# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1895454'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H10 Al Cl5 O Te'
_chemical_formula_weight         514.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4998(5)
_cell_length_b                   13.2979(7)
_cell_length_c                   13.2281(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.021(2)
_cell_angle_gamma                90.00
_cell_volume                     1766.07(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9774
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.35

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    2.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46773
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         28.37
_reflns_number_total             4398
_reflns_number_gt                3918
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    Diamond
_computing_publication_material  WinGX

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0241P)²+2.0767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4398
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2987(2) 0.15633(18) 0.34991(17) 0.0205(4) Uani 1 1 d . . .
H1A H 0.2487 0.2097 0.3708 0.025 Uiso 1 1 calc R . .
H1B H 0.2842 0.0952 0.3851 0.025 Uiso 1 1 calc R . .
C21 C 0.4891(2) 0.18016(16) 0.14528(17) 0.0163(4) Uani 1 1 d . . .
Cl1 Cl 0.46889(5) 0.18666(5) 0.39363(4) 0.02545(12) Uani 1 1 d . . .
C20 C 0.4015(2) 0.10352(16) 0.15215(16) 0.0154(4) Uani 1 1 d . . .
C25 C 0.4364(2) 0.00294(16) 0.14355(16) 0.0177(4) Uani 1 1 d . . .
H25 H 0.3773 -0.0482 0.1466 0.021 Uiso 1 1 calc R . .
C24 C 0.5593(2) -0.02012(17) 0.13052(17) 0.0205(4) Uani 1 1 d . . .
H24 H 0.5829 -0.0868 0.1247 0.025 Uiso 1 1 calc R . .
C23 C 0.6468(2) 0.05650(18) 0.12611(18) 0.0210(4) Uani 1 1 d . . .
H23 H 0.7299 0.0407 0.1189 0.025 Uiso 1 1 calc R . .
C22 C 0.6124(2) 0.15622(17) 0.13233(18) 0.0197(4) Uani 1 1 d . . .
H22 H 0.6713 0.2070 0.1279 0.024 Uiso 1 1 calc R . .
C10 C 0.2316(2) 0.28582(16) 0.14209(17) 0.0173(4) Uani 1 1 d . . .
C11 C 0.3488(2) 0.32882(16) 0.13453(17) 0.0180(4) Uani 1 1 d . . .
C12 C 0.3515(2) 0.43092(17) 0.11058(18) 0.0220(4) Uani 1 1 d . . .
H12 H 0.4294 0.4601 0.1044 0.026 Uiso 1 1 calc R . .
C13 C 0.2378(3) 0.48858(17) 0.09608(18) 0.0260(5) Uani 1 1 d . . .
H13 H 0.2399 0.5566 0.0805 0.031 Uiso 1 1 calc R . .
C14 C 0.1206(3) 0.44601(19) 0.10453(19) 0.0271(5) Uani 1 1 d . . .
H14 H 0.0453 0.4857 0.0960 0.032 Uiso 1 1 calc R . .
C15 C 0.1165(2) 0.34478(18) 0.12558(18) 0.0228(5) Uani 1 1 d . . .
H15 H 0.0373 0.3155 0.1289 0.027 Uiso 1 1 calc R . .
O1 O 0.46986(15) 0.28200(11) 0.15283(13) 0.0212(3) Uani 1 1 d . . .
Al1 Al -0.07875(6) 0.31222(5) 0.34103(5) 0.01712(13) Uani 1 1 d . . .
Cl5 Cl 0.10779(6) 0.38492(5) 0.41243(5) 0.02710(12) Uani 1 1 d . . .
Cl3 Cl -0.18486(6) 0.29092(5) 0.45342(5) 0.03001(13) Uani 1 1 d . . .
Cl4 Cl -0.19343(6) 0.40251(4) 0.21180(4) 0.02306(11) Uani 1 1 d . . .
Cl2 Cl -0.03802(5) 0.17062(4) 0.27992(5) 0.02114(11) Uani 1 1 d . . .
Te1 Te 0.220997(13) 0.134708(10) 0.180259(10) 0.01460(5) 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
C1 Cl1 1.757(2) . ?
C1 Te1 2.171(2) . ?
C21 O1 1.377(3) . ?
C21 C22 1.392(3) . ?
C21 C20 1.394(3) . ?
C20 C25 1.400(3) . ?
C20 Te1 2.077(2) . ?
C25 C24 1.385(3) . ?
C24 C23 1.384(3) . ?
C23 C22 1.383(3) . ?
C10 C11 1.387(3) . ?
C10 C15 1.403(3) . ?
C10 Te1 2.083(2) . ?
C11 O1 1.372(3) . ?
C11 C12 1.396(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.388(4) . ?
C14 C15 1.378(3) . ?
Al1 Cl3 2.1217(8) . ?
Al1 Cl5 2.1400(9) . ?
Al1 Cl2 2.1411(8) . ?
Al1 Cl4 2.1467(9) . ?

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
Cl1 C1 Te1 114.13(11) . . ?
O1 C21 C22 113.27(19) . . ?
O1 C21 C20 126.95(19) . . ?
C22 C21 C20 119.8(2) . . ?
C21 C20 C25 119.97(19) . . ?
C21 C20 Te1 121.32(15) . . ?
C25 C20 Te1 118.68(15) . . ?
C24 C25 C20 119.8(2) . . ?
C23 C24 C25 119.7(2) . . ?
C22 C23 C24 121.0(2) . . ?
C23 C22 C21 119.7(2) . . ?
C11 C10 C15 120.0(2) . . ?
C11 C10 Te1 121.77(16) . . ?
C15 C10 Te1 118.18(16) . . ?
O1 C11 C10 126.59(19) . . ?
O1 C11 C12 113.72(19) . . ?
C10 C11 C12 119.6(2) . . ?
C13 C12 C11 119.8(2) . . ?
C12 C13 C14 120.8(2) . . ?
C15 C14 C13 119.8(2) . . ?
C14 C15 C10 120.0(2) . . ?
C11 O1 C21 125.54(17) . . ?
Cl3 Al1 Cl5 110.58(4) . . ?
Cl3 Al1 Cl2 110.55(4) . . ?
Cl5 Al1 Cl2 107.81(4) . . ?
Cl3 Al1 Cl4 110.21(4) . . ?
Cl5 Al1 Cl4 109.05(4) . . ?
Cl2 Al1 Cl4 108.58(4) . . ?
C20 Te1 C10 91.90(8) . . ?
C20 Te1 C1 97.19(8) . . ?
C10 Te1 C1 95.29(9) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1895458'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H8 O Te'
_chemical_formula_weight         295.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   5.9407(2)
_cell_length_b                   8.0196(3)
_cell_length_c                   20.6459(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     983.61(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    8027
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      39.14

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    2.983
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5798
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13802
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         39.45
_reflns_number_total             5780
_reflns_number_gt                5309
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    Diamond
_computing_publication_material  WinGX

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0176P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.021(15)
_refine_ls_number_reflns         5780
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0480
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C24 C 0.2720(3) 0.3283(2) 0.67617(8) 0.0209(3) Uani 1 1 d . . .
H24 H 0.3029 0.3583 0.6336 0.025 Uiso 1 1 calc R . .
Te1 Te 0.578245(17) 0.409635(13) 0.866169(5) 0.01658(3) Uani 1 1 d . . .
O1 O 0.11992(17) 0.18890(15) 0.86535(6) 0.0166(2) Uani 1 1 d . . .
C21 C 0.1811(2) 0.2362(2) 0.80297(7) 0.0136(3) Uani 1 1 d . . .
C13 C 0.3502(3) -0.0778(2) 0.99151(8) 0.0181(3) Uani 1 1 d . . .
H13 H 0.3034 -0.1682 1.0163 0.022 Uiso 1 1 calc R . .
C15 C 0.6307(3) 0.1274(2) 0.96489(8) 0.0161(3) Uani 1 1 d . . .
H15 H 0.7733 0.1724 0.9712 0.019 Uiso 1 1 calc R . .
C25 C 0.4197(3) 0.3718(2) 0.72535(8) 0.0190(3) Uani 1 1 d . . .
H25 H 0.5507 0.4300 0.7155 0.023 Uiso 1 1 calc R . .
C11 C 0.2786(2) 0.12257(19) 0.90753(7) 0.0136(3) Uani 1 1 d . . .
C10 C 0.4888(3) 0.1946(2) 0.91773(7) 0.0137(3) Uani 1 1 d . . .
C23 C 0.0772(4) 0.2395(2) 0.69083(8) 0.0207(3) Uani 1 1 d . . .
H23 H -0.0237 0.2122 0.6581 0.025 Uiso 1 1 calc R . .
C12 C 0.2104(3) -0.0145(2) 0.94350(8) 0.0163(3) Uani 1 1 d . . .
H12 H 0.0716 -0.0640 0.9355 0.020 Uiso 1 1 calc R . .
C20 C 0.3733(3) 0.3289(2) 0.78950(8) 0.0149(3) Uani 1 1 d . . .
C14 C 0.5599(3) -0.0062(2) 1.00247(8) 0.0179(3) Uani 1 1 d . . .
H14 H 0.6527 -0.0478 1.0350 0.022 Uiso 1 1 calc R . .
C22 C 0.0329(3) 0.1916(2) 0.75424(8) 0.0174(3) Uani 1 1 d . . .
H22 H -0.0954 0.1300 0.7639 0.021 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
C24 C25 1.387(3) . ?
C24 C23 1.392(3) . ?
Te1 C10 2.0953(16) . ?
Te1 C20 2.0992(17) . ?
O1 C11 1.3890(18) . ?
O1 C21 1.3912(19) . ?
C21 C22 1.384(2) . ?
C21 C20 1.390(2) . ?
C13 C12 1.389(2) . ?
C13 C14 1.391(3) . ?
C15 C14 1.388(3) . ?
C15 C10 1.396(2) . ?
C25 C20 1.396(2) . ?
C11 C12 1.387(2) . ?
C11 C10 1.392(2) . ?
C23 C22 1.390(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
C25 C24 C23 119.70(15) . . ?
C10 Te1 C20 88.98(6) . . ?
C11 O1 C21 120.50(11) . . ?
C22 C21 O1 115.85(14) . . ?
C22 C21 C20 121.02(15) . . ?
O1 C21 C20 123.07(14) . . ?
C12 C13 C14 120.04(16) . . ?
C14 C15 C10 120.31(15) . . ?
C24 C25 C20 120.54(17) . . ?
C12 C11 O1 116.18(14) . . ?
C12 C11 C10 120.63(14) . . ?
O1 C11 C10 123.01(14) . . ?
C11 C10 C15 119.17(15) . . ?
C11 C10 Te1 119.48(11) . . ?
C15 C10 Te1 121.25(12) . . ?
C22 C23 C24 120.24(17) . . ?
C13 C12 C11 119.83(15) . . ?
C21 C20 C25 118.91(16) . . ?
C21 C20 Te1 119.35(12) . . ?
C25 C20 Te1 121.68(13) . . ?
C15 C14 C13 119.96(16) . . ?
C21 C22 C23 119.52(16) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        39.45
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.974
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.129
####################################################################### 
# 
# 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_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1895457'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 Cl4 N O2 Te2'
_chemical_formula_weight         774.42

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'
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.070(2)
_cell_length_b                   13.2471(12)
_cell_length_c                   7.4254(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.945(3)
_cell_angle_gamma                90.00
_cell_volume                     2652.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5775
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      35.18

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4823
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4974
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         35.03
_reflns_number_total             1941
_reflns_number_gt                1703
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    Diamond
_computing_publication_material  WinGX

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0420P)²+14.3023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1941
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.611779(10) 0.33208(2) 0.22879(5) 0.01946(15) Uani 1 1 d . . .
Cl2 Cl 0.59659(4) 0.22202(9) -0.0433(2) 0.0264(3) Uani 1 1 d . . .
Cl1 Cl 0.62529(5) 0.43603(9) 0.5180(2) 0.0303(4) Uani 1 1 d . . .
O1 O 0.67632(12) 0.1220(2) 0.3545(6) 0.0276(10) Uani 1 1 d . . .
N1 N 0.5000 0.4134(5) 0.2500 0.039(2) Uani 1 2 d S . .
C1 C 0.5000 0.4992(6) 0.2500 0.025(2) Uani 1 2 d S . .
C15 C 0.54879(18) 0.1995(4) 0.4481(8) 0.0224(13) Uani 1 1 d . . .
H15 H 0.5251 0.2517 0.4225 0.027 Uiso 1 1 calc R . .
C20 C 0.68694(16) 0.2959(4) 0.2444(8) 0.0214(13) Uani 1 1 d . . .
C21 C 0.70423(18) 0.2026(4) 0.2994(8) 0.0214(12) Uani 1 1 d . . .
C22 C 0.75480(19) 0.1809(4) 0.3015(9) 0.0253(14) Uani 1 1 d . . .
H22 H 0.7669 0.1164 0.3398 0.030 Uiso 1 1 calc R . .
C10 C 0.59614(18) 0.2072(3) 0.3860(9) 0.0229(13) Uani 1 1 d . . .
C25 C 0.7201(2) 0.3703(4) 0.1918(9) 0.0272(14) Uani 1 1 d . . .
H25 H 0.7082 0.4352 0.1543 0.033 Uiso 1 1 calc R . .
C11 C 0.63012(18) 0.1297(4) 0.4195(8) 0.0203(12) Uani 1 1 d . . .
C13 C 0.57101(19) 0.0398(4) 0.5831(9) 0.0264(14) Uani 1 1 d . . .
H13 H 0.5627 -0.0173 0.6520 0.032 Uiso 1 1 calc R . .
C23 C 0.78707(19) 0.2529(4) 0.2482(9) 0.0287(14) Uani 1 1 d . . .
H23 H 0.8213 0.2374 0.2476 0.034 Uiso 1 1 calc R . .
C14 C 0.53658(19) 0.1162(4) 0.5466(9) 0.0252(13) Uani 1 1 d . . .
H14 H 0.5046 0.1111 0.5894 0.030 Uiso 1 1 calc R . .
C24 C 0.76993(19) 0.3478(4) 0.1953(9) 0.0278(14) Uani 1 1 d . . .
H24 H 0.7926 0.3976 0.1612 0.033 Uiso 1 1 calc R . .
C12 C 0.61752(19) 0.0465(4) 0.5191(8) 0.0241(13) Uani 1 1 d . . .
H12 H 0.6409 -0.0062 0.5436 0.029 Uiso 1 1 calc R . .
C2 C 0.5000 0.6084(6) 0.2500 0.042(3) Uani 1 2 d S . .
H2A H 0.4683 0.6331 0.1924 0.062 Uiso 0.50 1 calc PR . .
H2B H 0.5272 0.6331 0.1828 0.062 Uiso 0.50 1 calc PR . .
H2C H 0.5045 0.6331 0.3748 0.062 Uiso 0.50 1 calc PR . .


_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 C20 2.084(4) . ?
Te1 C10 2.089(5) . ?
Te1 Cl2 2.4967(15) . ?
Te1 Cl1 2.5508(15) . ?
O1 C11 1.382(6) . ?
O1 C21 1.389(6) . ?
N1 C1 1.137(9) . ?
C1 C2 1.447(11) . ?
C15 C14 1.380(8) . ?
C15 C10 1.403(7) . ?
C20 C21 1.372(7) . ?
C20 C25 1.410(7) . ?
C21 C22 1.397(7) . ?
C22 C23 1.374(7) . ?
C10 C11 1.387(7) . ?
C25 C24 1.380(8) . ?
C11 C12 1.386(7) . ?
C13 C12 1.386(7) . ?
C13 C14 1.387(7) . ?
C23 C24 1.386(8) . ?

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
C20 Te1 C10 91.8(2) . . ?
C20 Te1 Cl2 90.15(16) . . ?
C10 Te1 Cl2 87.85(16) . . ?
C20 Te1 Cl1 90.51(16) . . ?
C10 Te1 Cl1 88.76(16) . . ?
Cl2 Te1 Cl1 176.56(4) . . ?
C11 O1 C21 125.3(4) . . ?
N1 C1 C2 180.000(2) . . ?
C14 C15 C10 120.0(5) . . ?
C21 C20 C25 120.2(4) . . ?
C21 C20 Te1 122.0(3) . . ?
C25 C20 Te1 117.8(4) . . ?
C20 C21 O1 126.9(4) . . ?
C20 C21 C22 119.8(5) . . ?
O1 C21 C22 113.3(4) . . ?
C23 C22 C21 120.1(5) . . ?
C11 C10 C15 119.9(5) . . ?
C11 C10 Te1 121.6(4) . . ?
C15 C10 Te1 118.5(4) . . ?
C24 C25 C20 119.2(5) . . ?
O1 C11 C12 113.5(4) . . ?
O1 C11 C10 126.7(5) . . ?
C12 C11 C10 119.6(4) . . ?
C12 C13 C14 120.1(5) . . ?
C22 C23 C24 120.4(5) . . ?
C15 C14 C13 120.0(5) . . ?
C25 C24 C23 120.3(5) . . ?
C11 C12 C13 120.4(5) . . ?

_diffrn_measured_fraction_theta_max 2.740
_diffrn_reflns_theta_full        35.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.130
####################################################################### 
# 
# 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_shelxl_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1895455'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H53 F24 N7 O4 Sb4 Te4'
_chemical_formula_weight         2413.51

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'
O O 0.0106 0.0060 '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'
Sb Sb -0.5866 1.5461 '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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8579(4)
_cell_length_b                   13.2378(7)
_cell_length_c                   36.4138(18)
_cell_angle_alpha                87.470(2)
_cell_angle_beta                 89.732(2)
_cell_angle_gamma                84.874(2)
_cell_volume                     3769.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2268
_exptl_absorpt_coefficient_mu    3.044
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5405
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            83412
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         27.61
_reflns_number_total             17186
_reflns_number_gt                13959
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    Diamond
_computing_publication_material  WinGX

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0265P)²+50.8090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17186
_refine_ls_number_parameters     948
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1359(10) 0.2567(7) 0.2192(2) 0.0328(19) Uani 1 1 d . . .
C2 C -0.1368(11) 0.2829(7) 0.2575(2) 0.038(2) Uani 1 1 d . . .
H2A H -0.1952 0.2328 0.2723 0.057 Uiso 1 1 calc R . .
H2B H -0.1968 0.3504 0.2599 0.057 Uiso 1 1 calc R . .
H2C H -0.0189 0.2832 0.2662 0.057 Uiso 1 1 calc R . .
C3 C -0.5275(9) 0.3804(6) 0.1687(2) 0.0269(16) Uani 1 1 d . . .
C4 C -0.4949(12) 0.4591(7) 0.1940(3) 0.044(2) Uani 1 1 d . . .
H4A H -0.3743 0.4723 0.1925 0.066 Uiso 1 1 calc R . .
H4B H -0.5220 0.4363 0.2191 0.066 Uiso 1 1 calc R . .
H4C H -0.5666 0.5215 0.1872 0.066 Uiso 1 1 calc R . .
C5 C 0.8925(9) -0.1342(7) 0.3089(2) 0.0327(19) Uani 1 1 d U . .
C6 C 0.9062(14) -0.0449(8) 0.2853(3) 0.051(3) Uani 1 1 d . . .
H6A H 0.8711 0.0158 0.2989 0.077 Uiso 1 1 calc R . .
H6B H 0.8320 -0.0473 0.2639 0.077 Uiso 1 1 calc R . .
H6C H 1.0249 -0.0426 0.2771 0.077 Uiso 1 1 calc R . .
C20 C 0.2659(9) 0.1798(6) 0.08169(19) 0.0234(15) Uani 1 1 d . . .
C21 C 0.2807(9) 0.0897(6) 0.0635(2) 0.0262(16) Uani 1 1 d . . .
C22 C 0.3614(9) 0.0857(7) 0.0293(2) 0.0295(17) Uani 1 1 d . . .
H22 H 0.3700 0.0244 0.0165 0.035 Uiso 1 1 calc R . .
C23 C 0.4284(10) 0.1703(8) 0.0140(2) 0.036(2) Uani 1 1 d . . .
H23 H 0.4824 0.1670 -0.0093 0.043 Uiso 1 1 calc R . .
C24 C 0.4185(9) 0.2601(7) 0.0322(2) 0.0327(19) Uani 1 1 d . . .
H24 H 0.4667 0.3178 0.0215 0.039 Uiso 1 1 calc R . .
C25 C 0.3377(9) 0.2653(6) 0.0660(2) 0.0286(17) Uani 1 1 d . . .
H25 H 0.3307 0.3268 0.0787 0.034 Uiso 1 1 calc R . .
C10 C 0.1114(9) 0.0402(6) 0.1364(2) 0.0244(15) Uani 1 1 d . . .
C11 C 0.1629(9) -0.0264(6) 0.1095(2) 0.0254(16) Uani 1 1 d . . .
C12 C 0.1548(11) -0.1304(7) 0.1155(2) 0.0343(19) Uani 1 1 d . . .
H12 H 0.1918 -0.1764 0.0972 0.041 Uiso 1 1 calc R . .
C13 C 0.0917(12) -0.1648(7) 0.1487(3) 0.041(2) Uani 1 1 d . . .
H13 H 0.0880 -0.2358 0.1533 0.050 Uiso 1 1 calc R . .
C14 C 0.0337(13) -0.0994(7) 0.1756(2) 0.042(2) Uani 1 1 d . . .
H14 H -0.0138 -0.1246 0.1979 0.051 Uiso 1 1 calc R . .
C15 C 0.0463(11) 0.0025(7) 0.1695(2) 0.0320(18) Uani 1 1 d . . .
H15 H 0.0102 0.0481 0.1879 0.038 Uiso 1 1 calc R . .
C40 C -0.1357(9) 0.2452(6) 0.0489(2) 0.0241(15) Uani 1 1 d . . .
C41 C -0.1231(9) 0.1545(6) 0.0314(2) 0.0259(16) Uani 1 1 d . . .
C42 C -0.0689(10) 0.1501(7) -0.0048(2) 0.0313(18) Uani 1 1 d . . .
H42 H -0.0601 0.0877 -0.0169 0.038 Uiso 1 1 calc R . .
C43 C -0.0276(10) 0.2393(7) -0.0231(2) 0.0338(19) Uani 1 1 d . . .
H43 H 0.0131 0.2368 -0.0477 0.041 Uiso 1 1 calc R . .
C44 C -0.0444(11) 0.3316(8) -0.0063(3) 0.042(2) Uani 1 1 d . . .
H44 H -0.0185 0.3921 -0.0193 0.050 Uiso 1 1 calc R . .
C45 C -0.0992(11) 0.3341(7) 0.0296(2) 0.0338(19) Uani 1 1 d . . .
H45 H -0.1124 0.3970 0.0414 0.041 Uiso 1 1 calc R . .
C30 C -0.2840(8) 0.1103(6) 0.1060(2) 0.0226(15) Uani 1 1 d . . .
C31 C -0.2455(9) 0.0423(6) 0.0783(2) 0.0236(15) Uani 1 1 d . . .
C32 C -0.2971(10) -0.0561(6) 0.0818(2) 0.0265(16) Uani 1 1 d . . .
H32 H -0.2709 -0.1029 0.0631 0.032 Uiso 1 1 calc R . .
C33 C -0.3867(9) -0.0845(6) 0.1128(2) 0.0295(17) Uani 1 1 d . . .
H33 H -0.4218 -0.1513 0.1153 0.035 Uiso 1 1 calc R . .
C34 C -0.4259(9) -0.0167(6) 0.1403(2) 0.0284(17) Uani 1 1 d . . .
H34 H -0.4873 -0.0375 0.1614 0.034 Uiso 1 1 calc R . .
C35 C -0.3768(9) 0.0796(6) 0.1371(2) 0.0245(16) Uani 1 1 d . . .
H35 H -0.4052 0.1258 0.1558 0.029 Uiso 1 1 calc R . .
C60 C 0.7039(8) -0.4123(6) 0.37747(19) 0.0198(14) Uani 1 1 d . . .
C61 C 0.7252(8) -0.4708(6) 0.4098(2) 0.0225(15) Uani 1 1 d . . .
C62 C 0.8259(9) -0.5629(6) 0.4100(2) 0.0293(17) Uani 1 1 d . . .
H62 H 0.8417 -0.6033 0.4322 0.035 Uiso 1 1 calc R . .
C63 C 0.9028(10) -0.5956(6) 0.3779(2) 0.0318(18) Uani 1 1 d . . .
H63 H 0.9701 -0.6589 0.3781 0.038 Uiso 1 1 calc R . .
C64 C 0.8827(9) -0.5369(6) 0.3454(2) 0.0287(17) Uani 1 1 d . . .
H64 H 0.9377 -0.5596 0.3236 0.034 Uiso 1 1 calc R . .
C65 C 0.7816(9) -0.4446(6) 0.3448(2) 0.0239(15) Uani 1 1 d . . .
H65 H 0.7659 -0.4043 0.3226 0.029 Uiso 1 1 calc R . .
C50 C 0.5093(8) -0.2782(6) 0.4300(2) 0.0239(16) Uani 1 1 d . . .
C51 C 0.5645(9) -0.3609(6) 0.4532(2) 0.0226(15) Uani 1 1 d . . .
C52 C 0.5261(10) -0.3602(7) 0.4906(2) 0.0306(18) Uani 1 1 d . . .
H52 H 0.5646 -0.4164 0.5065 0.037 Uiso 1 1 calc R . .
C53 C 0.4324(10) -0.2778(7) 0.5044(2) 0.0330(19) Uani 1 1 d . . .
H53 H 0.4061 -0.2777 0.5298 0.040 Uiso 1 1 calc R . .
C54 C 0.3752(11) -0.1946(7) 0.4817(2) 0.0348(19) Uani 1 1 d . . .
H54 H 0.3094 -0.1383 0.4914 0.042 Uiso 1 1 calc R . .
C55 C 0.4158(10) -0.1952(6) 0.4447(2) 0.0296(17) Uani 1 1 d . . .
H55 H 0.3794 -0.1381 0.4290 0.036 Uiso 1 1 calc R . .
C80 C 0.3277(9) -0.4814(5) 0.34757(19) 0.0202(14) Uani 1 1 d . . .
C81 C 0.3463(8) -0.5411(6) 0.3806(2) 0.0219(15) Uani 1 1 d . . .
C82 C 0.4158(9) -0.6410(6) 0.3803(2) 0.0273(16) Uani 1 1 d . . .
H82 H 0.4310 -0.6805 0.4027 0.033 Uiso 1 1 calc R . .
C83 C 0.4627(10) -0.6826(6) 0.3473(2) 0.0314(18) Uani 1 1 d . . .
H83 H 0.5100 -0.7512 0.3471 0.038 Uiso 1 1 calc R . .
C84 C 0.4417(10) -0.6257(7) 0.3143(2) 0.0339(19) Uani 1 1 d . . .
H84 H 0.4736 -0.6553 0.2917 0.041 Uiso 1 1 calc R . .
C85 C 0.3741(9) -0.5257(6) 0.3147(2) 0.0292(17) Uani 1 1 d . . .
H85 H 0.3591 -0.4868 0.2922 0.035 Uiso 1 1 calc R . .
C70 C 0.1391(8) -0.3453(6) 0.40005(18) 0.0204(14) Uani 1 1 d . . .
C71 C 0.1886(8) -0.4280(6) 0.42281(19) 0.0204(14) Uani 1 1 d . . .
C72 C 0.1228(10) -0.4333(6) 0.4588(2) 0.0277(17) Uani 1 1 d . . .
H72 H 0.1549 -0.4905 0.4747 0.033 Uiso 1 1 calc R . .
C73 C 0.0122(9) -0.3556(7) 0.4708(2) 0.0310(18) Uani 1 1 d . . .
H73 H -0.0308 -0.3590 0.4952 0.037 Uiso 1 1 calc R . .
C74 C -0.0377(9) -0.2723(7) 0.4478(2) 0.0300(18) Uani 1 1 d . . .
H74 H -0.1147 -0.2192 0.4565 0.036 Uiso 1 1 calc R . .
C75 C 0.0243(9) -0.2663(6) 0.4122(2) 0.0258(16) Uani 1 1 d . . .
H75 H -0.0103 -0.2096 0.3963 0.031 Uiso 1 1 calc R . .
C90 C 0.4964(10) -0.2643(6) 0.2590(2) 0.0303(18) Uani 1 1 d . . .
C91 C 0.4932(12) -0.2307(8) 0.2206(2) 0.042(2) Uani 1 1 d . . .
H91A H 0.5276 -0.2884 0.2055 0.063 Uiso 1 1 calc R . .
H91B H 0.5725 -0.1782 0.2166 0.063 Uiso 1 1 calc R . .
H91C H 0.3773 -0.2028 0.2139 0.063 Uiso 1 1 calc R . .
C92 C 0.2358(9) -0.0194(6) 0.3584(2) 0.0242(16) Uani 1 1 d . . .
C93 C 0.2013(11) 0.0900(7) 0.3549(2) 0.0358(19) Uani 1 1 d . . .
H93A H 0.0870 0.1071 0.3445 0.054 Uiso 1 1 calc R . .
H93B H 0.2866 0.1181 0.3386 0.054 Uiso 1 1 calc R . .
H93C H 0.2071 0.1187 0.3791 0.054 Uiso 1 1 calc R . .
C94 C 1.1849(11) 0.1937(8) 0.4560(2) 0.0346(19) Uani 1 1 d . . .
C95 C 1.2245(13) 0.0874(8) 0.4672(3) 0.051(3) Uani 1 1 d . . .
H95A H 1.3469 0.0747 0.4725 0.077 Uiso 1 1 calc R . .
H95B H 1.1943 0.0446 0.4474 0.077 Uiso 1 1 calc R . .
H95C H 1.1588 0.0712 0.4893 0.077 Uiso 1 1 calc R . .
C96 C -0.0661(10) 0.5150(7) -0.1110(2) 0.0333(19) Uani 1 1 d . . .
C97 C -0.0774(12) 0.4061(7) -0.1157(3) 0.039(2) Uani 1 1 d . . .
H97A H -0.1159 0.3744 -0.0927 0.059 Uiso 1 1 calc R . .
H97B H 0.0353 0.3741 -0.1223 0.059 Uiso 1 1 calc R . .
H97C H -0.1590 0.3973 -0.1353 0.059 Uiso 1 1 calc R . .
O1 O 0.2231(7) -0.0007(4) 0.07470(15) 0.0327(13) Uani 1 1 d . . .
O2 O -0.1541(7) 0.0613(4) 0.04661(16) 0.0343(13) Uani 1 1 d . . .
O3 O 0.6576(6) -0.4480(4) 0.44372(15) 0.0287(12) Uani 1 1 d . . .
O4 O 0.3081(7) -0.5067(4) 0.41530(14) 0.0277(12) Uani 1 1 d . . .
F1 F -0.9208(8) 0.6116(6) 0.27644(16) 0.0647(18) Uani 1 1 d . . .
F2 F -1.2073(7) 0.5429(4) 0.25484(15) 0.0483(14) Uani 1 1 d . . .
F3 F -0.9055(11) 0.4617(6) 0.2329(3) 0.115(4) Uani 1 1 d . . .
F4 F -0.8240(7) 0.6376(5) 0.20739(17) 0.0635(18) Uani 1 1 d . . .
F5 F -1.1163(13) 0.5734(13) 0.18724(19) 0.198(8) Uani 1 1 d . . .
F6 F -1.1174(8) 0.7224(6) 0.2312(3) 0.100(3) Uani 1 1 d . . .
F7 F 0.3352(11) -0.0217(6) 0.2554(2) 0.090(2) Uani 1 1 d . . .
F8 F 0.6174(7) 0.0431(6) 0.22747(14) 0.067(2) Uani 1 1 d . . .
F9 F 0.3214(7) 0.1161(5) 0.20124(13) 0.0488(14) Uani 1 1 d . . .
F10 F 0.4958(9) 0.2309(5) 0.24027(17) 0.0691(19) Uani 1 1 d . . .
F11 F 0.2157(7) 0.1611(6) 0.26811(17) 0.0676(19) Uani 1 1 d . . .
F12 F 0.5191(8) 0.0948(7) 0.29455(14) 0.079(2) Uani 1 1 d . . .
F13 F -0.5285(8) 0.6439(5) 0.12363(15) 0.0546(15) Uani 1 1 d . . .
F14 F -0.6057(8) 0.5109(5) 0.07530(18) 0.0619(17) Uani 1 1 d . . .
F15 F -0.2994(8) 0.4988(5) 0.1030(2) 0.082(2) Uani 1 1 d . . .
F16 F -0.3467(9) 0.5627(5) 0.0338(2) 0.077(2) Uani 1 1 d . . .
F17 F -0.2727(7) 0.6930(5) 0.08213(19) 0.0607(17) Uani 1 1 d . . .
F18 F -0.5827(7) 0.7055(5) 0.05598(18) 0.0595(16) Uani 1 1 d . . .
F19 F -0.2153(8) 0.0991(6) 0.36178(17) 0.071(2) Uani 1 1 d . . .
F20 F -0.4888(7) 0.1177(6) 0.4054(2) 0.076(2) Uani 1 1 d . . .
F21 F -0.1959(10) 0.1707(6) 0.4273(2) 0.087(2) Uiso 1 1 d . . .
F22 F -0.3399(12) -0.0636(6) 0.3922(2) 0.102(3) Uani 1 1 d . . .
F23 F -0.0504(8) -0.0107(6) 0.4145(2) 0.075(2) Uani 1 1 d . . .
F24 F -0.3268(8) 0.0102(5) 0.45646(15) 0.0635(17) Uani 1 1 d . . .
Sb1 Sb -1.01492(7) 0.59022(5) 0.231401(15) 0.03859(15) Uani 1 1 d . . .
Sb2 Sb 0.41726(7) 0.10333(5) 0.248192(14) 0.03227(13) Uani 1 1 d . . .
Sb3 Sb -0.44239(7) 0.60138(4) 0.078518(17) 0.03552(14) Uani 1 1 d . . .
Sb4 Sb -0.26896(6) 0.05398(4) 0.409376(14) 0.02483(11) Uani 1 1 d . . .
Te1 Te 0.14030(6) 0.19444(4) 0.131703(12) 0.02145(11) Uani 1 1 d . . .
Te2 Te -0.20042(6) 0.25449(4) 0.103954(13) 0.02274(11) Uani 1 1 d . . .
Te3 Te 0.56631(6) -0.27018(4) 0.374204(13) 0.02077(10) Uani 1 1 d . . .
Te4 Te 0.24372(5) -0.32996(4) 0.347774(12) 0.02026(10) Uani 1 1 d . . .
N1 N -0.1346(9) 0.2347(6) 0.1897(2) 0.0363(17) Uani 1 1 d . . .
N2 N -0.5520(8) 0.3201(5) 0.1491(2) 0.0321(15) Uani 1 1 d . . .
N3 N 0.8835(8) -0.2053(6) 0.3276(2) 0.0344(16) Uani 1 1 d . . .
N4 N 0.4976(9) -0.2919(6) 0.2892(2) 0.0385(17) Uani 1 1 d . . .
N5 N 0.2619(9) -0.1054(6) 0.3618(2) 0.0348(16) Uani 1 1 d . . .
N6 N 1.1550(10) 0.2767(7) 0.4479(2) 0.045(2) Uani 1 1 d . . .
N7 N -0.0588(10) 0.5968(6) -0.1074(2) 0.0426(19) 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
C1 N1 1.126(10) . ?
C1 C2 1.451(11) . ?
C3 N2 1.124(10) . ?
C3 C4 1.460(12) . ?
C5 N3 1.144(11) . ?
C5 C6 1.442(13) . ?
C20 C21 1.386(11) . ?
C20 C25 1.407(11) . ?
C20 Te1 2.076(7) . ?
C21 O1 1.362(10) . ?
C21 C22 1.397(10) . ?
C22 C23 1.373(12) . ?
C23 C24 1.380(13) . ?
C24 C25 1.386(11) . ?
C10 C11 1.381(10) . ?
C10 C15 1.396(11) . ?
C10 Te1 2.074(8) . ?
C11 O1 1.389(9) . ?
C11 C12 1.392(12) . ?
C12 C13 1.379(13) . ?
C13 C14 1.385(13) . ?
C14 C15 1.370(12) . ?
C40 C41 1.378(11) . ?
C40 C45 1.395(11) . ?
C40 Te2 2.073(7) . ?
C41 O2 1.371(9) . ?
C41 C42 1.386(11) . ?
C42 C43 1.394(12) . ?
C43 C44 1.386(13) . ?
C44 C45 1.375(12) . ?
C30 C31 1.398(10) . ?
C30 C35 1.407(10) . ?
C30 Te2 2.071(7) . ?
C31 O2 1.381(9) . ?
C31 C32 1.400(11) . ?
C32 C33 1.383(11) . ?
C33 C34 1.389(11) . ?
C34 C35 1.364(11) . ?
C60 C61 1.382(10) . ?
C60 C65 1.401(10) . ?
C60 Te3 2.084(7) . ?
C61 O3 1.378(9) . ?
C61 C62 1.393(11) . ?
C62 C63 1.382(11) . ?
C63 C64 1.388(12) . ?
C64 C65 1.396(11) . ?
C50 C51 1.390(11) . ?
C50 C55 1.391(11) . ?
C50 Te3 2.080(7) . ?
C51 O3 1.365(9) . ?
C51 C52 1.397(11) . ?
C52 C53 1.371(12) . ?
C53 C54 1.390(13) . ?
C54 C55 1.383(11) . ?
C80 C85 1.389(10) . ?
C80 C81 1.409(10) . ?
C80 Te4 2.054(7) . ?
C81 C82 1.386(11) . ?
C81 O4 1.386(8) . ?
C82 C83 1.377(11) . ?
C83 C84 1.395(12) . ?
C84 C85 1.382(12) . ?
C70 C71 1.372(10) . ?
C70 C75 1.404(10) . ?
C70 Te4 2.079(7) . ?
C71 O4 1.375(9) . ?
C71 C72 1.408(10) . ?
C72 C73 1.370(11) . ?
C73 C74 1.383(12) . ?
C74 C75 1.384(10) . ?
C90 N4 1.142(11) . ?
C90 C91 1.448(12) . ?
C92 N5 1.140(10) . ?
C92 C93 1.450(12) . ?
C94 N6 1.129(12) . ?
C94 C95 1.455(14) . ?
C96 N7 1.103(11) . ?
C96 C97 1.469(13) . ?
F1 Sb1 1.845(5) . ?
F2 Sb1 1.875(5) . ?
F3 Sb1 1.835(8) . ?
F4 Sb1 1.875(5) . ?
F5 Sb1 1.829(7) . ?
F6 Sb1 1.860(7) . ?
F7 Sb2 1.837(7) . ?
F8 Sb2 1.870(5) . ?
F9 Sb2 1.866(5) . ?
F10 Sb2 1.860(6) . ?
F11 Sb2 1.855(5) . ?
F12 Sb2 1.866(5) . ?
F13 Sb3 1.865(6) . ?
F14 Sb3 1.839(5) . ?
F15 Sb3 1.879(6) . ?
F16 Sb3 1.865(6) . ?
F17 Sb3 1.890(6) . ?
F18 Sb3 1.851(6) . ?
F19 Sb4 1.867(6) . ?
F20 Sb4 1.857(6) . ?
F21 Sb4 1.842(8) . ?
F22 Sb4 1.835(6) . ?
F23 Sb4 1.855(6) . ?
F24 Sb4 1.853(6) . ?
Te1 Te2 2.8974(7) . ?
Te3 Te4 2.9029(6) . ?

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
N1 C1 C2 178.9(10) . . ?
N2 C3 C4 179.6(9) . . ?
N3 C5 C6 179.3(9) . . ?
C21 C20 C25 119.5(7) . . ?
C21 C20 Te1 122.4(6) . . ?
C25 C20 Te1 118.1(6) . . ?
O1 C21 C20 127.8(7) . . ?
O1 C21 C22 112.6(7) . . ?
C20 C21 C22 119.7(7) . . ?
C23 C22 C21 120.1(8) . . ?
C22 C23 C24 121.0(7) . . ?
C23 C24 C25 119.5(8) . . ?
C24 C25 C20 120.2(8) . . ?
C11 C10 C15 119.3(7) . . ?
C11 C10 Te1 123.2(6) . . ?
C15 C10 Te1 117.4(6) . . ?
C10 C11 O1 126.4(7) . . ?
C10 C11 C12 120.6(7) . . ?
O1 C11 C12 113.0(7) . . ?
C13 C12 C11 118.3(8) . . ?
C12 C13 C14 122.2(9) . . ?
C15 C14 C13 118.5(8) . . ?
C14 C15 C10 121.0(8) . . ?
C41 C40 C45 119.8(7) . . ?
C41 C40 Te2 122.2(6) . . ?
C45 C40 Te2 117.9(6) . . ?
O2 C41 C40 126.6(7) . . ?
O2 C41 C42 112.7(7) . . ?
C40 C41 C42 120.6(7) . . ?
C41 C42 C43 118.5(8) . . ?
C44 C43 C42 121.6(8) . . ?
C45 C44 C43 118.8(9) . . ?
C44 C45 C40 120.6(9) . . ?
C31 C30 C35 119.6(7) . . ?
C31 C30 Te2 121.9(5) . . ?
C35 C30 Te2 118.5(6) . . ?
O2 C31 C30 126.0(7) . . ?
O2 C31 C32 114.1(7) . . ?
C30 C31 C32 119.8(7) . . ?
C33 C32 C31 119.2(7) . . ?
C32 C33 C34 120.9(7) . . ?
C35 C34 C33 120.4(7) . . ?
C34 C35 C30 120.0(7) . . ?
C61 C60 C65 120.9(7) . . ?
C61 C60 Te3 123.3(5) . . ?
C65 C60 Te3 115.8(5) . . ?
O3 C61 C60 126.9(7) . . ?
O3 C61 C62 113.4(7) . . ?
C60 C61 C62 119.7(7) . . ?
C63 C62 C61 119.9(8) . . ?
C62 C63 C64 120.7(7) . . ?
C63 C64 C65 119.9(7) . . ?
C64 C65 C60 118.9(7) . . ?
C51 C50 C55 119.3(7) . . ?
C51 C50 Te3 122.9(5) . . ?
C55 C50 Te3 117.7(6) . . ?
O3 C51 C50 127.3(7) . . ?
O3 C51 C52 112.6(7) . . ?
C50 C51 C52 120.1(7) . . ?
C53 C52 C51 119.5(8) . . ?
C52 C53 C54 121.3(8) . . ?
C55 C54 C53 118.9(8) . . ?
C54 C55 C50 120.9(8) . . ?
C85 C80 C81 118.7(7) . . ?
C85 C80 Te4 120.0(6) . . ?
C81 C80 Te4 121.2(5) . . ?
C82 C81 O4 114.3(7) . . ?
C82 C81 C80 120.5(7) . . ?
O4 C81 C80 125.0(7) . . ?
C83 C82 C81 119.4(8) . . ?
C82 C83 C84 121.1(8) . . ?
C85 C84 C83 119.3(8) . . ?
C84 C85 C80 120.9(8) . . ?
C71 C70 C75 120.9(6) . . ?
C71 C70 Te4 120.7(5) . . ?
C75 C70 Te4 118.4(6) . . ?
C70 C71 O4 126.8(6) . . ?
C70 C71 C72 119.3(7) . . ?
O4 C71 C72 113.8(7) . . ?
C73 C72 C71 119.8(8) . . ?
C72 C73 C74 120.9(7) . . ?
C73 C74 C75 120.1(7) . . ?
C74 C75 C70 119.0(8) . . ?
N4 C90 C91 179.0(10) . . ?
N5 C92 C93 178.9(8) . . ?
N6 C94 C95 178.7(10) . . ?
N7 C96 C97 179.5(11) . . ?
C21 O1 C11 126.5(6) . . ?
C41 O2 C31 126.9(6) . . ?
C51 O3 C61 127.7(6) . . ?
C71 O4 C81 125.0(6) . . ?
F5 Sb1 F3 93.0(7) . . ?
F5 Sb1 F1 177.3(5) . . ?
F3 Sb1 F1 89.4(4) . . ?
F5 Sb1 F6 89.4(6) . . ?
F3 Sb1 F6 177.3(4) . . ?
F1 Sb1 F6 88.2(4) . . ?
F5 Sb1 F4 90.8(3) . . ?
F3 Sb1 F4 89.0(3) . . ?
F1 Sb1 F4 90.4(3) . . ?
F6 Sb1 F4 89.7(3) . . ?
F5 Sb1 F2 88.5(3) . . ?
F3 Sb1 F2 91.2(3) . . ?
F1 Sb1 F2 90.3(3) . . ?
F6 Sb1 F2 90.2(3) . . ?
F4 Sb1 F2 179.3(3) . . ?
F7 Sb2 F11 88.5(4) . . ?
F7 Sb2 F10 178.7(4) . . ?
F11 Sb2 F10 90.7(3) . . ?
F7 Sb2 F12 92.1(4) . . ?
F11 Sb2 F12 90.2(3) . . ?
F10 Sb2 F12 89.0(3) . . ?
F7 Sb2 F9 90.2(3) . . ?
F11 Sb2 F9 90.6(3) . . ?
F10 Sb2 F9 88.7(3) . . ?
F12 Sb2 F9 177.6(3) . . ?
F7 Sb2 F8 90.5(4) . . ?
F11 Sb2 F8 178.6(3) . . ?
F10 Sb2 F8 90.3(3) . . ?
F12 Sb2 F8 90.7(2) . . ?
F9 Sb2 F8 88.5(2) . . ?
F14 Sb3 F18 92.3(3) . . ?
F14 Sb3 F13 91.5(3) . . ?
F18 Sb3 F13 88.2(3) . . ?
F14 Sb3 F16 91.4(3) . . ?
F18 Sb3 F16 92.1(3) . . ?
F13 Sb3 F16 177.0(3) . . ?
F14 Sb3 F15 88.8(3) . . ?
F18 Sb3 F15 177.7(4) . . ?
F13 Sb3 F15 89.9(3) . . ?
F16 Sb3 F15 89.8(4) . . ?
F14 Sb3 F17 179.2(3) . . ?
F18 Sb3 F17 88.4(3) . . ?
F13 Sb3 F17 88.5(3) . . ?
F16 Sb3 F17 88.6(3) . . ?
F15 Sb3 F17 90.4(3) . . ?
F22 Sb4 F21 179.0(4) . . ?
F22 Sb4 F24 88.8(3) . . ?
F21 Sb4 F24 90.4(3) . . ?
F22 Sb4 F23 88.8(4) . . ?
F21 Sb4 F23 90.5(4) . . ?
F24 Sb4 F23 91.3(3) . . ?
F22 Sb4 F20 91.2(4) . . ?
F21 Sb4 F20 89.5(4) . . ?
F24 Sb4 F20 87.4(3) . . ?
F23 Sb4 F20 178.6(3) . . ?
F22 Sb4 F19 91.1(4) . . ?
F21 Sb4 F19 89.7(3) . . ?
F24 Sb4 F19 178.8(3) . . ?
F23 Sb4 F19 89.9(3) . . ?
F20 Sb4 F19 91.5(3) . . ?
C10 Te1 C20 92.0(3) . . ?
C10 Te1 Te2 95.9(2) . . ?
C20 Te1 Te2 98.38(19) . . ?
C30 Te2 C40 92.1(3) . . ?
C30 Te2 Te1 96.35(19) . . ?
C40 Te2 Te1 95.64(19) . . ?
C50 Te3 C60 91.8(3) . . ?
C50 Te3 Te4 97.33(18) . . ?
C60 Te3 Te4 99.01(18) . . ?
C80 Te4 C70 92.4(3) . . ?
C80 Te4 Te3 93.94(19) . . ?
C70 Te4 Te3 94.17(19) . . ?

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
C25 C20 C21 O1 178.5(7) . . . . ?
Te1 C20 C21 O1 -1.6(11) . . . . ?
C25 C20 C21 C22 -2.2(11) . . . . ?
Te1 C20 C21 C22 177.7(5) . . . . ?
O1 C21 C22 C23 -179.5(7) . . . . ?
C20 C21 C22 C23 1.1(11) . . . . ?
C21 C22 C23 C24 0.4(12) . . . . ?
C22 C23 C24 C25 -0.9(12) . . . . ?
C23 C24 C25 C20 -0.2(11) . . . . ?
C21 C20 C25 C24 1.7(11) . . . . ?
Te1 C20 C25 C24 -178.2(6) . . . . ?
C15 C10 C11 O1 177.0(7) . . . . ?
Te1 C10 C11 O1 -7.2(10) . . . . ?
C15 C10 C11 C12 -1.8(11) . . . . ?
Te1 C10 C11 C12 174.0(6) . . . . ?
C10 C11 C12 C13 1.0(12) . . . . ?
O1 C11 C12 C13 -178.0(7) . . . . ?
C11 C12 C13 C14 1.3(14) . . . . ?
C12 C13 C14 C15 -2.7(14) . . . . ?
C13 C14 C15 C10 1.9(14) . . . . ?
C11 C10 C15 C14 0.3(12) . . . . ?
Te1 C10 C15 C14 -175.7(7) . . . . ?
C45 C40 C41 O2 179.8(7) . . . . ?
Te2 C40 C41 O2 1.8(10) . . . . ?
C45 C40 C41 C42 2.2(11) . . . . ?
Te2 C40 C41 C42 -175.8(5) . . . . ?
O2 C41 C42 C43 -177.9(7) . . . . ?
C40 C41 C42 C43 0.0(11) . . . . ?
C41 C42 C43 C44 -1.9(12) . . . . ?
C42 C43 C44 C45 1.6(13) . . . . ?
C43 C44 C45 C40 0.6(13) . . . . ?
C41 C40 C45 C44 -2.5(12) . . . . ?
Te2 C40 C45 C44 175.6(6) . . . . ?
C35 C30 C31 O2 -179.1(7) . . . . ?
Te2 C30 C31 O2 -1.5(10) . . . . ?
C35 C30 C31 C32 -1.0(11) . . . . ?
Te2 C30 C31 C32 176.7(5) . . . . ?
O2 C31 C32 C33 178.7(7) . . . . ?
C30 C31 C32 C33 0.3(11) . . . . ?
C31 C32 C33 C34 0.1(12) . . . . ?
C32 C33 C34 C35 0.1(12) . . . . ?
C33 C34 C35 C30 -0.8(11) . . . . ?
C31 C30 C35 C34 1.2(11) . . . . ?
Te2 C30 C35 C34 -176.5(6) . . . . ?
C65 C60 C61 O3 179.4(6) . . . . ?
Te3 C60 C61 O3 2.2(10) . . . . ?
C65 C60 C61 C62 0.3(10) . . . . ?
Te3 C60 C61 C62 -176.9(5) . . . . ?
O3 C61 C62 C63 -179.7(7) . . . . ?
C60 C61 C62 C63 -0.5(11) . . . . ?
C61 C62 C63 C64 0.9(12) . . . . ?
C62 C63 C64 C65 -1.1(12) . . . . ?
C63 C64 C65 C60 0.9(11) . . . . ?
C61 C60 C65 C64 -0.5(10) . . . . ?
Te3 C60 C65 C64 177.0(5) . . . . ?
C55 C50 C51 O3 -179.7(7) . . . . ?
Te3 C50 C51 O3 -1.6(10) . . . . ?
C55 C50 C51 C52 0.1(10) . . . . ?
Te3 C50 C51 C52 178.1(5) . . . . ?
O3 C51 C52 C53 -179.7(7) . . . . ?
C50 C51 C52 C53 0.6(11) . . . . ?
C51 C52 C53 C54 -0.2(12) . . . . ?
C52 C53 C54 C55 -0.7(12) . . . . ?
C53 C54 C55 C50 1.3(12) . . . . ?
C51 C50 C55 C54 -1.0(11) . . . . ?
Te3 C50 C55 C54 -179.1(6) . . . . ?
C85 C80 C81 C82 2.5(10) . . . . ?
Te4 C80 C81 C82 -174.9(5) . . . . ?
C85 C80 C81 O4 178.8(6) . . . . ?
Te4 C80 C81 O4 1.5(9) . . . . ?
O4 C81 C82 C83 -178.4(6) . . . . ?
C80 C81 C82 C83 -1.7(11) . . . . ?
C81 C82 C83 C84 0.2(12) . . . . ?
C82 C83 C84 C85 0.5(12) . . . . ?
C83 C84 C85 C80 0.3(12) . . . . ?
C81 C80 C85 C84 -1.8(11) . . . . ?
Te4 C80 C85 C84 175.6(6) . . . . ?
C75 C70 C71 O4 -175.2(7) . . . . ?
Te4 C70 C71 O4 1.1(10) . . . . ?
C75 C70 C71 C72 0.0(10) . . . . ?
Te4 C70 C71 C72 176.4(5) . . . . ?
C70 C71 C72 C73 -0.8(11) . . . . ?
O4 C71 C72 C73 175.1(7) . . . . ?
C71 C72 C73 C74 0.8(12) . . . . ?
C72 C73 C74 C75 -0.2(12) . . . . ?
C73 C74 C75 C70 -0.5(11) . . . . ?
C71 C70 C75 C74 0.6(11) . . . . ?
Te4 C70 C75 C74 -175.8(5) . . . . ?
C20 C21 O1 C11 -11.7(12) . . . . ?
C22 C21 O1 C11 168.9(7) . . . . ?
C10 C11 O1 C21 16.7(12) . . . . ?
C12 C11 O1 C21 -164.4(7) . . . . ?
C40 C41 O2 C31 18.6(12) . . . . ?
C42 C41 O2 C31 -163.6(7) . . . . ?
C30 C31 O2 C41 -18.7(12) . . . . ?
C32 C31 O2 C41 163.1(7) . . . . ?
C50 C51 O3 C61 4.0(11) . . . . ?
C52 C51 O3 C61 -175.8(6) . . . . ?
C60 C61 O3 C51 -4.3(11) . . . . ?
C62 C61 O3 C51 174.9(6) . . . . ?
C70 C71 O4 C81 -29.3(11) . . . . ?
C72 C71 O4 C81 155.2(6) . . . . ?
C82 C81 O4 C71 -155.8(6) . . . . ?
C80 C81 O4 C71 27.6(10) . . . . ?
C11 C10 Te1 C20 -3.2(6) . . . . ?
C15 C10 Te1 C20 172.7(6) . . . . ?
C11 C10 Te1 Te2 95.4(6) . . . . ?
C15 C10 Te1 Te2 -88.7(6) . . . . ?
C21 C20 Te1 C10 7.2(6) . . . . ?
C25 C20 Te1 C10 -172.9(6) . . . . ?
C21 C20 Te1 Te2 -89.1(6) . . . . ?
C25 C20 Te1 Te2 90.8(5) . . . . ?
C31 C30 Te2 C40 14.1(6) . . . . ?
C35 C30 Te2 C40 -168.2(6) . . . . ?
C31 C30 Te2 Te1 -81.8(6) . . . . ?
C35 C30 Te2 Te1 95.9(5) . . . . ?
C41 C40 Te2 C30 -14.4(6) . . . . ?
C45 C40 Te2 C30 167.6(6) . . . . ?
C41 C40 Te2 Te1 82.2(6) . . . . ?
C45 C40 Te2 Te1 -95.8(6) . . . . ?
C10 Te1 Te2 C30 1.8(3) . . . . ?
C20 Te1 Te2 C30 94.7(3) . . . . ?
C10 Te1 Te2 C40 -90.9(3) . . . . ?
C20 Te1 Te2 C40 2.0(3) . . . . ?
C51 C50 Te3 C60 0.0(6) . . . . ?
C55 C50 Te3 C60 178.0(6) . . . . ?
C51 C50 Te3 Te4 99.3(5) . . . . ?
C55 C50 Te3 Te4 -82.7(6) . . . . ?
C61 C60 Te3 C50 -0.2(6) . . . . ?
C65 C60 Te3 C50 -177.6(5) . . . . ?
C61 C60 Te3 Te4 -97.9(6) . . . . ?
C65 C60 Te3 Te4 84.7(5) . . . . ?
C85 C80 Te4 C70 163.4(6) . . . . ?
C81 C80 Te4 C70 -19.3(6) . . . . ?
C85 C80 Te4 Te3 -102.3(6) . . . . ?
C81 C80 Te4 Te3 75.0(5) . . . . ?
C71 C70 Te4 C80 18.3(6) . . . . ?
C75 C70 Te4 C80 -165.3(6) . . . . ?
C71 C70 Te4 Te3 -75.8(6) . . . . ?
C75 C70 Te4 Te3 100.6(5) . . . . ?
C50 Te3 Te4 C80 -92.2(3) . . . . ?
C60 Te3 Te4 C80 0.9(3) . . . . ?
C50 Te3 Te4 C70 0.5(3) . . . . ?
C60 Te3 Te4 C70 93.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.105
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.196
####################################################################### 
# 
# 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_shelxl_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1895456'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;Bremen University
Germany
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H33 B2 F8 N3 O3 Te3'
_chemical_formula_weight         1184.13

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2438(6)
_cell_length_b                   13.7621(8)
_cell_length_c                   14.1152(7)
_cell_angle_alpha                92.195(3)
_cell_angle_beta                 104.598(3)
_cell_angle_gamma                101.316(3)
_cell_volume                     2063.68(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      30.07

_exptl_crystal_description       block
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6455
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76825
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         30.10
_reflns_number_total             10990
_reflns_number_gt                7531
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    Diamond
_computing_publication_material  WinGX

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+18.1372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10990
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_restrained_S_all      1.285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0039(7) 0.2809(5) 0.0163(6) 0.0271(16) Uani 1 1 d . . .
C2 C -0.0491(11) 0.3359(9) -0.0664(8) 0.063(3) Uani 1 1 d . . .
H2A H 0.0036 0.3369 -0.1105 0.094 Uiso 1 1 calc R . .
H2B H -0.0466 0.4028 -0.0429 0.094 Uiso 1 1 calc R . .
H2C H -0.1340 0.3041 -0.1004 0.094 Uiso 1 1 calc R . .
C3 C 0.4815(7) 0.4946(5) 0.1681(6) 0.0283(16) Uani 1 1 d . . .
C4 C 0.4220(8) 0.5600(5) 0.1024(6) 0.0330(18) Uani 1 1 d . . .
H4A H 0.4339 0.5482 0.0383 0.049 Uiso 1 1 calc R . .
H4B H 0.4591 0.6280 0.1273 0.049 Uiso 1 1 calc R . .
H4C H 0.3337 0.5469 0.0981 0.049 Uiso 1 1 calc R . .
C5 C 0.2177(7) 0.6049(6) 0.8867(6) 0.0322(18) Uani 1 1 d . . .
C6 C 0.1856(9) 0.5041(7) 0.8429(8) 0.052(3) Uani 1 1 d . . .
H6A H 0.1005 0.4899 0.8025 0.078 Uiso 1 1 calc R . .
H6B H 0.1936 0.4595 0.8936 0.078 Uiso 1 1 calc R . .
H6C H 0.2413 0.4956 0.8031 0.078 Uiso 1 1 calc R . .
C22 C 0.4196(6) -0.0906(5) 0.2582(6) 0.0229(15) Uani 1 1 d . . .
H22 H 0.4200 -0.1221 0.3153 0.027 Uiso 1 1 calc R . .
C23 C 0.3832(7) -0.1460(5) 0.1677(6) 0.0294(17) Uani 1 1 d . . .
H23 H 0.3604 -0.2150 0.1647 0.035 Uiso 1 1 calc R . .
C24 C 0.3805(7) -0.1005(5) 0.0821(6) 0.0292(17) Uani 1 1 d . . .
H24 H 0.3558 -0.1385 0.0218 0.035 Uiso 1 1 calc R . .
C25 C 0.4149(7) 0.0028(5) 0.0868(5) 0.0217(14) Uani 1 1 d . . .
H25 H 0.4133 0.0341 0.0294 0.026 Uiso 1 1 calc R . .
C54 C 0.2233(7) 0.4061(5) 0.5986(5) 0.0237(15) Uani 1 1 d . . .
H54 H 0.2789 0.4645 0.6293 0.028 Uiso 1 1 calc R . .
C62 C -0.1598(6) 0.0093(5) 0.3694(5) 0.0191(14) Uani 1 1 d . . .
H62 H -0.1643 -0.0227 0.4256 0.023 Uiso 1 1 calc R . .
C63 C -0.2269(6) -0.0372(5) 0.2784(5) 0.0211(14) Uani 1 1 d . . .
H63 H -0.2761 -0.1009 0.2735 0.025 Uiso 1 1 calc R . .
B2 B 0.2889(8) 0.2542(6) -0.0599(6) 0.0221(16) Uani 1 1 d . . .
F5 F 0.3686(5) 0.2354(4) -0.1144(4) 0.0490(14) Uani 1 1 d . . .
F6 F 0.3351(5) 0.3469(3) -0.0076(4) 0.0424(12) Uani 1 1 d . . .
F7 F 0.2800(5) 0.1824(3) 0.0069(3) 0.0382(12) Uani 1 1 d . . .
F8 F 0.1715(5) 0.2509(4) -0.1218(4) 0.0440(12) Uani 1 1 d . . .
N1 N 0.0296(6) 0.2383(5) 0.0790(5) 0.0291(14) Uani 1 1 d . . .
N2 N 0.5272(7) 0.4425(5) 0.2190(5) 0.0344(16) Uani 1 1 d . . .
N3 N 0.2433(8) 0.6852(6) 0.9192(7) 0.053(2) Uani 1 1 d . . .
C10 C 0.6133(6) 0.2194(5) 0.3267(5) 0.0184(14) Uani 1 1 d . . .
C12 C 0.6549(7) 0.1500(5) 0.4831(5) 0.0241(15) Uani 1 1 d . . .
H12 H 0.6368 0.0990 0.5220 0.029 Uiso 1 1 calc R . .
C11 C 0.5860(6) 0.1440(5) 0.3853(5) 0.0201(14) Uani 1 1 d . . .
C13 C 0.7506(7) 0.2325(6) 0.5222(6) 0.0265(16) Uani 1 1 d . . .
H13 H 0.7953 0.2376 0.5880 0.032 Uiso 1 1 calc R . .
C14 C 0.7799(7) 0.3077(6) 0.4635(6) 0.0288(17) Uani 1 1 d . . .
H14 H 0.8445 0.3626 0.4899 0.035 Uiso 1 1 calc R . .
C15 C 0.7129(6) 0.3009(5) 0.3659(5) 0.0204(14) Uani 1 1 d . . .
H15 H 0.7339 0.3504 0.3263 0.024 Uiso 1 1 calc R . .
C20 C 0.4518(6) 0.0591(5) 0.1771(5) 0.0174(13) Uani 1 1 d . . .
C21 C 0.4554(6) 0.0123(5) 0.2629(5) 0.0179(13) Uani 1 1 d . . .
C30 C 0.3564(6) 0.2696(4) 0.3883(5) 0.0133(12) Uani 1 1 d . . .
C31 C 0.3225(6) 0.1970(4) 0.4469(5) 0.0139(13) Uani 1 1 d . . .
C32 C 0.3825(6) 0.2080(5) 0.5468(5) 0.0182(14) Uani 1 1 d . . .
H32 H 0.3598 0.1595 0.5867 0.022 Uiso 1 1 calc R . .
C33 C 0.4755(6) 0.2906(5) 0.5866(5) 0.0197(14) Uani 1 1 d . . .
H33 H 0.5149 0.2977 0.6536 0.024 Uiso 1 1 calc R . .
C34 C 0.5115(6) 0.3640(5) 0.5279(5) 0.0180(13) Uani 1 1 d . . .
H34 H 0.5750 0.4193 0.5553 0.022 Uiso 1 1 calc R . .
C35 C 0.4517(6) 0.3536(5) 0.4286(5) 0.0169(13) Uani 1 1 d . . .
H35 H 0.4747 0.4021 0.3887 0.020 Uiso 1 1 calc R . .
C40 C 0.1912(6) 0.1072(4) 0.2381(5) 0.0131(12) Uani 1 1 d . . .
C41 C 0.1866(6) 0.0643(4) 0.3244(5) 0.0140(12) Uani 1 1 d . . .
C42 C 0.1302(6) -0.0355(4) 0.3210(5) 0.0169(13) Uani 1 1 d . . .
H42 H 0.1261 -0.0645 0.3789 0.020 Uiso 1 1 calc R . .
C43 C 0.0801(6) -0.0914(5) 0.2316(5) 0.0214(14) Uani 1 1 d . . .
H43 H 0.0412 -0.1579 0.2295 0.026 Uiso 1 1 calc R . .
C44 C 0.0869(7) -0.0500(5) 0.1453(5) 0.0212(14) Uani 1 1 d . . .
H44 H 0.0541 -0.0890 0.0856 0.025 Uiso 1 1 calc R . .
C45 C 0.1426(6) 0.0496(5) 0.1472(5) 0.0174(13) Uani 1 1 d . . .
H45 H 0.1476 0.0779 0.0891 0.021 Uiso 1 1 calc R . .
C50 C 0.0905(6) 0.3073(5) 0.4505(5) 0.0159(13) Uani 1 1 d . . .
C51 C 0.0581(6) 0.2308(4) 0.5068(5) 0.0153(13) Uani 1 1 d . . .
C52 C 0.1071(6) 0.2431(5) 0.6082(5) 0.0188(14) Uani 1 1 d . . .
H52 H 0.0834 0.1925 0.6458 0.023 Uiso 1 1 calc R . .
C53 C 0.1897(7) 0.3288(5) 0.6536(5) 0.0235(15) Uani 1 1 d . . .
H53 H 0.2234 0.3353 0.7214 0.028 Uiso 1 1 calc R . .
C55 C 0.1731(6) 0.3954(5) 0.4973(5) 0.0191(14) Uani 1 1 d . . .
H55 H 0.1946 0.4472 0.4603 0.023 Uiso 1 1 calc R . .
C60 C -0.0801(6) 0.1525(4) 0.2938(5) 0.0141(12) Uani 1 1 d . . .
C61 C -0.0845(6) 0.1050(4) 0.3777(5) 0.0149(13) Uani 1 1 d . . .
C64 C -0.2223(7) 0.0091(5) 0.1945(5) 0.0240(15) Uani 1 1 d . . .
H64 H -0.2674 -0.0235 0.1333 0.029 Uiso 1 1 calc R . .
C65 C -0.1500(6) 0.1047(5) 0.2014(5) 0.0202(14) Uani 1 1 d . . .
H65 H -0.1481 0.1369 0.1449 0.024 Uiso 1 1 calc R . .
O1 O 0.4864(5) 0.0624(3) 0.3561(3) 0.0214(10) Uani 1 1 d . . .
O2 O 0.2267(4) 0.1132(3) 0.4177(3) 0.0161(9) Uani 1 1 d . . .
O3 O -0.0218(4) 0.1400(3) 0.4733(3) 0.0185(10) Uani 1 1 d . . .
B1 B 0.1901(8) 0.5340(6) 0.2549(6) 0.0219(16) Uani 1 1 d . . .
F1 F 0.2618(4) 0.6247(3) 0.2457(3) 0.0340(11) Uani 1 1 d . . .
F2 F 0.1270(4) 0.4842(3) 0.1623(3) 0.0337(11) Uani 1 1 d . . .
F3 F 0.2687(4) 0.4739(3) 0.3049(3) 0.0302(10) Uani 1 1 d . . .
F4 F 0.1048(5) 0.5454(4) 0.3069(4) 0.0428(12) Uani 1 1 d . . .
Te1 Te 0.49945(4) 0.21415(3) 0.18370(3) 0.01612(10) Uani 1 1 d . . .
Te2 Te 0.26154(4) 0.25923(3) 0.23978(3) 0.01273(9) Uani 1 1 d . . .
Te3 Te 0.02468(4) 0.29649(3) 0.29783(3) 0.01370(10) 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
C1 N1 1.108(9) . ?
C1 C2 1.453(12) . ?
C3 N2 1.137(10) . ?
C3 C4 1.451(11) . ?
C5 N3 1.133(10) . ?
C5 C6 1.436(11) . ?
C22 C23 1.385(10) . ?
C22 C21 1.389(9) . ?
C23 C24 1.377(11) . ?
C24 C25 1.393(10) . ?
C25 C20 1.389(9) . ?
C54 C55 1.388(9) . ?
C54 C53 1.390(10) . ?
C62 C63 1.375(9) . ?
C62 C61 1.401(9) . ?
C63 C64 1.373(10) . ?
B2 F5 1.372(10) . ?
B2 F8 1.378(9) . ?
B2 F6 1.385(9) . ?
B2 F7 1.398(9) . ?
C10 C11 1.388(10) . ?
C10 C15 1.402(9) . ?
C10 Te1 2.090(7) . ?
C12 C13 1.387(10) . ?
C12 C11 1.392(10) . ?
C11 O1 1.387(8) . ?
C13 C14 1.392(11) . ?
C14 C15 1.384(10) . ?
C20 C21 1.389(9) . ?
C20 Te1 2.087(6) . ?
C21 O1 1.391(8) . ?
C30 C31 1.379(9) . ?
C30 C35 1.401(9) . ?
C30 Te2 2.084(6) . ?
C31 O2 1.383(7) . ?
C31 C32 1.390(9) . ?
C32 C33 1.375(9) . ?
C33 C34 1.393(9) . ?
C34 C35 1.382(9) . ?
C40 C41 1.383(9) . ?
C40 C45 1.405(9) . ?
C40 Te2 2.083(6) . ?
C41 O2 1.380(7) . ?
C41 C42 1.388(9) . ?
C42 C43 1.378(9) . ?
C43 C44 1.377(10) . ?
C44 C45 1.387(9) . ?
C50 C51 1.389(9) . ?
C50 C55 1.399(9) . ?
C50 Te3 2.084(6) . ?
C51 O3 1.376(7) . ?
C51 C52 1.389(9) . ?
C52 C53 1.370(9) . ?
C60 C61 1.381(9) . ?
C60 C65 1.403(9) . ?
C60 Te3 2.088(6) . ?
C61 O3 1.375(8) . ?
C64 C65 1.390(9) . ?
B1 F4 1.374(10) . ?
B1 F1 1.376(9) . ?
B1 F2 1.398(9) . ?
B1 F3 1.407(8) . ?
Te1 Te2 3.1381(7) . ?
Te2 Te3 3.1034(7) . ?

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
N1 C1 C2 179.4(11) . . ?
N2 C3 C4 179.2(9) . . ?
N3 C5 C6 178.4(10) . . ?
C23 C22 C21 119.5(7) . . ?
C24 C23 C22 121.1(7) . . ?
C23 C24 C25 119.4(7) . . ?
C20 C25 C24 120.1(7) . . ?
C55 C54 C53 119.4(6) . . ?
C63 C62 C61 120.1(6) . . ?
C64 C63 C62 120.9(6) . . ?
F5 B2 F8 109.3(7) . . ?
F5 B2 F6 110.1(6) . . ?
F8 B2 F6 109.9(6) . . ?
F5 B2 F7 109.6(6) . . ?
F8 B2 F7 109.5(6) . . ?
F6 B2 F7 108.4(6) . . ?
C11 C10 C15 119.5(6) . . ?
C11 C10 Te1 119.7(5) . . ?
C15 C10 Te1 120.7(5) . . ?
C13 C12 C11 119.7(7) . . ?
O1 C11 C10 124.6(6) . . ?
O1 C11 C12 114.8(6) . . ?
C10 C11 C12 120.4(6) . . ?
C12 C13 C14 120.3(7) . . ?
C15 C14 C13 120.1(7) . . ?
C14 C15 C10 120.0(7) . . ?
C21 C20 C25 119.9(6) . . ?
C21 C20 Te1 120.0(5) . . ?
C25 C20 Te1 120.0(5) . . ?
C20 C21 C22 120.0(6) . . ?
C20 C21 O1 124.1(6) . . ?
C22 C21 O1 115.8(6) . . ?
C31 C30 C35 120.5(6) . . ?
C31 C30 Te2 120.5(5) . . ?
C35 C30 Te2 119.0(5) . . ?
C30 C31 O2 126.4(6) . . ?
C30 C31 C32 119.5(6) . . ?
O2 C31 C32 114.0(6) . . ?
C33 C32 C31 120.1(6) . . ?
C32 C33 C34 120.9(6) . . ?
C35 C34 C33 119.3(6) . . ?
C34 C35 C30 119.7(6) . . ?
C41 C40 C45 120.3(6) . . ?
C41 C40 Te2 120.8(5) . . ?
C45 C40 Te2 118.8(5) . . ?
O2 C41 C40 125.9(5) . . ?
O2 C41 C42 114.1(6) . . ?
C40 C41 C42 119.8(6) . . ?
C43 C42 C41 119.8(6) . . ?
C44 C43 C42 120.9(6) . . ?
C43 C44 C45 120.2(6) . . ?
C44 C45 C40 119.0(6) . . ?
C51 C50 C55 119.1(6) . . ?
C51 C50 Te3 123.1(5) . . ?
C55 C50 Te3 117.7(5) . . ?
O3 C51 C52 113.3(6) . . ?
O3 C51 C50 126.9(6) . . ?
C52 C51 C50 119.8(6) . . ?
C53 C52 C51 120.9(6) . . ?
C52 C53 C54 120.1(6) . . ?
C54 C55 C50 120.6(6) . . ?
C61 C60 C65 119.9(6) . . ?
C61 C60 Te3 122.7(5) . . ?
C65 C60 Te3 117.4(5) . . ?
O3 C61 C60 127.7(6) . . ?
O3 C61 C62 112.8(6) . . ?
C60 C61 C62 119.4(6) . . ?
C63 C64 C65 119.8(6) . . ?
C64 C65 C60 119.8(6) . . ?
C11 O1 C21 121.4(5) . . ?
C41 O2 C31 124.7(5) . . ?
C61 O3 C51 127.5(5) . . ?
F4 B1 F1 111.0(6) . . ?
F4 B1 F2 109.8(6) . . ?
F1 B1 F2 110.5(6) . . ?
F4 B1 F3 108.6(6) . . ?
F1 B1 F3 109.6(6) . . ?
F2 B1 F3 107.2(6) . . ?
C20 Te1 C10 90.2(3) . . ?
C20 Te1 Te2 97.97(17) . . ?
C10 Te1 Te2 97.40(18) . . ?
C40 Te2 C30 91.9(2) . . ?
C40 Te2 Te3 88.11(17) . . ?
C30 Te2 Te3 89.49(17) . . ?
C40 Te2 Te1 90.02(17) . . ?
C30 Te2 Te1 89.87(17) . . ?
Te3 Te2 Te1 178.00(2) . . ?
C50 Te3 C60 92.0(2) . . ?
C50 Te3 Te2 99.97(18) . . ?
C60 Te3 Te2 102.74(17) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.10
_diffrn_measured_fraction_theta_full 0.905
_refine_diff_density_max         1.545
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.002
