#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:24:01 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/40/1574015.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_1574015
loop_
_publ_author_name
'Michel, Maximilian'
'Endres, Lukas'
'Fantuzzi, Felipe'
'Krummenacher, Ivo'
'Braunschweig, Holger'
_publ_section_title
;
 Harnessing transient CAAC-stabilized mesitylborylenes for chalcogen
 activation.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              5632
_journal_page_last               5639
_journal_paper_doi               10.1039/d5sc00154d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C58 H84 B2 N2 Te2, C6 H4 F2, 0.966(F6 P)'
_chemical_formula_sum            'C64 H88 B2 F7.79 N2 P0.96 Te2'
_chemical_formula_weight         1340.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-08-23
_audit_creation_method           'CIF-fill 1.4m (K.Radacki, 2005-23)'
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                106.6370(10)
_cell_angle_beta                 94.0290(10)
_cell_angle_gamma                96.3900(10)
_cell_formula_units_Z            2
_cell_length_a                   12.79920(10)
_cell_length_b                   16.27830(10)
_cell_length_c                   17.37610(10)
_cell_measurement_reflns_used    59726
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.4700
_cell_measurement_theta_min      2.8300
_cell_volume                     3427.31(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix Arc150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     30.00  56.00   0.50    0.10    --   18.00  60.00-145.88   52
  2  ω     25.00  54.00   0.50    0.10    --   14.00  61.00  27.35   58
  3  ω     34.00  60.00   0.50    0.10    --   22.00  59.00  64.81   52
  4  ω     34.00  60.00   0.50    0.10    --   22.00  59.00-111.08   52
  5  ω     34.00  60.00   0.50    0.10    --   22.00  59.00 124.41   52
  6  ω     34.00  60.00   0.50    0.10    --   22.00  59.00 163.05   52
  7  ω    -88.00 -14.00   0.50    0.10    --  -60.16 126.00  90.00  148
  8  ω    -97.00 -22.00   0.50    0.10    --  -69.54 126.00  30.00  150
  9  ω    -43.00  -8.00   0.50    0.10    --  -22.00 117.00  36.52   70
 10  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00 150.00  122
 11  ω    -97.00 -33.00   0.50    0.10    --  -79.50 116.00 -84.21  128
 12  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00-120.00  122
 13  ω    -97.00 -33.00   0.50    0.10    --  -79.50 115.00-144.13  128
 14  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00-180.00  122
 15  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00 -60.00  122
 16  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00  30.00  122
 17  ω    -92.00 -31.00   0.50    0.10    --  -76.37 112.00  90.00  122
 18  ω   -125.00 -94.00   0.50    0.10    --  -79.50-119.00  92.81   62
 19  ω   -126.00 -92.00   0.50    0.10    --  -79.50-123.00 177.95   68
 20  ω   -126.00 -93.00   0.50    0.10    --  -79.50-120.00  53.31   66
 21  ω   -126.00 -92.00   0.50    0.10    --  -79.50-123.00-121.31   68
 22  ω   -124.00 -94.00   0.50    0.10    --  -79.50 -64.00   4.92   60
 23  ω   -120.00 -86.00   0.50    0.10    --  -74.00 -60.00  89.89   68
 24  ω   -120.00 -86.00   0.50    0.10    --  -74.00 -60.00 156.65   68
 25  ω   -117.00 -85.00   0.50    0.10    --  -70.00 -58.00 -54.81   64
 26  ω   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00 -16.79   68
 27  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 -66.59   70
 28  ω   -120.00 -86.00   0.50    0.10    --  -74.00 -59.00-143.70   68
 29  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 -99.11   70
 30  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 -41.98   70
 31  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00-163.08   70
 32  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00  30.69   70
 33  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -56.00  60.69   70
 34  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00 123.46   70
 35  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -58.00 179.83   70
 36  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -57.00 136.28   70
 37  ω   -110.00 -75.00   0.50    0.10    --  -62.00 -51.00 138.46   70
 38  ω   -121.00 -86.00   0.50    0.10    --  -74.00 -56.00 107.15   70
 39  ω   -107.00 -72.00   0.50    0.10    --  -58.00 -50.00  84.38   70
 40  ω   -102.00 -67.00   0.50    0.10    --  -54.00 -51.00  56.20   70
 41  ω   -128.00 -93.00   0.50    0.10    --  -79.50 -49.00 167.15   70
 42  ω   -125.00 -90.00   0.50    0.10    --  -78.00 -56.00  14.43   70
 43  ω   -115.00 -80.00   0.50    0.10    --  -66.00 -48.00  29.59   70
 44  ω   -115.00 -80.00   0.50    0.10    --  -66.00 -48.00 -15.91   70
 45  ω   -119.00 -84.00   0.50    0.10    --  -70.00 -48.00 -40.60   70
 46  ω   -107.00 -72.00   0.50    0.10    --  -58.00 -48.00-102.09   70
 47  ω   -122.00 -87.00   0.50    0.10    --  -74.00 -52.00-120.86   70
 48  ω   -128.00 -93.00   0.50    0.10    --  -79.50 -49.00-121.08   70
 49  ω   -120.00 -83.00   0.50    0.10    --  -70.00 -44.00-112.62   74
 50  ω   -111.00 -76.00   0.50    0.10    --  -62.00 -47.00-147.64   70
 51  ω   -129.00 -92.00   0.50    0.10    --  -79.50 -44.00 -88.71   74
 52  ω    -92.00 -55.00   0.50    0.10    --  -42.00 -45.00 -90.11   74
 53  ω    -92.00 -55.00   0.50    0.10    --  -42.00 -45.00 -37.67   74
 54  ω   -130.00 -56.00   0.50    0.10    --  -79.50 -16.00 -82.66  148
 55  ω   -130.00 -91.00   0.50    0.10    --  -79.50 -41.00  64.78   78
 56  ω   -130.00 -91.00   0.50    0.10    --  -79.50 -41.00  86.31   78
 57  ω   -104.00 -67.00   0.50    0.10    --  -54.00 -44.00 173.91   74
 58  ω     31.00  93.00   0.50    0.10    --   76.32-112.00  60.00  124
 59  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 120.00  100
 60  ω     34.00  84.00   0.50    0.10    --   76.32 -95.00  60.00  100
 61  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00  90.00  100
 62  ω     34.00  84.00   0.50    0.10    --   76.32 -95.00   0.00  100
 63  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00  30.00  100
 64  ω     34.00  84.00   0.50    0.10    --   76.32 -95.00 120.00  100
 65  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 150.00  100
 66  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00  60.00  100
 67  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 -60.00  100
 68  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 -90.00  100
 69  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00-150.00  100
 70  ω     39.00  93.00   0.50    0.10    --   84.34-112.00-180.00  108
 71  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00-180.00  100
 72  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00-120.00  100
 73  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00 -30.00  100
 74  ω     42.00  92.00   0.50    0.10    --   84.34 -95.00   0.00  100
 75  ω     48.00 135.00   0.50    0.10    --   84.34  15.00  90.00  174
 76  ω     88.00 132.00   0.50    0.10    --   80.33  28.00-136.91   88
 77  ω     48.00 135.00   0.50    0.10    --   84.34  15.00-180.00  174
 78  ω     48.00 135.00   0.50    0.10    --   84.34  15.00-120.00  174
 79  ω     48.00 135.00   0.50    0.10    --   84.34  15.00 -60.00  174
 80  ω     48.00 135.00   0.50    0.10    --   84.34  15.00 120.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0160577000
_diffrn_orient_matrix_UB_12      0.0935861000
_diffrn_orient_matrix_UB_13      -0.0046498000
_diffrn_orient_matrix_UB_21      -0.0926561000
_diffrn_orient_matrix_UB_22      -0.0230965000
_diffrn_orient_matrix_UB_23      -0.0673833000
_diffrn_orient_matrix_UB_31      -0.0774265000
_diffrn_orient_matrix_UB_32      0.0254787000
_diffrn_orient_matrix_UB_33      0.0639906000
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            102629
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.829
_diffrn_reflns_theta_min         2.669
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    7.403
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       plate
_exptl_crystal_F_000             1369
_exptl_crystal_preparation
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         13696
_refine_ls_number_restraints     1354
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0471P)²+3.3003P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12611
_reflns_number_total             13696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00154d2.cif
_cod_data_source_block           1-TePF6
_cod_depositor_comments
'Adding full bibliography for 1574010--1574019.cif.'
_cod_original_cell_volume        3427.31(4)
_cod_database_code               1574015
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.20923(19) 0.54755(16) 0.58996(15) 0.0208(5) Uani 1 1 d . . . . .
N004 N 1.48265(16) 0.54937(13) 0.79641(12) 0.0182(4) Uani 1 1 d . . . . .
N005 N 0.99365(16) 0.91746(13) 0.70585(12) 0.0181(4) Uani 1 1 d . . . . .
C007 C 1.2720(2) 0.94827(17) 0.90733(16) 0.0234(5) Uani 1 1 d . . . . .
C008 C 1.16512(19) 0.53890(17) 0.51187(15) 0.0229(5) Uani 1 1 d . . . . .
H008 H 1.101769 0.500124 0.490683 0.027 Uiso 1 1 calc R U . . .
C009 C 1.18054(19) 0.88592(16) 0.88695(15) 0.0199(5) Uani 1 1 d . . . . .
C00A C 1.34672(19) 0.65533(16) 0.57602(15) 0.0204(5) Uani 1 1 d . . . . .
C00B C 1.30425(19) 0.60396(16) 0.62264(15) 0.0199(5) Uani 1 1 d . . . . .
C00C C 1.30025(19) 0.64530(17) 0.49843(16) 0.0228(5) Uani 1 1 d . . . . .
H00C H 1.330229 0.680363 0.468103 0.027 Uiso 1 1 calc R U . . .
C00D C 1.5558(2) 0.48108(16) 0.79123(16) 0.0229(5) Uani 1 1 d . . . . .
C00E C 0.9240(2) 0.98785(16) 0.70515(16) 0.0231(5) Uani 1 1 d . . . . .
C00F C 1.46430(19) 0.60735(15) 0.87362(14) 0.0183(5) Uani 1 1 d . . . . .
C00G C 1.5307(2) 0.42812(17) 0.70255(16) 0.0252(5) Uani 1 1 d . . . . .
H00A H 1.480557 0.375431 0.697355 0.030 Uiso 1 1 calc R U . . .
H00B H 1.596089 0.410250 0.679579 0.030 Uiso 1 1 calc R U . . .
C00H C 1.03346(19) 0.91942(15) 0.77874(15) 0.0187(5) Uani 1 1 d . . . . .
C00I C 1.2110(2) 0.58525(17) 0.46410(15) 0.0228(5) Uani 1 1 d . . . . .
C00J C 1.4813(2) 0.48535(16) 0.65737(15) 0.0219(5) Uani 1 1 d . . . . .
C00K C 0.9885(2) 1.06285(18) 0.68593(18) 0.0303(6) Uani 1 1 d . . . . .
H00D H 1.006123 1.043752 0.630173 0.046 Uiso 1 1 calc R U . . .
H00E H 1.053711 1.081945 0.722968 0.046 Uiso 1 1 calc R U . . .
H00F H 0.946933 1.111004 0.692318 0.046 Uiso 1 1 calc R U . . .
C00L C 1.43600(19) 0.55141(16) 0.72481(15) 0.0191(5) Uani 1 1 d . . . . .
C00M C 1.2171(2) 0.85961(17) 1.01653(16) 0.0243(5) Uani 1 1 d . . . . .
H00M H 1.198576 0.828729 1.053531 0.029 Uiso 1 1 calc R U . . .
C00N C 0.9839(2) 0.98587(16) 0.84217(15) 0.0223(5) Uani 1 1 d . . . . .
C00O C 1.3807(2) 0.58225(17) 0.91436(15) 0.0226(5) Uani 1 1 d . . . . .
C00P C 1.1531(2) 0.49789(18) 0.63964(17) 0.0269(5) Uani 1 1 d . . . . .
H00G H 1.099245 0.452693 0.604445 0.040 Uiso 1 1 calc R U . . .
H00H H 1.119179 0.537488 0.680959 0.040 Uiso 1 1 calc R U . . .
H00I H 1.204332 0.471197 0.665807 0.040 Uiso 1 1 calc R U . . .
C00Q C 1.6717(2) 0.52147(18) 0.81278(17) 0.0287(6) Uani 1 1 d . . . . .
H00J H 1.716533 0.475588 0.808185 0.043 Uiso 1 1 calc R U . . .
H00K H 1.681787 0.560122 0.868306 0.043 Uiso 1 1 calc R U . . .
H00L H 1.691204 0.554575 0.775653 0.043 Uiso 1 1 calc R U . . .
C00R C 1.3318(2) 0.96597(18) 0.98141(17) 0.0268(6) Uani 1 1 d . . . . .
H00R H 1.392356 1.008731 0.994272 0.032 Uiso 1 1 calc R U . . .
C00S C 1.00652(19) 0.85185(15) 0.63188(14) 0.0183(5) Uani 1 1 d . . . . .
C00T C 1.0903(2) 0.80090(19) 0.51140(16) 0.0273(6) Uani 1 1 d . . . . .
H00T H 1.142949 0.808462 0.477174 0.033 Uiso 1 1 calc R U . . .
C00U C 0.8268(2) 0.95449(19) 0.64317(17) 0.0300(6) Uani 1 1 d . . . . .
H00N H 0.849120 0.928816 0.589725 0.045 Uiso 1 1 calc R U . . .
H00O H 0.787876 1.002643 0.641652 0.045 Uiso 1 1 calc R U . . .
H00P H 0.781004 0.910576 0.658344 0.045 Uiso 1 1 calc R U . . .
C00V C 1.0639(2) 1.06479(17) 0.88967(17) 0.0287(6) Uani 1 1 d . . . . .
H00Q H 1.096849 1.091626 0.851927 0.043 Uiso 1 1 calc R U . . .
H00S H 1.118561 1.046242 0.920813 0.043 Uiso 1 1 calc R U . . .
H00U H 1.027388 1.106845 0.926570 0.043 Uiso 1 1 calc R U . . .
C00W C 1.08714(19) 0.86560(17) 0.58368(15) 0.0224(5) Uani 1 1 d . . . . .
C00X C 1.1550(2) 0.84030(16) 0.94266(15) 0.0216(5) Uani 1 1 d . . . . .
C00Y C 1.5637(2) 0.53496(18) 0.62100(17) 0.0269(6) Uani 1 1 d . . . . .
H00V H 1.601175 0.493758 0.584026 0.040 Uiso 1 1 calc R U . . .
H00W H 1.614447 0.574039 0.664451 0.040 Uiso 1 1 calc R U . . .
H00X H 1.528135 0.568720 0.591321 0.040 Uiso 1 1 calc R U . . .
C00Z C 1.3048(2) 0.49789(18) 0.88203(16) 0.0269(6) Uani 1 1 d . . . . .
H00Z H 1.328128 0.463041 0.830381 0.032 Uiso 1 1 calc R U . . .
C010 C 1.3643(2) 0.63885(18) 0.98840(16) 0.0264(5) Uani 1 1 d . . . . .
H010 H 1.308507 0.623060 1.016908 0.032 Uiso 1 1 calc R U . . .
C011 C 1.4280(2) 0.71760(18) 1.02087(16) 0.0298(6) Uani 1 1 d . . . . .
H011 H 1.415718 0.755328 1.071291 0.036 Uiso 1 1 calc R U . . .
C012 C 0.9336(2) 0.94260(18) 0.90095(17) 0.0275(6) Uani 1 1 d . . . . .
H01A H 0.888028 0.889106 0.870278 0.041 Uiso 1 1 calc R U . . .
H01B H 0.891372 0.982053 0.935032 0.041 Uiso 1 1 calc R U . . .
H01C H 0.989407 0.929018 0.935055 0.041 Uiso 1 1 calc R U . . .
C013 C 1.5308(2) 0.42631(18) 0.84699(17) 0.0297(6) Uani 1 1 d . . . . .
H01D H 1.459096 0.394831 0.830854 0.045 Uiso 1 1 calc R U . . .
H01E H 1.535566 0.463892 0.902734 0.045 Uiso 1 1 calc R U . . .
H01F H 1.581617 0.384891 0.843319 0.045 Uiso 1 1 calc R U . . .
C014 C 0.8961(2) 1.01130(18) 0.79162(16) 0.0261(5) Uani 1 1 d . . . . .
H01G H 0.826611 0.979434 0.794419 0.031 Uiso 1 1 calc R U . . .
H01H H 0.892490 1.074152 0.812248 0.031 Uiso 1 1 calc R U . . .
C015 C 1.0641(2) 0.76739(17) 0.92282(17) 0.0266(5) Uani 1 1 d . . . . .
H01I H 1.008678 0.778468 0.886693 0.040 Uiso 1 1 calc R U . . .
H01J H 1.035374 0.763767 0.972745 0.040 Uiso 1 1 calc R U . . .
H01K H 1.089257 0.712667 0.896165 0.040 Uiso 1 1 calc R U . . .
C016 C 0.9330(2) 0.77559(17) 0.60961(15) 0.0227(5) Uani 1 1 d . . . . .
C017 C 1.1674(2) 0.5704(2) 0.37767(16) 0.0301(6) Uani 1 1 d . . . . .
H01L H 1.208037 0.531280 0.341602 0.045 Uiso 1 1 calc R U . . .
H01M H 1.172678 0.625819 0.365492 0.045 Uiso 1 1 calc R U . . .
H01N H 1.093073 0.544506 0.369696 0.045 Uiso 1 1 calc R U . . .
C018 C 0.8624(2) 0.6847(2) 0.69658(19) 0.0332(6) Uani 1 1 d . . . . .
H01O H 0.868559 0.631936 0.653481 0.050 Uiso 1 1 calc R U . . .
H01P H 0.802509 0.673935 0.726156 0.050 Uiso 1 1 calc R U . . .
H01Q H 0.927613 0.701748 0.733747 0.050 Uiso 1 1 calc R U . . .
C019 C 1.3089(2) 0.99412(19) 0.84796(17) 0.0313(6) Uani 1 1 d . . . . .
H01R H 1.352544 0.958445 0.811544 0.047 Uiso 1 1 calc R U . . .
H01S H 1.350803 1.049907 0.877362 0.047 Uiso 1 1 calc R U . . .
H01T H 1.247491 1.003789 0.816398 0.047 Uiso 1 1 calc R U . . .
C01A C 1.5094(2) 0.74150(17) 0.98027(16) 0.0271(6) Uani 1 1 d . . . . .
H01U H 1.552747 0.795617 1.003470 0.033 Uiso 1 1 calc R U . . .
C01B C 1.3058(2) 0.44469(19) 0.94219(18) 0.0335(6) Uani 1 1 d . . . . .
H01V H 1.258911 0.389821 0.919087 0.050 Uiso 1 1 calc R U . . .
H01W H 1.281142 0.477352 0.992659 0.050 Uiso 1 1 calc R U . . .
H01X H 1.377910 0.432976 0.953188 0.050 Uiso 1 1 calc R U . . .
C01C C 1.4409(2) 0.72429(17) 0.61031(17) 0.0260(5) Uani 1 1 d . . . . .
H01Y H 1.479816 0.733400 0.566201 0.039 Uiso 1 1 calc R U . . .
H01Z H 1.487373 0.705741 0.647476 0.039 Uiso 1 1 calc R U . . .
H012 H 1.416443 0.778482 0.639499 0.039 Uiso 1 1 calc R U . . .
C01D C 0.9413(2) 0.71337(17) 0.53698(16) 0.0264(5) Uani 1 1 d . . . . .
H013 H 0.892923 0.661305 0.520521 0.032 Uiso 1 1 calc R U . . .
C01E C 1.5294(2) 0.68801(16) 0.90598(15) 0.0227(5) Uani 1 1 d . . . . .
C01F C 1.1716(2) 0.94455(18) 0.60584(17) 0.0256(5) Uani 1 1 d . . . . .
H014 H 1.157988 0.985232 0.658211 0.031 Uiso 1 1 calc R U . . .
C01G C 1.3054(2) 0.92273(18) 1.03754(16) 0.0256(5) Uani 1 1 d . . . . .
C01H C 1.0186(2) 0.72623(18) 0.48864(17) 0.0300(6) Uani 1 1 d . . . . .
H015 H 1.022558 0.683188 0.439123 0.036 Uiso 1 1 calc R U . . .
C01I C 1.1910(2) 0.5148(2) 0.86488(18) 0.0341(6) Uani 1 1 d . . . . .
H016 H 1.189183 0.547698 0.825693 0.051 Uiso 1 1 calc R U . . .
H017 H 1.166570 0.548015 0.915189 0.051 Uiso 1 1 calc R U . . .
H018 H 1.144819 0.459451 0.842802 0.051 Uiso 1 1 calc R U . . .
C01J C 0.8446(2) 0.75775(18) 0.65950(16) 0.0255(5) Uani 1 1 d . . . . .
H019 H 0.842488 0.811714 0.704584 0.031 Uiso 1 1 calc R U . . .
C01K C 1.1670(2) 0.9914(2) 0.54056(19) 0.0341(6) Uani 1 1 d . . . . .
H020 H 1.189182 0.955040 0.490687 0.051 Uiso 1 1 calc R U . . .
H021 H 1.214390 1.046426 0.559264 0.051 Uiso 1 1 calc R U . . .
H022 H 1.094471 1.002601 0.530163 0.051 Uiso 1 1 calc R U . . .
C01L C 1.4009(2) 0.42713(17) 0.58823(16) 0.0283(6) Uani 1 1 d . . . . .
H023 H 1.373044 0.461970 0.556031 0.042 Uiso 1 1 calc R U . . .
H024 H 1.342668 0.400595 0.610711 0.042 Uiso 1 1 calc R U . . .
H025 H 1.435660 0.381674 0.553827 0.042 Uiso 1 1 calc R U . . .
C01N C 1.2835(2) 0.9207(2) 0.61528(18) 0.0323(6) Uani 1 1 d . . . . .
H026 H 1.296856 0.879033 0.565011 0.048 Uiso 1 1 calc R U . . .
H027 H 1.289768 0.894961 0.659638 0.048 Uiso 1 1 calc R U . . .
H028 H 1.335289 0.972993 0.627228 0.048 Uiso 1 1 calc R U . . .
C01O C 1.6020(2) 0.80160(19) 0.84108(19) 0.0343(6) Uani 1 1 d . . . . .
H029 H 1.663670 0.820786 0.817124 0.051 Uiso 1 1 calc R U . . .
H02A H 1.591208 0.847615 0.889235 0.051 Uiso 1 1 calc R U . . .
H02B H 1.539164 0.788431 0.801700 0.051 Uiso 1 1 calc R U . . .
C01P C 0.7360(2) 0.7339(2) 0.60835(19) 0.0343(7) Uani 1 1 d . . . . .
H02C H 0.727817 0.775624 0.578172 0.051 Uiso 1 1 calc R U . . .
H02D H 0.679721 0.735127 0.643975 0.051 Uiso 1 1 calc R U . . .
H02E H 0.731388 0.675641 0.570422 0.051 Uiso 1 1 calc R U . . .
C01R C 1.6205(2) 0.71993(17) 0.86489(17) 0.0270(6) Uani 1 1 d . . . . .
H02F H 1.627708 0.672980 0.814635 0.032 Uiso 1 1 calc R U . . .
C01S C 1.3714(2) 0.9433(2) 1.11788(17) 0.0330(6) Uani 1 1 d . . . . .
H02G H 1.443559 0.931079 1.108889 0.049 Uiso 1 1 calc R U . . .
H02H H 1.340412 0.907498 1.149488 0.049 Uiso 1 1 calc R U . . .
H02I H 1.373043 1.004583 1.147419 0.049 Uiso 1 1 calc R U . . .
C01T C 1.7257(2) 0.7396(2) 0.9203(2) 0.0361(7) Uani 1 1 d . . . . .
H02J H 1.784922 0.746111 0.888706 0.054 Uiso 1 1 calc R U . . .
H02K H 1.732830 0.691782 0.943218 0.054 Uiso 1 1 calc R U . . .
H02L H 1.726147 0.793272 0.964060 0.054 Uiso 1 1 calc R U . . .
Te3_1 Te 1.16035(2) 0.75587(2) 0.71069(2) 0.02088(5) Uani 1 1 d . . . . .
B4_1 B 1.1172(2) 0.86431(17) 0.80085(17) 0.0186(5) Uani 1 1 d . . . . .
Te2_1 Te 1.30935(2) 0.71374(2) 0.80638(2) 0.02291(5) Uani 1 1 d . . . . .
B1_1 B 1.3576(2) 0.61057(17) 0.70910(17) 0.0188(5) Uani 1 1 d . . . . .
P1_2 P 0.2208(3) 0.7523(3) 0.2437(3) 0.0495(7) Uani 0.435(3) 1 d D U P A 1
F1_2 F 0.1180(5) 0.7679(4) 0.1961(3) 0.0599(11) Uani 0.435(3) 1 d D U P A 1
F2_2 F 0.2838(6) 0.7296(5) 0.1668(4) 0.0723(12) Uani 0.435(3) 1 d D U P A 1
F3_2 F 0.3247(5) 0.7421(4) 0.2984(5) 0.0758(12) Uani 0.435(3) 1 d D U P A 1
F4_2 F 0.1663(5) 0.7779(4) 0.3242(3) 0.0579(11) Uani 0.435(3) 1 d D U P A 1
F5_2 F 0.2675(7) 0.8509(4) 0.2532(4) 0.0659(12) Uani 0.435(3) 1 d D U P A 1
F6_2 F 0.1729(6) 0.6531(4) 0.2302(4) 0.0690(11) Uani 0.435(3) 1 d D U P A 1
P1_3 P 0.2601(6) 0.7675(5) 0.2611(5) 0.0509(8) Uani 0.306(3) 1 d D U P B 2
F1_3 F 0.1314(6) 0.7472(6) 0.2552(6) 0.0714(13) Uani 0.306(3) 1 d D U P B 2
F2_3 F 0.2544(9) 0.8660(5) 0.2771(6) 0.0626(14) Uani 0.306(3) 1 d D U P B 2
F3_3 F 0.3793(6) 0.7786(6) 0.2564(6) 0.0712(14) Uani 0.306(3) 1 d D U P B 2
F4_3 F 0.2532(7) 0.6663(5) 0.2443(5) 0.0568(12) Uani 0.306(3) 1 d D U P B 2
F5_3 F 0.2601(8) 0.7858(6) 0.3533(5) 0.0719(13) Uani 0.306(3) 1 d D U P B 2
F6_3 F 0.2412(8) 0.7406(7) 0.1604(5) 0.0674(14) Uani 0.306(3) 1 d D U P B 2
P1_4 P 0.2478(9) 0.7607(9) 0.2558(8) 0.0558(10) Uani 0.225(3) 1 d D U P C 3
F1_4 F 0.1819(10) 0.8026(7) 0.2033(6) 0.0625(13) Uani 0.225(3) 1 d D U P C 3
F2_4 F 0.1399(8) 0.6959(8) 0.2582(7) 0.0619(13) Uani 0.225(3) 1 d D U P C 3
F3_4 F 0.3080(10) 0.7052(8) 0.2955(8) 0.0671(14) Uani 0.225(3) 1 d D U P C 3
F4_4 F 0.3495(9) 0.8194(7) 0.2499(7) 0.0704(14) Uani 0.225(3) 1 d D U P C 3
F5_4 F 0.2503(10) 0.6899(7) 0.1650(7) 0.0661(15) Uani 0.225(3) 1 d D U P C 3
F6_4 F 0.2247(10) 0.8267(7) 0.3392(6) 0.0619(14) Uani 0.225(3) 1 d D U P C 3
C1_5 C 0.5448(10) 0.9412(4) 0.5375(5) 0.0599(19) Uani 0.5 1 d D U P D -1
C2_5 C 0.4857(11) 0.8983(4) 0.4642(6) 0.069(2) Uani 0.5 1 d D U P D -1
C3_5 C 0.4389(11) 0.9450(5) 0.4192(6) 0.071(2) Uani 0.5 1 d D U P D -1
H3_5 H 0.397545 0.915960 0.369193 0.085 Uiso 0.5 1 calc R U P D -1
C4_5 C 0.4534(11) 1.0348(5) 0.4483(6) 0.068(2) Uani 0.5 1 d D U P D -1
H4_5 H 0.421701 1.067101 0.417614 0.082 Uiso 0.5 1 calc R U P D -1
C5_5 C 0.5132(10) 1.0781(4) 0.5211(6) 0.061(2) Uani 0.5 1 d D U P D -1
H5_5 H 0.522783 1.139507 0.540088 0.074 Uiso 0.5 1 calc R U P D -1
C6_5 C 0.5591(10) 1.0310(4) 0.5663(6) 0.060(2) Uani 0.5 1 d D U P D -1
H6_5 H 0.599975 1.059968 0.616483 0.072 Uiso 0.5 1 calc R U P D -1
F1_5 F 0.5824(5) 0.9005(4) 0.5787(4) 0.100(2) Uani 0.5 1 d D U P D -1
F2_5 F 0.4669(5) 0.8174(4) 0.4399(4) 0.0991(19) Uani 0.5 1 d D U P D -1
C1_6 C 0.0081(5) 0.6020(2) 0.0474(3) 0.0469(15) Uani 0.5 1 d DG U P E -1
C2_6 C -0.0531(4) 0.5603(3) -0.0256(3) 0.0403(14) Uani 0.5 1 d DG U P E -1
C3_6 C -0.0569(4) 0.4715(3) -0.0598(2) 0.0441(15) Uani 0.5 1 d DG U P E -1
H3_6 H -0.098713 0.443039 -0.109692 0.053 Uiso 0.5 1 calc R U P E -1
C4_6 C 0.0004(5) 0.4245(2) -0.0210(3) 0.0456(16) Uani 0.5 1 d DG U P E -1
H4_6 H -0.002256 0.363783 -0.044320 0.055 Uiso 0.5 1 calc R U P E -1
C5_6 C 0.0615(5) 0.4662(3) 0.0521(3) 0.0468(17) Uani 0.5 1 d DG U P E -1
H5_6 H 0.100696 0.433977 0.078596 0.056 Uiso 0.5 1 calc R U P E -1
C6_6 C 0.0654(4) 0.5549(3) 0.0862(2) 0.0472(16) Uani 0.5 1 d DG U P E -1
H6_6 H 0.107192 0.583427 0.136142 0.057 Uiso 0.5 1 calc R U P E -1
F1_6 F 0.0103(4) 0.6794(3) 0.0764(3) 0.0753(14) Uani 0.5 1 d D U P E -1
F2_6 F -0.1048(3) 0.5995(3) -0.0644(3) 0.0669(13) Uani 0.5 1 d D U P E -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 '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
-1 0 0 0.0501
-1 0 -1 0.0617
1 -1 2 0.0387
2 -1 -2 0.0745
-2 1 2 0.0642
0 1 -1 0.0230
0 -1 1 0.0116
1 1 0 0.0380
1 2 -1 0.0259
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
C008 C1 C00B 120.2(2) . . ?
C008 C1 C00P 119.2(2) . . ?
C00B C1 C00P 120.6(2) . . ?
C00L N004 C00F 123.1(2) . . ?
C00L N004 C00D 115.3(2) . . ?
C00F N004 C00D 121.56(19) . . ?
C00H N005 C00S 124.6(2) . . ?
C00H N005 C00E 114.2(2) . . ?
C00S N005 C00E 121.05(19) . . ?
C00R C007 C009 120.4(2) . . ?
C00R C007 C019 118.7(2) . . ?
C009 C007 C019 120.8(2) . . ?
C00I C008 C1 122.0(2) . . ?
C00I C008 H008 119.0 . . ?
C1 C008 H008 119.0 . . ?
C007 C009 C00X 118.0(2) . . ?
C007 C009 B4_1 119.1(2) . . ?
C00X C009 B4_1 122.7(2) . . ?
C00C C00A C00B 120.5(2) . . ?
C00C C00A C01C 118.6(2) . . ?
C00B C00A C01C 120.8(2) . . ?
C00A C00B C1 117.5(2) . . ?
C00A C00B B1_1 122.0(2) . . ?
C1 C00B B1_1 120.5(2) . . ?
C00A C00C C00I 121.7(2) . . ?
C00A C00C H00C 119.1 . . ?
C00I C00C H00C 119.1 . . ?
N004 C00D C013 112.3(2) . . ?
N004 C00D C00G 100.75(19) . . ?
C013 C00D C00G 111.5(2) . . ?
N004 C00D C00Q 111.8(2) . . ?
C013 C00D C00Q 107.7(2) . . ?
C00G C00D C00Q 112.8(2) . . ?
C014 C00E C00U 112.7(2) . . ?
C014 C00E C00K 112.9(2) . . ?
C00U C00E C00K 108.9(2) . . ?
C014 C00E N005 100.49(19) . . ?
C00U C00E N005 112.3(2) . . ?
C00K C00E N005 109.4(2) . . ?
C00O C00F C01E 121.3(2) . . ?
C00O C00F N004 119.0(2) . . ?
C01E C00F N004 119.7(2) . . ?
C00D C00G C00J 107.7(2) . . ?
C00D C00G H00A 110.2 . . ?
C00J C00G H00A 110.2 . . ?
C00D C00G H00B 110.2 . . ?
C00J C00G H00B 110.2 . . ?
H00A C00G H00B 108.5 . . ?
N005 C00H C00N 109.1(2) . . ?
N005 C00H B4_1 127.6(2) . . ?
C00N C00H B4_1 123.3(2) . . ?
C008 C00I C00C 117.7(2) . . ?
C008 C00I C017 121.6(2) . . ?
C00C C00I C017 120.7(2) . . ?
C01L C00J C00Y 108.2(2) . . ?
C01L C00J C00G 108.5(2) . . ?
C00Y C00J C00G 112.6(2) . . ?
C01L C00J C00L 116.2(2) . . ?
C00Y C00J C00L 108.4(2) . . ?
C00G C00J C00L 103.0(2) . . ?
C00E C00K H00D 109.5 . . ?
C00E C00K H00E 109.5 . . ?
H00D C00K H00E 109.5 . . ?
C00E C00K H00F 109.5 . . ?
H00D C00K H00F 109.5 . . ?
H00E C00K H00F 109.5 . . ?
N004 C00L B1_1 128.4(2) . . ?
N004 C00L C00J 107.6(2) . . ?
B1_1 C00L C00J 123.8(2) . . ?
C01G C00M C00X 121.9(2) . . ?
C01G C00M H00M 119.0 . . ?
C00X C00M H00M 119.0 . . ?
C00H C00N C012 109.9(2) . . ?
C00H C00N C00V 112.8(2) . . ?
C012 C00N C00V 109.7(2) . . ?
C00H C00N C014 103.3(2) . . ?
C012 C00N C014 109.3(2) . . ?
C00V C00N C014 111.7(2) . . ?
C010 C00O C00F 118.2(2) . . ?
C010 C00O C00Z 117.5(2) . . ?
C00F C00O C00Z 124.3(2) . . ?
C1 C00P H00G 109.5 . . ?
C1 C00P H00H 109.5 . . ?
H00G C00P H00H 109.5 . . ?
C1 C00P H00I 109.5 . . ?
H00G C00P H00I 109.5 . . ?
H00H C00P H00I 109.5 . . ?
C00D C00Q H00J 109.5 . . ?
C00D C00Q H00K 109.5 . . ?
H00J C00Q H00K 109.5 . . ?
C00D C00Q H00L 109.5 . . ?
H00J C00Q H00L 109.5 . . ?
H00K C00Q H00L 109.5 . . ?
C007 C00R C01G 121.9(3) . . ?
C007 C00R H00R 119.1 . . ?
C01G C00R H00R 119.1 . . ?
C016 C00S C00W 122.1(2) . . ?
C016 C00S N005 116.8(2) . . ?
C00W C00S N005 121.0(2) . . ?
C01H C00T C00W 121.4(3) . . ?
C01H C00T H00T 119.3 . . ?
C00W C00T H00T 119.3 . . ?
C00E C00U H00N 109.5 . . ?
C00E C00U H00O 109.5 . . ?
H00N C00U H00O 109.5 . . ?
C00E C00U H00P 109.5 . . ?
H00N C00U H00P 109.5 . . ?
H00O C00U H00P 109.5 . . ?
C00N C00V H00Q 109.5 . . ?
C00N C00V H00S 109.5 . . ?
H00Q C00V H00S 109.5 . . ?
C00N C00V H00U 109.5 . . ?
H00Q C00V H00U 109.5 . . ?
H00S C00V H00U 109.5 . . ?
C00T C00W C00S 117.2(2) . . ?
C00T C00W C01F 118.1(2) . . ?
C00S C00W C01F 124.8(2) . . ?
C00M C00X C009 120.1(2) . . ?
C00M C00X C015 118.4(2) . . ?
C009 C00X C015 121.5(2) . . ?
C00J C00Y H00V 109.5 . . ?
C00J C00Y H00W 109.5 . . ?
H00V C00Y H00W 109.5 . . ?
C00J C00Y H00X 109.5 . . ?
H00V C00Y H00X 109.5 . . ?
H00W C00Y H00X 109.5 . . ?
C00O C00Z C01I 111.5(2) . . ?
C00O C00Z C01B 111.0(2) . . ?
C01I C00Z C01B 108.7(2) . . ?
C00O C00Z H00Z 108.5 . . ?
C01I C00Z H00Z 108.5 . . ?
C01B C00Z H00Z 108.5 . . ?
C011 C010 C00O 121.0(3) . . ?
C011 C010 H010 119.5 . . ?
C00O C010 H010 119.5 . . ?
C01A C011 C010 120.2(3) . . ?
C01A C011 H011 119.9 . . ?
C010 C011 H011 119.9 . . ?
C00N C012 H01A 109.5 . . ?
C00N C012 H01B 109.5 . . ?
H01A C012 H01B 109.5 . . ?
C00N C012 H01C 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00D C013 H01D 109.5 . . ?
C00D C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
C00D C013 H01F 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C00E C014 C00N 106.9(2) . . ?
C00E C014 H01G 110.3 . . ?
C00N C014 H01G 110.3 . . ?
C00E C014 H01H 110.3 . . ?
C00N C014 H01H 110.3 . . ?
H01G C014 H01H 108.6 . . ?
C00X C015 H01I 109.5 . . ?
C00X C015 H01J 109.5 . . ?
H01I C015 H01J 109.5 . . ?
C00X C015 H01K 109.5 . . ?
H01I C015 H01K 109.5 . . ?
H01J C015 H01K 109.5 . . ?
C01D C016 C00S 117.7(2) . . ?
C01D C016 C01J 118.2(2) . . ?
C00S C016 C01J 124.1(2) . . ?
C00I C017 H01L 109.5 . . ?
C00I C017 H01M 109.5 . . ?
H01L C017 H01M 109.5 . . ?
C00I C017 H01N 109.5 . . ?
H01L C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C01J C018 H01O 109.5 . . ?
C01J C018 H01P 109.5 . . ?
H01O C018 H01P 109.5 . . ?
C01J C018 H01Q 109.5 . . ?
H01O C018 H01Q 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
C007 C019 H01R 109.5 . . ?
C007 C019 H01S 109.5 . . ?
H01R C019 H01S 109.5 . . ?
C007 C019 H01T 109.5 . . ?
H01R C019 H01T 109.5 . . ?
H01S C019 H01T 109.5 . . ?
C011 C01A C01E 121.5(3) . . ?
C011 C01A H01U 119.3 . . ?
C01E C01A H01U 119.3 . . ?
C00Z C01B H01V 109.5 . . ?
C00Z C01B H01W 109.5 . . ?
H01V C01B H01W 109.5 . . ?
C00Z C01B H01X 109.5 . . ?
H01V C01B H01X 109.5 . . ?
H01W C01B H01X 109.5 . . ?
C00A C01C H01Y 109.5 . . ?
C00A C01C H01Z 109.5 . . ?
H01Y C01C H01Z 109.5 . . ?
C00A C01C H012 109.5 . . ?
H01Y C01C H012 109.5 . . ?
H01Z C01C H012 109.5 . . ?
C01H C01D C016 121.0(3) . . ?
C01H C01D H013 119.5 . . ?
C016 C01D H013 119.5 . . ?
C01A C01E C00F 117.8(2) . . ?
C01A C01E C01R 118.0(2) . . ?
C00F C01E C01R 124.2(2) . . ?
C00W C01F C01N 112.3(2) . . ?
C00W C01F C01K 110.4(2) . . ?
C01N C01F C01K 108.2(2) . . ?
C00W C01F H014 108.6 . . ?
C01N C01F H014 108.6 . . ?
C01K C01F H014 108.6 . . ?
C00M C01G C00R 117.7(2) . . ?
C00M C01G C01S 121.3(3) . . ?
C00R C01G C01S 120.9(3) . . ?
C01D C01H C00T 120.7(3) . . ?
C01D C01H H015 119.6 . . ?
C00T C01H H015 119.6 . . ?
C00Z C01I H016 109.5 . . ?
C00Z C01I H017 109.5 . . ?
H016 C01I H017 109.5 . . ?
C00Z C01I H018 109.5 . . ?
H016 C01I H018 109.5 . . ?
H017 C01I H018 109.5 . . ?
C016 C01J C018 112.3(2) . . ?
C016 C01J C01P 111.4(2) . . ?
C018 C01J C01P 108.6(2) . . ?
C016 C01J H019 108.1 . . ?
C018 C01J H019 108.1 . . ?
C01P C01J H019 108.1 . . ?
C01F C01K H020 109.5 . . ?
C01F C01K H021 109.5 . . ?
H020 C01K H021 109.5 . . ?
C01F C01K H022 109.5 . . ?
H020 C01K H022 109.5 . . ?
H021 C01K H022 109.5 . . ?
C00J C01L H023 109.5 . . ?
C00J C01L H024 109.5 . . ?
H023 C01L H024 109.5 . . ?
C00J C01L H025 109.5 . . ?
H023 C01L H025 109.5 . . ?
H024 C01L H025 109.5 . . ?
C01F C01N H026 109.5 . . ?
C01F C01N H027 109.5 . . ?
H026 C01N H027 109.5 . . ?
C01F C01N H028 109.5 . . ?
H026 C01N H028 109.5 . . ?
H027 C01N H028 109.5 . . ?
C01R C01O H029 109.5 . . ?
C01R C01O H02A 109.5 . . ?
H029 C01O H02A 109.5 . . ?
C01R C01O H02B 109.5 . . ?
H029 C01O H02B 109.5 . . ?
H02A C01O H02B 109.5 . . ?
C01J C01P H02C 109.5 . . ?
C01J C01P H02D 109.5 . . ?
H02C C01P H02D 109.5 . . ?
C01J C01P H02E 109.5 . . ?
H02C C01P H02E 109.5 . . ?
H02D C01P H02E 109.5 . . ?
C01E C01R C01O 112.7(2) . . ?
C01E C01R C01T 110.8(2) . . ?
C01O C01R C01T 108.6(2) . . ?
C01E C01R H02F 108.2 . . ?
C01O C01R H02F 108.2 . . ?
C01T C01R H02F 108.2 . . ?
C01G C01S H02G 109.5 . . ?
C01G C01S H02H 109.5 . . ?
H02G C01S H02H 109.5 . . ?
C01G C01S H02I 109.5 . . ?
H02G C01S H02I 109.5 . . ?
H02H C01S H02I 109.5 . . ?
C01R C01T H02J 109.5 . . ?
C01R C01T H02K 109.5 . . ?
H02J C01T H02K 109.5 . . ?
C01R C01T H02L 109.5 . . ?
H02J C01T H02L 109.5 . . ?
H02K C01T H02L 109.5 . . ?
B4_1 Te3_1 Te2_1 97.41(8) . . ?
C00H B4_1 C009 123.9(2) . . ?
C00H B4_1 Te3_1 120.95(18) . . ?
C009 B4_1 Te3_1 115.03(17) . . ?
B1_1 Te2_1 Te3_1 95.25(7) . . ?
C00L B1_1 C00B 123.8(2) . . ?
C00L B1_1 Te2_1 122.51(18) . . ?
C00B B1_1 Te2_1 113.68(17) . . ?
F4_2 P1_2 F2_2 175.7(5) . . ?
F4_2 P1_2 F1_2 89.3(3) . . ?
F2_2 P1_2 F1_2 94.4(4) . . ?
F4_2 P1_2 F5_2 93.0(4) . . ?
F2_2 P1_2 F5_2 84.9(4) . . ?
F1_2 P1_2 F5_2 87.3(4) . . ?
F4_2 P1_2 F6_2 88.8(4) . . ?
F2_2 P1_2 F6_2 93.4(4) . . ?
F1_2 P1_2 F6_2 91.2(4) . . ?
F5_2 P1_2 F6_2 177.6(4) . . ?
F4_2 P1_2 F3_2 87.1(4) . . ?
F2_2 P1_2 F3_2 89.1(5) . . ?
F1_2 P1_2 F3_2 175.7(4) . . ?
F5_2 P1_2 F3_2 90.5(5) . . ?
F6_2 P1_2 F3_2 91.1(4) . . ?
F3_3 P1_3 F5_3 99.1(7) . . ?
F3_3 P1_3 F2_3 92.9(7) . . ?
F5_3 P1_3 F2_3 85.8(6) . . ?
F3_3 P1_3 F4_3 92.9(6) . . ?
F5_3 P1_3 F4_3 93.9(6) . . ?
F2_3 P1_3 F4_3 174.1(7) . . ?
F3_3 P1_3 F1_3 173.1(8) . . ?
F5_3 P1_3 F1_3 86.8(6) . . ?
F2_3 P1_3 F1_3 90.9(6) . . ?
F4_3 P1_3 F1_3 83.2(6) . . ?
F3_3 P1_3 F6_3 89.2(7) . . ?
F5_3 P1_3 F6_3 171.3(7) . . ?
F2_3 P1_3 F6_3 96.5(7) . . ?
F4_3 P1_3 F6_3 82.9(6) . . ?
F1_3 P1_3 F6_3 84.7(6) . . ?
F3_4 P1_4 F1_4 170.2(12) . . ?
F3_4 P1_4 F4_4 93.8(9) . . ?
F1_4 P1_4 F4_4 90.3(10) . . ?
F3_4 P1_4 F6_4 95.2(9) . . ?
F1_4 P1_4 F6_4 93.5(8) . . ?
F4_4 P1_4 F6_4 93.0(9) . . ?
F3_4 P1_4 F2_4 86.5(9) . . ?
F1_4 P1_4 F2_4 89.0(8) . . ?
F4_4 P1_4 F2_4 177.6(12) . . ?
F6_4 P1_4 F2_4 89.3(9) . . ?
F3_4 P1_4 F5_4 90.4(9) . . ?
F1_4 P1_4 F5_4 80.3(8) . . ?
F4_4 P1_4 F5_4 94.2(9) . . ?
F6_4 P1_4 F5_4 170.5(9) . . ?
F2_4 P1_4 F5_4 83.4(8) . . ?
F1_5 C1_5 C2_5 120.2(5) . . ?
F1_5 C1_5 C6_5 119.0(5) . . ?
C2_5 C1_5 C6_5 120.7(4) . . ?
F2_5 C2_5 C1_5 121.3(5) . . ?
F2_5 C2_5 C3_5 118.5(5) . . ?
C1_5 C2_5 C3_5 120.0(4) . . ?
C2_5 C3_5 C4_5 119.0(4) . . ?
C2_5 C3_5 H3_5 120.5 . . ?
C4_5 C3_5 H3_5 120.5 . . ?
C5_5 C4_5 C3_5 121.2(4) . . ?
C5_5 C4_5 H4_5 119.4 . . ?
C3_5 C4_5 H4_5 119.4 . . ?
C4_5 C5_5 C6_5 119.5(4) . . ?
C4_5 C5_5 H5_5 120.2 . . ?
C6_5 C5_5 H5_5 120.2 . . ?
C5_5 C6_5 C1_5 119.5(4) . . ?
C5_5 C6_5 H6_5 120.3 . . ?
C1_5 C6_5 H6_5 120.3 . . ?
F1_6 C1_6 C2_6 119.1(4) . . ?
F1_6 C1_6 C6_6 120.9(4) . . ?
C2_6 C1_6 C6_6 120.0 . . ?
F2_6 C2_6 C1_6 123.0(4) . . ?
F2_6 C2_6 C3_6 117.0(4) . . ?
C1_6 C2_6 C3_6 120.0 . . ?
C4_6 C3_6 C2_6 120.0 . . ?
C4_6 C3_6 H3_6 120.0 . . ?
C2_6 C3_6 H3_6 120.0 . . ?
C3_6 C4_6 C5_6 120.0 . . ?
C3_6 C4_6 H4_6 120.0 . . ?
C5_6 C4_6 H4_6 120.0 . . ?
C6_6 C5_6 C4_6 120.0 . . ?
C6_6 C5_6 H5_6 120.0 . . ?
C4_6 C5_6 H5_6 120.0 . . ?
C5_6 C6_6 C1_6 120.0 . . ?
C5_6 C6_6 H6_6 120.0 . . ?
C1_6 C6_6 H6_6 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C008 1.395(4) . ?
C1 C00B 1.414(3) . ?
C1 C00P 1.508(4) . ?
N004 C00L 1.353(3) . ?
N004 C00F 1.454(3) . ?
N004 C00D 1.519(3) . ?
N005 C00H 1.322(3) . ?
N005 C00S 1.450(3) . ?
N005 C00E 1.530(3) . ?
C007 C00R 1.388(4) . ?
C007 C009 1.413(4) . ?
C007 C019 1.509(4) . ?
C008 C00I 1.390(4) . ?
C008 H008 0.9500 . ?
C009 C00X 1.413(4) . ?
C009 B4_1 1.576(4) . ?
C00A C00C 1.392(4) . ?
C00A C00B 1.414(4) . ?
C00A C01C 1.511(3) . ?
C00B B1_1 1.575(4) . ?
C00C C00I 1.392(4) . ?
C00C H00C 0.9500 . ?
C00D C013 1.520(4) . ?
C00D C00G 1.526(4) . ?
C00D C00Q 1.529(4) . ?
C00E C014 1.519(4) . ?
C00E C00U 1.526(4) . ?
C00E C00K 1.527(4) . ?
C00F C00O 1.410(4) . ?
C00F C01E 1.415(3) . ?
C00G C00J 1.538(3) . ?
C00G H00A 0.9900 . ?
C00G H00B 0.9900 . ?
C00H C00N 1.535(3) . ?
C00H B4_1 1.567(4) . ?
C00I C017 1.507(3) . ?
C00J C01L 1.535(3) . ?
C00J C00Y 1.537(4) . ?
C00J C00L 1.542(3) . ?
C00K H00D 0.9800 . ?
C00K H00E 0.9800 . ?
C00K H00F 0.9800 . ?
C00L B1_1 1.528(4) . ?
C00M C01G 1.391(4) . ?
C00M C00X 1.396(4) . ?
C00M H00M 0.9500 . ?
C00N C012 1.535(4) . ?
C00N C00V 1.537(4) . ?
C00N C014 1.543(4) . ?
C00O C010 1.397(4) . ?
C00O C00Z 1.526(4) . ?
C00P H00G 0.9800 . ?
C00P H00H 0.9800 . ?
C00P H00I 0.9800 . ?
C00Q H00J 0.9800 . ?
C00Q H00K 0.9800 . ?
C00Q H00L 0.9800 . ?
C00R C01G 1.395(4) . ?
C00R H00R 0.9500 . ?
C00S C016 1.411(3) . ?
C00S C00W 1.412(4) . ?
C00T C01H 1.379(4) . ?
C00T C00W 1.396(4) . ?
C00T H00T 0.9500 . ?
C00U H00N 0.9800 . ?
C00U H00O 0.9800 . ?
C00U H00P 0.9800 . ?
C00V H00Q 0.9800 . ?
C00V H00S 0.9800 . ?
C00V H00U 0.9800 . ?
C00W C01F 1.522(4) . ?
C00X C015 1.511(4) . ?
C00Y H00V 0.9800 . ?
C00Y H00W 0.9800 . ?
C00Y H00X 0.9800 . ?
C00Z C01I 1.536(4) . ?
C00Z C01B 1.537(4) . ?
C00Z H00Z 1.0000 . ?
C010 C011 1.384(4) . ?
C010 H010 0.9500 . ?
C011 C01A 1.380(4) . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C014 H01G 0.9900 . ?
C014 H01H 0.9900 . ?
C015 H01I 0.9800 . ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C016 C01D 1.393(4) . ?
C016 C01J 1.525(4) . ?
C017 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C018 C01J 1.536(4) . ?
C018 H01O 0.9800 . ?
C018 H01P 0.9800 . ?
C018 H01Q 0.9800 . ?
C019 H01R 0.9800 . ?
C019 H01S 0.9800 . ?
C019 H01T 0.9800 . ?
C01A C01E 1.394(4) . ?
C01A H01U 0.9500 . ?
C01B H01V 0.9800 . ?
C01B H01W 0.9800 . ?
C01B H01X 0.9800 . ?
C01C H01Y 0.9800 . ?
C01C H01Z 0.9800 . ?
C01C H012 0.9800 . ?
C01D C01H 1.379(4) . ?
C01D H013 0.9500 . ?
C01E C01R 1.527(4) . ?
C01F C01N 1.534(4) . ?
C01F C01K 1.539(4) . ?
C01F H014 1.0000 . ?
C01G C01S 1.509(3) . ?
C01H H015 0.9500 . ?
C01I H016 0.9800 . ?
C01I H017 0.9800 . ?
C01I H018 0.9800 . ?
C01J C01P 1.543(4) . ?
C01J H019 1.0000 . ?
C01K H020 0.9800 . ?
C01K H021 0.9800 . ?
C01K H022 0.9800 . ?
C01L H023 0.9800 . ?
C01L H024 0.9800 . ?
C01L H025 0.9800 . ?
C01N H026 0.9800 . ?
C01N H027 0.9800 . ?
C01N H028 0.9800 . ?
C01O C01R 1.538(4) . ?
C01O H029 0.9800 . ?
C01O H02A 0.9800 . ?
C01O H02B 0.9800 . ?
C01P H02C 0.9800 . ?
C01P H02D 0.9800 . ?
C01P H02E 0.9800 . ?
C01R C01T 1.545(4) . ?
C01R H02F 1.0000 . ?
C01S H02G 0.9800 . ?
C01S H02H 0.9800 . ?
C01S H02I 0.9800 . ?
C01T H02J 0.9800 . ?
C01T H02K 0.9800 . ?
C01T H02L 0.9800 . ?
Te3_1 B4_1 2.152(3) . ?
Te3_1 Te2_1 2.7149(2) . ?
Te2_1 B1_1 2.193(3) . ?
P1_2 F4_2 1.577(6) . ?
P1_2 F2_2 1.584(7) . ?
P1_2 F1_2 1.588(6) . ?
P1_2 F5_2 1.606(8) . ?
P1_2 F6_2 1.607(7) . ?
P1_2 F3_2 1.631(7) . ?
P1_3 F3_3 1.527(9) . ?
P1_3 F5_3 1.543(11) . ?
P1_3 F2_3 1.558(10) . ?
P1_3 F4_3 1.579(10) . ?
P1_3 F1_3 1.634(10) . ?
P1_3 F6_3 1.670(12) . ?
P1_4 F3_4 1.524(12) . ?
P1_4 F1_4 1.544(12) . ?
P1_4 F4_4 1.555(14) . ?
P1_4 F6_4 1.607(15) . ?
P1_4 F2_4 1.653(14) . ?
P1_4 F5_4 1.672(15) . ?
C1_5 F1_5 1.215(6) . ?
C1_5 C2_5 1.385(3) . ?
C1_5 C6_5 1.388(4) . ?
C2_5 F2_5 1.252(6) . ?
C2_5 C3_5 1.387(4) . ?
C3_5 C4_5 1.389(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.385(4) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.388(4) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 F1_6 1.212(6) . ?
C1_6 C2_6 1.3900 . ?
C1_6 C6_6 1.3900 . ?
C2_6 F2_6 1.256(6) . ?
C2_6 C3_6 1.3900 . ?
C3_6 C4_6 1.3900 . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.3900 . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.3900 . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
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
C00B C1 C008 C00I -0.8(4) . . . . ?
C00P C1 C008 C00I 177.7(2) . . . . ?
C00R C007 C009 C00X -2.5(4) . . . . ?
C019 C007 C009 C00X 174.9(2) . . . . ?
C00R C007 C009 B4_1 -177.3(2) . . . . ?
C019 C007 C009 B4_1 0.2(4) . . . . ?
C00C C00A C00B C1 -4.7(3) . . . . ?
C01C C00A C00B C1 173.1(2) . . . . ?
C00C C00A C00B B1_1 177.2(2) . . . . ?
C01C C00A C00B B1_1 -5.0(4) . . . . ?
C008 C1 C00B C00A 5.0(4) . . . . ?
C00P C1 C00B C00A -173.5(2) . . . . ?
C008 C1 C00B B1_1 -176.9(2) . . . . ?
C00P C1 C00B B1_1 4.6(4) . . . . ?
C00B C00A C00C C00I 0.2(4) . . . . ?
C01C C00A C00C C00I -177.6(2) . . . . ?
C00L N004 C00D C013 -129.0(2) . . . . ?
C00F N004 C00D C013 50.4(3) . . . . ?
C00L N004 C00D C00G -10.2(3) . . . . ?
C00F N004 C00D C00G 169.2(2) . . . . ?
C00L N004 C00D C00Q 109.8(2) . . . . ?
C00F N004 C00D C00Q -70.8(3) . . . . ?
C00H N005 C00E C014 -20.3(3) . . . . ?
C00S N005 C00E C014 155.6(2) . . . . ?
C00H N005 C00E C00U -140.3(2) . . . . ?
C00S N005 C00E C00U 35.6(3) . . . . ?
C00H N005 C00E C00K 98.7(3) . . . . ?
C00S N005 C00E C00K -85.4(3) . . . . ?
C00L N004 C00F C00O 89.5(3) . . . . ?
C00D N004 C00F C00O -89.9(3) . . . . ?
C00L N004 C00F C01E -89.7(3) . . . . ?
C00D N004 C00F C01E 90.9(3) . . . . ?
N004 C00D C00G C00J 20.8(3) . . . . ?
C013 C00D C00G C00J 140.2(2) . . . . ?
C00Q C00D C00G C00J -98.5(3) . . . . ?
C00S N005 C00H C00N -168.0(2) . . . . ?
C00E N005 C00H C00N 7.7(3) . . . . ?
C00S N005 C00H B4_1 11.7(4) . . . . ?
C00E N005 C00H B4_1 -172.6(2) . . . . ?
C1 C008 C00I C00C -3.7(4) . . . . ?
C1 C008 C00I C017 175.3(2) . . . . ?
C00A C00C C00I C008 4.0(4) . . . . ?
C00A C00C C00I C017 -175.0(2) . . . . ?
C00D C00G C00J C01L -147.6(2) . . . . ?
C00D C00G C00J C00Y 92.6(3) . . . . ?
C00D C00G C00J C00L -23.9(3) . . . . ?
C00F N004 C00L B1_1 -0.5(4) . . . . ?
C00D N004 C00L B1_1 178.9(2) . . . . ?
C00F N004 C00L C00J 175.9(2) . . . . ?
C00D N004 C00L C00J -4.6(3) . . . . ?
C01L C00J C00L N004 135.8(2) . . . . ?
C00Y C00J C00L N004 -102.1(2) . . . . ?
C00G C00J C00L N004 17.4(3) . . . . ?
C01L C00J C00L B1_1 -47.5(3) . . . . ?
C00Y C00J C00L B1_1 74.5(3) . . . . ?
C00G C00J C00L B1_1 -165.9(2) . . . . ?
N005 C00H C00N C012 124.7(2) . . . . ?
B4_1 C00H C00N C012 -55.0(3) . . . . ?
N005 C00H C00N C00V -112.6(2) . . . . ?
B4_1 C00H C00N C00V 67.7(3) . . . . ?
N005 C00H C00N C014 8.2(3) . . . . ?
B4_1 C00H C00N C014 -171.5(2) . . . . ?
C01E C00F C00O C010 -0.7(4) . . . . ?
N004 C00F C00O C010 -180.0(2) . . . . ?
C01E C00F C00O C00Z 177.8(2) . . . . ?
N004 C00F C00O C00Z -1.4(4) . . . . ?
C009 C007 C00R C01G 0.9(4) . . . . ?
C019 C007 C00R C01G -176.6(3) . . . . ?
C00H N005 C00S C016 86.1(3) . . . . ?
C00E N005 C00S C016 -89.4(3) . . . . ?
C00H N005 C00S C00W -95.8(3) . . . . ?
C00E N005 C00S C00W 88.7(3) . . . . ?
C01H C00T C00W C00S -0.9(4) . . . . ?
C01H C00T C00W C01F 177.8(2) . . . . ?
C016 C00S C00W C00T 1.2(4) . . . . ?
N005 C00S C00W C00T -176.7(2) . . . . ?
C016 C00S C00W C01F -177.3(2) . . . . ?
N005 C00S C00W C01F 4.7(4) . . . . ?
C01G C00M C00X C009 -0.6(4) . . . . ?
C01G C00M C00X C015 176.7(2) . . . . ?
C007 C009 C00X C00M 2.4(4) . . . . ?
B4_1 C009 C00X C00M 176.9(2) . . . . ?
C007 C009 C00X C015 -174.8(2) . . . . ?
B4_1 C009 C00X C015 -0.3(4) . . . . ?
C010 C00O C00Z C01I 63.2(3) . . . . ?
C00F C00O C00Z C01I -115.4(3) . . . . ?
C010 C00O C00Z C01B -58.2(3) . . . . ?
C00F C00O C00Z C01B 123.2(3) . . . . ?
C00F C00O C010 C011 0.2(4) . . . . ?
C00Z C00O C010 C011 -178.4(2) . . . . ?
C00O C010 C011 C01A 0.0(4) . . . . ?
C00U C00E C014 C00N 143.7(2) . . . . ?
C00K C00E C014 C00N -92.5(3) . . . . ?
N005 C00E C014 C00N 23.9(3) . . . . ?
C00H C00N C014 C00E -20.7(3) . . . . ?
C012 C00N C014 C00E -137.6(2) . . . . ?
C00V C00N C014 C00E 100.9(2) . . . . ?
C00W C00S C016 C01D -0.7(4) . . . . ?
N005 C00S C016 C01D 177.3(2) . . . . ?
C00W C00S C016 C01J -180.0(2) . . . . ?
N005 C00S C016 C01J -1.9(4) . . . . ?
C010 C011 C01A C01E 0.3(4) . . . . ?
C00S C016 C01D C01H -0.2(4) . . . . ?
C01J C016 C01D C01H 179.1(2) . . . . ?
C011 C01A C01E C00F -0.8(4) . . . . ?
C011 C01A C01E C01R 179.5(2) . . . . ?
C00O C00F C01E C01A 1.0(4) . . . . ?
N004 C00F C01E C01A -179.8(2) . . . . ?
C00O C00F C01E C01R -179.3(2) . . . . ?
N004 C00F C01E C01R -0.1(4) . . . . ?
C00T C00W C01F C01N -61.0(3) . . . . ?
C00S C00W C01F C01N 117.6(3) . . . . ?
C00T C00W C01F C01K 59.9(3) . . . . ?
C00S C00W C01F C01K -121.6(3) . . . . ?
C00X C00M C01G C00R -1.1(4) . . . . ?
C00X C00M C01G C01S 179.6(2) . . . . ?
C007 C00R C01G C00M 0.9(4) . . . . ?
C007 C00R C01G C01S -179.8(3) . . . . ?
C016 C01D C01H C00T 0.5(4) . . . . ?
C00W C00T C01H C01D 0.0(4) . . . . ?
C01D C016 C01J C018 69.5(3) . . . . ?
C00S C016 C01J C018 -111.3(3) . . . . ?
C01D C016 C01J C01P -52.6(3) . . . . ?
C00S C016 C01J C01P 126.6(3) . . . . ?
C01A C01E C01R C01O -64.3(3) . . . . ?
C00F C01E C01R C01O 116.0(3) . . . . ?
C01A C01E C01R C01T 57.7(3) . . . . ?
C00F C01E C01R C01T -122.0(3) . . . . ?
N005 C00H B4_1 C009 164.5(2) . . . . ?
C00N C00H B4_1 C009 -15.8(4) . . . . ?
N005 C00H B4_1 Te3_1 -11.7(4) . . . . ?
C00N C00H B4_1 Te3_1 168.00(18) . . . . ?
C007 C009 B4_1 C00H -82.7(3) . . . . ?
C00X C009 B4_1 C00H 102.8(3) . . . . ?
C007 C009 B4_1 Te3_1 93.7(2) . . . . ?
C00X C009 B4_1 Te3_1 -80.8(3) . . . . ?
N004 C00L B1_1 C00B -177.1(2) . . . . ?
C00J C00L B1_1 C00B 7.0(4) . . . . ?
N004 C00L B1_1 Te2_1 3.1(4) . . . . ?
C00J C00L B1_1 Te2_1 -172.77(18) . . . . ?
C00A C00B B1_1 C00L -94.6(3) . . . . ?
C1 C00B B1_1 C00L 87.4(3) . . . . ?
C00A C00B B1_1 Te2_1 85.3(3) . . . . ?
C1 C00B B1_1 Te2_1 -92.7(2) . . . . ?
F1_5 C1_5 C2_5 F2_5 2(2) . . . . ?
C6_5 C1_5 C2_5 F2_5 -175.6(13) . . . . ?
F1_5 C1_5 C2_5 C3_5 177.0(14) . . . . ?
C6_5 C1_5 C2_5 C3_5 -1(2) . . . . ?
F2_5 C2_5 C3_5 C4_5 175.7(14) . . . . ?
C1_5 C2_5 C3_5 C4_5 1(2) . . . . ?
C2_5 C3_5 C4_5 C5_5 0(2) . . . . ?
C3_5 C4_5 C5_5 C6_5 0(2) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.3(19) . . . . ?
F1_5 C1_5 C6_5 C5_5 -177.6(12) . . . . ?
C2_5 C1_5 C6_5 C5_5 0.2(19) . . . . ?
F1_6 C1_6 C2_6 F2_6 1.7(5) . . . . ?
C6_6 C1_6 C2_6 F2_6 -178.5(5) . . . . ?
F1_6 C1_6 C2_6 C3_6 -179.8(5) . . . . ?
C6_6 C1_6 C2_6 C3_6 0.0 . . . . ?
F2_6 C2_6 C3_6 C4_6 178.6(5) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.0 . . . . ?
C2_6 C3_6 C4_6 C5_6 0.0 . . . . ?
C3_6 C4_6 C5_6 C6_6 0.0 . . . . ?
C4_6 C5_6 C6_6 C1_6 0.0 . . . . ?
F1_6 C1_6 C6_6 C5_6 179.8(5) . . . . ?
C2_6 C1_6 C6_6 C5_6 0.0 . . . . ?
