_23      0.0604118000
_diffrn_orient_matrix_UB_31      0.0254500000
_diffrn_orient_matrix_UB_32      -0.0337862000
_diffrn_orient_matrix_UB_33      0.0365626000
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4564
_reflns_number_total             5433
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.023
_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)+(0.0436P)²+1.1982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00O(H00O), C00R(H00R), C00U(H00U)
2.b Idealised Me refined as rotating group:
 C00K(H00A,H00B,H00C), C00L(H00D,H00E,H00F), C00P(H00G,H00H,H00I), C00Q(H00K,
 H00L,H00M), C00S(H00N,H00P,H00Q), C00X(H00S,H00T,H00V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.26188(2) 0.24395(2) 0.56550(2) 0.01927(8) Uani 1 1 d . . . . .
O1 O 0.4510(2) 0.2217(2) 0.5011(2) 0.0226(5) Uani 1 1 d . . . . .
O2 O 0.0654(2) 0.3019(2) 0.6137(2) 0.0226(5) Uani 1 1 d . . . . .
F2 F 0.6216(3) -0.0205(2) 0.3333(3) 0.0432(6) Uani 1 1 d . . . . .
O3 O 0.3625(3) 0.0084(2) 0.3831(3) 0.0373(6) Uani 1 1 d . . . . .
O4 O 0.1698(3) 0.2998(3) 0.8066(3) 0.0326(6) Uani 1 1 d . . . . .
F3 F 0.6763(3) 0.1861(2) 0.4174(3) 0.0502(7) Uani 1 1 d . . . . .
F1 F 0.5084(3) 0.0794(3) 0.2318(2) 0.0480(6) Uani 1 1 d . . . . .
F6 F -0.1433(4) 0.4097(3) 0.7068(4) 0.0716(10) Uani 1 1 d . . . . .
F5 F -0.1663(3) 0.2274(3) 0.6966(3) 0.0635(8) Uani 1 1 d . . . . .
C21 C 0.4497(4) 0.1031(3) 0.4184(3) 0.0240(7) Uani 1 1 d . . . . .
C1 C 0.3665(3) 0.4378(3) 0.7028(3) 0.0181(6) Uani 1 1 d . . . . .
F4 F -0.0602(4) 0.3862(4) 0.8805(3) 0.0910(13) Uani 1 1 d . . . . .
C2 C 0.1458(3) 0.2253(3) 0.3754(3) 0.0199(6) Uani 1 1 d . . . . .
C7 C 0.4958(3) 0.4473(3) 0.7993(3) 0.0200(6) Uani 1 1 d . . . . .
C15 C 0.0218(4) 0.1278(3) 0.3053(3) 0.0235(7) Uani 1 1 d . . . . .
C19 C 0.0703(4) 0.3135(3) 0.7281(3) 0.0231(7) Uani 1 1 d . . . . .
C11 C 0.1929(4) 0.2930(3) 0.3179(3) 0.0216(7) Uani 1 1 d . . . . .
C6 C 0.5724(4) 0.5704(3) 0.8932(3) 0.0229(7) Uani 1 1 d . . . . .
H00J H 0.659983 0.578757 0.956311 0.028 Uiso 1 1 calc R . . . .
C16 C 0.3294(4) 0.3928(3) 0.3828(4) 0.0283(7) Uani 1 1 d . . . . .
H00A H 0.360903 0.424108 0.477415 0.042 Uiso 1 1 calc GR . . . .
H00B H 0.309374 0.463656 0.364192 0.042 Uiso 1 1 calc GR . . . .
H00C H 0.404745 0.354227 0.348103 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.5521(4) 0.3318(3) 0.8105(3) 0.0254(7) Uani 1 1 d . . . . .
H00D H 0.478491 0.283736 0.819534 0.038 Uiso 1 1 calc GR . . . .
H00E H 0.637934 0.361277 0.887212 0.038 Uiso 1 1 calc GR . . . .
H00F H 0.575580 0.277180 0.731815 0.038 Uiso 1 1 calc GR . . . .
C5 C 0.5219(4) 0.6816(3) 0.8955(3) 0.0238(7) Uani 1 1 d . . . . .
C3 C 0.3088(4) 0.5470(3) 0.7045(3) 0.0203(6) Uani 1 1 d . . . . .
C12 C 0.1029(4) 0.2697(3) 0.1927(3) 0.0284(7) Uani 1 1 d . . . . .
H00O H 0.129279 0.317071 0.154522 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6089(4) 0.8141(3) 0.9948(4) 0.0318(8) Uani 1 1 d . . . . .
H00G H 0.671443 0.811201 1.071843 0.048 Uiso 1 1 calc GR . . . .
H00H H 0.543707 0.874240 1.020751 0.048 Uiso 1 1 calc GR . . . .
H00I H 0.666962 0.841383 0.954940 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.1654(4) 0.5456(3) 0.6118(3) 0.0244(7) Uani 1 1 d . . . . .
H00K H 0.131589 0.460757 0.536562 0.037 Uiso 1 1 calc GR . . . .
H00L H 0.178003 0.607461 0.581749 0.037 Uiso 1 1 calc GR . . . .
H00M H 0.095095 0.567765 0.658072 0.037 Uiso 1 1 calc GR . . . .
C4 C 0.3893(4) 0.6677(3) 0.8034(3) 0.0233(7) Uani 1 1 d . . . . .
H00R H 0.352499 0.741775 0.807521 0.028 Uiso 1 1 calc R . . . .
C18 C -0.0208(4) 0.0395(3) 0.3558(4) 0.0285(8) Uani 1 1 d . . . . .
H00N H 0.062599 0.004725 0.385136 0.043 Uiso 1 1 calc GR . . . .
H00P H -0.096277 -0.030012 0.285400 0.043 Uiso 1 1 calc GR . . . .
H00Q H -0.055845 0.087742 0.429016 0.043 Uiso 1 1 calc GR . . . .
C22 C 0.5675(4) 0.0882(3) 0.3529(4) 0.0287(8) Uani 1 1 d . . . . .
C14 C -0.0617(4) 0.1085(3) 0.1797(3) 0.0287(8) Uani 1 1 d . . . . .
H00U H -0.145483 0.046031 0.132539 0.034 Uiso 1 1 calc R . . . .
C20 C -0.0743(5) 0.3402(4) 0.7567(4) 0.0373(9) Uani 1 1 d . . . . .
C13 C -0.0235(4) 0.1798(4) 0.1229(4) 0.0312(8) Uani 1 1 d . . . . .
C17 C -0.1205(5) 0.1586(5) -0.0123(4) 0.0475(11) Uani 1 1 d . . . . .
H00S H -0.191995 0.214760 -0.000639 0.071 Uiso 1 1 calc GR . . . .
H00T H -0.168709 0.070118 -0.064785 0.071 Uiso 1 1 calc GR . . . .
H00V H -0.062074 0.177418 -0.057073 0.071 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.153(2) . ?
Te1 O2 2.174(2) . ?
Te1 C1 2.125(3) . ?
Te1 C2 2.126(3) . ?
O1 C21 1.291(4) . ?
O2 C19 1.288(4) . ?
F2 C22 1.333(4) . ?
O3 C21 1.214(4) . ?
O4 C19 1.207(4) . ?
F3 C22 1.316(4) . ?
F1 C22 1.344(4) . ?
F6 C20 1.300(5) . ?
F5 C20 1.344(5) . ?
C21 C22 1.524(5) . ?
C1 C7 1.402(4) . ?
C1 C3 1.400(5) . ?
F4 C20 1.282(5) . ?
C2 C15 1.407(4) . ?
C2 C11 1.399(5) . ?
C7 C6 1.389(5) . ?
C7 C10 1.515(5) . ?
C15 C18 1.510(5) . ?
C15 C14 1.392(5) . ?
C19 C20 1.538(5) . ?
C11 C16 1.509(5) . ?
C11 C12 1.392(5) . ?
C6 C5 1.391(5) . ?
C5 C9 1.505(5) . ?
C5 C4 1.385(5) . ?
C3 C8 1.505(4) . ?
C3 C4 1.394(4) . ?
C12 C13 1.378(5) . ?
C14 C13 1.388(6) . ?
C13 C17 1.518(5) . ?

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 O2 165.93(8) . . ?
C1 Te1 O1 86.23(10) . . ?
C1 Te1 O2 87.07(10) . . ?
C1 Te1 C2 111.35(12) . . ?
C2 Te1 O1 86.23(11) . . ?
C2 Te1 O2 84.71(11) . . ?
C21 O1 Te1 112.1(2) . . ?
C19 O2 Te1 112.1(2) . . ?
O1 C21 C22 113.1(3) . . ?
O3 C21 O1 127.7(3) . . ?
O3 C21 C22 119.0(3) . . ?
C7 C1 Te1 113.5(2) . . ?
C3 C1 Te1 124.1(2) . . ?
C3 C1 C7 122.2(3) . . ?
C15 C2 Te1 113.4(2) . . ?
C11 C2 Te1 124.4(2) . . ?
C11 C2 C15 121.9(3) . . ?
C1 C7 C10 123.7(3) . . ?
C6 C7 C1 117.7(3) . . ?
C6 C7 C10 118.5(3) . . ?
C2 C15 C18 123.6(3) . . ?
C14 C15 C2 117.6(3) . . ?
C14 C15 C18 118.7(3) . . ?
O2 C19 C20 112.6(3) . . ?
O4 C19 O2 127.4(3) . . ?
O4 C19 C20 119.9(3) . . ?
C2 C11 C16 125.3(3) . . ?
C12 C11 C2 116.9(3) . . ?
C12 C11 C16 117.7(3) . . ?
C7 C6 C5 121.9(3) . . ?
C6 C5 C9 121.3(3) . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 C9 120.3(3) . . ?
C1 C3 C8 125.8(3) . . ?
C4 C3 C1 117.1(3) . . ?
C4 C3 C8 117.1(3) . . ?
C13 C12 C11 123.0(3) . . ?
C5 C4 C3 122.5(3) . . ?
F2 C22 F1 106.3(3) . . ?
F2 C22 C21 111.9(3) . . ?
F3 C22 F2 108.6(3) . . ?
F3 C22 F1 105.8(3) . . ?
F3 C22 C21 114.6(3) . . ?
F1 C22 C21 109.1(3) . . ?
C13 C14 C15 121.9(3) . . ?
F6 C20 F5 104.4(4) . . ?
F6 C20 C19 113.7(3) . . ?
F5 C20 C19 109.0(3) . . ?
F4 C20 F6 111.6(4) . . ?
F4 C20 F5 104.4(4) . . ?
F4 C20 C19 112.9(4) . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 C17 121.6(4) . . ?
C14 C13 C17 120.1(4) . . ?

_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 2.137
_oxdiff_exptl_absorpt_empirical_full_min 0.606
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_191227-3
_database_code_depnum_ccdc_archive 'CCDC 2097122'
loop_
_audit_author_name
_audit_author_address
'Shinichi Koguchi'
;Tokai University
Japan
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2019-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C16 H10 F6 O4 Te)'
_chemical_formula_sum            'C64 H40 F24 O16 Te4'
_chemical_formula_weight         2031.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Te F'
_chemical_oxdiff_usercomment     Ph2TeOTFA2
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   19.5971(8)
_cell_length_b                   10.3078(2)
_cell_length_c                   19.7804(8)
_cell_angle_alpha                90
_cell_angle_beta                 117.086(5)
_cell_angle_gamma                90
_cell_volume                     3557.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15939
_cell_measurement_temperature    108
_cell_measurement_theta_max      29.4340
_cell_measurement_theta_min      2.8620
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.407
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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
_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_odcompleteness_completeness 97.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.068
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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) . ?

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) . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_210429-an2teoac2
_database_code_depnum_ccdc_archive 'CCDC 2097121'
loop_
_audit_author_name
_audit_author_address
'Shinichi Koguchi'
;Tokai University
Japan
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H20 O6 Te'
_chemical_formula_sum            'C18 H20 O6 Te'
_chemical_formula_weight         459.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H20 O6 Te1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4353(3)
_cell_length_b                   11.8064(4)
_cell_length_c                   16.9075(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.416(3)
_cell_angle_gamma                90
_cell_volume                     1846.18(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9288
_cell_measurement_temperature    112.3
_cell_measurement_theta_max      29.0790
_cell_measurement_theta_min      2.8510
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91957
_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_absorpt_special_details   ?
_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    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27628
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.330
_diffrn_reflns_theta_min         2.458
_diffrn_ambient_temperature      112.3
_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 0.895
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  77.00   0.50   15.64    --   -4.20  53.00  77.00   50
  2  ω    -85.00 -60.00   0.50   15.64    --   -4.20  53.00  77.00   50
  3  ω    -83.00  92.00   0.50   15.64    --    3.40  14.00 120.00  350
  4  ω    -13.00  22.00   0.50   15.64    --    3.40  40.00  30.00   70
  5  ω     27.00  60.00   0.50   15.64    --    3.40  40.00  30.00   66
  6  ω    -24.00   2.00   0.50   15.64    --    3.40  29.00-120.00   52
  7  ω     15.00  41.00   0.50   15.64    --    3.40  29.00-120.00   52
  8  ω    -71.00  20.00   0.50   15.64    --    3.40  40.00 -30.00  182
  9  ω    -21.00   4.00   0.50   15.64    --    3.40  53.00  77.00   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      0.0150749000
_diffrn_orient_matrix_UB_12      -0.0468152000
_diffrn_orient_matrix_UB_13      0.0265552000
_diffrn_orient_matrix_UB_21      0.0751691000
_diffrn_orient_matrix_UB_22      0.0102125000
_diffrn_orient_matrix_UB_23      0.0040330000
_diffrn_orient_matrix_UB_31      -0.0016032000
_diffrn_orient_matrix_UB_32      0.0362578000
_diffrn_orient_matrix_UB_33      0.0333198000
_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3840
_reflns_number_total             4525
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+2.7421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H),
 C00J(H00J), C00N(H00N)
2.b Idealised Me refined as rotating group:
 C00I(H00B,H00E,H00I), C00L(H00K,H00L,H00M), C00O(H00O,H00P,H00Q), C00P(H00R,
 H00S,H00T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49067(2) 0.39207(2) 0.11877(2) 0.01218(6) Uani 1 1 d . . . . .
O2 O 0.5761(2) 0.56239(18) 0.14400(12) 0.0163(4) Uani 1 1 d . . . . .
O1 O 0.3750(2) 0.23609(18) 0.11982(12) 0.0180(4) Uani 1 1 d . . . . .
O4 O 0.7174(2) 0.52523(19) 0.05608(13) 0.0209(5) Uani 1 1 d . . . . .
O5 O 0.9198(2) 0.27136(19) 0.43764(12) 0.0217(5) Uani 1 1 d . . . . .
O6 O -0.0336(2) 0.59917(19) 0.24045(13) 0.0198(4) Uani 1 1 d . . . . .
O3 O 0.5499(2) 0.1635(2) 0.06414(14) 0.0244(5) Uani 1 1 d . . . . .
C15 C 0.6694(3) 0.5917(3) 0.09974(17) 0.0152(6) Uani 1 1 d . . . . .
C2 C 0.3192(3) 0.4543(2) 0.16813(17) 0.0130(5) Uani 1 1 d . . . . .
C6 C 0.6763(3) 0.2558(3) 0.35675(18) 0.0167(6) Uani 1 1 d . . . . .
H00A H 0.642348 0.214244 0.397386 0.020 Uiso 1 1 calc R . . . .
C1 C 0.6321(3) 0.3442(2) 0.22508(17) 0.0141(6) Uani 1 1 d . . . . .
C9 C 0.1832(3) 0.4569(2) 0.11726(17) 0.0148(6) Uani 1 1 d . . . . .
H00C H 0.169999 0.425475 0.064591 0.018 Uiso 1 1 calc R . . . .
C3 C 0.7767(3) 0.3772(2) 0.23706(18) 0.0163(6) Uani 1 1 d . . . . .
H00D H 0.811148 0.418301 0.196372 0.020 Uiso 1 1 calc R . . . .
C17 C 0.4323(3) 0.1541(3) 0.08370(17) 0.0182(6) Uani 1 1 d . . . . .
C7 C 0.5830(3) 0.2821(3) 0.28431(17) 0.0158(6) Uani 1 1 d . . . . .
H5 H 0.485264 0.257539 0.275335 0.019 Uiso 1 1 calc R . . . .
C13 C 0.3386(3) 0.4994(3) 0.24532(18) 0.0172(6) Uani 1 1 d . . . . .
H00G H 0.431615 0.497827 0.279378 0.021 Uiso 1 1 calc R . . . .
C10 C 0.0675(3) 0.5057(3) 0.14400(17) 0.0158(6) Uani 1 1 d . . . . .
H00H H -0.025148 0.507959 0.109580 0.019 Uiso 1 1 calc R . . . .
C16 C 0.7132(3) 0.7147(3) 0.1062(2) 0.0229(7) Uani 1 1 d . . . . .
H00B H 0.631009 0.761863 0.081154 0.034 Uiso 1 1 calc GR . . . .
H00E H 0.793782 0.726828 0.078334 0.034 Uiso 1 1 calc GR . . . .
H00I H 0.743427 0.735473 0.163126 0.034 Uiso 1 1 calc GR . . . .
C12 C 0.2218(3) 0.5471(3) 0.27335(18) 0.0173(6) Uani 1 1 d . . . . .
H00J H 0.234189 0.575917 0.326724 0.021 Uiso 1 1 calc R . . . .
C11 C 0.0874(3) 0.5514(2) 0.22161(18) 0.0148(6) Uani 1 1 d . . . . .
C8 C 0.8698(4) 0.2175(3) 0.50268(18) 0.0241(7) Uani 1 1 d . . . . .
H00K H 0.829868 0.142921 0.485174 0.036 Uiso 1 1 calc GR . . . .
H00L H 0.794617 0.264162 0.518959 0.036 Uiso 1 1 calc GR . . . .
H00M H 0.950717 0.208398 0.548508 0.036 Uiso 1 1 calc GR . . . .
C5 C 0.8201(3) 0.2910(2) 0.36890(17) 0.0157(6) Uani 1 1 d . . . . .
C4 C 0.8702(3) 0.3497(3) 0.30867(19) 0.0179(6) Uani 1 1 d . . . . .
H00N H 0.968986 0.371224 0.316569 0.021 Uiso 1 1 calc R . . . .
C18 C 0.3398(4) 0.0500(3) 0.0680(2) 0.0289(8) Uani 1 1 d . . . . .
H00O H 0.317050 0.022796 0.118779 0.043 Uiso 1 1 calc GR . . . .
H00P H 0.391966 -0.009098 0.044691 0.043 Uiso 1 1 calc GR . . . .
H00Q H 0.249901 0.068270 0.030112 0.043 Uiso 1 1 calc GR . . . .
C14 C -0.0214(4) 0.6487(3) 0.3190(2) 0.0254(7) Uani 1 1 d . . . . .
H14 H 0.049517 0.710416 0.325401 0.038 Uiso 1 1 calc GR . . . .
H00S H 0.010332 0.590966 0.360343 0.038 Uiso 1 1 calc GR . . . .
H00T H -0.115553 0.678723 0.324945 0.038 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 2.177(2) . ?
Te1 O1 2.143(2) . ?
Te1 C2 2.095(3) . ?
Te1 C1 2.093(3) . ?
O2 C15 1.310(3) . ?
O1 C17 1.317(4) . ?
O4 C15 1.224(4) . ?
O5 C8 1.429(4) . ?
O5 C5 1.362(3) . ?
O6 C11 1.367(3) . ?
O6 C14 1.435(4) . ?
O3 C17 1.224(4) . ?
C15 C16 1.508(4) . ?
C2 C9 1.397(4) . ?
C2 C13 1.387(4) . ?
C6 C7 1.395(4) . ?
C6 C5 1.395(4) . ?
C1 C3 1.396(4) . ?
C1 C7 1.392(4) . ?
C9 C10 1.386(4) . ?
C3 C4 1.388(4) . ?
C17 C18 1.500(4) . ?
C13 C12 1.401(4) . ?
C10 C11 1.397(4) . ?
C12 C11 1.392(4) . ?
C5 C4 1.389(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 O2 164.12(8) . . ?
C2 Te1 O2 83.29(9) . . ?
C2 Te1 O1 82.16(9) . . ?
C1 Te1 O2 86.15(10) . . ?
C1 Te1 O1 89.99(10) . . ?
C1 Te1 C2 99.43(11) . . ?
C15 O2 Te1 113.40(18) . . ?
C17 O1 Te1 111.82(18) . . ?
C5 O5 C8 117.1(2) . . ?
C11 O6 C14 117.8(2) . . ?
O2 C15 C16 114.8(3) . . ?
O4 C15 O2 123.0(3) . . ?
O4 C15 C16 122.2(3) . . ?
C9 C2 Te1 116.8(2) . . ?
C13 C2 Te1 122.7(2) . . ?
C13 C2 C9 120.3(3) . . ?
C5 C6 C7 119.3(3) . . ?
C3 C1 Te1 119.2(2) . . ?
C7 C1 Te1 120.9(2) . . ?
C7 C1 C3 119.8(3) . . ?
C10 C9 C2 119.7(3) . . ?
C4 C3 C1 119.7(3) . . ?
O1 C17 C18 114.0(3) . . ?
O3 C17 O1 122.4(3) . . ?
O3 C17 C18 123.6(3) . . ?
C1 C7 C6 120.5(3) . . ?
C2 C13 C12 120.4(3) . . ?
C9 C10 C11 119.9(3) . . ?
C11 C12 C13 118.8(3) . . ?
O6 C11 C10 114.6(2) . . ?
O6 C11 C12 124.6(3) . . ?
C12 C11 C10 120.8(3) . . ?
O5 C5 C6 124.2(3) . . ?
O5 C5 C4 115.7(3) . . ?
C4 C5 C6 120.2(3) . . ?
C3 C4 C5 120.5(3) . . ?

_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 1.075
_oxdiff_exptl_absorpt_empirical_full_min 0.939
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_200902-ph2teocochph22-2
_database_code_depnum_ccdc_archive 'CCDC 2097124'
loop_
_audit_author_name
_audit_author_address
'Shinichi Koguchi'
;Tokai University
Japan
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2020-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 O4 Te'
_chemical_formula_sum            'C40 H32 O4 Te'
_chemical_formula_weight         704.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H32 O4 Te1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
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'

_cell_length_a                   28.4494(4)
_cell_length_b                   11.2159(2)
_cell_length_c                   20.2540(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.1360(10)
_cell_angle_gamma                90
_cell_volume                     6293.65(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31355
_cell_measurement_temperature    103
_cell_measurement_theta_max      29.6030
_cell_measurement_theta_min      2.1830
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.886
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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
_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_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.028
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_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
