#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/03/4320339.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4320339
loop_
_publ_author_name
'Thomas M. Klapötke'
'Burkhard Krumm'
'Peter Mayer'
'Kurt Polborn'
'Oliver P. Ruscitti'
_publ_section_title
;
 Spectroscopic and Structural Studies on Polyfluorophenyl Tellurides and
 Tellurium(IV) Dihalides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5169
_journal_page_last               5176
_journal_paper_doi               10.1021/ic010149r
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'provided by O. Ruscetti'
_chemical_formula_moiety         'Te2 C28 F32'
_chemical_formula_sum            'C14 F16 Te'
_chemical_formula_weight         599.72
_chemical_name_common            Te-F
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Mayer, P.'
_audit_block_code                Te_F16_C14_d121_klapoetke
_audit_creation_date             15-Dec-99
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                90
_cell_angle_beta                 114.373(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8267(9)
_cell_length_b                   13.0023(14)
_cell_length_c                   12.0219(10)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.5
_cell_volume                     1683.9(3)
_computing_cell_refinement       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_collection       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_reduction        'Stoe IPDS software (Darmstadt, Germany)'
_computing_molecular_graphics
;ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
  Plot Program for Crystal Structure Illustrations, Oak Ridge National
  Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
  Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
  Germany, 1995).
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(3)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13150
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  0.8267
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRed, rev. 1.09, Stoe (Darmstadt, Germany)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.3657(4)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6150
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                5874
_reflns_number_total             6150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010149r_1.cif
_cod_data_source_block           ar
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4320339
_kl_diffrn_detector_area_phi_start 0.0
_kl_diffrn_detector_area_phi_end 199.5
_kl_diffrn_detector_area_phi_incr 1.5
_kl_diffrn_detector_area_expos_time 2.00_min
_kl_diffrn_detector_area_plate_dist 70.0_mm
_kl_diffrn_detector_area_eff_mos_spread 0.009
_kl_diffrn_detector_area_profile_funct dynamic
_kl_diffrn_detector_area_profile_min 23
_kl_diffrn_detector_area_profile_max 19
_kl_archive_shelxl_comment       'release 97-2'
_kl_archive_shelxl_res
;
TITL  D121  STOE IPDS measurement
CELL  0.71073   11.8267   13.0023   12.0219    90.000   114.373    90.000
ZERR  2          0.0009    0.0014    0.0010     0.000     0.009     0.000
LATT  -1
SYMM  -x, 0.5+y, -z
SFAC  TE F C
UNIT  4 64 56

L.S. 20
TEMP  -73
BOND
CONF
ACTA
FMAP 2
PLAN -50

DFIX  1.5 0.01 C44 C74
DFIX  -1.25 0.01 C74 F714
DFIX  1.25 0.01 C74 F734

WGHT    0.056400
FVAR       0.47463
MOLE   1
TE1   1    0.289412    0.581996    0.994935    11.00000    0.03152    0.03357 =
          0.02915   -0.00018    0.01298    0.00439
F1    2    0.244117    0.436507    0.966092    11.00000    0.05691    0.03389 =
          0.04574   -0.00343    0.02349    0.00761
F2    2    0.296140    0.731401    1.034782    11.00000    0.04862    0.03567 =
          0.03230   -0.00627    0.01746   -0.00401
C11   3    0.263626    0.562609    1.156380    11.00000    0.04027    0.03042 =
          0.02947    0.00558    0.01438    0.00676
C21   3    0.165982    0.510540    1.163635    11.00000    0.04752    0.03701 =
          0.02874    0.00277    0.01510    0.00594
C31   3    0.155397    0.499525    1.273098    11.00000    0.04262    0.04097 =
          0.04394    0.00889    0.01989    0.00319
C41   3    0.239030    0.543284    1.377820    11.00000    0.06537    0.04526 =
          0.03233    0.00600    0.02522    0.01443
C51   3    0.337961    0.595199    1.373331    11.00000    0.05997    0.03992 =
          0.02909   -0.00203    0.00833    0.01020
C61   3    0.353592    0.602999    1.265015    11.00000    0.04030    0.03250 =
          0.03050    0.00080    0.00980    0.00628
C71   3    0.226086    0.539744    1.498723    11.00000    0.08757    0.05668 =
          0.03743    0.00031    0.03396    0.00769
F21   2    0.076038    0.472386    1.063504    11.00000    0.04653    0.05301 =
          0.03950    0.00216    0.01366   -0.01034
F31   2    0.056754    0.444462    1.270952    11.00000    0.05803    0.07649 =
          0.06088    0.01233    0.03386   -0.00585
F51   2    0.422939    0.639524    1.471721    11.00000    0.07516    0.06656 =
          0.03350   -0.01048    0.01142   -0.00500
F61   2    0.453279    0.648493    1.263944    11.00000    0.04347    0.05970 =
          0.04383   -0.00572    0.00989   -0.00449
F711  2    0.188516    0.627362    1.519841    11.00000    0.20230    0.05161 =
          0.08879    0.00104    0.10448    0.02967
F721  2    0.321332    0.504769    1.587070    11.00000    0.12814    0.15332 =
          0.04902    0.03962    0.04970    0.05233
F731  2    0.137731    0.472578    1.495540    11.00000    0.16012    0.08645 =
          0.07540   -0.01787    0.08265   -0.04197
C12   3    0.105007    0.614058    0.874145    11.00000    0.03031    0.03394 =
          0.03002    0.00274    0.01374    0.00206
C22   3    0.022513    0.674124    0.902112    11.00000    0.04498    0.02826 =
          0.03019   -0.00112    0.01590    0.00212
C32   3   -0.091351    0.700076    0.812773    11.00000    0.04288    0.02787 =
          0.04909    0.00425    0.01747    0.00330
C42   3   -0.127413    0.669374    0.693069    11.00000    0.03806    0.03258 =
          0.04087    0.00496    0.01084   -0.00061
C52   3   -0.044675    0.610450    0.664133    11.00000    0.04227    0.03687 =
          0.02939    0.00344    0.00970   -0.00312
C62   3    0.069680    0.582091    0.756021    11.00000    0.03372    0.03298 =
          0.03087   -0.00135    0.01441   -0.00028
C72   3   -0.251740    0.697940    0.596106    11.00000    0.04237    0.04350 =
          0.05805    0.00873    0.00760    0.00488
F22   2    0.052113    0.705532    1.015787    11.00000    0.04712    0.05237 =
          0.03915   -0.00869    0.01822    0.01093
F32   2   -0.166475    0.757542    0.844769    11.00000    0.04742    0.04975 =
          0.06927   -0.00055    0.02604    0.01546
F52   2   -0.072267    0.580152    0.550847    11.00000    0.05996    0.06287 =
          0.02851   -0.00427    0.00749   -0.00397
F62   2    0.147241    0.525956    0.724967    11.00000    0.04468    0.05196 =
          0.03825   -0.00767    0.02106    0.00417
F712  2   -0.336295    0.707641    0.638685    11.00000    0.05243    0.30554 =
          0.08031   -0.01713   -0.00021    0.05067
F722  2   -0.248711    0.784339    0.546179    11.00000    0.08971    0.09435 =
          0.15243    0.07538   -0.04457   -0.01372
F732  2   -0.296526    0.630931    0.509335    11.00000    0.06914    0.09289 =
          0.09733   -0.03626   -0.02857    0.01401
TE2   1    0.336487    0.861262    0.854507    11.00000    0.03654    0.03295 =
          0.03472   -0.00180    0.01394   -0.00106
F3    2    0.436072    0.988882    0.881901    11.00000    0.05465    0.02977 =
          0.04652   -0.00266    0.01325   -0.00565
F4    2    0.277461    0.719395    0.800938    11.00000    0.05042    0.03973 =
          0.03986   -0.00326    0.02077   -0.01448
C13   3    0.326541    0.869032    0.675789    11.00000    0.04149    0.03305 =
          0.03506    0.00590    0.01584   -0.00022
C23   3    0.424953    0.882328    0.643452    11.00000    0.04474    0.02922 =
          0.04215    0.00205    0.01724   -0.00250
C33   3    0.407446    0.887736    0.524596    11.00000    0.05743    0.03281 =
          0.04166    0.00057    0.02607   -0.00268
C43   3    0.288862    0.882138    0.429466    11.00000    0.07660    0.02681 =
          0.04301   -0.00188    0.02272    0.00096
C53   3    0.190571    0.869337    0.460682    11.00000    0.05465    0.03530 =
          0.03423   -0.00564    0.00349   -0.00344
C63   3    0.209097    0.863225    0.582315    11.00000    0.04021    0.03895 =
          0.03827   -0.00192    0.00923   -0.00021
C73   3    0.267815    0.888738    0.296749    11.00000    0.09022    0.04689 =
          0.03803   -0.00362    0.02256    0.01832
F23   2    0.540891    0.887524    0.730946    11.00000    0.04008    0.05682 =
          0.05070    0.00281    0.01451   -0.01308
F33   2    0.506154    0.901230    0.499745    11.00000    0.07525    0.06569 =
          0.06555    0.00946    0.04426    0.00390
F53   2    0.074632    0.864310    0.375685    11.00000    0.06164    0.06954 =
          0.04401   -0.00516   -0.00672   -0.00009
F63   2    0.110106    0.851614    0.607894    11.00000    0.03657    0.07171 =
          0.05226    0.00295    0.01110   -0.00147
F713  2    0.360918    0.865331    0.276854    11.00000    0.13695    0.31094 =
          0.06310   -0.01098    0.05508    0.05959
F723  2    0.209859    0.962627    0.244649    11.00000    0.44200    0.14874 =
          0.08013    0.06747    0.15345    0.18787
F733  2    0.207295    0.806029    0.238858    11.00000    0.25984    0.11914 =
          0.06550   -0.02680    0.04961    0.00522
C14   3    0.507218    0.790050    0.958172    11.00000    0.03481    0.03171 =
          0.04285    0.00552    0.01601   -0.00257
C24   3    0.561994    0.820352    1.080035    11.00000    0.04819    0.04199 =
          0.03721    0.00808    0.01028   -0.00894
C34   3    0.669018    0.776096    1.160760    11.00000    0.05272    0.06706 =
          0.05525    0.02756    0.00148   -0.02035
C44   3    0.725552    0.699049    1.121049    11.00000    0.03828    0.06771 =
          0.11186    0.05073    0.02117    0.00004
C54   3    0.669082    0.668718    0.998198    11.00000    0.04356    0.04872 =
          0.12823    0.03404    0.04619    0.01536
C64   3    0.562953    0.714298    0.919782    11.00000    0.05165    0.03669 =
          0.06963    0.00642    0.03751    0.00019
C74   3    0.841996    0.648315    1.207678    11.00000    0.02980    0.11403 =
          0.19202    0.10786    0.01742    0.00325
F24   2    0.509966    0.894349    1.120391    11.00000    0.08032    0.05997 =
          0.03946   -0.00581    0.02147   -0.00007
F34   2    0.715852    0.809028    1.274718    11.00000    0.11257    0.11218 =
          0.05824    0.02825   -0.02375   -0.04851
F54   2    0.719038    0.593806    0.958703    11.00000    0.10352    0.05854 =
          0.22757    0.03662    0.11319    0.03579
F64   2    0.512333    0.682493    0.803862    11.00000    0.09392    0.04762 =
          0.07712   -0.00977    0.05658    0.00259
F714  2    0.918854    0.636936    1.165655    11.00000    0.15506    0.75749 =
          0.31265    0.42173    0.17420    0.28845
F724  2    0.828734    0.570938    1.257706    11.00000    0.06314    0.08830 =
          0.10924    0.05404   -0.00225   -0.00528
F734  2    0.908394    0.701130    1.295183    11.00000    0.12310    0.11303 =
          0.67145    0.15400   -0.23048   -0.06299
HKLF  4

REM   D121  STOE IPDS measurement
REM R1 =  0.0284 for   5874 Fo > 4sig(Fo)  and  0.0299 for all   6150 data
REM    559 parameters refined using      4 restraints

END

WGHT      0.0564      0.0000
REM Highest difference peak  0.803,  deepest hole -0.617,  1-sigma level  0.084
Q1    1   0.8823  0.7042  1.3399  11.00000  0.05    0.80
Q2    1   0.1489  0.8779  0.2133  11.00000  0.05    0.75
Q3    1   0.9319  0.6778  1.2035  11.00000  0.05    0.73
Q4    1   0.3379  0.9820  0.2962  11.00000  0.05    0.69
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_occupancy
Te1 Te 0.289412 0.581996 0.994935 Uani 1.00000
F1 F 0.244117 0.436507 0.966092 Uani 1.00000
F2 F 0.296140 0.731401 1.034782 Uani 1.00000
C11 C 0.263626 0.562609 1.156380 Uani 1.00000
C21 C 0.165982 0.510540 1.163635 Uani 1.00000
C31 C 0.155397 0.499525 1.273098 Uani 1.00000
C41 C 0.239030 0.543284 1.377820 Uani 1.00000
C51 C 0.337961 0.595199 1.373331 Uani 1.00000
C61 C 0.353592 0.602999 1.265015 Uani 1.00000
C71 C 0.226086 0.539744 1.498723 Uani 1.00000
F21 F 0.076038 0.472386 1.063504 Uani 1.00000
F31 F 0.056754 0.444462 1.270952 Uani 1.00000
F51 F 0.422939 0.639524 1.471721 Uani 1.00000
F61 F 0.453279 0.648493 1.263944 Uani 1.00000
F711 F 0.188516 0.627362 1.519841 Uani 1.00000
F721 F 0.321332 0.504769 1.587070 Uani 1.00000
F731 F 0.137731 0.472578 1.495540 Uani 1.00000
C12 C 0.105007 0.614058 0.874145 Uani 1.00000
C22 C 0.022513 0.674124 0.902112 Uani 1.00000
C32 C -0.091351 0.700076 0.812773 Uani 1.00000
C42 C -0.127413 0.669374 0.693069 Uani 1.00000
C52 C -0.044675 0.610450 0.664133 Uani 1.00000
C62 C 0.069680 0.582091 0.756021 Uani 1.00000
C72 C -0.251740 0.697940 0.596106 Uani 1.00000
F22 F 0.052113 0.705532 1.015787 Uani 1.00000
F32 F -0.166475 0.757542 0.844769 Uani 1.00000
F52 F -0.072267 0.580152 0.550847 Uani 1.00000
F62 F 0.147241 0.525956 0.724967 Uani 1.0000
F712 F -0.336295 0.707641 0.638685 Uani 1.00000
F722 F -0.248711 0.784339 0.546179 Uani 1.00000
F732 F -0.296526 0.630931 0.509335 Uani 1.00000
Te2 Te 0.336487 0.861262 0.854507 Uani 1.00000
F3 F 0.436072 0.988882 0.881901 Uani 1.00000
F4 F 0.277461 0.719395 0.800938 Uani 1.00000
C13 C 0.326541 0.869032 0.675789 Uani 1.00000
C23 C 0.424953 0.882328 0.643452 Uani 1.00000
C33 C 0.407446 0.887736 0.524596 Uani 1.00000
C43 C 0.288862 0.882138 0.429466 Uani 1.00000
C53 C 0.190571 0.869337 0.460682 Uani 1.00000
C63 C 0.209097 0.863225 0.582315 Uani 1.00000
C73 C 0.267815 0.888738 0.296749 Uani 1.00000
F23 F 0.540891 0.887524 0.730946 Uani 1.00000
F33 F 0.506154 0.901230 0.499745 Uani 1.00000
F53 F 0.074632 0.864310 0.375685 Uani 1.00000
F63 F 0.110106 0.851614 0.607894 Uani 1.00000
F713 F 0.360918 0.865331 0.276854 Uani 1.00000
F723 F 0.209859 0.962627 0.244649 Uani 1.00000
F733 F 0.207295 0.806029 0.238858 Uani 1.00000
C14 C 0.507218 0.790050 0.958172 Uani 1.00000
C24 C 0.561994 0.820352 1.080035 Uani 1.00000
C34 C 0.669018 0.776096 1.160760 Uani 1.00000
C44 C 0.725552 0.699049 1.121049 Uani 1.00000
C54 C 0.669082 0.668718 0.998198 Uani 1.00000
C64 C 0.562953 0.714298 0.919782 Uani 1.00000
C74 C 0.841996 0.648315 1.207678 Uani 1.00000
F24 F 0.509966 0.894349 1.120391 Uani 1.00000
F34 F 0.715852 0.809028 1.274718 Uani 1.00000
F54 F 0.719038 0.593806 0.958703 Uani 1.00000
F64 F 0.512333 0.682493 0.803862 Uani 1.00000
F714 F 0.918854 0.636936 1.165655 Uani 1.00000
F724 F 0.828734 0.570938 1.257706 Uani 1.00000
F734 F 0.908394 0.701130 1.295183 Uani 1.00000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Te Te -0.5308 1.6751 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 3 -1 0.1330
-1 -1 0 0.0830
0 0 -1 0.0210
0 0 1 0.0860
0 -2 1 0.1080
0 2 1 0.1640
-1 8 -4 0.1140
-3 0 1 0.2360
6 0 -1 0.1730
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 F2 164.71(13) . . ?
F1 Te1 C11 85.08(16) . . ?
F2 Te1 C11 84.35(15) . . ?
F1 Te1 C12 86.52(16) . . ?
F2 Te1 C12 84.26(15) . . ?
C11 Te1 C12 99.04(18) . . ?
C21 C11 C61 117.4(4) . . ?
C21 C11 Te1 124.4(4) . . ?
C61 C11 Te1 118.2(4) . . ?
F21 C21 C11 120.4(4) . . ?
F21 C21 C31 118.1(5) . . ?
C11 C21 C31 121.5(5) . . ?
F31 C31 C41 121.8(5) . . ?
F31 C31 C21 116.8(5) . . ?
C41 C31 C21 121.4(5) . . ?
C31 C41 C51 118.3(5) . . ?
C31 C41 C71 123.2(6) . . ?
C51 C41 C71 118.4(6) . . ?
F51 C51 C41 121.6(5) . . ?
F51 C51 C61 117.3(6) . . ?
C41 C51 C61 121.2(5) . . ?
F61 C61 C51 120.3(5) . . ?
F61 C61 C11 119.7(4) . . ?
C51 C61 C11 120.1(5) . . ?
F721 C71 F711 114.3(7) . . ?
F721 C71 F731 101.6(6) . . ?
F711 C71 F731 104.6(6) . . ?
F721 C71 C41 113.9(6) . . ?
F711 C71 C41 109.9(5) . . ?
F731 C71 C41 111.9(6) . . ?
C62 C12 C22 118.4(5) . . ?
C62 C12 Te1 116.2(4) . . ?
C22 C12 Te1 125.0(4) . . ?
F22 C22 C32 119.1(4) . . ?
F22 C22 C12 120.5(4) . . ?
C32 C22 C12 120.4(4) . . ?
F32 C32 C22 117.8(5) . . ?
F32 C32 C42 120.5(5) . . ?
C22 C32 C42 121.7(5) . . ?
C32 C42 C52 118.2(5) . . ?
C32 C42 C72 121.4(5) . . ?
C52 C42 C72 120.4(5) . . ?
F52 C52 C42 121.3(5) . . ?
F52 C52 C62 118.8(5) . . ?
C42 C52 C62 119.8(5) . . ?
F62 C62 C12 120.2(4) . . ?
F62 C62 C52 118.3(4) . . ?
C12 C62 C52 121.4(5) . . ?
F722 C72 F732 107.1(7) . . ?
F722 C72 F712 105.9(8) . . ?
F732 C72 F712 104.9(7) . . ?
F722 C72 C42 111.9(6) . . ?
F732 C72 C42 113.9(5) . . ?
F712 C72 C42 112.6(6) . . ?
F3 Te2 F4 159.71(13) . . ?
F3 Te2 C14 84.87(16) . . ?
F4 Te2 C14 84.61(17) . . ?
F3 Te2 C13 84.75(17) . . ?
F4 Te2 C13 81.33(16) . . ?
C14 Te2 C13 105.2(2) . . ?
C23 C13 C63 117.3(5) . . ?
C23 C13 Te2 126.5(4) . . ?
C63 C13 Te2 116.2(4) . . ?
F23 C23 C33 119.0(5) . . ?
F23 C23 C13 119.5(5) . . ?
C33 C23 C13 121.5(5) . . ?
F33 C33 C23 118.4(5) . . ?
F33 C33 C43 120.0(5) . . ?
C23 C33 C43 121.6(6) . . ?
C53 C43 C33 117.4(5) . . ?
C53 C43 C73 120.4(6) . . ?
C33 C43 C73 122.2(6) . . ?
F53 C53 C43 121.1(5) . . ?
F53 C53 C63 118.1(6) . . ?
C43 C53 C63 120.8(5) . . ?
F63 C63 C13 120.1(4) . . ?
F63 C63 C53 118.4(5) . . ?
C13 C63 C53 121.5(5) . . ?
F723 C73 F713 116.9(9) . . ?
F723 C73 F733 108.0(9) . . ?
F713 C73 F733 91.7(8) . . ?
F723 C73 C43 114.0(5) . . ?
F713 C73 C43 114.3(6) . . ?
F733 C73 C43 109.1(6) . . ?
C64 C14 C24 118.6(6) . . ?
C64 C14 Te2 126.6(4) . . ?
C24 C14 Te2 114.6(4) . . ?
F24 C24 C34 118.5(6) . . ?
F24 C24 C14 120.1(5) . . ?
C34 C24 C14 121.4(7) . . ?
F34 C34 C24 118.1(9) . . ?
F34 C34 C44 122.3(8) . . ?
C24 C34 C44 119.7(7) . . ?
C34 C44 C54 118.4(6) . . ?
C34 C44 C74 120.9(9) . . ?
C54 C44 C74 120.7(9) . . ?
F54 C54 C64 119.6(9) . . ?
F54 C54 C44 119.7(8) . . ?
C64 C54 C44 120.7(7) . . ?
F64 C64 C54 118.6(6) . . ?
F64 C64 C14 120.3(6) . . ?
C54 C64 C14 121.1(7) . . ?
F724 C74 F714 112.1(11) . . ?
F724 C74 F734 101.9(8) . . ?
F714 C74 F734 95.8(15) . . ?
F724 C74 C44 116.1(6) . . ?
F714 C74 C44 113.3(8) . . ?
F734 C74 C44 115.4(9) . . ?
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 1.958(3) . ?
Te1 F2 1.995(3) . ?
Te1 C11 2.101(4) . ?
Te1 C12 2.104(5) . ?
C11 C21 1.372(8) . ?
C11 C61 1.402(7) . ?
C21 F21 1.330(6) . ?
C21 C31 1.380(7) . ?
C31 F31 1.360(7) . ?
C31 C41 1.364(9) . ?
C41 C51 1.371(9) . ?
C41 C71 1.524(7) . ?
C51 F51 1.327(7) . ?
C51 C61 1.392(7) . ?
C61 F61 1.324(7) . ?
C71 F721 1.271(9) . ?
C71 F711 1.286(8) . ?
C71 F731 1.350(10) . ?
C12 C62 1.369(7) . ?
C12 C22 1.395(7) . ?
C22 F22 1.327(5) . ?
C22 C32 1.374(7) . ?
C32 F32 1.333(6) . ?
C32 C42 1.380(8) . ?
C42 C52 1.395(8) . ?
C42 C72 1.498(8) . ?
C52 F52 1.323(6) . ?
C52 C62 1.397(7) . ?
C62 F62 1.340(6) . ?
C72 F722 1.281(8) . ?
C72 F732 1.293(8) . ?
C72 F712 1.304(10) . ?
Te2 F3 1.982(3) . ?
Te2 F4 1.983(3) . ?
Te2 C14 2.100(6) . ?
Te2 C13 2.105(5) . ?
C13 C23 1.382(7) . ?
C13 C63 1.382(7) . ?
C23 F23 1.342(6) . ?
C23 C33 1.358(7) . ?
C33 F33 1.331(7) . ?
C33 C43 1.399(9) . ?
C43 C53 1.371(10) . ?
C43 C73 1.512(8) . ?
C53 F53 1.331(7) . ?
C53 C63 1.389(7) . ?
C63 F63 1.336(7) . ?
C73 F723 1.196(8) . ?
C73 F713 1.257(10) . ?
C73 F733 1.320(11) . ?
C14 C64 1.367(8) . ?
C14 C24 1.392(8) . ?
C24 F24 1.336(8) . ?
C24 C34 1.364(10) . ?
C34 F34 1.319(10) . ?
C34 C44 1.394(14) . ?
C44 C54 1.403(14) . ?
C44 C74 1.494(7) . ?
C54 F54 1.325(10) . ?
C54 C64 1.356(10) . ?
C64 F64 1.335(8) . ?
C74 F724 1.215(9) . ?
C74 F714 1.218(8) . ?
C74 F734 1.230(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
F1 Te1 C11 C21 -43.8(4) . . . . ?
F2 Te1 C11 C21 125.1(4) . . . . ?
C12 Te1 C11 C21 41.8(4) . . . . ?
F1 Te1 C11 C61 134.4(4) . . . . ?
F2 Te1 C11 C61 -56.7(4) . . . . ?
C12 Te1 C11 C61 -140.0(4) . . . . ?
C61 C11 C21 F21 178.5(4) . . . . ?
Te1 C11 C21 F21 -3.3(7) . . . . ?
C61 C11 C21 C31 1.0(7) . . . . ?
Te1 C11 C21 C31 179.2(4) . . . . ?
F21 C21 C31 F31 4.0(7) . . . . ?
C11 C21 C31 F31 -178.5(4) . . . . ?
F21 C21 C31 C41 -175.0(5) . . . . ?
C11 C21 C31 C41 2.5(8) . . . . ?
F31 C31 C41 C51 178.2(5) . . . . ?
C21 C31 C41 C51 -2.9(8) . . . . ?
F31 C31 C41 C71 -3.5(9) . . . . ?
C21 C31 C41 C71 175.5(5) . . . . ?
C31 C41 C51 F51 -179.9(5) . . . . ?
C71 C41 C51 F51 1.7(8) . . . . ?
C31 C41 C51 C61 -0.3(8) . . . . ?
C71 C41 C51 C61 -178.7(5) . . . . ?
F51 C51 C61 F61 3.4(7) . . . . ?
C41 C51 C61 F61 -176.2(5) . . . . ?
F51 C51 C61 C11 -176.6(5) . . . . ?
C41 C51 C61 C11 3.8(7) . . . . ?
C21 C11 C61 F61 176.0(4) . . . . ?
Te1 C11 C61 F61 -2.3(6) . . . . ?
C21 C11 C61 C51 -4.0(7) . . . . ?
Te1 C11 C61 C51 177.7(4) . . . . ?
C31 C41 C71 F721 126.5(8) . . . . ?
C51 C41 C71 F721 -55.1(9) . . . . ?
C31 C41 C71 F711 -103.8(8) . . . . ?
C51 C41 C71 F711 74.5(8) . . . . ?
C31 C41 C71 F731 12.0(9) . . . . ?
C51 C41 C71 F731 -169.7(6) . . . . ?
F1 Te1 C12 C62 -63.9(4) . . . . ?
F2 Te1 C12 C62 128.3(4) . . . . ?
C11 Te1 C12 C62 -148.3(4) . . . . ?
F1 Te1 C12 C22 123.5(4) . . . . ?
F2 Te1 C12 C22 -44.3(4) . . . . ?
C11 Te1 C12 C22 39.0(4) . . . . ?
C62 C12 C22 F22 179.0(4) . . . . ?
Te1 C12 C22 F22 -8.5(6) . . . . ?
C62 C12 C22 C32 0.1(7) . . . . ?
Te1 C12 C22 C32 172.6(4) . . . . ?
F22 C22 C32 F32 1.0(7) . . . . ?
C12 C22 C32 F32 179.9(4) . . . . ?
F22 C22 C32 C42 -179.8(5) . . . . ?
C12 C22 C32 C42 -0.9(7) . . . . ?
F32 C32 C42 C52 179.2(5) . . . . ?
C22 C32 C42 C52 0.1(7) . . . . ?
F32 C32 C42 C72 -0.9(8) . . . . ?
C22 C32 C42 C72 180.0(5) . . . . ?
C32 C42 C52 F52 -178.7(5) . . . . ?
C72 C42 C52 F52 1.4(8) . . . . ?
C32 C42 C52 C62 1.6(7) . . . . ?
C72 C42 C52 C62 -178.3(5) . . . . ?
C22 C12 C62 F62 178.7(4) . . . . ?
Te1 C12 C62 F62 5.5(6) . . . . ?
C22 C12 C62 C52 1.6(7) . . . . ?
Te1 C12 C62 C52 -171.6(4) . . . . ?
F52 C52 C62 F62 0.6(7) . . . . ?
C42 C52 C62 F62 -179.6(4) . . . . ?
F52 C52 C62 C12 177.8(5) . . . . ?
C42 C52 C62 C12 -2.5(8) . . . . ?
C32 C42 C72 F722 88.8(8) . . . . ?
C52 C42 C72 F722 -91.2(8) . . . . ?
C32 C42 C72 F732 -149.5(6) . . . . ?
C52 C42 C72 F732 30.4(9) . . . . ?
C32 C42 C72 F712 -30.3(9) . . . . ?
C52 C42 C72 F712 149.6(8) . . . . ?
F3 Te2 C13 C23 49.9(5) . . . . ?
F4 Te2 C13 C23 -115.2(5) . . . . ?
C14 Te2 C13 C23 -33.3(5) . . . . ?
F3 Te2 C13 C63 -128.0(4) . . . . ?
F4 Te2 C13 C63 66.8(4) . . . . ?
C14 Te2 C13 C63 148.8(4) . . . . ?
C63 C13 C23 F23 -179.4(4) . . . . ?
Te2 C13 C23 F23 2.6(7) . . . . ?
C63 C13 C23 C33 -1.1(8) . . . . ?
Te2 C13 C23 C33 -179.0(4) . . . . ?
F23 C23 C33 F33 -2.1(7) . . . . ?
C13 C23 C33 F33 179.6(5) . . . . ?
F23 C23 C33 C43 179.6(4) . . . . ?
C13 C23 C33 C43 1.3(7) . . . . ?
F33 C33 C43 C53 -179.3(5) . . . . ?
C23 C33 C43 C53 -1.0(8) . . . . ?
F33 C33 C43 C73 1.3(7) . . . . ?
C23 C33 C43 C73 179.6(5) . . . . ?
C33 C43 C53 F53 179.3(5) . . . . ?
C73 C43 C53 F53 -1.2(8) . . . . ?
C33 C43 C53 C63 0.6(8) . . . . ?
C73 C43 C53 C63 -180.0(5) . . . . ?
C23 C13 C63 F63 -179.2(5) . . . . ?
Te2 C13 C63 F63 -1.1(7) . . . . ?
C23 C13 C63 C53 0.7(8) . . . . ?
Te2 C13 C63 C53 178.8(4) . . . . ?
F53 C53 C63 F63 0.7(8) . . . . ?
C43 C53 C63 F63 179.4(5) . . . . ?
F53 C53 C63 C13 -179.3(5) . . . . ?
C43 C53 C63 C13 -0.5(9) . . . . ?
C53 C43 C73 F723 65.0(11) . . . . ?
C33 C43 C73 F723 -115.6(11) . . . . ?
C53 C43 C73 F713 -156.9(9) . . . . ?
C33 C43 C73 F713 22.5(10) . . . . ?
C53 C43 C73 F733 -55.9(9) . . . . ?
C33 C43 C73 F733 123.5(8) . . . . ?
F3 Te2 C14 C64 -118.1(5) . . . . ?
F4 Te2 C14 C64 44.5(5) . . . . ?
C13 Te2 C14 C64 -35.0(5) . . . . ?
F3 Te2 C14 C24 66.5(4) . . . . ?
F4 Te2 C14 C24 -130.9(4) . . . . ?
C13 Te2 C14 C24 149.6(4) . . . . ?
C64 C14 C24 F24 179.9(5) . . . . ?
Te2 C14 C24 F24 -4.3(6) . . . . ?
C64 C14 C24 C34 -0.1(8) . . . . ?
Te2 C14 C24 C34 175.7(5) . . . . ?
F24 C24 C34 F34 -0.2(9) . . . . ?
C14 C24 C34 F34 179.7(6) . . . . ?
F24 C24 C34 C44 -179.7(6) . . . . ?
C14 C24 C34 C44 0.2(9) . . . . ?
F34 C34 C44 C54 179.9(6) . . . . ?
C24 C34 C44 C54 -0.6(10) . . . . ?
F34 C34 C44 C74 1.2(10) . . . . ?
C24 C34 C44 C74 -179.3(6) . . . . ?
C34 C44 C54 F54 -178.2(6) . . . . ?
C74 C44 C54 F54 0.5(10) . . . . ?
C34 C44 C54 C64 0.9(10) . . . . ?
C74 C44 C54 C64 179.6(6) . . . . ?
F54 C54 C64 F64 -0.6(9) . . . . ?
C44 C54 C64 F64 -179.7(6) . . . . ?
F54 C54 C64 C14 178.3(6) . . . . ?
C44 C54 C64 C14 -0.7(10) . . . . ?
C24 C14 C64 F64 179.3(5) . . . . ?
Te2 C14 C64 F64 4.0(8) . . . . ?
C24 C14 C64 C54 0.3(8) . . . . ?
Te2 C14 C64 C54 -174.9(5) . . . . ?
C34 C44 C74 F724 91.6(12) . . . . ?
C54 C44 C74 F724 -87.1(12) . . . . ?
C34 C44 C74 F714 -136.6(15) . . . . ?
C54 C44 C74 F714 44.8(17) . . . . ?
C34 C44 C74 F734 -27.6(14) . . . . ?
C54 C44 C74 F734 153.8(12) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661099
