# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc1yypj3
_database_code_depnum_ccdc_archive 'CCDC 1815996'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9NJ00347A 2019
loop_
_audit_author_name
_audit_author_address
'Yuri Torubaev'
'N.S. Kurnakov Institute of General and Inorganic Chemistry, Moscow, Russia'
_audit_update_record             
;
2018-01-10 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_audit_creation_date             2017-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_systematic        
'diphenyl ditelluride 1,2,4,5-tetrafluoro-3,6-diiodobenzene'
_chemical_formula_moiety         'C12 H10 Te2, C3 F2 I'
_chemical_formula_sum            'C15 H10 F2 I Te2'
_chemical_formula_weight         610.35
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Te -0.41596 1.76393 19.96440 19.01380 6.14487 2.52390 4.81742 0.42088 28.52840
70.84030 4.35200023651
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.2557(10)
_cell_length_b                   5.3985(4)
_cell_length_c                   23.3604(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.761(1)
_cell_angle_gamma                90
_cell_volume                     1623.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      31.90
_cell_measurement_theta_min      2.69
_exptl_absorpt_coefficient_mu    5.501
_exptl_absorpt_correction_T_max  0.6484
_exptl_absorpt_correction_T_min  0.3882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1050 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.5987.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.4966
_exptl_crystal_density_meas      .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1095.5284
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25826
_diffrn_reflns_theta_full        28.9985
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.78
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -18
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              -13
_reflns_number_gt                3863
_reflns_number_total             4321
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.7794
_refine_diff_density_min         -0.5474
_refine_diff_density_rms         0.1352
_refine_ls_d_res_high            0.7330
_refine_ls_d_res_low             7.3268
_refine_ls_goodness_of_fit_ref   1.0356
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     168
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.0356
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+1.2069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0433
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C11(H11), C10(H10), C9(H9),
 C8(H8)
2.b Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2)
;
_atom_sites_solution_primary     direct
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Te1 Te 1.087986(14) 0.98299(3) 0.107581(8) 0.02847(5) Uani 1.000000 .
Te2 Te 0.921633(13) 0.67547(3) 0.093006(7) 0.02540(5) Uani 1.000000 .
C1 C 1.20231(12) 0.6990(3) 0.12465(7) 0.0222(5) Uani 1.000000 .
C4 C 1.34902(13) 0.3212(3) 0.14514(9) 0.0400(7) Uani 1.000000 G
C3 C 1.33673(14) 0.4711(4) 0.19137(7) 0.0413(8) Uani 1.000000 G
C6 C 1.21460(13) 0.5490(3) 0.07842(6) 0.0278(5) Uani 1.000000 G
C5 C 1.28795(15) 0.3601(3) 0.08866(8) 0.0375(7) Uani 1.000000 G
C7 C 0.91084(19) 0.6342(4) 0.18177(11) 0.0221(5) Uani 1.000000 .
C11 C 0.9479(2) 0.4023(5) 0.27241(12) 0.0309(6) Uani 1.000000 .
C8 C 0.8553(2) 0.8041(5) 0.20661(11) 0.0251(5) Uani 1.000000 .
C2 C 1.26338(14) 0.6600(3) 0.18113(6) 0.0319(6) Uani 1.000000 G
C9 C 0.8471(2) 0.7731(5) 0.26448(11) 0.0276(5) Uani 1.000000 .
C10 C 0.8934(2) 0.5733(5) 0.29711(11) 0.0257(5) Uani 1.000000 .
C12 C 0.9576(2) 0.4330(5) 0.21510(12) 0.0297(6) Uani 1.000000 .
I1 I 0.716113(12) 0.11582(3) 0.050592(7) 0.02406(5) Uani 1.000000 .
F4 F 0.61833(12) 0.5630(3) 0.11099(6) 0.0301(3) Uani 1.000000 .
F1 F 0.54547(13) 0.1434(3) -0.07197(7) 0.0310(3) Uani 1.000000 .
C14 C 0.5244(2) 0.3202(4) -0.03584(11) 0.0227(5) Uani 1.000000 .
C13 C 0.58651(19) 0.3454(4) 0.02055(11) 0.0222(5) Uani 1.000000 .
C18 C 0.5605(2) 0.5283(5) 0.05595(11) 0.0232(5) Uani 1.000000 .
H2 H 1.25516(14) 0.7604(3) 0.21206(6) 0.0383(7) Uiso 1.000000 R
H3 H 1.37759(14) 0.4451(4) 0.22916(7) 0.0495(9) Uiso 1.000000 R
H4 H 1.39810(13) 0.1948(3) 0.15199(9) 0.0480(9) Uiso 1.000000 R
H5 H 1.29617(15) 0.2598(3) 0.05772(8) 0.0450(8) Uiso 1.000000 R
H6 H 1.17374(13) 0.5751(3) 0.04063(6) 0.0334(7) Uiso 1.000000 R
H12 H 0.9953(2) 0.3190(5) 0.19882(12) 0.0356(7) Uiso 1.000000 R
H11 H 0.9782(2) 0.2661(5) 0.29429(12) 0.0371(7) Uiso 1.000000 R
H10 H 0.8880(2) 0.5537(5) 0.33582(11) 0.0308(6) Uiso 1.000000 R
H9 H 0.8103(2) 0.8877(5) 0.28120(11) 0.0331(7) Uiso 1.000000 R
H8 H 0.8235(2) 0.9385(5) 0.18463(11) 0.0301(6) Uiso 1.000000 R


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 Te2 2.7161(3) . ?
Te1 C1 2.1257(12) . ?
Te2 C7 2.124(3) . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C4 C3 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C3 C2 1.3900 . ?
C3 H3 0.9300 . ?
C6 C5 1.3900 . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C7 C8 1.387(4) . ?
C7 C12 1.393(4) . ?
C11 C10 1.380(4) . ?
C11 C12 1.385(4) . ?
C11 H11 0.9300 . ?
C8 C9 1.391(4) . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
I1 C13 2.099(2) . ?
F4 C18 1.344(3) . ?
F1 C14 1.346(3) . ?
C14 C13 1.384(3) . ?
C14 C18 1.381(4) 3_665 ?
C13 C18 1.383(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
C1 Te1 Te2 95.97(5) . . ?
C7 Te2 Te1 100.54(6) . . ?
C6 C1 Te1 119.0 . . ?
C2 C1 Te1 121.0 . . ?
C2 C1 C6 120.0 . . ?
C5 C4 C3 120.0 . . ?
H4 C4 C3 120.00(6) . . ?
H4 C4 C5 120.00(6) . . ?
C2 C3 C4 120.0 . . ?
H3 C3 C4 120.00(6) . . ?
H3 C3 C2 120.00(6) . . ?
C5 C6 C1 120.0 . . ?
H6 C6 C1 120.00(6) . . ?
H6 C6 C5 120.00(6) . . ?
C6 C5 C4 120.0 . . ?
H5 C5 C4 120.00(6) . . ?
H5 C5 C6 120.00(6) . . ?
C8 C7 Te2 120.32(18) . . ?
C12 C7 Te2 120.22(19) . . ?
C12 C7 C8 119.4(2) . . ?
C12 C11 C10 120.1(2) . . ?
H11 C11 C10 119.94(16) . . ?
H11 C11 C12 119.94(16) . . ?
C9 C8 C7 119.9(2) . . ?
H8 C8 C7 120.05(15) . . ?
H8 C8 C9 120.05(15) . . ?
C3 C2 C1 120.0 . . ?
H2 C2 C1 120.00(6) . . ?
H2 C2 C3 120.00(6) . . ?
C10 C9 C8 120.3(2) . . ?
H9 C9 C8 119.85(15) . . ?
H9 C9 C10 119.85(16) . . ?
C9 C10 C11 120.1(3) . . ?
H10 C10 C11 119.97(16) . . ?
H10 C10 C9 119.97(16) . . ?
C11 C12 C7 120.2(2) . . ?
H12 C12 C7 119.91(16) . . ?
H12 C12 C11 119.91(16) . . ?
C13 C14 F1 120.1(2) . . ?
C18 C14 F1 118.7(2) 3_665 . ?
C18 C14 C13 121.2(2) 3_665 . ?
C14 C13 I1 120.94(19) . . ?
C18 C13 I1 121.46(17) . . ?
C18 C13 C14 117.6(2) . . ?
C14 C18 F4 118.4(2) 3_665 . ?
C13 C18 F4 120.3(2) . . ?
C13 C18 C14 121.2(2) . 3_665 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_ditfb_ph2te2_22x_0m
_database_code_depnum_ccdc_archive 'CCDC 2091296'
loop_
_audit_author_name
_audit_author_address
'Yury Torubaev'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_audit_creation_date             2021-06-21
_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        
'diphenylditelluride 1,4-diiodo-tetrafluorobenzene'
_chemical_formula_moiety         'C12 H10 Te2, C6 F4 I2'
_chemical_formula_sum            'C18 H10 F4 I2 Te2'
_chemical_formula_weight         811.26
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   6.8200(4)
_cell_length_b                   8.6628(5)
_cell_length_c                   33.6106(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.684(2)
_cell_angle_gamma                90
_cell_volume                     1983.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.581
_exptl_absorpt_coefficient_mu    6.090
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1218 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.6951.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            20926
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.427
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                1987
_reflns_number_total             2124
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.915
_refine_diff_density_min         -2.190
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.384
_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)+71.2623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0879
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
;
_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
Te1 Te 0.19288(7) 1.05212(6) 0.25992(2) 0.01340(13) Uani 1 1 d . . . . .
I1 I 0.73778(8) 0.44595(6) 0.43175(2) 0.01618(14) Uani 1 1 d . . . . .
F1 F 0.7379(7) 0.8112(5) 0.42074(13) 0.0149(10) Uani 1 1 d . . . . .
F2 F 0.7470(8) 1.0450(6) 0.47267(14) 0.0210(11) Uani 1 1 d . . . . .
C1 C 0.2029(12) 0.8826(9) 0.3060(2) 0.0126(15) Uani 1 1 d . . . . .
C2 C 0.0370(12) 0.8193(9) 0.3222(2) 0.0121(15) Uani 1 1 d . . . . .
H2 H -0.090117 0.853624 0.313399 0.015 Uiso 1 1 calc R . . . .
C3 C 0.0580(13) 0.7058(9) 0.3511(2) 0.0170(17) Uani 1 1 d . . . . .
H3 H -0.055310 0.660991 0.361824 0.020 Uiso 1 1 calc R . . . .
C4 C 0.2459(14) 0.6566(10) 0.3649(2) 0.0196(18) Uani 1 1 d . . . . .
H4 H 0.259600 0.580167 0.385098 0.024 Uiso 1 1 calc R . . . .
C5 C 0.4096(13) 0.7197(10) 0.3488(2) 0.0191(18) Uani 1 1 d . . . . .
H5 H 0.536656 0.685957 0.357814 0.023 Uiso 1 1 calc R . . . .
C6 C 0.3899(12) 0.8336(9) 0.3193(2) 0.0134(15) Uani 1 1 d . . . . .
H6 H 0.503240 0.877304 0.308346 0.016 Uiso 1 1 calc R . . . .
C7 C 0.7468(11) 0.6271(9) 0.4728(2) 0.0123(15) Uani 1 1 d . . . . .
C8 C 0.7430(11) 0.7795(9) 0.4601(2) 0.0117(15) Uani 1 1 d . . . . .
C9 C 0.7490(11) 0.8997(9) 0.4868(2) 0.0112(15) 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 Te1 2.6838(10) 2 ?
Te1 C1 2.133(8) . ?
I1 C7 2.088(8) . ?
F1 C8 1.349(9) . ?
F2 C9 1.345(9) . ?
C1 C2 1.391(11) . ?
C1 C6 1.398(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(11) . ?
C7 C9 1.379(11) 7_666 ?
C8 C9 1.375(11) . ?

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
C1 Te1 Te1 100.3(2) . 2 ?
C2 C1 Te1 123.8(6) . . ?
C2 C1 C6 120.2(7) . . ?
C6 C1 Te1 116.0(6) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(8) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(8) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(8) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.7(8) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 I1 120.8(6) . . ?
C9 C7 I1 121.5(6) 7_666 . ?
C9 C7 C8 117.6(7) 7_666 . ?
F1 C8 C7 119.7(7) . . ?
F1 C8 C9 119.0(7) . . ?
C9 C8 C7 121.3(7) . . ?
F2 C9 C7 120.3(7) . 7_666 ?
F2 C9 C8 118.6(7) . . ?
C8 C9 C7 121.0(7) . 7_666 ?

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
Te1 C1 C2 C3 177.9(6) . . . . ?
Te1 C1 C6 C5 -178.5(6) . . . . ?
I1 C7 C8 F1 -1.5(10) . . . . ?
I1 C7 C8 C9 -180.0(6) . . . . ?
F1 C8 C9 F2 0.9(11) . . . . ?
F1 C8 C9 C7 179.6(7) . . . 7_666 ?
C1 C2 C3 C4 1.3(12) . . . . ?
C2 C1 C6 C5 0.4(12) . . . . ?
C2 C3 C4 C5 -1.2(12) . . . . ?
C3 C4 C5 C6 0.7(12) . . . . ?
C4 C5 C6 C1 -0.3(12) . . . . ?
C6 C1 C2 C3 -0.9(11) . . . . ?
C7 C8 C9 F2 179.3(7) . . . . ?
C7 C8 C9 C7 -2.0(13) . . . 7_666 ?
C9 C7 C8 F1 -179.7(7) 7_666 . . . ?
C9 C7 C8 C9 1.9(13) 7_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
