# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_001zy21_sq
_database_code_depnum_ccdc_archive 'CCDC 2155965'
loop_
_audit_author_name
_audit_author_address
'Zongyao Zhang'
;Renmin University of China
China
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H49 Br Cl12 F10 N8 O12 Te2'
_chemical_formula_weight         1952.52

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   17.2868(4)
_cell_length_b                   20.8341(5)
_cell_length_c                   25.0337(5)
_cell_angle_alpha                85.749(2)
_cell_angle_beta                 89.525(2)
_cell_angle_gamma                68.431(2)
_cell_volume                     8359.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    80735
_cell_measurement_theta_min      4.0040
_cell_measurement_theta_max      76.3400

_exptl_crystal_description       sphere
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             3832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_size_rad          0.400
_exptl_absorpt_coefficient_mu    10.267
_shelx_estimated_absorpt_T_min   0.105
_shelx_estimated_absorpt_T_max   0.105
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.03628
_exptl_absorpt_correction_T_max  0.13143
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.81a (Rigaku Oxford Diffraction, 2020) 
Spherical absorption correction 
using equivalent radius and absorption coefficient. 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            191943
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.542
_diffrn_reflns_theta_max         76.468
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             34679
_reflns_number_gt                29329
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         34679
_refine_ls_number_parameters     1783
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.2026
_refine_ls_wR_factor_gt          0.1837
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_restrained_S_all      0.862
_refine_ls_shift/su_max          0.002
_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_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
Br1 Br 0.76652(3) 0.42522(2) 0.04137(2) 0.05855(11) Uani 1 1 d . . . . .
Br2 Br 0.70762(4) 1.00482(3) 0.55287(2) 0.06725(13) Uani 1 1 d . . . . .
C1 C 0.9771(4) 0.2296(3) 0.2398(2) 0.0694(12) Uani 1 1 d . . . . .
C2 C 0.9540(5) 0.2484(4) 0.2903(2) 0.0822(16) Uani 1 1 d . . . . .
C3 C 0.9853(7) 0.2920(5) 0.3144(3) 0.104(3) Uani 1 1 d . . . . .
C4 C 1.0419(7) 0.3149(5) 0.2872(4) 0.108(3) Uani 1 1 d . . . . .
C5 C 1.0642(5) 0.2977(4) 0.2368(3) 0.097(2) Uani 1 1 d . . . . .
C6 C 1.0326(4) 0.2536(3) 0.2129(3) 0.0753(14) Uani 1 1 d . . . . .
C7 C 0.9008(3) 0.1928(2) 0.17042(18) 0.0569(9) Uani 1 1 d . . . . .
C8 C 0.8913(3) 0.1306(2) 0.16876(18) 0.0577(9) Uani 1 1 d . . . . .
C9 C 0.8435(3) 0.1067(2) 0.13165(19) 0.0577(9) Uani 1 1 d . . . . .
C10 C 0.8088(3) 0.0586(3) 0.1514(2) 0.0639(10) Uani 1 1 d . . . . .
H10 H 0.8144 0.0427 0.1883 0.077 Uiso 1 1 calc R U . . .
C11 C 0.7662(3) 0.0350(3) 0.1159(2) 0.0650(11) Uani 1 1 d . . . . .
C12 C 0.7580(3) 0.0556(3) 0.0620(2) 0.0648(11) Uani 1 1 d . . . . .
H12 H 0.7282 0.0383 0.0389 0.078 Uiso 1 1 calc R U . . .
C13 C 0.7938(3) 0.1022(2) 0.0417(2) 0.0590(9) Uani 1 1 d . . . . .
C14 C 0.8360(3) 0.1275(2) 0.07662(19) 0.0568(9) Uani 1 1 d . . . . .
H14 H 0.8603 0.1594 0.0630 0.068 Uiso 1 1 calc R U . . .
C15 C 0.7906(3) 0.1190(2) -0.0163(2) 0.0574(9) Uani 1 1 d . . . . .
C16 C 0.7816(3) 0.1790(2) -0.04695(18) 0.0530(8) Uani 1 1 d . . . . .
C17 C 0.7667(3) 0.2032(3) -0.14722(19) 0.0604(10) Uani 1 1 d . . . . .
C18 C 0.8212(3) 0.2342(3) -0.16564(19) 0.0653(11) Uani 1 1 d . . . . .
C19 C 0.8044(4) 0.2755(3) -0.2135(2) 0.0789(15) Uani 1 1 d . . . . .
C20 C 0.7339(4) 0.2854(4) -0.2426(2) 0.0798(15) Uani 1 1 d . . . . .
C21 C 0.6804(4) 0.2538(3) -0.2256(2) 0.0764(14) Uani 1 1 d . . . . .
C22 C 0.6960(3) 0.2129(3) -0.1776(2) 0.0685(12) Uani 1 1 d . . . . .
C23 C 0.7351(3) 0.3114(2) 0.15386(16) 0.0517(8) Uani 1 1 d . . . . .
C24 C 0.6839(2) 0.2775(2) 0.13726(16) 0.0497(8) Uani 1 1 d . . . . .
H24 H 0.7007 0.2472 0.1092 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6088(2) 0.2884(2) 0.16202(15) 0.0486(7) Uani 1 1 d . . . . .
C26 C 0.5821(3) 0.3351(2) 0.20215(16) 0.0503(8) Uani 1 1 d . . . . .
C27 C 0.6313(3) 0.3706(2) 0.21719(17) 0.0546(8) Uani 1 1 d . . . . .
H27 H 0.6132 0.4029 0.2437 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7084(3) 0.3580(2) 0.19261(18) 0.0550(8) Uani 1 1 d . . . . .
H28 H 0.7426 0.3819 0.2029 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5774(3) 0.2078(2) 0.11044(17) 0.0541(8) Uani 1 1 d . . . . .
H29A H 0.6341 0.1730 0.1174 0.065 Uiso 1 1 calc R U . . .
H29B H 0.5757 0.2321 0.0747 0.065 Uiso 1 1 calc R U . . .
C30 C 0.5142(3) 0.1738(2) 0.1131(2) 0.0615(10) Uani 1 1 d . . . . .
H30A H 0.5278 0.1379 0.0871 0.074 Uiso 1 1 calc R U . . .
H30B H 0.5150 0.1513 0.1494 0.074 Uiso 1 1 calc R U . . .
C31 C 0.3668(3) 0.2041(3) 0.1165(2) 0.0672(11) Uani 1 1 d . . . . .
H31A H 0.3789 0.1566 0.1060 0.081 Uiso 1 1 calc R U . . .
H31B H 0.3161 0.2351 0.0965 0.081 Uiso 1 1 calc R U . . .
C32 C 0.3495(4) 0.2058(3) 0.1758(2) 0.0721(12) Uani 1 1 d . . . . .
H32A H 0.3051 0.1876 0.1842 0.086 Uiso 1 1 calc R U . . .
H32B H 0.4003 0.1766 0.1966 0.086 Uiso 1 1 calc R U . . .
C33 C 0.3134(4) 0.2794(3) 0.2454(2) 0.0708(12) Uani 1 1 d . . . . .
H33A H 0.3671 0.2555 0.2649 0.085 Uiso 1 1 calc R U . . .
H33B H 0.2738 0.2576 0.2581 0.085 Uiso 1 1 calc R U . . .
C34 C 0.2792(3) 0.3563(3) 0.2552(2) 0.0716(12) Uani 1 1 d . . . . .
H34A H 0.2274 0.3799 0.2337 0.086 Uiso 1 1 calc R U . . .
H34B H 0.2653 0.3616 0.2935 0.086 Uiso 1 1 calc R U . . .
C35 C 0.3965(3) 0.3816(3) 0.28282(18) 0.0591(9) Uani 1 1 d . . . . .
H35A H 0.4144 0.3345 0.3011 0.071 Uiso 1 1 calc R U . . .
H35B H 0.3708 0.4154 0.3097 0.071 Uiso 1 1 calc R U . . .
C36 C 0.4700(3) 0.3938(2) 0.25960(17) 0.0540(8) Uani 1 1 d . . . . .
H36A H 0.4523 0.4396 0.2392 0.065 Uiso 1 1 calc R U . . .
H36B H 0.5096 0.3924 0.2884 0.065 Uiso 1 1 calc R U . . .
C37 C 0.6363(2) 0.3059(2) -0.01299(15) 0.0476(7) Uani 1 1 d . . . . .
C38 C 0.5981(2) 0.3609(2) 0.01857(15) 0.0470(7) Uani 1 1 d . . . . .
H38 H 0.6299 0.3834 0.0345 0.056 Uiso 1 1 calc R U . . .
C39 C 0.5134(2) 0.3822(2) 0.02646(16) 0.0497(8) Uani 1 1 d . . . . .
C40 C 0.4661(2) 0.3480(2) 0.00320(16) 0.0500(8) Uani 1 1 d . . . . .
C41 C 0.5056(3) 0.2925(2) -0.02715(17) 0.0538(8) Uani 1 1 d . . . . .
H41 H 0.4748 0.2686 -0.0423 0.065 Uiso 1 1 calc R U . . .
C42 C 0.5917(3) 0.2719(2) -0.03536(17) 0.0542(8) Uani 1 1 d . . . . .
H42 H 0.6190 0.2342 -0.0565 0.065 Uiso 1 1 calc R U . . .
C43 C 0.5066(3) 0.4757(2) 0.07960(17) 0.0528(8) Uani 1 1 d . . . . .
H43A H 0.5359 0.4951 0.0527 0.063 Uiso 1 1 calc R U . . .
H43B H 0.5469 0.4474 0.1079 0.063 Uiso 1 1 calc R U . . .
C44 C 0.4357(3) 0.5326(2) 0.10317(18) 0.0569(9) Uani 1 1 d . . . . .
H44A H 0.4562 0.5664 0.1179 0.068 Uiso 1 1 calc R U . . .
H44B H 0.3927 0.5573 0.0752 0.068 Uiso 1 1 calc R U . . .
C45 C 0.3232(3) 0.5465(3) 0.16208(19) 0.0609(10) Uani 1 1 d . . . . .
H45A H 0.3251 0.5932 0.1637 0.073 Uiso 1 1 calc R U . . .
H45B H 0.3139 0.5300 0.1988 0.073 Uiso 1 1 calc R U . . .
C46 C 0.2505(3) 0.5520(3) 0.1267(2) 0.0640(10) Uani 1 1 d . . . . .
H46A H 0.1996 0.5890 0.1381 0.077 Uiso 1 1 calc R U . . .
H46B H 0.2612 0.5641 0.0891 0.077 Uiso 1 1 calc R U . . .
C47 C 0.1723(3) 0.4904(3) 0.0955(2) 0.0634(10) Uani 1 1 d . . . . .
H47A H 0.1793 0.5098 0.0592 0.076 Uiso 1 1 calc R U . . .
H47B H 0.1183 0.5204 0.1093 0.076 Uiso 1 1 calc R U . . .
C48 C 0.1740(3) 0.4179(3) 0.0929(2) 0.0654(11) Uani 1 1 d . . . . .
H48A H 0.1704 0.3985 0.1297 0.078 Uiso 1 1 calc R U . . .
H48B H 0.1244 0.4199 0.0724 0.078 Uiso 1 1 calc R U . . .
C49 C 0.2457(3) 0.3828(3) 0.01130(17) 0.0558(9) Uani 1 1 d . . . . .
H49A H 0.2302 0.4326 0.0001 0.067 Uiso 1 1 calc R U . . .
H49B H 0.2047 0.3664 -0.0045 0.067 Uiso 1 1 calc R U . . .
C50 C 0.3324(3) 0.3418(3) -0.00698(18) 0.0574(9) Uani 1 1 d . . . . .
H50A H 0.3504 0.2928 0.0073 0.069 Uiso 1 1 calc R U . . .
H50B H 0.3343 0.3437 -0.0466 0.069 Uiso 1 1 calc R U . . .
C51 C 0.4823(4) 0.1116(3) 0.7800(2) 0.0682(11) Uani 1 1 d . . . . .
C52 C 0.4764(4) 0.0515(3) 0.8035(2) 0.0753(13) Uani 1 1 d . . . . .
C53 C 0.4332(4) 0.0191(3) 0.7772(2) 0.0713(13) Uani 1 1 d . . . . .
C54 C 0.3948(4) 0.0464(3) 0.7285(2) 0.0746(14) Uani 1 1 d . . . . .
C55 C 0.4008(4) 0.1068(3) 0.7059(2) 0.0673(11) Uani 1 1 d . . . . .
C56 C 0.4437(3) 0.1399(2) 0.73111(18) 0.0575(9) Uani 1 1 d . . . . .
C57 C 0.4989(3) 0.2071(2) 0.66435(17) 0.0549(8) Uani 1 1 d . . . . .
C58 C 0.4815(3) 0.2775(2) 0.65765(17) 0.0562(9) Uani 1 1 d . . . . .
C59 C 0.5160(3) 0.3175(2) 0.62010(17) 0.0574(9) Uani 1 1 d . . . . .
C60 C 0.5281(3) 0.3042(2) 0.56614(18) 0.0557(9) Uani 1 1 d . . . . .
H60 H 0.5139 0.2683 0.5530 0.067 Uiso 1 1 calc R U . . .
C61 C 0.5607(3) 0.3427(2) 0.53111(18) 0.0560(9) Uani 1 1 d . . . . .
C62 C 0.5807(3) 0.3962(2) 0.55011(18) 0.0603(10) Uani 1 1 d . . . . .
H62 H 0.6023 0.4234 0.5268 0.072 Uiso 1 1 calc R U . . .
C63 C 0.5683(3) 0.4087(2) 0.60370(19) 0.0600(9) Uani 1 1 d . . . . .
C64 C 0.5347(3) 0.3714(2) 0.63864(18) 0.0608(10) Uani 1 1 d . . . . .
H64 H 0.5246 0.3827 0.6748 0.073 Uiso 1 1 calc R U . . .
C65 C 0.5705(3) 0.3305(2) 0.47422(17) 0.0542(8) Uani 1 1 d . . . . .
C66 C 0.5982(3) 0.2680(2) 0.44964(16) 0.0545(8) Uani 1 1 d . . . . .
C67 C 0.6090(3) 0.2488(2) 0.35195(16) 0.0582(9) Uani 1 1 d . . . . .
C68 C 0.6777(3) 0.2412(3) 0.32113(17) 0.0624(10) Uani 1 1 d . . . . .
C69 C 0.6963(4) 0.1993(3) 0.27943(19) 0.0689(12) Uani 1 1 d . . . . .
C70 C 0.6445(4) 0.1659(3) 0.26662(19) 0.0699(12) Uani 1 1 d . . . . .
C71 C 0.5742(4) 0.1741(3) 0.2960(2) 0.0678(12) Uani 1 1 d . . . . .
C72 C 0.5571(3) 0.2149(3) 0.3396(2) 0.0649(11) Uani 1 1 d . . . . .
C73 C 0.6876(3) 0.1252(2) 0.65791(18) 0.0571(9) Uani 1 1 d . . . . .
C74 C 0.7271(4) 0.0804(3) 0.7016(2) 0.0684(11) Uani 1 1 d . . . . .
H74 H 0.7039 0.0486 0.7169 0.082 Uiso 1 1 calc R U . . .
C75 C 0.8002(4) 0.0815(3) 0.7233(2) 0.0682(11) Uani 1 1 d . . . . .
H75 H 0.8277 0.0495 0.7524 0.082 Uiso 1 1 calc R U . . .
C76 C 0.8330(3) 0.1289(3) 0.70284(18) 0.0613(10) Uani 1 1 d . . . . .
C77 C 0.7930(3) 0.1756(2) 0.65824(18) 0.0590(9) Uani 1 1 d . . . . .
C78 C 0.7219(3) 0.1726(2) 0.63582(18) 0.0567(9) Uani 1 1 d . . . . .
H78 H 0.6960 0.2027 0.6054 0.068 Uiso 1 1 calc R U . . .
C79 C 0.9546(4) 0.0855(3) 0.7603(2) 0.0720(13) Uani 1 1 d . . . . .
H79A H 0.9787 0.0403 0.7446 0.086 Uiso 1 1 calc R U . . .
H79B H 0.9219 0.0802 0.7918 0.086 Uiso 1 1 calc R U . . .
C80 C 1.0216(4) 0.1091(4) 0.7764(2) 0.0766(14) Uani 1 1 d . . . . .
H80A H 0.9967 0.1551 0.7908 0.092 Uiso 1 1 calc R U . . .
H80B H 1.0569 0.0763 0.8050 0.092 Uiso 1 1 calc R U . . .
C81 C 1.1233(4) 0.1522(4) 0.7388(3) 0.0915(19) Uani 1 1 d . . . . .
H81A H 1.1712 0.1368 0.7146 0.110 Uiso 1 1 calc R U . . .
H81B H 1.1452 0.1435 0.7761 0.110 Uiso 1 1 calc R U . . .
C82 C 1.0750(5) 0.2296(4) 0.7268(3) 0.0887(17) Uani 1 1 d . . . . .
H82A H 1.0248 0.2449 0.7490 0.106 Uiso 1 1 calc R U . . .
H82B H 1.1101 0.2560 0.7353 0.106 Uiso 1 1 calc R U . . .
C83 C 1.0008(4) 0.3115(4) 0.6582(3) 0.0817(15) Uani 1 1 d . . . . .
H83A H 1.0312 0.3422 0.6654 0.098 Uiso 1 1 calc R U . . .
H83B H 0.9502 0.3247 0.6801 0.098 Uiso 1 1 calc R U . . .
C84 C 0.9771(4) 0.3196(3) 0.5997(3) 0.0761(13) Uani 1 1 d . . . . .
H84A H 0.9484 0.3695 0.5889 0.091 Uiso 1 1 calc R U . . .
H84B H 1.0285 0.3026 0.5787 0.091 Uiso 1 1 calc R U . . .
C85 C 0.8394(3) 0.3205(3) 0.5973(2) 0.0654(11) Uani 1 1 d . . . . .
H85A H 0.8147 0.3586 0.5692 0.078 Uiso 1 1 calc R U . . .
H85B H 0.8342 0.3407 0.6323 0.078 Uiso 1 1 calc R U . . .
C86 C 0.7939(3) 0.2705(3) 0.59809(19) 0.0614(10) Uani 1 1 d . . . . .
H86A H 0.7338 0.2949 0.6041 0.074 Uiso 1 1 calc R U . . .
H86B H 0.8005 0.2485 0.5638 0.074 Uiso 1 1 calc R U . . .
C87 C 0.7716(3) 0.1604(2) 0.48385(16) 0.0544(8) Uani 1 1 d . . . . .
C88 C 0.8280(3) 0.1070(2) 0.51714(18) 0.0588(9) Uani 1 1 d . . . . .
H88 H 0.8105 0.0739 0.5365 0.071 Uiso 1 1 calc R U . . .
C89 C 0.9093(3) 0.1029(3) 0.52159(19) 0.0630(10) Uani 1 1 d . . . . .
C90 C 0.9355(3) 0.1520(3) 0.49364(18) 0.0606(10) Uani 1 1 d . . . . .
C91 C 0.8796(3) 0.2047(3) 0.46058(19) 0.0607(10) Uani 1 1 d . . . . .
H91 H 0.8970 0.2380 0.4415 0.073 Uiso 1 1 calc R U . . .
C92 C 0.7973(3) 0.2086(2) 0.45546(18) 0.0604(10) Uani 1 1 d . . . . .
H92 H 0.7590 0.2443 0.4325 0.073 Uiso 1 1 calc R U . . .
C93 C 1.0468(4) 0.1941(3) 0.4790(2) 0.0696(11) Uani 1 1 d . . . . .
H93A H 1.0135 0.2397 0.4919 0.084 Uiso 1 1 calc R U . . .
H93B H 1.0427 0.1976 0.4394 0.084 Uiso 1 1 calc R U . . .
C94 C 1.1351(4) 0.1722(3) 0.4970(2) 0.0715(12) Uani 1 1 d . . . . .
H94A H 1.1673 0.1249 0.4866 0.086 Uiso 1 1 calc R U . . .
H94B H 1.1604 0.2042 0.4802 0.086 Uiso 1 1 calc R U . . .
C95 C 1.2164(4) 0.1399(4) 0.5783(3) 0.0811(15) Uani 1 1 d . . . . .
H95A H 1.2173 0.1577 0.6137 0.097 Uiso 1 1 calc R U . . .
H95B H 1.2579 0.1507 0.5557 0.097 Uiso 1 1 calc R U . . .
C96 C 1.2403(4) 0.0617(4) 0.5853(2) 0.0809(15) Uani 1 1 d . . . . .
H96A H 1.2362 0.0435 0.5504 0.097 Uiso 1 1 calc R U . . .
H96B H 1.2984 0.0393 0.5990 0.097 Uiso 1 1 calc R U . . .
C97 C 1.1977(4) -0.0238(3) 0.6275(2) 0.0810(16) Uani 1 1 d . . . . .
H97A H 1.2552 -0.0508 0.6408 0.097 Uiso 1 1 calc R U . . .
H97B H 1.1905 -0.0394 0.5921 0.097 Uiso 1 1 calc R U . . .
C98 C 1.1362(4) -0.0358(3) 0.6662(2) 0.0782(15) Uani 1 1 d . . . . .
H98A H 1.1497 -0.0863 0.6727 0.094 Uiso 1 1 calc R U . . .
H98B H 1.1422 -0.0179 0.7008 0.094 Uiso 1 1 calc R U . . .
C99 C 1.0266(4) -0.0433(3) 0.6131(2) 0.0785(15) Uani 1 1 d . . . . .
H99A H 1.0178 -0.0823 0.6340 0.094 Uiso 1 1 calc R U . . .
H99B H 1.0705 -0.0627 0.5867 0.094 Uiso 1 1 calc R U . . .
C100 C 0.9470(4) 0.0027(3) 0.5846(2) 0.0773(15) Uani 1 1 d . . . . .
H10A H 0.9254 -0.0241 0.5618 0.093 Uiso 1 1 calc R U . . .
H10B H 0.9039 0.0257 0.6105 0.093 Uiso 1 1 calc R U . . .
C107 C 0.6785(6) 0.4638(5) 0.3978(5) 0.118(3) Uani 1 1 d . . . . .
H107 H 0.6260 0.4542 0.3979 0.142 Uiso 1 1 calc R U . . .
C102 C 0.2174(11) 0.1161(6) 0.3351(5) 0.155(5) Uani 1 1 d . . . . .
H102 H 0.2410 0.0820 0.3665 0.186 Uiso 1 1 calc R U . . .
C108 C 0.8682(4) 0.4785(4) 0.1491(3) 0.0796(15) Uani 1 1 d . . . . .
H108 H 0.8290 0.4649 0.1275 0.096 Uiso 1 1 calc R U . . .
C104 C 0.9810(3) 0.3532(3) 0.9942(2) 0.0640(10) Uani 1 1 d . . . . .
H104 H 0.9272 0.3729 1.0131 0.077 Uiso 1 1 calc R U . . .
C103 C 0.0625(4) 0.0827(4) 0.9648(3) 0.0825(15) Uani 1 1 d . . . . .
H103 H 0.1085 0.0440 0.9844 0.099 Uiso 1 1 calc R U . . .
C101 C 0.2060(4) 0.0565(3) 0.1206(3) 0.0755(13) Uani 1 1 d . . . . .
H101 H 0.2185 0.0183 0.0961 0.091 Uiso 1 1 calc R U . . .
C105 C 0.4108(5) 0.4010(3) 0.8085(2) 0.0805(15) Uani 1 1 d . . . . .
H105 H 0.3695 0.3954 0.7833 0.097 Uiso 1 1 calc R U . . .
Cl1 Cl 0.11240(19) 0.06620(12) 0.15103(17) 0.1638(16) Uani 1 1 d . . . . .
Cl2 Cl 0.2823(4) 0.0338(4) 0.1661(2) 0.271(4) Uani 1 1 d . . . . .
Cl3 Cl 0.1353(4) 0.10507(19) 0.3174(3) 0.239(3) Uani 1 1 d . . . . .
Cl4 Cl 0.3008(7) 0.1002(3) 0.2876(2) 0.354(6) Uani 1 1 d . . . . .
Cl5 Cl 1.05274(11) 0.29157(9) 1.03850(7) 0.0883(4) Uani 1 1 d . . . . .
Cl6 Cl 1.01478(9) 0.42078(9) 0.97554(7) 0.0868(4) Uani 1 1 d . . . . .
Cl7 Cl 0.00115(11) 0.04841(9) 0.92870(8) 0.0901(4) Uani 1 1 d . . . . .
Cl8 Cl 0.7571(2) 0.39145(14) 0.42888(16) 0.1481(11) Uani 1 1 d . . . . .
Cl9 Cl 0.7000(4) 0.4819(3) 0.33256(17) 0.192(2) Uani 1 1 d . . . . .
Cl10 Cl 0.96296(10) 0.31502(9) 0.93741(7) 0.0867(4) Uani 1 1 d . . . . .
Cl11 Cl 0.35727(10) 0.45478(9) 0.85891(8) 0.0892(4) Uani 1 1 d . . . . .
Cl12 Cl 0.85597(12) 0.45659(10) 0.21703(7) 0.0897(4) Uani 1 1 d . . . . .
Cl13 Cl 0.47421(14) 0.43870(9) 0.77247(6) 0.0936(5) Uani 1 1 d . . . . .
Cl14 Cl 0.47500(15) 0.31916(9) 0.83701(6) 0.0967(5) Uani 1 1 d . . . . .
Cl15 Cl 0.84234(13) 0.56835(11) 0.13646(9) 0.0998(5) Uani 1 1 d . . . . .
Cl16 Cl 0.96928(11) 0.43237(13) 0.12899(10) 0.1069(6) Uani 1 1 d . . . . .
Cl17 Cl 0.10557(13) 0.12877(10) 0.91863(9) 0.1008(5) Uani 1 1 d . . . . .
Cl18 Cl 0.00261(17) 0.13857(17) 1.01017(13) 0.1359(10) Uani 1 1 d . . . . .
Cl19 Cl 0.1983(3) 0.20021(19) 0.35897(11) 0.1458(10) Uani 1 1 d . . . . .
Cl20 Cl 0.66321(19) 0.53410(16) 0.43592(18) 0.1496(11) Uani 1 1 d . . . . .
Cl21 Cl 0.20514(16) 0.13016(18) 0.08286(17) 0.1608(15) Uani 1 1 d . . . . .
F1 F 0.6435(2) 0.1839(2) -0.16030(15) 0.0803(8) Uani 1 1 d . . . . .
F2 F 0.6126(3) 0.2622(3) -0.25472(15) 0.0966(12) Uani 1 1 d . . . . .
F3 F 0.7169(3) 0.3266(3) -0.28779(14) 0.0989(12) Uani 1 1 d . . . . .
F4 F 0.8581(3) 0.3047(3) -0.23008(18) 0.1044(13) Uani 1 1 d . . . . .
F5 F 0.89058(19) 0.2238(2) -0.13768(14) 0.0760(8) Uani 1 1 d . . . . .
F6 F 0.9016(3) 0.2260(2) 0.31753(14) 0.0907(10) Uani 1 1 d . . . . .
F7 F 0.9628(5) 0.3100(3) 0.3646(2) 0.137(2) Uani 1 1 d . . . . .
F8 F 1.0727(5) 0.3553(4) 0.3115(3) 0.151(3) Uani 1 1 d . . . . .
F9 F 1.1185(3) 0.3194(3) 0.2098(2) 0.1189(17) Uani 1 1 d . . . . .
F10 F 1.0578(2) 0.2349(2) 0.16384(15) 0.0842(9) Uani 1 1 d . . . . .
F11 F 0.5244(3) 0.1425(3) 0.80504(16) 0.0980(12) Uani 1 1 d . . . . .
F12 F 0.5121(4) 0.0244(3) 0.85016(18) 0.1090(15) Uani 1 1 d . . . . .
F13 F 0.4287(3) -0.0393(2) 0.79930(15) 0.0934(11) Uani 1 1 d . . . . .
F14 F 0.3543(4) 0.0136(2) 0.70365(17) 0.1047(14) Uani 1 1 d . . . . .
F15 F 0.3654(3) 0.1316(2) 0.65791(15) 0.0963(12) Uani 1 1 d . . . . .
F16 F 0.7277(2) 0.2750(2) 0.33231(12) 0.0758(8) Uani 1 1 d . . . . .
F17 F 0.7637(2) 0.1916(2) 0.25079(12) 0.0794(8) Uani 1 1 d . . . . .
F18 F 0.6624(3) 0.12586(18) 0.22611(12) 0.0814(9) Uani 1 1 d . . . . .
F19 F 0.5234(3) 0.1420(2) 0.28371(15) 0.0872(10) Uani 1 1 d . . . . .
F20 F 0.4896(2) 0.22208(18) 0.36749(13) 0.0747(7) Uani 1 1 d . . . . .
N1 N 0.7820(2) 0.1610(2) -0.09839(16) 0.0588(8) Uani 1 1 d . . . . .
N2 N 0.7911(3) 0.0934(2) -0.09948(19) 0.0700(10) Uani 1 1 d . . . . .
N3 N 0.7960(3) 0.0683(2) -0.05024(18) 0.0661(9) Uani 1 1 d . . . . .
N4 N 0.7278(3) -0.0139(3) 0.1368(2) 0.0776(12) Uani 1 1 d . . . . .
N5 N 0.9307(3) 0.0870(2) 0.21251(18) 0.0656(9) Uani 1 1 d . . . . .
N6 N 0.9652(3) 0.1183(3) 0.24113(19) 0.0706(10) Uani 1 1 d . . . . .
N7 N 0.9477(3) 0.1830(2) 0.21633(17) 0.0624(9) Uani 1 1 d . . . . .
N8 N 0.5929(4) 0.4624(2) 0.62468(19) 0.0734(11) Uani 1 1 d . . . . .
N9 N 0.5517(3) 0.3842(2) 0.43566(16) 0.0656(9) Uani 1 1 d . . . . .
N10 N 0.5629(3) 0.3601(2) 0.38854(16) 0.0654(9) Uani 1 1 d . . . . .
N11 N 0.5915(3) 0.2902(2) 0.39632(14) 0.0572(8) Uani 1 1 d . . . . .
N12 N 0.4513(3) 0.2015(2) 0.70682(15) 0.0587(8) Uani 1 1 d . . . . .
N13 N 0.4077(3) 0.2633(2) 0.72580(18) 0.0662(9) Uani 1 1 d . . . . .
N14 N 0.4269(3) 0.3098(2) 0.69581(17) 0.0641(9) Uani 1 1 d . . . . .
N15 N 0.38423(15) 0.36820(13) 0.13178(10) 0.0328(4) Uani 1 1 d D . . . .
H15A H 0.3644 0.3702 0.1642 0.039 Uiso 1 1 d DR U . . .
H15B H 0.3455 0.3727 0.1076 0.039 Uiso 1 1 d DR U . . .
H15C H 0.4003 0.4040 0.1267 0.039 Uiso 1 1 d DR U . . .
H15D H 0.4284 0.3298 0.1290 0.039 Uiso 1 1 d DR U . . .
N16 N 0.0176(2) 0.13937(16) 0.62216(12) 0.0442(6) Uani 1 1 d D . . . .
H16A H 0.0059 0.1038 0.6158 0.053 Uiso 1 1 d DR U . . .
H16B H 0.0438 0.1312 0.6550 0.053 Uiso 1 1 d DR U . . .
H16C H -0.0226 0.1858 0.6190 0.053 Uiso 1 1 d DR U . . .
H16D H 0.0582 0.1403 0.5992 0.053 Uiso 1 1 d DR U . . .
O1 O 0.6817(4) -0.0274(3) 0.1076(2) 0.0967(14) Uani 1 1 d . . . . .
O2 O 0.7454(3) -0.0394(3) 0.1822(2) 0.0967(15) Uani 1 1 d . . . . .
O3 O 0.50829(19) 0.33954(16) 0.22464(12) 0.0544(6) Uani 1 1 d . . . . .
O4 O 0.3376(2) 0.38869(18) 0.24135(13) 0.0595(7) Uani 1 1 d . . . . .
O5 O 0.3244(2) 0.2750(2) 0.18942(15) 0.0667(8) Uani 1 1 d . . . . .
O6 O 0.4346(2) 0.22461(17) 0.10106(14) 0.0595(7) Uani 1 1 d . . . . .
O7 O 0.55515(19) 0.25604(17) 0.15096(13) 0.0575(7) Uani 1 1 d . . . . .
O8 O 0.46744(19) 0.43562(18) 0.05526(14) 0.0614(7) Uani 1 1 d . . . . .
O9 O 0.40177(18) 0.50100(16) 0.14457(12) 0.0542(6) Uani 1 1 d . . . . .
O10 O 0.2389(2) 0.48797(19) 0.13041(13) 0.0616(7) Uani 1 1 d . . . . .
O11 O 0.24716(18) 0.37226(18) 0.06852(13) 0.0574(6) Uani 1 1 d . . . . .
O12 O 0.38383(18) 0.37419(18) 0.01391(13) 0.0578(7) Uani 1 1 d . . . . .
O13 O 1.0174(2) 0.1420(2) 0.50124(15) 0.0664(8) Uani 1 1 d . . . . .
O14 O 1.1359(2) 0.1737(2) 0.55413(16) 0.0708(8) Uani 1 1 d . . . . .
O15 O 1.1846(3) 0.0470(2) 0.62249(15) 0.0741(9) Uani 1 1 d . . . . .
O16 O 1.0514(3) -0.0036(2) 0.64776(14) 0.0730(9) Uani 1 1 d . . . . .
O17 O 0.9702(3) 0.0527(2) 0.55242(15) 0.0723(9) Uani 1 1 d . . . . .
O18 O 0.9248(2) 0.2838(2) 0.58662(16) 0.0711(8) Uani 1 1 d . . . . .
O19 O 1.0520(3) 0.2416(2) 0.67208(18) 0.0790(10) Uani 1 1 d . . . . .
O20 O 1.0713(3) 0.1132(2) 0.73171(16) 0.0761(9) Uani 1 1 d . . . . .
O21 O 0.9026(2) 0.13701(19) 0.72157(15) 0.0686(8) Uani 1 1 d . . . . .
O22 O 0.8315(2) 0.21952(19) 0.64165(15) 0.0666(8) Uani 1 1 d . . . . .
O23 O 0.6387(4) 0.4838(3) 0.5978(2) 0.0996(15) Uani 1 1 d . . . . .
O24 O 0.5669(4) 0.4823(3) 0.66824(19) 0.0963(15) Uani 1 1 d . . . . .
Te1 Te 0.85535(2) 0.28829(2) 0.12158(2) 0.05246(8) Uani 1 1 d . . . . .
Te2 Te 0.76618(2) 0.27935(2) -0.02587(2) 0.04932(8) Uani 1 1 d . . . . .
Te03 Te 0.57798(2) 0.12052(2) 0.62445(2) 0.05737(9) Uani 1 1 d . . . . .
Te04 Te 0.64709(2) 0.16326(2) 0.47930(2) 0.05544(8) Uani 1 1 d . . . . .
Cl23 Cl 0.8037(2) 0.6261(2) 0.2705(2) 0.1666(14) Uani 1 1 d . . . . .
Cl24 Cl 0.7652(3) 0.7073(2) 0.3591(2) 0.1773(16) Uani 1 1 d . . . . .
Cl22 Cl 0.8550(3) 0.5626(3) 0.3768(3) 0.226(3) Uani 1 1 d . . . . .
C106 C 0.7787(7) 0.6264(6) 0.3392(7) 0.140(4) Uani 1 1 d . . . . .
H106 H 0.7252 0.6186 0.3435 0.168 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.364(9) . ?
C1 C6 1.386(8) . ?
C1 N7 1.414(7) . ?
C2 F6 1.325(7) . ?
C2 C3 1.388(9) . ?
C3 F7 1.351(10) . ?
C3 C4 1.391(13) . ?
C4 F8 1.332(9) . ?
C4 C5 1.352(14) . ?
C5 F9 1.341(9) . ?
C5 C6 1.399(10) . ?
C6 F10 1.336(8) . ?
C7 N7 1.371(6) . ?
C7 C8 1.369(7) . ?
C7 Te1 2.140(4) . ?
C8 N5 1.378(6) . ?
C8 C9 1.474(7) . ?
C9 C10 1.405(7) . ?
C9 C14 1.405(7) . ?
C10 C11 1.385(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(8) . ?
C11 N4 1.473(7) . ?
C12 C13 1.395(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(7) . ?
C13 C15 1.464(7) . ?
C14 H14 0.9500 . ?
C15 N3 1.381(6) . ?
C15 C16 1.375(7) . ?
C16 N1 1.367(6) . ?
C16 Te2 2.115(4) . ?
C17 C22 1.386(7) . ?
C17 C18 1.384(8) . ?
C17 N1 1.418(7) . ?
C18 F5 1.333(6) . ?
C18 C19 1.390(9) . ?
C19 F4 1.332(8) . ?
C19 C20 1.366(10) . ?
C20 F3 1.334(8) . ?
C20 C21 1.368(10) . ?
C21 F2 1.334(7) . ?
C21 C22 1.388(9) . ?
C22 F1 1.318(7) . ?
C23 C28 1.377(6) . ?
C23 C24 1.402(6) . ?
C23 Te1 2.122(4) . ?
C24 C25 1.383(6) . ?
C24 H24 0.9500 . ?
C25 O7 1.373(5) . ?
C25 C26 1.405(6) . ?
C26 C27 1.385(6) . ?
C26 O3 1.365(5) . ?
C27 C28 1.406(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 O7 1.431(5) . ?
C29 C30 1.502(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O6 1.412(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O6 1.428(6) . ?
C31 C32 1.512(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O5 1.412(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O5 1.418(7) . ?
C33 C34 1.527(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O4 1.434(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O4 1.422(6) . ?
C35 C36 1.489(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O3 1.439(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.370(6) . ?
C37 C38 1.393(5) . ?
C37 Te2 2.134(4) . ?
C38 C39 1.381(5) . ?
C38 H38 0.9500 . ?
C39 O8 1.361(5) . ?
C39 C40 1.419(6) . ?
C40 O12 1.355(5) . ?
C40 C41 1.386(6) . ?
C41 C42 1.407(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 O8 1.423(5) . ?
C43 C44 1.509(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O9 1.423(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O9 1.429(5) . ?
C45 C46 1.507(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O10 1.416(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O10 1.435(6) . ?
C47 C48 1.506(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O11 1.437(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 O11 1.432(5) . ?
C49 C50 1.513(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O12 1.421(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 F11 1.324(6) . ?
C51 C56 1.381(7) . ?
C51 C52 1.380(8) . ?
C52 F12 1.313(7) . ?
C52 C53 1.375(9) . ?
C53 F13 1.328(6) . ?
C53 C54 1.373(8) . ?
C54 F14 1.330(6) . ?
C54 C55 1.379(8) . ?
C55 F15 1.331(6) . ?
C55 C56 1.369(7) . ?
C56 N12 1.428(6) . ?
C57 N12 1.363(6) . ?
C57 C58 1.382(6) . ?
C57 Te03 2.134(4) . ?
C58 N14 1.368(6) . ?
C58 C59 1.474(6) . ?
C59 C64 1.389(7) . ?
C59 C60 1.398(6) . ?
C60 C61 1.395(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.397(6) . ?
C61 C65 1.463(6) . ?
C62 C63 1.385(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(7) . ?
C63 N8 1.467(6) . ?
C64 H64 0.9500 . ?
C65 N9 1.367(6) . ?
C65 C66 1.399(6) . ?
C66 N11 1.371(5) . ?
C66 Te04 2.108(4) . ?
C67 C68 1.377(7) . ?
C67 C72 1.379(8) . ?
C67 N11 1.420(6) . ?
C68 F16 1.343(6) . ?
C68 C69 1.371(7) . ?
C69 F17 1.328(7) . ?
C69 C70 1.374(9) . ?
C70 F18 1.323(6) . ?
C70 C71 1.378(9) . ?
C71 F19 1.334(7) . ?
C71 C72 1.396(7) . ?
C72 F20 1.321(6) . ?
C73 C74 1.388(7) . ?
C73 C78 1.407(6) . ?
C73 Te03 2.116(5) . ?
C74 C75 1.388(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.374(8) . ?
C75 H75 0.9500 . ?
C76 O21 1.366(7) . ?
C76 C77 1.424(6) . ?
C77 C78 1.379(7) . ?
C77 O22 1.356(6) . ?
C78 H78 0.9500 . ?
C79 O21 1.433(6) . ?
C79 C80 1.483(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 O20 1.422(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 O20 1.436(9) . ?
C81 C82 1.525(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 O19 1.408(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 O19 1.418(8) . ?
C83 C84 1.505(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 O18 1.423(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 O18 1.424(7) . ?
C85 C86 1.516(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 O22 1.440(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C92 1.388(6) . ?
C87 C88 1.400(7) . ?
C87 Te04 2.135(4) . ?
C88 C89 1.381(8) . ?
C88 H88 0.9500 . ?
C89 O17 1.373(6) . ?
C89 C90 1.404(7) . ?
C90 O13 1.366(6) . ?
C90 C91 1.386(7) . ?
C91 C92 1.402(7) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 O13 1.434(6) . ?
C93 C94 1.487(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 O14 1.434(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 O14 1.424(7) . ?
C95 C96 1.523(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 O15 1.432(8) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 O15 1.403(8) . ?
C97 C98 1.509(10) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 O16 1.432(7) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 O16 1.413(7) . ?
C99 C100 1.507(8) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 O17 1.439(7) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C107 Cl8 1.750(10) . ?
C107 Cl9 1.717(12) . ?
C107 Cl20 1.744(12) . ?
C107 H107 1.0000 . ?
C102 Cl4 1.813(15) . ?
C102 Cl19 1.806(13) . ?
C102 Cl3 1.590(18) . ?
C102 H102 1.0000 . ?
C108 Cl12 1.758(7) . ?
C108 Cl16 1.748(6) . ?
C108 Cl15 1.762(7) . ?
C108 H108 1.0000 . ?
C104 Cl10 1.763(6) . ?
C104 Cl5 1.749(5) . ?
C104 Cl6 1.744(5) . ?
C104 H104 1.0000 . ?
C103 Cl17 1.777(7) . ?
C103 Cl18 1.735(7) . ?
C103 Cl7 1.766(7) . ?
C103 H103 1.0000 . ?
C101 Cl2 1.656(7) . ?
C101 Cl1 1.732(7) . ?
C101 Cl21 1.737(7) . ?
C101 H101 1.0000 . ?
C105 Cl14 1.757(7) . ?
C105 Cl11 1.770(7) . ?
C105 Cl13 1.774(7) . ?
C105 H105 1.0000 . ?
N1 N2 1.361(6) . ?
N2 N3 1.294(7) . ?
N4 O2 1.208(7) . ?
N4 O1 1.206(7) . ?
N5 N6 1.287(7) . ?
N6 N7 1.370(6) . ?
N8 O23 1.218(7) . ?
N8 O24 1.218(7) . ?
N9 N10 1.302(6) . ?
N10 N11 1.353(6) . ?
N12 N13 1.350(6) . ?
N13 N14 1.318(6) . ?
N15 H15A 0.8762 . ?
N15 H15B 0.8803 . ?
N15 H15C 0.8880 . ?
N15 H15D 0.8864 . ?
N16 H16A 0.8627 . ?
N16 H16B 0.9160 . ?
N16 H16C 0.9589 . ?
N16 H16D 0.9084 . ?
Cl23 C106 1.770(17) . ?
Cl24 C106 1.727(12) . ?
Cl22 C106 1.714(13) . ?
C106 H106 1.0000 . ?

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
C2 C1 C6 119.7(6) . . ?
C2 C1 N7 120.0(5) . . ?
C6 C1 N7 120.2(6) . . ?
F6 C2 C1 121.4(5) . . ?
F6 C2 C3 118.4(7) . . ?
C1 C2 C3 120.2(6) . . ?
F7 C3 C4 120.3(7) . . ?
F7 C3 C2 120.0(8) . . ?
C4 C3 C2 119.6(7) . . ?
F8 C4 C3 118.6(9) . . ?
F8 C4 C5 120.6(8) . . ?
C3 C4 C5 120.8(7) . . ?
F9 C5 C6 118.9(8) . . ?
F9 C5 C4 121.8(7) . . ?
C6 C5 C4 119.3(7) . . ?
F10 C6 C5 118.5(6) . . ?
F10 C6 C1 121.1(6) . . ?
C5 C6 C1 120.4(7) . . ?
N7 C7 C8 102.4(4) . . ?
N7 C7 Te1 123.6(4) . . ?
C8 C7 Te1 133.9(4) . . ?
C7 C8 N5 110.0(4) . . ?
C7 C8 C9 131.4(4) . . ?
N5 C8 C9 118.5(4) . . ?
C10 C9 C14 119.1(5) . . ?
C10 C9 C8 118.8(4) . . ?
C14 C9 C8 121.9(4) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C12 C11 C10 122.8(5) . . ?
C12 C11 N4 118.7(5) . . ?
C10 C11 N4 118.4(5) . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 119.0(5) . . ?
C14 C13 C15 122.1(4) . . ?
C12 C13 C15 118.8(4) . . ?
C13 C14 C9 121.3(4) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
N3 C15 C16 108.3(4) . . ?
N3 C15 C13 119.0(4) . . ?
C16 C15 C13 132.6(4) . . ?
N1 C16 C15 103.8(4) . . ?
N1 C16 Te2 124.4(3) . . ?
C15 C16 Te2 131.8(3) . . ?
C22 C17 C18 119.1(5) . . ?
C22 C17 N1 119.4(5) . . ?
C18 C17 N1 121.5(4) . . ?
F5 C18 C19 119.8(5) . . ?
F5 C18 C17 119.9(5) . . ?
C19 C18 C17 120.3(5) . . ?
F4 C19 C18 118.8(6) . . ?
F4 C19 C20 121.4(6) . . ?
C18 C19 C20 119.8(6) . . ?
F3 C20 C21 119.8(6) . . ?
F3 C20 C19 119.6(7) . . ?
C21 C20 C19 120.6(6) . . ?
F2 C21 C20 120.5(6) . . ?
F2 C21 C22 119.4(6) . . ?
C20 C21 C22 120.1(5) . . ?
F1 C22 C17 119.6(5) . . ?
F1 C22 C21 120.4(5) . . ?
C17 C22 C21 120.0(6) . . ?
C28 C23 C24 119.9(4) . . ?
C28 C23 Te1 120.0(3) . . ?
C24 C23 Te1 120.1(3) . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
O7 C25 C24 124.9(4) . . ?
O7 C25 C26 114.5(4) . . ?
C24 C25 C26 120.6(4) . . ?
C27 C26 O3 125.2(4) . . ?
C27 C26 C25 119.9(4) . . ?
O3 C26 C25 114.9(4) . . ?
C26 C27 C28 119.1(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C23 C28 C27 120.9(4) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
O7 C29 C30 105.8(3) . . ?
O7 C29 H29A 110.6 . . ?
C30 C29 H29A 110.6 . . ?
O7 C29 H29B 110.6 . . ?
C30 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
O6 C30 C29 109.0(4) . . ?
O6 C30 H30A 109.9 . . ?
C29 C30 H30A 109.9 . . ?
O6 C30 H30B 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O6 C31 C32 114.0(4) . . ?
O6 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
O6 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
O5 C32 C31 108.5(4) . . ?
O5 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
O5 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O5 C33 C34 106.9(5) . . ?
O5 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
O5 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
O4 C34 C33 112.1(4) . . ?
O4 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
O4 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
O4 C35 C36 109.6(4) . . ?
O4 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
O4 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
O3 C36 C35 106.7(4) . . ?
O3 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
O3 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
C42 C37 C38 121.2(4) . . ?
C42 C37 Te2 122.1(3) . . ?
C38 C37 Te2 116.7(3) . . ?
C39 C38 C37 119.2(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
O8 C39 C38 125.9(4) . . ?
O8 C39 C40 113.7(3) . . ?
C38 C39 C40 120.4(4) . . ?
O12 C40 C41 126.1(4) . . ?
O12 C40 C39 114.4(3) . . ?
C41 C40 C39 119.5(4) . . ?
C40 C41 C42 119.5(4) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C37 C42 C41 120.2(4) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
O8 C43 C44 104.2(4) . . ?
O8 C43 H43A 110.9 . . ?
C44 C43 H43A 110.9 . . ?
O8 C43 H43B 110.9 . . ?
C44 C43 H43B 110.9 . . ?
H43A C43 H43B 108.9 . . ?
O9 C44 C43 107.3(3) . . ?
O9 C44 H44A 110.2 . . ?
C43 C44 H44A 110.2 . . ?
O9 C44 H44B 110.2 . . ?
C43 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
O9 C45 C46 114.1(4) . . ?
O9 C45 H45A 108.7 . . ?
C46 C45 H45A 108.7 . . ?
O9 C45 H45B 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
O10 C46 C45 109.5(4) . . ?
O10 C46 H46A 109.8 . . ?
C45 C46 H46A 109.8 . . ?
O10 C46 H46B 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
O10 C47 C48 108.4(4) . . ?
O10 C47 H47A 110.0 . . ?
C48 C47 H47A 110.0 . . ?
O10 C47 H47B 110.0 . . ?
C48 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
O11 C48 C47 113.8(4) . . ?
O11 C48 H48A 108.8 . . ?
C47 C48 H48A 108.8 . . ?
O11 C48 H48B 108.8 . . ?
C47 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
O11 C49 C50 106.8(3) . . ?
O11 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
O11 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
O12 C50 C49 105.0(4) . . ?
O12 C50 H50A 110.7 . . ?
C49 C50 H50A 110.7 . . ?
O12 C50 H50B 110.7 . . ?
C49 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
F11 C51 C56 120.0(5) . . ?
F11 C51 C52 119.4(5) . . ?
C56 C51 C52 120.6(5) . . ?
F12 C52 C51 121.2(6) . . ?
F12 C52 C53 119.4(5) . . ?
C51 C52 C53 119.3(5) . . ?
F13 C53 C54 119.8(5) . . ?
F13 C53 C52 119.4(5) . . ?
C54 C53 C52 120.8(5) . . ?
F14 C54 C53 119.5(5) . . ?
F14 C54 C55 121.5(5) . . ?
C53 C54 C55 119.0(5) . . ?
F15 C55 C56 120.3(5) . . ?
F15 C55 C54 118.3(5) . . ?
C56 C55 C54 121.4(5) . . ?
C51 C56 C55 118.9(5) . . ?
C51 C56 N12 120.1(4) . . ?
C55 C56 N12 121.0(4) . . ?
N12 C57 C58 102.8(4) . . ?
N12 C57 Te03 123.5(3) . . ?
C58 C57 Te03 133.7(3) . . ?
N14 C58 C57 109.2(4) . . ?
N14 C58 C59 120.3(4) . . ?
C57 C58 C59 130.4(4) . . ?
C64 C59 C60 119.0(4) . . ?
C64 C59 C58 118.8(4) . . ?
C60 C59 C58 122.1(4) . . ?
C61 C60 C59 121.4(4) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C62 C61 C60 119.4(4) . . ?
C62 C61 C65 119.1(4) . . ?
C60 C61 C65 121.4(4) . . ?
C63 C62 C61 118.5(4) . . ?
C63 C62 H62 120.8 . . ?
C61 C62 H62 120.8 . . ?
C62 C63 C64 122.5(4) . . ?
C62 C63 N8 118.9(4) . . ?
C64 C63 N8 118.6(4) . . ?
C59 C64 C63 119.1(4) . . ?
C59 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
N9 C65 C66 109.1(4) . . ?
N9 C65 C61 121.3(4) . . ?
C66 C65 C61 129.6(4) . . ?
N11 C66 C65 102.1(4) . . ?
N11 C66 Te04 124.3(3) . . ?
C65 C66 Te04 133.4(3) . . ?
C68 C67 C72 119.2(4) . . ?
C68 C67 N11 121.0(4) . . ?
C72 C67 N11 119.8(4) . . ?
F16 C68 C67 119.6(4) . . ?
F16 C68 C69 119.3(5) . . ?
C67 C68 C69 121.1(5) . . ?
F17 C69 C70 119.7(5) . . ?
F17 C69 C68 120.3(6) . . ?
C70 C69 C68 120.0(5) . . ?
F18 C70 C71 120.2(5) . . ?
F18 C70 C69 119.9(5) . . ?
C71 C70 C69 119.9(5) . . ?
F19 C71 C72 119.8(5) . . ?
F19 C71 C70 120.3(5) . . ?
C72 C71 C70 119.8(5) . . ?
F20 C72 C71 119.2(5) . . ?
F20 C72 C67 120.9(4) . . ?
C71 C72 C67 119.9(5) . . ?
C74 C73 C78 119.4(5) . . ?
C74 C73 Te03 119.9(4) . . ?
C78 C73 Te03 120.7(3) . . ?
C73 C74 C75 120.8(5) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C76 C75 C74 120.3(5) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
O21 C76 C75 126.1(4) . . ?
O21 C76 C77 114.2(5) . . ?
C75 C76 C77 119.7(5) . . ?
C78 C77 O22 126.2(4) . . ?
C78 C77 C76 119.7(4) . . ?
O22 C77 C76 114.1(4) . . ?
C77 C78 C73 120.2(4) . . ?
C77 C78 H78 119.9 . . ?
C73 C78 H78 119.9 . . ?
O21 C79 C80 107.1(5) . . ?
O21 C79 H79A 110.3 . . ?
C80 C79 H79A 110.3 . . ?
O21 C79 H79B 110.3 . . ?
C80 C79 H79B 110.3 . . ?
H79A C79 H79B 108.6 . . ?
O20 C80 C79 110.3(4) . . ?
O20 C80 H80A 109.6 . . ?
C79 C80 H80A 109.6 . . ?
O20 C80 H80B 109.6 . . ?
C79 C80 H80B 109.6 . . ?
H80A C80 H80B 108.1 . . ?
O20 C81 C82 111.2(5) . . ?
O20 C81 H81A 109.4 . . ?
C82 C81 H81A 109.4 . . ?
O20 C81 H81B 109.4 . . ?
C82 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
O19 C82 C81 108.3(6) . . ?
O19 C82 H82A 110.0 . . ?
C81 C82 H82A 110.0 . . ?
O19 C82 H82B 110.0 . . ?
C81 C82 H82B 110.0 . . ?
H82A C82 H82B 108.4 . . ?
O19 C83 C84 108.9(5) . . ?
O19 C83 H83A 109.9 . . ?
C84 C83 H83A 109.9 . . ?
O19 C83 H83B 109.9 . . ?
C84 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
O18 C84 C83 114.0(5) . . ?
O18 C84 H84A 108.8 . . ?
C83 C84 H84A 108.8 . . ?
O18 C84 H84B 108.8 . . ?
C83 C84 H84B 108.8 . . ?
H84A C84 H84B 107.6 . . ?
O18 C85 C86 108.7(4) . . ?
O18 C85 H85A 110.0 . . ?
C86 C85 H85A 110.0 . . ?
O18 C85 H85B 110.0 . . ?
C86 C85 H85B 110.0 . . ?
H85A C85 H85B 108.3 . . ?
O22 C86 C85 105.5(4) . . ?
O22 C86 H86A 110.6 . . ?
C85 C86 H86A 110.6 . . ?
O22 C86 H86B 110.6 . . ?
C85 C86 H86B 110.6 . . ?
H86A C86 H86B 108.8 . . ?
C92 C87 C88 120.3(4) . . ?
C92 C87 Te04 122.6(3) . . ?
C88 C87 Te04 117.1(3) . . ?
C87 C88 C89 119.4(4) . . ?
C87 C88 H88 120.3 . . ?
C89 C88 H88 120.3 . . ?
O17 C89 C88 124.6(5) . . ?
O17 C89 C90 114.6(5) . . ?
C88 C89 C90 120.7(4) . . ?
O13 C90 C91 125.2(5) . . ?
O13 C90 C89 115.0(4) . . ?
C91 C90 C89 119.8(5) . . ?
C90 C91 C92 119.7(5) . . ?
C90 C91 H91 120.2 . . ?
C92 C91 H91 120.2 . . ?
C87 C92 C91 120.1(4) . . ?
C87 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
O13 C93 C94 106.5(5) . . ?
O13 C93 H93A 110.4 . . ?
C94 C93 H93A 110.4 . . ?
O13 C93 H93B 110.4 . . ?
C94 C93 H93B 110.4 . . ?
H93A C93 H93B 108.6 . . ?
O14 C94 C93 107.4(4) . . ?
O14 C94 H94A 110.2 . . ?
C93 C94 H94A 110.2 . . ?
O14 C94 H94B 110.2 . . ?
C93 C94 H94B 110.2 . . ?
H94A C94 H94B 108.5 . . ?
O14 C95 C96 112.0(5) . . ?
O14 C95 H95A 109.2 . . ?
C96 C95 H95A 109.2 . . ?
O14 C95 H95B 109.2 . . ?
C96 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
O15 C96 C95 108.1(5) . . ?
O15 C96 H96A 110.1 . . ?
C95 C96 H96A 110.1 . . ?
O15 C96 H96B 110.1 . . ?
C95 C96 H96B 110.1 . . ?
H96A C96 H96B 108.4 . . ?
O15 C97 C98 109.2(5) . . ?
O15 C97 H97A 109.8 . . ?
C98 C97 H97A 109.8 . . ?
O15 C97 H97B 109.8 . . ?
C98 C97 H97B 109.8 . . ?
H97A C97 H97B 108.3 . . ?
O16 C98 C97 113.6(5) . . ?
O16 C98 H98A 108.8 . . ?
C97 C98 H98A 108.8 . . ?
O16 C98 H98B 108.8 . . ?
C97 C98 H98B 108.8 . . ?
H98A C98 H98B 107.7 . . ?
O16 C99 C100 108.6(5) . . ?
O16 C99 H99A 110.0 . . ?
C100 C99 H99A 110.0 . . ?
O16 C99 H99B 110.0 . . ?
C100 C99 H99B 110.0 . . ?
H99A C99 H99B 108.4 . . ?
O17 C100 C99 104.1(5) . . ?
O17 C100 H10A 110.9 . . ?
C99 C100 H10A 110.9 . . ?
O17 C100 H10B 110.9 . . ?
C99 C100 H10B 110.9 . . ?
H10A C100 H10B 108.9 . . ?
Cl8 C107 Cl9 112.8(7) . . ?
Cl8 C107 Cl20 108.3(6) . . ?
Cl9 C107 Cl20 111.3(5) . . ?
Cl8 C107 H107 108.1 . . ?
Cl9 C107 H107 108.1 . . ?
Cl20 C107 H107 108.1 . . ?
Cl4 C102 Cl19 107.0(7) . . ?
Cl4 C102 Cl3 118.0(9) . . ?
Cl19 C102 Cl3 113.8(9) . . ?
Cl4 C102 H102 105.7 . . ?
Cl19 C102 H102 105.7 . . ?
Cl3 C102 H102 105.7 . . ?
Cl12 C108 Cl16 110.7(4) . . ?
Cl12 C108 Cl15 111.4(4) . . ?
Cl16 C108 Cl15 111.1(3) . . ?
Cl12 C108 H108 107.8 . . ?
Cl16 C108 H108 107.8 . . ?
Cl15 C108 H108 107.8 . . ?
Cl10 C104 Cl5 111.0(3) . . ?
Cl10 C104 Cl6 110.9(3) . . ?
Cl5 C104 Cl6 110.6(3) . . ?
Cl10 C104 H104 108.1 . . ?
Cl5 C104 H104 108.1 . . ?
Cl6 C104 H104 108.1 . . ?
Cl17 C103 Cl18 109.2(4) . . ?
Cl17 C103 Cl7 108.6(4) . . ?
Cl18 C103 Cl7 110.7(4) . . ?
Cl17 C103 H103 109.4 . . ?
Cl18 C103 H103 109.4 . . ?
Cl7 C103 H103 109.4 . . ?
Cl2 C101 Cl1 110.4(5) . . ?
Cl2 C101 Cl21 108.8(4) . . ?
Cl1 C101 Cl21 113.8(4) . . ?
Cl2 C101 H101 107.9 . . ?
Cl1 C101 H101 107.9 . . ?
Cl21 C101 H101 107.9 . . ?
Cl14 C105 Cl11 110.6(3) . . ?
Cl14 C105 Cl13 108.3(4) . . ?
Cl11 C105 Cl13 109.9(3) . . ?
Cl14 C105 H105 109.3 . . ?
Cl11 C105 H105 109.3 . . ?
Cl13 C105 H105 109.3 . . ?
C16 N1 N2 111.1(4) . . ?
C16 N1 C17 129.6(4) . . ?
N2 N1 C17 118.9(4) . . ?
N3 N2 N1 107.1(4) . . ?
N2 N3 C15 109.6(4) . . ?
O2 N4 O1 123.5(5) . . ?
O2 N4 C11 118.0(5) . . ?
O1 N4 C11 118.4(5) . . ?
N6 N5 C8 109.0(4) . . ?
N5 N6 N7 107.0(4) . . ?
C7 N7 N6 111.6(4) . . ?
C7 N7 C1 129.2(4) . . ?
N6 N7 C1 119.2(4) . . ?
O23 N8 O24 124.2(5) . . ?
O23 N8 C63 118.0(5) . . ?
O24 N8 C63 117.8(5) . . ?
N10 N9 C65 109.4(4) . . ?
N9 N10 N11 107.1(4) . . ?
N10 N11 C66 112.1(4) . . ?
N10 N11 C67 120.5(4) . . ?
C66 N11 C67 127.4(4) . . ?
N13 N12 C57 112.5(4) . . ?
N13 N12 C56 120.0(4) . . ?
C57 N12 C56 127.5(4) . . ?
N12 N13 N14 106.3(4) . . ?
N13 N14 C58 109.2(4) . . ?
H15A N15 H15B 111.2 . . ?
H15A N15 H15C 105.7 . . ?
H15B N15 H15C 108.4 . . ?
H15A N15 H15D 111.3 . . ?
H15B N15 H15D 111.7 . . ?
H15C N15 H15D 108.2 . . ?
H16A N16 H16B 108.6 . . ?
H16A N16 H16C 123.2 . . ?
H16B N16 H16C 108.8 . . ?
H16A N16 H16D 106.8 . . ?
H16B N16 H16D 103.1 . . ?
H16C N16 H16D 104.5 . . ?
C26 O3 C36 118.3(3) . . ?
C35 O4 C34 114.0(4) . . ?
C33 O5 C32 111.2(4) . . ?
C30 O6 C31 114.7(4) . . ?
C25 O7 C29 118.2(3) . . ?
C39 O8 C43 119.7(3) . . ?
C44 O9 C45 112.9(3) . . ?
C47 O10 C46 111.1(4) . . ?
C49 O11 C48 113.5(3) . . ?
C40 O12 C50 117.9(3) . . ?
C90 O13 C93 118.4(4) . . ?
C95 O14 C94 113.6(4) . . ?
C97 O15 C96 111.7(5) . . ?
C99 O16 C98 113.6(5) . . ?
C89 O17 C100 117.8(4) . . ?
C85 O18 C84 113.1(4) . . ?
C83 O19 C82 112.2(5) . . ?
C81 O20 C80 114.8(5) . . ?
C76 O21 C79 118.1(4) . . ?
C77 O22 C86 118.2(4) . . ?
C23 Te1 C7 90.44(16) . . ?
C16 Te2 C37 92.60(15) . . ?
C73 Te03 C57 93.11(17) . . ?
C66 Te04 C87 93.57(18) . . ?
Cl22 C106 Cl23 111.3(8) . . ?
Cl22 C106 Cl24 111.3(8) . . ?
Cl23 C106 Cl24 107.4(8) . . ?
Cl22 C106 H106 108.9 . . ?
Cl23 C106 H106 108.9 . . ?
Cl24 C106 H106 108.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N15 H15A O4 0.88 2.01 2.871(4) 165.3 .
N15 H15A O5 0.88 2.37 2.821(4) 112.1 .
N15 H15B O11 0.88 1.97 2.833(4) 165.4 .
N15 H15B O12 0.88 2.43 2.944(4) 117.5 .
N15 H15C O8 0.89 2.31 2.958(4) 130.0 .
N15 H15C O9 0.89 2.11 2.932(4) 153.5 .
N15 H15D O6 0.89 2.31 2.952(4) 128.8 .
N15 H15D O7 0.89 2.21 3.033(4) 154.3 .
N16 H16A O16 0.86 2.17 2.840(5) 134.2 1_455
N16 H16A O17 0.86 2.19 2.926(5) 143.5 1_455
N16 H16B O20 0.92 1.96 2.851(5) 164.7 1_455
N16 H16C O18 0.96 2.01 2.915(5) 155.7 1_455
N16 H16C O22 0.96 2.43 3.086(5) 125.3 1_455
N16 H16D O13 0.91 2.55 3.024(5) 113.0 1_455
N16 H16D O14 0.91 2.03 2.903(5) 161.9 1_455
N16 H16D O15 0.91 2.37 2.819(5) 110.3 1_455

_refine_diff_density_max         1.989
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.122




