# Electronic Supplementary Material (ESI) for ChemComm.
# 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_dw08_a
_database_code_depnum_ccdc_archive 'CCDC 2184677'
loop_
_audit_author_name
_audit_author_address
'Kurt F. Hoffmann'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2022-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
k.hoffmann@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 F4 O Te'
_chemical_formula_sum            'C6 H6 F4 O Te'
_chemical_formula_weight         297.71
_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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.5805(4)
_cell_length_b                   17.5759(8)
_cell_length_c                   21.6097(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3259.0(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    102.0
_cell_measurement_theta_max      28.282
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.376
_exptl_absorpt_coefficient_mu    3.668
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5762
_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 0.0649 after correction. The Ratio of minimum to maximum transmission is 0.7727. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         1.885
_diffrn_ambient_temperature      102.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3492
_reflns_number_total             4052
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.536
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0092P)²+7.4812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0453
_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:
 C8(H8), C2(H2), C5(H5), C3(H3), C4(H4), C6(H6), C11(H11), C10(H10), C9(H9),
 C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_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 0.64381(2) 0.34004(2) 0.34455(2) 0.01234(5) Uani 1 1 d . . . . .
Te2 Te 0.56652(2) 0.55238(2) 0.15214(2) 0.01314(5) Uani 1 1 d . . . . .
F4 F 0.6699(2) 0.27039(10) 0.27997(8) 0.0193(4) Uani 1 1 d . . . . .
F3 F 0.5831(2) 0.40471(11) 0.40867(8) 0.0231(4) Uani 1 1 d . . . . .
F6 F 0.7655(2) 0.53751(11) 0.18256(9) 0.0222(4) Uani 1 1 d . . . . .
F7 F 0.6119(2) 0.47463(11) 0.09593(9) 0.0230(4) Uani 1 1 d . . . . .
F2 F 0.4488(2) 0.35805(11) 0.31052(8) 0.0202(4) Uani 1 1 d . . . . .
F1 F 0.5421(2) 0.26242(11) 0.38805(8) 0.0227(4) Uani 1 1 d . . . . .
F8 F 0.5570(2) 0.63322(10) 0.20786(9) 0.0232(4) Uani 1 1 d . . . . .
F5 F 0.6646(2) 0.61803(11) 0.09596(9) 0.0246(4) Uani 1 1 d . . . . .
O1 O 0.7193(3) 0.42135(13) 0.29525(10) 0.0169(5) Uani 1 1 d . . . . .
O2 O 0.5111(3) 0.48261(13) 0.21540(10) 0.0185(5) Uani 1 1 d . . . . .
C1 C 0.8603(3) 0.31629(17) 0.38245(13) 0.0134(6) Uani 1 1 d . . . . .
C7 C 0.3458(3) 0.57167(17) 0.11576(13) 0.0135(6) Uani 1 1 d . . . . .
C8 C 0.2308(3) 0.59866(17) 0.15532(15) 0.0174(6) Uani 1 1 d . . . . .
H8 H 0.253200 0.609723 0.197428 0.021 Uiso 1 1 calc R . . . .
C2 C 0.9805(3) 0.29903(17) 0.34233(14) 0.0169(6) Uani 1 1 d . . . . .
H2 H 0.963784 0.297430 0.298892 0.020 Uiso 1 1 calc R . . . .
C5 C 1.0257(4) 0.30219(18) 0.47036(14) 0.0197(6) Uani 1 1 d . . . . .
H5 H 1.042126 0.302460 0.513833 0.024 Uiso 1 1 calc R . . . .
C3 C 1.1267(4) 0.28408(18) 0.36726(15) 0.0191(6) Uani 1 1 d . . . . .
H3 H 1.211820 0.272743 0.340707 0.023 Uiso 1 1 calc R . . . .
C4 C 1.1483(4) 0.28570(18) 0.43065(15) 0.0206(7) Uani 1 1 d . . . . .
H4 H 1.248613 0.275378 0.447281 0.025 Uiso 1 1 calc R . . . .
C6 C 0.8792(4) 0.31826(17) 0.44657(14) 0.0172(6) Uani 1 1 d . . . . .
H6 H 0.794437 0.330236 0.473105 0.021 Uiso 1 1 calc R . . . .
C11 C 0.1689(4) 0.5677(2) 0.03072(16) 0.0240(7) Uani 1 1 d . . . . .
H11 H 0.146798 0.557655 -0.011573 0.029 Uiso 1 1 calc R . . . .
C10 C 0.0523(4) 0.59438(19) 0.06966(17) 0.0247(7) Uani 1 1 d . . . . .
H10 H -0.049389 0.602717 0.053668 0.030 Uiso 1 1 calc R . . . .
C9 C 0.0823(4) 0.60897(18) 0.13141(16) 0.0217(7) Uani 1 1 d . . . . .
H9 H 0.000645 0.626148 0.157610 0.026 Uiso 1 1 calc R . . . .
C12 C 0.3182(4) 0.55572(19) 0.05387(14) 0.0190(6) Uani 1 1 d . . . . .
H12 H 0.399149 0.537109 0.027964 0.023 Uiso 1 1 calc R . . . .
H1 H 0.659(4) 0.437(2) 0.2745(17) 0.015(10) Uiso 1 1 d . . . . .
H2A H 0.431(5) 0.468(2) 0.2134(18) 0.027(11) Uiso 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 F4 1.8698(18) . ?
Te1 F3 1.8664(18) . ?
Te1 F2 1.8548(17) . ?
Te1 F1 1.8726(18) . ?
Te1 O1 1.897(2) . ?
Te1 C1 2.072(3) . ?
Te2 F6 1.8481(17) . ?
Te2 F7 1.8694(19) . ?
Te2 F8 1.8642(18) . ?
Te2 F5 1.8743(18) . ?
Te2 O2 1.897(2) . ?
Te2 C7 2.078(3) . ?
O1 H1 0.74(4) . ?
O2 H2A 0.74(4) . ?
C1 C2 1.381(4) . ?
C1 C6 1.396(4) . ?
C7 C8 1.389(4) . ?
C7 C12 1.387(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(5) . ?
C5 C6 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.389(5) . ?
C11 C12 1.391(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.383(5) . ?
C9 H9 0.9500 . ?
C12 H12 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
F4 Te1 F1 87.33(8) . . ?
F4 Te1 O1 91.90(9) . . ?
F4 Te1 C1 93.20(10) . . ?
F3 Te1 F4 170.48(8) . . ?
F3 Te1 F1 86.61(9) . . ?
F3 Te1 O1 93.07(9) . . ?
F3 Te1 C1 94.56(10) . . ?
F2 Te1 F4 85.63(8) . . ?
F2 Te1 F3 86.48(8) . . ?
F2 Te1 F1 84.42(8) . . ?
F2 Te1 O1 87.53(9) . . ?
F2 Te1 C1 178.20(10) . . ?
F1 Te1 O1 171.95(9) . . ?
F1 Te1 C1 94.17(10) . . ?
O1 Te1 C1 93.88(11) . . ?
F6 Te2 F7 86.30(8) . . ?
F6 Te2 F8 85.32(9) . . ?
F6 Te2 F5 84.42(8) . . ?
F6 Te2 O2 83.34(9) . . ?
F6 Te2 C7 178.06(10) . . ?
F7 Te2 F5 86.31(9) . . ?
F7 Te2 O2 92.75(9) . . ?
F7 Te2 C7 93.61(10) . . ?
F8 Te2 F7 170.40(9) . . ?
F8 Te2 F5 88.21(9) . . ?
F8 Te2 O2 90.93(9) . . ?
F8 Te2 C7 94.60(10) . . ?
F5 Te2 O2 167.76(9) . . ?
F5 Te2 C7 93.64(10) . . ?
O2 Te2 C7 98.60(10) . . ?
Te1 O1 H1 112(3) . . ?
Te2 O2 H2A 115(3) . . ?
C2 C1 Te1 117.7(2) . . ?
C2 C1 C6 122.8(3) . . ?
C6 C1 Te1 119.5(2) . . ?
C8 C7 Te2 118.0(2) . . ?
C12 C7 Te2 119.2(2) . . ?
C12 C7 C8 122.8(3) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 117.9(3) . . ?
C9 C8 H8 121.0 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C1 C6 H6 121.0 . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 H6 121.0 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.6 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C7 C12 C11 118.3(3) . . ?
C7 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?

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 179.1(2) . . . . ?
Te1 C1 C6 C5 -179.9(2) . . . . ?
Te2 C7 C8 C9 -177.8(2) . . . . ?
Te2 C7 C12 C11 178.8(2) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C8 C7 C12 C11 0.3(5) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C6 C1 C2 C3 -0.9(5) . . . . ?
C6 C5 C4 C3 -0.8(5) . . . . ?
C11 C10 C9 C8 1.4(5) . . . . ?
C10 C11 C12 C7 -0.5(5) . . . . ?
C12 C7 C8 C9 0.8(5) . . . . ?
C12 C11 C10 C9 -0.3(5) . . . . ?

_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_run_p21c_2_a
_database_code_depnum_ccdc_archive 'CCDC 2184734'
loop_
_audit_author_name
_audit_author_address
'Wiesner A.'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
anja.wiesner@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H3 F13 K N O Te'
_chemical_formula_sum            'C14 H3 F13 K N O Te'
_chemical_formula_weight         614.87
_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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   10.7027(5)
_cell_length_b                   7.5755(3)
_cell_length_c                   21.8142(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.479(2)
_cell_angle_gamma                90
_cell_volume                     1757.36(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.831
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.557
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1196 before and 0.0409 after correction.
The Ratio of minimum to maximum transmission is 0.7590.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38987
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.527
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3878
_reflns_number_total             4006
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0143
_refine_ls_restrained_S_all      1.111
_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)+(0.0174P)²+1.0783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0384
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_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 0.33967(2) 0.26034(2) 0.59741(2) 0.01359(4) Uani 1 1 d . . . . .
K1 K 0.53190(3) 0.28885(4) 0.44441(2) 0.02024(7) Uani 1 1 d . . . . .
F1 F 0.25781(8) 0.14570(12) 0.65994(4) 0.02011(18) Uani 1 1 d . . . . .
F2 F 0.36355(8) 0.02603(11) 0.56834(4) 0.01927(17) Uani 1 1 d . . . . .
F3 F 0.30298(8) 0.47500(11) 0.63650(4) 0.02049(18) Uani 1 1 d . . . . .
F4 F 0.22982(9) 0.14292(13) 0.45981(4) 0.0255(2) Uani 1 1 d . . . . .
F5 F 0.00040(10) 0.14627(15) 0.39721(5) 0.0350(2) Uani 1 1 d . . . . .
F6 F -0.19928(10) 0.26604(14) 0.45143(6) 0.0355(3) Uani 1 1 d . . . . .
F7 F -0.16800(9) 0.38041(15) 0.57001(5) 0.0341(2) Uani 1 1 d . . . . .
F8 F 0.05831(9) 0.37368(14) 0.63461(4) 0.0286(2) Uani 1 1 d . . . . .
F9 F 0.40415(9) 0.34715(12) 0.74501(4) 0.02238(18) Uani 1 1 d . . . . .
F10 F 0.61270(9) 0.31911(13) 0.82253(4) 0.0260(2) Uani 1 1 d . . . . .
F11 F 0.82944(9) 0.19858(15) 0.78177(5) 0.0314(2) Uani 1 1 d . . . . .
F12 F 0.82979(9) 0.09362(15) 0.66329(5) 0.0322(2) Uani 1 1 d . . . . .
F13 F 0.61891(9) 0.11478(13) 0.58417(4) 0.0262(2) Uani 1 1 d . . . . .
O1 O 0.41388(10) 0.36941(14) 0.53779(5) 0.0190(2) Uani 1 1 d . . . . .
N1 N 0.33627(15) 0.3710(2) 0.35289(7) 0.0349(4) Uani 1 1 d . . . . .
C1 C 0.15415(14) 0.25895(18) 0.54970(7) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.13430(14) 0.2028(2) 0.48882(7) 0.0193(3) Uani 1 1 d . . . . .
C3 C 0.01666(16) 0.2032(2) 0.45559(8) 0.0235(3) Uani 1 1 d . . . . .
C4 C -0.08555(15) 0.2627(2) 0.48324(9) 0.0251(3) Uani 1 1 d . . . . .
C5 C -0.06914(14) 0.3197(2) 0.54357(8) 0.0243(3) Uani 1 1 d . . . . .
C6 C 0.04910(14) 0.3166(2) 0.57639(7) 0.0209(3) Uani 1 1 d . . . . .
C7 C 0.50307(14) 0.23117(18) 0.66153(7) 0.0169(3) Uani 1 1 d . . . . .
C8 C 0.50610(14) 0.28199(19) 0.72294(7) 0.0177(3) Uani 1 1 d . . . . .
C9 C 0.61432(16) 0.27055(19) 0.76379(7) 0.0201(3) Uani 1 1 d . . . . .
C10 C 0.72377(15) 0.2084(2) 0.74340(8) 0.0228(3) Uani 1 1 d . . . . .
C11 C 0.72354(14) 0.1564(2) 0.68268(8) 0.0227(3) Uani 1 1 d . . . . .
C12 C 0.61424(14) 0.1682(2) 0.64266(7) 0.0195(3) Uani 1 1 d . . . . .
C13 C 0.24405(16) 0.3649(2) 0.32186(8) 0.0279(3) Uani 1 1 d . . . . .
C14 C 0.12539(17) 0.3566(3) 0.28184(9) 0.0363(4) Uani 1 1 d . . . . .
H14A H 0.141118 0.375637 0.238940 0.054 Uiso 1 1 calc R U . . .
H14B H 0.068449 0.448259 0.294002 0.054 Uiso 1 1 calc R U . . .
H14C H 0.086893 0.240330 0.285690 0.054 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
Te1 K1 3.8299(4) 3_666 ?
Te1 K1 4.1193(4) . ?
Te1 F1 1.9111(8) . ?
Te1 F2 1.9117(8) . ?
Te1 F3 1.8977(8) . ?
Te1 O1 1.7995(10) . ?
Te1 C1 2.1353(15) . ?
Te1 C7 2.1240(15) . ?
K1 K1 4.1179(6) 3_666 ?
K1 F2 2.6627(9) 3_656 ?
K1 F3 3.1848(10) 3_666 ?
K1 F6 2.8691(11) 1_655 ?
K1 F10 3.0007(10) 4_565 ?
K1 F13 3.3556(10) . ?
K1 O1 2.5881(11) . ?
K1 O1 2.6719(11) 3_666 ?
K1 N1 2.7953(16) . ?
F4 C2 1.3407(17) . ?
F5 C3 1.3370(19) . ?
F6 C4 1.3316(19) . ?
F7 C5 1.3423(18) . ?
F8 C6 1.3347(18) . ?
F9 C8 1.3360(17) . ?
F10 C9 1.3351(18) . ?
F11 C10 1.3310(18) . ?
F12 C11 1.3443(18) . ?
F13 C12 1.3449(17) . ?
N1 C13 1.133(2) . ?
C1 C2 1.388(2) . ?
C1 C6 1.393(2) . ?
C2 C3 1.380(2) . ?
C3 C4 1.383(2) . ?
C4 C5 1.377(3) . ?
C5 C6 1.382(2) . ?
C7 C8 1.391(2) . ?
C7 C12 1.387(2) . ?
C8 C9 1.382(2) . ?
C9 C10 1.382(2) . ?
C10 C11 1.381(2) . ?
C11 C12 1.381(2) . ?
C13 C14 1.459(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
K1 Te1 K1 62.275(8) 3_666 . ?
F1 Te1 K1 141.35(3) . 3_666 ?
F1 Te1 K1 155.96(3) . . ?
F1 Te1 F2 84.49(4) . . ?
F1 Te1 C1 82.51(5) . . ?
F1 Te1 C7 83.82(5) . . ?
F2 Te1 K1 133.15(3) . 3_666 ?
F2 Te1 K1 71.47(3) . . ?
F2 Te1 C1 89.17(5) . . ?
F2 Te1 C7 89.48(5) . . ?
F3 Te1 K1 56.01(3) . 3_666 ?
F3 Te1 K1 117.83(3) . . ?
F3 Te1 F1 86.21(4) . . ?
F3 Te1 F2 170.70(4) . . ?
F3 Te1 C1 89.72(5) . . ?
F3 Te1 C7 89.43(5) . . ?
O1 Te1 K1 24.33(3) . . ?
O1 Te1 K1 38.64(3) . 3_666 ?
O1 Te1 F1 178.91(4) . . ?
O1 Te1 F2 95.75(4) . . ?
O1 Te1 F3 93.55(4) . . ?
O1 Te1 C1 96.43(5) . . ?
O1 Te1 C7 97.24(5) . . ?
C1 Te1 K1 103.14(4) . 3_666 ?
C1 Te1 K1 97.32(4) . . ?
C7 Te1 K1 95.14(4) . . ?
C7 Te1 K1 87.63(4) . 3_666 ?
C7 Te1 C1 166.33(6) . . ?
Te1 K1 Te1 117.725(8) 3_666 . ?
Te1 K1 K1 62.311(9) 3_666 3_666 ?
K1 K1 Te1 55.413(8) 3_666 . ?
F2 K1 Te1 127.42(2) 3_656 3_666 ?
F2 K1 Te1 106.97(2) 3_656 . ?
F2 K1 K1 148.99(2) 3_656 3_666 ?
F2 K1 F3 100.33(3) 3_656 3_666 ?
F2 K1 F6 61.37(3) 3_656 1_655 ?
F2 K1 F10 59.79(3) 3_656 4_565 ?
F2 K1 F13 70.49(3) 3_656 . ?
F2 K1 O1 142.77(3) 3_656 3_666 ?
F2 K1 N1 114.50(4) 3_656 . ?
F3 K1 Te1 29.607(15) 3_666 3_666 ?
F3 K1 Te1 146.885(18) 3_666 . ?
F3 K1 K1 91.676(19) 3_666 3_666 ?
F3 K1 F13 127.57(3) 3_666 . ?
F6 K1 Te1 71.44(2) 1_655 3_666 ?
F6 K1 Te1 122.89(3) 1_655 . ?
F6 K1 K1 104.31(3) 1_655 3_666 ?
F6 K1 F3 56.47(3) 1_655 3_666 ?
F6 K1 F10 69.11(3) 1_655 4_565 ?
F6 K1 F13 75.76(3) 1_655 . ?
F10 K1 Te1 83.39(2) 4_565 3_666 ?
F10 K1 Te1 157.49(2) 4_565 . ?
F10 K1 K1 144.79(2) 4_565 3_666 ?
F10 K1 F3 55.15(2) 4_565 3_666 ?
F10 K1 F13 128.29(3) 4_565 . ?
F13 K1 Te1 119.77(2) . 3_666 ?
F13 K1 Te1 49.912(16) . . ?
F13 K1 K1 79.492(19) . 3_666 ?
O1 K1 Te1 24.87(2) 3_666 3_666 ?
O1 K1 Te1 101.38(2) . 3_666 ?
O1 K1 Te1 93.05(2) 3_666 . ?
O1 K1 Te1 16.65(2) . . ?
O1 K1 K1 37.75(2) 3_666 3_666 ?
O1 K1 K1 39.21(2) . 3_666 ?
O1 K1 F2 122.80(3) . 3_656 ?
O1 K1 F3 53.93(3) 3_666 3_666 ?
O1 K1 F3 130.87(3) . 3_666 ?
O1 K1 F6 123.21(4) . 1_655 ?
O1 K1 F6 81.41(3) 3_666 1_655 ?
O1 K1 F10 108.26(3) 3_666 4_565 ?
O1 K1 F10 167.61(3) . 4_565 ?
O1 K1 F13 102.43(3) 3_666 . ?
O1 K1 F13 59.18(3) . . ?
O1 K1 O1 76.96(4) . 3_666 ?
O1 K1 N1 91.20(4) 3_666 . ?
O1 K1 N1 96.71(4) . . ?
N1 K1 Te1 100.84(3) . . ?
N1 K1 Te1 83.77(4) . 3_666 ?
N1 K1 K1 95.00(4) . 3_666 ?
N1 K1 F3 84.08(4) . 3_666 ?
N1 K1 F6 135.84(4) . 1_655 ?
N1 K1 F10 72.27(4) . 4_565 ?
N1 K1 F13 147.68(4) . . ?
Te1 F2 K1 160.04(4) . 3_656 ?
Te1 F3 K1 94.38(3) . 3_666 ?
C4 F6 K1 151.78(12) . 1_455 ?
C9 F10 K1 144.25(9) . 4_566 ?
C12 F13 K1 135.03(9) . . ?
Te1 O1 K1 116.50(5) . 3_666 ?
Te1 O1 K1 139.03(5) . . ?
K1 O1 K1 103.04(4) . 3_666 ?
C13 N1 K1 161.69(15) . . ?
C2 C1 Te1 120.10(11) . . ?
C2 C1 C6 116.89(14) . . ?
C6 C1 Te1 123.00(12) . . ?
F4 C2 C1 120.85(13) . . ?
F4 C2 C3 116.86(14) . . ?
C3 C2 C1 122.29(14) . . ?
F5 C3 C2 120.84(15) . . ?
F5 C3 C4 119.74(15) . . ?
C2 C3 C4 119.42(15) . . ?
F6 C4 C3 120.04(17) . . ?
F6 C4 C5 120.16(16) . . ?
C5 C4 C3 119.81(15) . . ?
F7 C5 C4 119.77(15) . . ?
F7 C5 C6 120.21(15) . . ?
C4 C5 C6 120.02(15) . . ?
F8 C6 C1 121.51(14) . . ?
F8 C6 C5 116.90(13) . . ?
C5 C6 C1 121.58(15) . . ?
C8 C7 Te1 122.25(11) . . ?
C12 C7 Te1 120.70(11) . . ?
C12 C7 C8 116.97(14) . . ?
F9 C8 C7 121.21(14) . . ?
F9 C8 C9 116.75(13) . . ?
C9 C8 C7 122.04(14) . . ?
F10 C9 C8 120.05(14) . . ?
F10 C9 C10 120.40(14) . . ?
C10 C9 C8 119.54(14) . . ?
F11 C10 C9 120.50(15) . . ?
F11 C10 C11 119.78(15) . . ?
C11 C10 C9 119.72(14) . . ?
F12 C11 C10 119.50(14) . . ?
F12 C11 C12 120.67(14) . . ?
C12 C11 C10 119.83(14) . . ?
F13 C12 C7 120.67(13) . . ?
F13 C12 C11 117.43(13) . . ?
C11 C12 C7 121.90(14) . . ?
N1 C13 C14 179.9(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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 F4 2.4(2) . . . . ?
Te1 C1 C2 C3 -178.54(12) . . . . ?
Te1 C1 C6 F8 -1.3(2) . . . . ?
Te1 C1 C6 C5 177.76(12) . . . . ?
Te1 C7 C8 F9 2.1(2) . . . . ?
Te1 C7 C8 C9 -176.86(11) . . . . ?
Te1 C7 C12 F13 -3.9(2) . . . . ?
Te1 C7 C12 C11 176.63(12) . . . . ?
K1 Te1 F3 K1 -7.98(3) . . . 3_666 ?
K1 Te1 O1 K1 -163.44(12) . . . 3_666 ?
K1 Te1 O1 K1 163.44(12) 3_666 . . . ?
K1 F6 C4 C3 163.82(14) 1_455 . . . ?
K1 F6 C4 C5 -16.7(3) 1_455 . . . ?
K1 F10 C9 C8 76.0(2) 4_566 . . . ?
K1 F10 C9 C10 -103.90(18) 4_566 . . . ?
K1 F13 C12 C7 50.6(2) . . . . ?
K1 F13 C12 C11 -129.87(12) . . . . ?
F1 Te1 F3 K1 171.38(3) . . . 3_666 ?
F2 Te1 O1 K1 -3.73(8) . . . . ?
F2 Te1 O1 K1 -167.17(5) . . . 3_666 ?
F3 Te1 O1 K1 12.91(5) . . . 3_666 ?
F3 Te1 O1 K1 176.35(8) . . . . ?
F4 C2 C3 F5 -0.1(2) . . . . ?
F4 C2 C3 C4 179.67(14) . . . . ?
F5 C3 C4 F6 -1.1(2) . . . . ?
F5 C3 C4 C5 179.36(14) . . . . ?
F6 C4 C5 F7 -0.7(2) . . . . ?
F6 C4 C5 C6 -179.76(14) . . . . ?
F7 C5 C6 F8 0.9(2) . . . . ?
F7 C5 C6 C1 -178.20(14) . . . . ?
F9 C8 C9 F10 1.7(2) . . . . ?
F9 C8 C9 C10 -178.41(13) . . . . ?
F10 C9 C10 F11 -1.0(2) . . . . ?
F10 C9 C10 C11 179.15(14) . . . . ?
F11 C10 C11 F12 1.2(2) . . . . ?
F11 C10 C11 C12 -179.35(14) . . . . ?
F12 C11 C12 F13 0.0(2) . . . . ?
F12 C11 C12 C7 179.48(14) . . . . ?
O1 Te1 F3 K1 -9.68(4) . . . 3_666 ?
C1 Te1 F3 K1 -106.11(4) . . . 3_666 ?
C1 Te1 O1 K1 103.02(6) . . . 3_666 ?
C1 Te1 O1 K1 -93.54(8) . . . . ?
C1 C2 C3 F5 -179.19(14) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C2 C1 C6 F8 -179.79(14) . . . . ?
C2 C1 C6 C5 -0.7(2) . . . . ?
C2 C3 C4 F6 179.04(14) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C3 C4 C5 F7 178.79(14) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C4 C5 C6 F8 180.00(14) . . . . ?
C4 C5 C6 C1 0.9(2) . . . . ?
C6 C1 C2 F4 -179.06(13) . . . . ?
C6 C1 C2 C3 0.0(2) . . . . ?
C7 Te1 F3 K1 87.53(4) . . . 3_666 ?
C7 Te1 O1 K1 -76.96(6) . . . 3_666 ?
C7 Te1 O1 K1 86.47(9) . . . . ?
C7 C8 C9 F10 -179.31(13) . . . . ?
C7 C8 C9 C10 0.6(2) . . . . ?
C8 C7 C12 F13 179.36(13) . . . . ?
C8 C7 C12 C11 -0.1(2) . . . . ?
C8 C9 C10 F11 179.07(14) . . . . ?
C8 C9 C10 C11 -0.7(2) . . . . ?
C9 C10 C11 F12 -179.03(14) . . . . ?
C9 C10 C11 C12 0.5(2) . . . . ?
C10 C11 C12 F13 -179.54(14) . . . . ?
C10 C11 C12 C7 0.0(2) . . . . ?
C12 C7 C8 F9 178.81(13) . . . . ?
C12 C7 C8 C9 -0.1(2) . . . . ?

_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_p21_c
_database_code_depnum_ccdc_archive 'CCDC 2184735'
loop_
_audit_author_name
_audit_author_address
'Kurt F. Hoffmann'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_p21_c               
;
PROBLEM: Check Calcd Resid. Dens.  0.78Ang From Te1             3.08 eA-3
RESPONSE: Residual Density has been checked and is close to the heaviest atom Te1. Adding a disordered TeF4O group does not improve the refinement.
;
# Added during the CSD deposition process: Thursday 07 July 2022 05:21 PM
# end Validation Reply Form

_audit_creation_date             2022-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
k.hoffmann@fu-berlin.de
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H5 F4 O Te, C24 H20 P'
_chemical_formula_sum            'C30 H25 F4 O P Te'
_chemical_formula_weight         636.07
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   11.2055(3)
_cell_length_b                   14.9302(4)
_cell_length_c                   15.5064(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.2430(10)
_cell_angle_gamma                90
_cell_volume                     2502.96(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9610
_cell_measurement_temperature    299.0
_cell_measurement_theta_max      33.081
_cell_measurement_theta_min      2.876
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.0179
_exptl_absorpt_correction_T_min  0.0048
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1298 before and 0.0561 after correction. The Ratio of minimum to maximum transmission is 0.8926. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48355
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         1.927
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5691
_reflns_number_total             6204
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.976
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.067
_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)+(0.0328P)²+3.9651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0714
_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:
 C14(H14), C24(H24), C6(H6), C12(H12), C27(H27), C18(H18), C30(H30), C8(H8),
 C28(H28), C23(H23), C17(H17), C2(H2), C16(H16), C20(H20), C25(H25), C15(H15),
 C5(H5), C11(H11), C3(H3), C29(H29), C9(H9), C10(H10), C21(H21), C22(H22),
 C4(H4)
;
_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 0.01927(2) 0.42834(2) 0.28859(2) 0.01415(5) Uani 1 1 d . . . . .
P1 P 0.48601(5) 0.33857(4) 0.24580(3) 0.01135(11) Uani 1 1 d . . . . .
F4 F 0.19557(13) 0.43105(9) 0.31927(10) 0.0220(3) Uani 1 1 d . . . . .
F2 F 0.04110(15) 0.33330(10) 0.21219(9) 0.0245(3) Uani 1 1 d . . . . .
F1 F 0.02734(14) 0.49563(10) 0.18683(10) 0.0256(3) Uani 1 1 d . . . . .
F3 F -0.15148(14) 0.41577(10) 0.22942(10) 0.0259(3) Uani 1 1 d . . . . .
O1 O 0.00411(17) 0.52616(11) 0.35252(12) 0.0214(3) Uani 1 1 d . . . . .
C13 C 0.4028(2) 0.41207(14) 0.15908(14) 0.0131(4) Uani 1 1 d . . . . .
C26 C 0.5649(2) 0.41064(14) 0.33506(14) 0.0124(4) Uani 1 1 d . . . . .
C1 C 0.0100(2) 0.32923(14) 0.38314(14) 0.0132(4) Uani 1 1 d . . . . .
C7 C 0.3861(2) 0.26247(14) 0.28243(14) 0.0131(4) Uani 1 1 d . . . . .
C19 C 0.5925(2) 0.27051(14) 0.20603(14) 0.0136(4) Uani 1 1 d . . . . .
C14 C 0.2761(2) 0.40433(15) 0.12043(15) 0.0163(4) Uani 1 1 d . . . . .
H14 H 0.230806 0.359136 0.138433 0.020 Uiso 1 1 calc R . . . .
C24 C 0.6460(2) 0.19697(15) 0.25762(15) 0.0162(4) Uani 1 1 d . . . . .
H24 H 0.625959 0.184377 0.310876 0.019 Uiso 1 1 calc R . . . .
C6 C 0.0269(2) 0.35613(15) 0.47162(14) 0.0153(4) Uani 1 1 d . . . . .
H6 H 0.046432 0.415326 0.488086 0.018 Uiso 1 1 calc R . . . .
C12 C 0.3250(2) 0.19663(15) 0.22308(15) 0.0169(4) Uani 1 1 d . . . . .
H12 H 0.334003 0.194802 0.165166 0.020 Uiso 1 1 calc R . . . .
C27 C 0.6881(2) 0.39925(15) 0.38114(15) 0.0164(4) Uani 1 1 d . . . . .
H27 H 0.733602 0.351706 0.367506 0.020 Uiso 1 1 calc R . . . .
C18 C 0.4706(2) 0.48179(15) 0.13357(15) 0.0161(4) Uani 1 1 d . . . . .
H18 H 0.554669 0.487983 0.160830 0.019 Uiso 1 1 calc R . . . .
C30 C 0.6751(2) 0.53139(15) 0.46771(15) 0.0176(4) Uani 1 1 d . . . . .
H30 H 0.712516 0.571952 0.512133 0.021 Uiso 1 1 calc R . . . .
C8 C 0.3740(2) 0.26488(15) 0.36987(15) 0.0175(4) Uani 1 1 d . . . . .
H8 H 0.414376 0.308682 0.409553 0.021 Uiso 1 1 calc R . . . .
C28 C 0.7428(2) 0.46011(16) 0.44818(16) 0.0194(5) Uani 1 1 d . . . . .
H28 H 0.825037 0.452800 0.479899 0.023 Uiso 1 1 calc R . . . .
C23 C 0.7285(2) 0.14303(15) 0.22956(16) 0.0186(4) Uani 1 1 d . . . . .
H23 H 0.764374 0.094431 0.264315 0.022 Uiso 1 1 calc R . . . .
C17 C 0.4113(2) 0.54136(15) 0.06737(15) 0.0183(4) Uani 1 1 d . . . . .
H17 H 0.455761 0.587333 0.049848 0.022 Uiso 1 1 calc R . . . .
C2 C -0.0192(2) 0.24098(15) 0.35742(14) 0.0150(4) Uani 1 1 d . . . . .
H2 H -0.029356 0.223365 0.298401 0.018 Uiso 1 1 calc R . . . .
C16 C 0.2855(2) 0.53239(16) 0.02728(15) 0.0203(5) Uani 1 1 d . . . . .
H16 H 0.246482 0.571644 -0.017941 0.024 Uiso 1 1 calc R . . . .
C20 C 0.6213(2) 0.28838(15) 0.12552(15) 0.0189(4) Uani 1 1 d . . . . .
H20 H 0.585375 0.336852 0.090554 0.023 Uiso 1 1 calc R . . . .
C25 C 0.4956(2) 0.48213(15) 0.35564(14) 0.0153(4) Uani 1 1 d . . . . .
H25 H 0.412628 0.488728 0.325359 0.018 Uiso 1 1 calc R . . . .
C15 C 0.2177(2) 0.46533(16) 0.05423(16) 0.0201(5) Uani 1 1 d . . . . .
H15 H 0.133077 0.460852 0.028221 0.024 Uiso 1 1 calc R . . . .
C5 C 0.0141(2) 0.29357(16) 0.53500(15) 0.0173(4) Uani 1 1 d . . . . .
H5 H 0.026043 0.310660 0.594342 0.021 Uiso 1 1 calc R . . . .
C11 C 0.2512(2) 0.13410(16) 0.25016(16) 0.0201(5) Uani 1 1 d . . . . .
H11 H 0.209425 0.090952 0.210240 0.024 Uiso 1 1 calc R . . . .
C3 C -0.0330(2) 0.17944(15) 0.42162(15) 0.0182(4) Uani 1 1 d . . . . .
H3 H -0.053476 0.120342 0.405269 0.022 Uiso 1 1 calc R . . . .
C29 C 0.5519(2) 0.54268(15) 0.42144(15) 0.0167(4) Uani 1 1 d . . . . .
H29 H 0.507271 0.590910 0.434633 0.020 Uiso 1 1 calc R . . . .
C9 C 0.3011(2) 0.20126(17) 0.39678(17) 0.0231(5) Uani 1 1 d . . . . .
H9 H 0.293188 0.202160 0.454991 0.028 Uiso 1 1 calc R . . . .
C10 C 0.2397(2) 0.13601(16) 0.33727(17) 0.0209(5) Uani 1 1 d . . . . .
H10 H 0.190842 0.093648 0.355826 0.025 Uiso 1 1 calc R . . . .
C21 C 0.7040(2) 0.23326(16) 0.09800(17) 0.0229(5) Uani 1 1 d . . . . .
H21 H 0.723319 0.244996 0.044317 0.027 Uiso 1 1 calc R . . . .
C22 C 0.7583(2) 0.16080(16) 0.14975(17) 0.0201(5) Uani 1 1 d . . . . .
H22 H 0.814188 0.124436 0.131159 0.024 Uiso 1 1 calc R . . . .
C4 C -0.0164(2) 0.20573(16) 0.50971(15) 0.0179(4) Uani 1 1 d . . . . .
H4 H -0.025887 0.164164 0.552096 0.022 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 F4 1.9070(14) . ?
Te1 F2 1.9050(14) . ?
Te1 F1 1.8927(14) . ?
Te1 F3 1.9013(14) . ?
Te1 O1 1.7981(16) . ?
Te1 C1 2.105(2) . ?
P1 C13 1.795(2) . ?
P1 C26 1.792(2) . ?
P1 C7 1.789(2) . ?
P1 C19 1.795(2) . ?
C13 C14 1.394(3) . ?
C13 C18 1.405(3) . ?
C26 C27 1.388(3) . ?
C26 C25 1.405(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.390(3) . ?
C7 C12 1.397(3) . ?
C7 C8 1.398(3) . ?
C19 C24 1.397(3) . ?
C19 C20 1.395(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.380(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.390(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.384(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.395(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.389(3) . ?
C30 H30 0.9300 . ?
C30 C28 1.385(3) . ?
C30 C29 1.389(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(3) . ?
C28 H28 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.390(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.389(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.386(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C25 H25 0.9300 . ?
C25 C29 1.385(3) . ?
C15 H15 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.386(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.391(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C29 H29 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.393(4) . ?
C10 H10 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9300 . ?
C4 H4 0.9300 . ?

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
F4 Te1 C1 94.52(7) . . ?
F2 Te1 F4 82.94(7) . . ?
F2 Te1 C1 86.99(7) . . ?
F1 Te1 F4 85.60(6) . . ?
F1 Te1 F2 80.49(6) . . ?
F1 Te1 F3 84.99(6) . . ?
F1 Te1 C1 167.37(8) . . ?
F3 Te1 F4 165.37(7) . . ?
F3 Te1 F2 84.48(7) . . ?
F3 Te1 C1 92.24(7) . . ?
O1 Te1 F4 94.99(7) . . ?
O1 Te1 F2 173.74(7) . . ?
O1 Te1 F1 93.48(7) . . ?
O1 Te1 F3 96.73(8) . . ?
O1 Te1 C1 99.08(8) . . ?
C26 P1 C13 105.37(10) . . ?
C26 P1 C19 111.58(10) . . ?
C7 P1 C13 112.40(10) . . ?
C7 P1 C26 111.03(10) . . ?
C7 P1 C19 106.10(10) . . ?
C19 P1 C13 110.47(10) . . ?
C14 C13 P1 122.76(17) . . ?
C14 C13 C18 120.4(2) . . ?
C18 C13 P1 116.82(17) . . ?
C27 C26 P1 123.08(16) . . ?
C27 C26 C25 120.7(2) . . ?
C25 C26 P1 116.21(16) . . ?
C6 C1 Te1 117.66(16) . . ?
C2 C1 Te1 121.16(15) . . ?
C2 C1 C6 121.1(2) . . ?
C12 C7 P1 118.48(16) . . ?
C12 C7 C8 120.1(2) . . ?
C8 C7 P1 121.32(17) . . ?
C24 C19 P1 118.17(16) . . ?
C20 C19 P1 122.02(17) . . ?
C20 C19 C24 119.8(2) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 H6 120.3 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(2) . . ?
C28 C27 H27 120.5 . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.6(2) . . ?
C17 C18 H18 120.2 . . ?
C28 C30 H30 119.8 . . ?
C28 C30 C29 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
C27 C28 H28 119.8 . . ?
C30 C28 C27 120.3(2) . . ?
C30 C28 H28 119.8 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.3 . . ?
C26 C25 H25 120.3 . . ?
C29 C25 C26 119.4(2) . . ?
C29 C25 H25 120.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C30 C29 H29 120.0 . . ?
C25 C29 C30 120.0(2) . . ?
C25 C29 H29 120.0 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.7(2) . . ?
C22 C21 H21 119.6 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.5(2) . . ?
C21 C22 H22 120.3 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?

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 C6 C5 176.20(16) . . . . ?
Te1 C1 C2 C3 -175.35(17) . . . . ?
P1 C13 C14 C15 178.88(17) . . . . ?
P1 C13 C18 C17 -179.44(17) . . . . ?
P1 C26 C27 C28 178.32(18) . . . . ?
P1 C26 C25 C29 -177.41(17) . . . . ?
P1 C7 C12 C11 177.19(18) . . . . ?
P1 C7 C8 C9 -176.25(19) . . . . ?
P1 C19 C24 C23 -179.86(17) . . . . ?
P1 C19 C20 C21 -179.81(19) . . . . ?
C13 P1 C26 C27 -134.47(19) . . . . ?
C13 P1 C26 C25 44.18(19) . . . . ?
C13 P1 C7 C12 67.3(2) . . . . ?
C13 P1 C7 C8 -116.22(19) . . . . ?
C13 P1 C19 C24 -166.84(17) . . . . ?
C13 P1 C19 C20 12.3(2) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C13 C18 C17 C16 0.5(3) . . . . ?
C26 P1 C13 C14 -126.16(18) . . . . ?
C26 P1 C13 C18 51.12(19) . . . . ?
C26 P1 C7 C12 -174.91(17) . . . . ?
C26 P1 C7 C8 1.5(2) . . . . ?
C26 P1 C19 C24 76.29(19) . . . . ?
C26 P1 C19 C20 -104.5(2) . . . . ?
C26 C27 C28 C30 -0.7(3) . . . . ?
C26 C25 C29 C30 -1.4(3) . . . . ?
C1 C6 C5 C4 -0.7(3) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C7 P1 C13 C14 -5.1(2) . . . . ?
C7 P1 C13 C18 172.17(16) . . . . ?
C7 P1 C26 C27 103.59(19) . . . . ?
C7 P1 C26 C25 -77.77(18) . . . . ?
C7 P1 C19 C24 -44.8(2) . . . . ?
C7 P1 C19 C20 134.41(19) . . . . ?
C7 C12 C11 C10 -1.1(4) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C19 P1 C13 C14 113.19(19) . . . . ?
C19 P1 C13 C18 -69.53(19) . . . . ?
C19 P1 C26 C27 -14.5(2) . . . . ?
C19 P1 C26 C25 164.10(16) . . . . ?
C19 P1 C7 C12 -53.5(2) . . . . ?
C19 P1 C7 C8 122.93(19) . . . . ?
C19 C24 C23 C22 -0.5(3) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C14 C13 C18 C17 -2.1(3) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
C24 C23 C22 C21 -0.2(3) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
C6 C5 C4 C3 0.8(3) . . . . ?
C12 C7 C8 C9 0.1(3) . . . . ?
C12 C11 C10 C9 0.7(4) . . . . ?
C27 C26 C25 C29 1.3(3) . . . . ?
C18 C13 C14 C15 1.7(3) . . . . ?
C18 C17 C16 C15 1.4(3) . . . . ?
C8 C7 C12 C11 0.7(3) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C28 C30 C29 C25 0.4(3) . . . . ?
C17 C16 C15 C14 -1.8(4) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C20 C19 C24 C23 1.0(3) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C29 C30 C28 C27 0.6(4) . . . . ?

_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_run_pbca_2_a
_database_code_depnum_ccdc_archive 'CCDC 2184678'
loop_
_audit_author_name
_audit_author_address
'Kurt F. Hoffmann'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2022-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
k.hoffmann@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 F14 Te'
_chemical_formula_sum            'C12 F14 Te'
_chemical_formula_weight         537.72
_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'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.3375(12)
_cell_length_b                   8.8938(9)
_cell_length_c                   13.7471(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1386.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.358
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.458
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1009 before and 0.0462 after correction. The Ratio of minimum to maximum transmission is 0.7706. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0063
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            65822
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         3.466
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1368
_reflns_number_total             1403
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.354
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0138
_refine_ls_restrained_S_all      1.129
_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)+(0.0125P)²+1.3503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0337
_refine_ls_wR_factor_ref         0.0339
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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 1.000000 0.500000 0.01180(6) Uani 1 2 d S T P . .
F2 F 0.34000(8) 1.01258(10) 0.46992(8) 0.0194(2) Uani 1 1 d . . . . .
F1 F 0.52398(8) 0.88754(10) 0.38660(6) 0.01845(19) Uani 1 1 d . . . . .
F6 F 0.27191(9) 0.65863(11) 0.76244(7) 0.0233(2) Uani 1 1 d . . . . .
F5 F 0.41865(8) 0.41909(10) 0.73926(7) 0.0214(2) Uani 1 1 d . . . . .
F4 F 0.60081(8) 0.43327(10) 0.61371(8) 0.0238(2) Uani 1 1 d . . . . .
F7 F 0.30460(8) 0.90719(10) 0.65604(7) 0.0216(2) Uani 1 1 d . . . . .
F3 F 0.63561(9) 0.68129(11) 0.50567(7) 0.0220(2) Uani 1 1 d . . . . .
C6 C 0.37768(13) 0.79149(16) 0.64293(11) 0.0151(3) Uani 1 1 d . . . . .
C3 C 0.52838(14) 0.55105(18) 0.62287(12) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.47020(13) 0.80162(17) 0.57721(11) 0.0135(3) Uani 1 1 d . . . . .
C5 C 0.35980(13) 0.66414(17) 0.69827(11) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.54559(13) 0.67918(17) 0.56823(11) 0.0156(3) Uani 1 1 d . . . . .
C4 C 0.43501(14) 0.54335(17) 0.68724(11) 0.0163(3) 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 F2 1.8639(10) . ?
Te1 F2 1.8640(10) 5_676 ?
Te1 F1 1.8720(9) . ?
Te1 F1 1.8721(9) 5_676 ?
Te1 C1 2.0866(15) 5_676 ?
Te1 C1 2.0866(15) . ?
F6 C5 1.3318(18) . ?
F5 C4 1.3293(17) . ?
F4 C3 1.3370(18) . ?
F7 C6 1.3333(17) . ?
F3 C2 1.3348(18) . ?
C6 C1 1.387(2) . ?
C6 C5 1.379(2) . ?
C3 C2 1.379(2) . ?
C3 C4 1.381(2) . ?
C1 C2 1.390(2) . ?
C5 C4 1.380(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Te1 F2 180.0 . 5_676 ?
F2 Te1 F1 89.35(4) 5_676 5_676 ?
F2 Te1 F1 90.65(4) . 5_676 ?
F2 Te1 F1 90.65(4) 5_676 . ?
F2 Te1 F1 89.35(4) . . ?
F2 Te1 C1 89.66(5) . 5_676 ?
F2 Te1 C1 90.34(5) 5_676 5_676 ?
F2 Te1 C1 89.66(5) 5_676 . ?
F2 Te1 C1 90.34(5) . . ?
F1 Te1 F1 180.0 . 5_676 ?
F1 Te1 C1 89.73(5) 5_676 5_676 ?
F1 Te1 C1 90.27(5) . 5_676 ?
F1 Te1 C1 89.73(5) . . ?
F1 Te1 C1 90.27(5) 5_676 . ?
C1 Te1 C1 180.00(4) 5_676 . ?
F7 C6 C1 120.52(13) . . ?
F7 C6 C5 117.89(13) . . ?
C5 C6 C1 121.57(14) . . ?
F4 C3 C2 120.61(14) . . ?
F4 C3 C4 119.49(14) . . ?
C2 C3 C4 119.90(15) . . ?
C6 C1 Te1 120.57(11) . . ?
C6 C1 C2 118.16(14) . . ?
C2 C1 Te1 121.18(11) . . ?
F6 C5 C6 120.37(14) . . ?
F6 C5 C4 120.42(14) . . ?
C6 C5 C4 119.20(14) . . ?
F3 C2 C3 118.09(14) . . ?
F3 C2 C1 121.09(14) . . ?
C3 C2 C1 120.81(14) . . ?
F5 C4 C3 119.52(14) . . ?
F5 C4 C5 120.13(14) . . ?
C5 C4 C3 120.35(14) . . ?

_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_run2_a
_database_code_depnum_ccdc_archive 'CCDC 2184711'
loop_
_audit_author_name
_audit_author_address
'Kurt F. Hoffmann'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
loop_
_audit_author_email
k.hoffmann@fu-berlin.de
_chemical_formula_moiety         'C12 H2 F12 O2 Te, 0.8[C3H6O]'
_chemical_formula_sum            'C14.4 F12 H6.8 O2.8 Te1'
_chemical_formula_weight         580.197
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Te -0.41596 1.76393 19.96440 19.01380 6.14487 2.52390 4.81742 0.42088 28.52840
70.84030 4.35200 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   18.4885(8)
_cell_length_b                   8.7591(4)
_cell_length_c                   11.8083(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.111(2)
_cell_angle_gamma                90
_cell_volume                     1817.53(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.96
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0676 before and 0.0414 after correction.
The Ratio of minimum to maximum transmission is 0.8964.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_description       block
_exptl_crystal_F_000             1102.047
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.123
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0072
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44869
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.32
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              -23
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                1681
_reflns_number_total             1864
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.4533
_refine_diff_density_min         -0.3644
_refine_diff_density_rms         0.0770
_refine_ls_d_res_high            0.7993
_refine_ls_d_res_low             8.7863
_refine_ls_goodness_of_fit_ref   1.0763
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     206
_refine_ls_number_reflns         1864
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.0382
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+5.9194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0590
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 F2-C2 \\sim F2A-C2A
 with sigma of 0.02
 F3-C3 \\sim F3A-C3A
 with sigma of 0.02
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
 C4-F4 \\sim C4A-F4A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 F6-C1 \\sim F6A-C1
 with sigma of 0.04
 F2-C1 \\sim F2A-C1
 with sigma of 0.04
 F2-C3 \\sim F2A-C3A
 with sigma of 0.04
 F3-C4 \\sim F3A-C4A
 with sigma of 0.04
 F3-C2 \\sim F3A-C2A
 with sigma of 0.04
 F5-C4 \\sim F5A-C4A
 with sigma of 0.04
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C4-C2 \\sim C4A-C2A
 with sigma of 0.04
 C3-F4 \\sim C3A-F4A
 with sigma of 0.04
 F6-C6 \\sim F6A-C6A
 with sigma of 0.02
 F5-C5 \\sim F5A-C5A
 with sigma of 0.02
 C1-C6 \\sim C1-C6A
 with sigma of 0.02
 C6-C5 \\sim C6A-C5A
 with sigma of 0.02
 C5-C4 \\sim C5A-C4A
 with sigma of 0.02
 F6-C5 \\sim F6A-C5A
 with sigma of 0.04
 F5-C6 \\sim F5A-C6A
 with sigma of 0.04
 C1-C5 \\sim C1-C5A
 with sigma of 0.04
 C6-C4 \\sim C6A-C4A
 with sigma of 0.04
 C5-C3 \\sim C5A-C3A
 with sigma of 0.04
 C5-F4 \\sim C5A-F4A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2A \\sim C3A \\sim C4A \\sim C6A: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 1.7A
C6A \\sim C5A \\sim C1 \\sim C2A \\sim C3A \\sim C4A: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C6A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(F6A)=Sof(F5A)=Sof(F4A)=
 Sof(F3A)=Sof(F2A)=1-FVAR(1)
 Sof(F6)=Sof(F2)=Sof(F3)=Sof(F5)=Sof(C6)=Sof(C5)=Sof(C4)=Sof(C3)=Sof(C2)=
 Sof(F4)=FVAR(1)
5.a Free rotating group:
 O1(H1)
5.b Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Te1 Te 0.5 0.5 0.5 0.02337(9) Uani 1.000000 2 S T P .
F1 F 0.45817(11) 0.3750(2) 0.59418(14) 0.0448(4) Uani 1.000000 1 . . . .
F6 F 0.4111(4) 0.1844(6) 0.3993(4) 0.0395(12) Uani 0.596(11) 1 D . . 1
F2 F 0.3858(4) 0.7070(8) 0.2835(6) 0.0470(14) Uani 0.596(11) 1 D . . 1
F3 F 0.2719(3) 0.6336(9) 0.0919(4) 0.0674(17) Uani 0.596(11) 1 D . . 1
F5 F 0.2970(4) 0.1161(8) 0.2039(4) 0.0623(18) Uani 0.596(11) 1 D . . 1
C1 C 0.40299(14) 0.4586(3) 0.3482(2) 0.0383(6) Uani 1.000000 1 D U . .
C6 C 0.3804(3) 0.3069(4) 0.3292(3) 0.041(2) Uani 0.596(11) 1 DG . . 1
C5 C 0.3205(3) 0.2667(7) 0.2292(4) 0.0428(18) Uani 0.596(11) 1 DG . . 1
C4 C 0.2832(2) 0.3780(10) 0.1482(3) 0.0435(18) Uani 0.596(11) 1 DG . . 1
C3 C 0.3059(3) 0.5297(8) 0.1671(4) 0.048(3) Uani 0.596(11) 1 DG . . 1
C2 C 0.3657(3) 0.5700(4) 0.2672(4) 0.037(2) Uani 0.596(11) 1 DG . . 1
F4 F 0.2225(2) 0.3400(11) 0.0528(4) 0.075(2) Uani 0.596(11) 1 D . . 1
O1 O 0.44690(14) 0.6670(3) 0.53584(18) 0.0486(6) Uani 1.000000 1 . . . .
H1 H 0.465(2) 0.708(4) 0.6063(16) 0.0729(8) Uiso 1.000000 1 G . . .
C6A C 0.3600(6) 0.3342(13) 0.3120(9) 0.035(2) Uani 0.404(11) 1 D U . 2
C2A C 0.3839(9) 0.5936(19) 0.2754(10) 0.055(4) Uani 0.404(11) 1 D U . 2
C3A C 0.3228(7) 0.5941(16) 0.1704(11) 0.045(3) Uani 0.404(11) 1 D U . 2
C4A C 0.2817(6) 0.4620(17) 0.1419(9) 0.040(3) Uani 0.404(11) 1 D U . 2
C5A C 0.3007(5) 0.3317(13) 0.2091(9) 0.035(2) Uani 0.404(11) 1 D U . 2
F6A F 0.3815(4) 0.2237(9) 0.3866(6) 0.0311(14) Uani 0.404(11) 1 D . . 2
F5A F 0.2670(4) 0.2005(12) 0.1863(5) 0.050(2) Uani 0.404(11) 1 D . . 2
F4A F 0.2223(3) 0.4475(14) 0.0420(5) 0.059(2) Uani 0.404(11) 1 D . . 2
F3A F 0.2984(5) 0.7174(11) 0.0997(5) 0.057(2) Uani 0.404(11) 1 D . . 2
F2A F 0.4149(5) 0.7393(11) 0.2988(8) 0.0373(17) Uani 0.404(11) 1 D . . 2


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 F1 1.8891(15) 3_666 ?
Te1 F1 1.8891(15) . ?
Te1 C1 2.136(2) . ?
Te1 C1 2.136(2) 3_666 ?
Te1 O1 1.8819(19) 3_666 ?
Te1 O1 1.8819(19) . ?
F6 C6 1.367(5) . ?
F2 C2 1.253(7) . ?
F3 C3 1.290(5) . ?
F5 C5 1.392(5) . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C1 C6A 1.338(11) . ?
C1 C2A 1.440(14) . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C4 F4 1.361(4) . ?
C3 C2 1.3900 . ?
O1 H1 0.8709 . ?
C6A C5A 1.360(12) . ?
C6A F6A 1.285(11) . ?
C2A C3A 1.393(16) . ?
C2A F2A 1.39(2) . ?
C3A C4A 1.368(15) . ?
C3A F3A 1.354(13) . ?
C4A C5A 1.372(12) . ?
C4A F4A 1.345(12) . ?
C5A F5A 1.296(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
F1 Te1 F1 180.0 3_666 . ?
C1 Te1 F1 89.71(9) 3_666 . ?
C1 Te1 F1 90.29(9) . . ?
C1 Te1 F1 89.71(9) . 3_666 ?
C1 Te1 F1 90.29(9) 3_666 3_666 ?
C1 Te1 C1 180.0 3_666 . ?
O1 Te1 F1 91.11(10) . 3_666 ?
O1 Te1 F1 88.89(10) . . ?
O1 Te1 F1 88.89(10) 3_666 3_666 ?
O1 Te1 F1 91.11(10) 3_666 . ?
O1 Te1 C1 92.29(10) 3_666 . ?
O1 Te1 C1 87.71(10) . . ?
O1 Te1 C1 92.29(10) . 3_666 ?
O1 Te1 C1 87.71(10) 3_666 3_666 ?
O1 Te1 O1 180.0 3_666 . ?
C6 C1 Te1 115.4 . . ?
C2 C1 Te1 124.5 . . ?
C2 C1 C6 120.0 . . ?
C6A C1 Te1 131.8(5) . . ?
C6A C1 C6 18.4(5) . . ?
C6A C1 C2 103.5(5) . . ?
C2A C1 Te1 110.4(7) . . ?
C2A C1 C6 133.1(7) . . ?
C2A C1 C2 15.3(7) . . ?
C2A C1 C6A 117.8(8) . . ?
C1 C6 F6 127.3(3) . . ?
C5 C6 F6 112.7(3) . . ?
C5 C6 C1 120.0 . . ?
C6 C5 F5 122.4(4) . . ?
C4 C5 F5 117.6(4) . . ?
C4 C5 C6 120.0 . . ?
C3 C4 C5 120.0 . . ?
F4 C4 C5 120.2(5) . . ?
F4 C4 C3 119.8(5) . . ?
C4 C3 F3 120.4(4) . . ?
C2 C3 F3 119.6(4) . . ?
C2 C3 C4 120.0 . . ?
C1 C2 F2 120.4(4) . . ?
C3 C2 F2 119.6(4) . . ?
C3 C2 C1 120.0 . . ?
H1 O1 Te1 117.0 . 3_666 ?
C5A C6A C1 122.1(9) . . ?
F6A C6A C1 111.6(7) . . ?
F6A C6A C5A 126.3(9) . . ?
C3A C2A C1 121.0(14) . . ?
F2A C2A C1 128.7(10) . . ?
F2A C2A C3A 110.1(11) . . ?
C4A C3A C2A 116.8(13) . . ?
F3A C3A C2A 125.0(11) . . ?
F3A C3A C4A 118.0(11) . . ?
C5A C4A C3A 122.5(11) . . ?
F4A C4A C3A 122.4(12) . . ?
F4A C4A C5A 114.9(10) . . ?
C4A C5A C6A 119.6(9) . . ?
F5A C5A C6A 113.7(9) . . ?
F5A C5A C4A 126.7(9) . . ?

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 C6 F6 3.1(4) . . . . ?
Te1 C1 C6 F6 3.1(4) 3_666 . . . ?
Te1 C1 C6 C5 -176.43(11) . . . . ?
Te1 C1 C6 C5 -176.43(11) 3_666 . . . ?
Te1 C1 C2 F2 -3.8(4) . . . . ?
Te1 C1 C2 F2 -3.8(4) 3_666 . . . ?
Te1 C1 C2 C3 176.09(10) . . . . ?
Te1 C1 C2 C3 176.09(10) 3_666 . . . ?
Te1 C1 C6A C5A -178.4(8) 3_666 . . . ?
Te1 C1 C6A C5A -178.4(8) . . . . ?
Te1 C1 C6A F6A 2.4(5) 3_666 . . . ?
Te1 C1 C6A F6A 2.4(5) . . . . ?
Te1 C1 C2A C3A 179.4(8) . . . . ?
Te1 C1 C2A C3A 179.4(8) 3_666 . . . ?
Te1 C1 C2A F2A -6.7(5) 3_666 . . . ?
Te1 C1 C2A F2A -6.7(5) . . . . ?
F6 C6 C1 C2 179.5(3) . . . . ?
F6 C6 C1 C6A -152.2(15) . . . . ?
F6 C6 C1 C2A 169.6(10) . . . . ?
F6 C6 C5 F5 -1.6(5) . . . . ?
F6 C6 C5 C4 -179.6(3) . . . . ?
F2 C2 C1 C6 -179.9(4) . . . . ?
F2 C2 C1 C6A 171.2(8) . . . . ?
F2 C2 C1 C2A -28(2) . . . . ?
F2 C2 C3 F3 0.4(7) . . . . ?
F2 C2 C3 C4 179.9(4) . . . . ?
F3 C3 C4 C5 179.5(3) . . . . ?
F3 C3 C4 F4 -3.3(7) . . . . ?
F3 C3 C2 C1 -179.5(3) . . . . ?
F5 C5 C6 C1 178.0(3) . . . . ?
F5 C5 C4 C3 -178.0(3) . . . . ?
F5 C5 C4 F4 4.7(5) . . . . ?
C1 C6 C5 C4 -0.0(5) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C6A C5A C4A -3.0(13) . . . . ?
C1 C6A C5A F5A 178.0(9) . . . . ?
C1 C2A C3A C4A 1.2(14) . . . . ?
C1 C2A C3A F3A 176.5(9) . . . . ?
C6 C5 C4 C3 0.0(4) . . . . ?
C6 C5 C4 F4 -177.2(3) . . . . ?
C5 C4 C3 C2 -0.0(3) . . . . ?
C6A C5A C4A C3A 3.9(12) . . . . ?
C6A C5A C4A F4A -179.9(9) . . . . ?
C2A C3A C4A C5A -3.0(14) . . . . ?
C2A C3A C4A F4A -178.9(11) . . . . ?
C3A C4A C5A F5A -177.1(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.498 0.750 54.8 28.7 '0.8 acetone'
2 0.000 0.502 0.250 54.8 28.7 '0.8 acetone'
3 0.500 0.002 0.250 54.8 28.7 '0.8 acetone'
4 0.500 -0.002 0.750 54.8 28.7 '0.8 acetone'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
F6 C1 1 7
F6 C6 1 16
F6 C5 1 21
F2 C1 1 8
F2 C3 1 9
F2 C2 1 1
F3 C4 1 10
F3 C3 1 2
F3 C2 1 11
F5 C6 1 22
F5 C5 1 17
F5 C4 1 12
C1 C6 1 18
C1 C5 1 23
C1 C3 1 13
C1 C2 1 3
C1 C6A 1 18
C1 C2A 1 3
C1 C3A 1 13
C1 C5A 1 23
C6 C5 1 19
C6 C4 1 24
C5 C4 1 20
C5 C3 1 25
C5 F4 1 26
C4 C3 1 4
C4 C2 1 14
C4 F4 1 5
C3 C2 1 6
C3 F4 1 15
C6A C4A 1 24
C6A C5A 1 19
C3A C2A 1 6
C3A F4A 1 15
C4A C2A 1 14
C4A C3A 1 4
C4A F4A 1 5
C5A C3A 1 25
C5A C4A 1 20
C5A F4A 1 26
F6A C1 1 7
F6A C6A 1 16
F6A C5A 1 21
F5A C6A 1 22
F5A C4A 1 12
F5A C5A 1 17
F3A C2A 1 11
F3A C3A 1 2
F3A C4A 1 10
F2A C1 1 8
F2A C2A 1 1
F2A C3A 1 9

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3223 0.0695 0.0695
2 0.0200 1.3218 0.0319 0.0319
3 0.0200 1.4148 0.0248 0.0248
4 0.0200 1.3790 0.0110 0.0110
5 0.0200 1.3530 0.0082 0.0082
6 0.0200 1.3915 0.0015 0.0015
7 0.0400 2.3199 0.1500 0.1500
8 0.0400 2.4235 0.1289 0.1289
9 0.0400 2.2839 0.0011 0.0011
10 0.0400 2.3291 0.0034 0.0034
11 0.0400 2.3770 0.0599 0.0599
12 0.0400 2.3817 0.0028 0.0028
13 0.0400 2.4364 0.0288 0.0288
14 0.0400 2.3798 0.0278 0.0278
15 0.0400 2.3789 0.0012 0.0012
16 0.0200 1.3260 0.0406 0.0406
17 0.0200 1.3437 0.0480 0.0480
18 0.0200 1.3642 0.0258 0.0258
19 0.0200 1.3752 0.0148 0.0148
20 0.0200 1.3810 0.0090 0.0090
21 0.0400 2.3279 0.0329 0.0329
22 0.0400 2.3306 0.1071 0.1071
23 0.0400 2.3846 0.0230 0.0230
24 0.0400 2.3847 0.0229 0.0229
25 0.0400 2.4051 0.0025 0.0025
26 0.0400 2.3373 0.0471 0.0471

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C6A 0.0050
C5A 0.0050

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C1 C6A 0.0400
C1 C6A 0.0400
C1 C2A 0.0400
C1 C2A 0.0400
C6A C5A 0.0400
C2A C3A 0.0400
C2A C3A 0.0400
C3A C4A 0.0400
C3A C4A 0.0400
C4A C5A 0.0400

