# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_BrTAM
_database_code_depnum_ccdc_archive 'CCDC 2407188'
loop_
_audit_author_name
_audit_author_address
'Calvin Samuel P'
;University of Hyderabad
India
;
_audit_update_record             
;
2024-12-03 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H76 O14 P2 Te4, 2(Br), 2(C H Cl3)'
_chemical_formula_sum            'C76 H78 Br2 Cl6 O14 P2 Te4'
_chemical_formula_weight         2160.24

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'
Br Br -0.2901 2.4595 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.3140(4)
_cell_length_b                   23.7299(7)
_cell_length_c                   14.1869(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.379(3)
_cell_angle_gamma                90
_cell_volume                     4300.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18049
_cell_measurement_temperature    297(1)
_cell_measurement_theta_max      26.8630
_cell_measurement_theta_min      2.0700

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.554
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      297(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_reflns_number            38770
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.042
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7561
_reflns_number_gt                5616
_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.
 
 _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_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7561
_refine_ls_number_parameters     501
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.048
_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_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 0.35995(5) 0.44966(3) 0.41402(6) 0.0540(2) Uani 1 1 d . . . . .
Te1 Te 0.54599(3) 0.41683(2) 0.62108(3) 0.03713(14) Uani 1 1 d . . . . .
Te2 Te 0.38649(3) 0.53509(2) 0.61692(3) 0.03773(15) Uani 1 1 d . . . . .
P1 P 0.70490(12) 0.33374(7) 0.50039(14) 0.0430(4) Uani 1 1 d . . . . .
O1 O 0.4530(3) 0.46357(16) 0.6751(3) 0.0398(10) Uani 1 1 d . . . . .
O2 O 0.6562(3) 0.34807(18) 0.5810(3) 0.0540(12) Uani 1 1 d . . . . .
O3 O 0.7014(3) 0.37848(18) 0.4247(4) 0.0562(13) Uani 1 1 d . . . . .
C11 C 0.6571(4) 0.4184(3) 0.7608(5) 0.0442(16) Uani 1 1 d . . . . .
C12 C 0.6699(5) 0.4672(3) 0.8147(5) 0.0576(19) Uani 1 1 d . . . . .
H12 H 0.625637 0.497529 0.791163 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7469(6) 0.4727(3) 0.9029(6) 0.069(2) Uani 1 1 d . . . . .
H13 H 0.753357 0.505943 0.938842 0.083 Uiso 1 1 calc R U . . .
C14 C 0.8126(6) 0.4291(4) 0.9365(6) 0.073(2) Uani 1 1 d . . . . .
C15 C 0.8007(6) 0.3795(4) 0.8846(7) 0.089(3) Uani 1 1 d . . . . .
H15 H 0.845131 0.349335 0.908781 0.106 Uiso 1 1 calc R U . . .
C16 C 0.7224(5) 0.3741(3) 0.7957(6) 0.068(2) Uani 1 1 d . . . . .
H16 H 0.714752 0.340485 0.760548 0.081 Uiso 1 1 calc R U . . .
O10 O 0.8919(5) 0.4289(3) 1.0223(5) 0.113(2) Uani 1 1 d . . . . .
C17 C 0.9025(9) 0.4782(6) 1.0827(8) 0.153(5) Uani 1 1 d . . . . .
H17A H 0.967699 0.476676 1.133473 0.230 Uiso 1 1 calc R U . . .
H17B H 0.845690 0.479748 1.111958 0.230 Uiso 1 1 calc R U . . .
H17C H 0.901059 0.511177 1.043174 0.230 Uiso 1 1 calc R U . . .
C21 C 0.4632(4) 0.3458(3) 0.6439(5) 0.0423(15) Uani 1 1 d . . . . .
C22 C 0.4450(6) 0.3363(3) 0.7334(6) 0.072(2) Uani 1 1 d . . . . .
H22 H 0.473396 0.359996 0.786496 0.086 Uiso 1 1 calc R U . . .
C23 C 0.3842(8) 0.2911(4) 0.7427(8) 0.098(3) Uani 1 1 d . . . . .
H23 H 0.368955 0.285953 0.802207 0.118 Uiso 1 1 calc R U . . .
C24 C 0.3455(7) 0.2539(3) 0.6697(8) 0.082(3) Uani 1 1 d . . . . .
C25 C 0.3626(7) 0.2632(4) 0.5826(7) 0.093(3) Uani 1 1 d . . . . .
H25 H 0.335312 0.238563 0.530721 0.112 Uiso 1 1 calc R U . . .
C26 C 0.4219(6) 0.3102(3) 0.5687(6) 0.072(2) Uani 1 1 d . . . . .
H26 H 0.432523 0.316715 0.507556 0.087 Uiso 1 1 calc R U . . .
O20 O 0.2886(6) 0.2104(3) 0.6907(6) 0.128(3) Uani 1 1 d . . . . .
C27 C 0.2489(12) 0.1720(5) 0.6213(12) 0.196(8) Uani 1 1 d . . . . .
H27A H 0.216271 0.142445 0.648392 0.294 Uiso 1 1 calc R U . . .
H27B H 0.304118 0.156392 0.598086 0.294 Uiso 1 1 calc R U . . .
H27C H 0.197903 0.189460 0.567683 0.294 Uiso 1 1 calc R U . . .
C31 C 0.4396(4) 0.5688(3) 0.7593(5) 0.0439(16) Uani 1 1 d . . . . .
C32 C 0.5236(6) 0.6054(3) 0.7816(6) 0.068(2) Uani 1 1 d . . . . .
H32 H 0.545397 0.621638 0.731063 0.082 Uiso 1 1 calc R U . . .
C33 C 0.5751(6) 0.6181(4) 0.8766(7) 0.085(3) Uani 1 1 d . . . . .
H33 H 0.632252 0.642338 0.890457 0.102 Uiso 1 1 calc R U . . .
C34 C 0.5424(6) 0.5947(4) 0.9528(6) 0.069(2) Uani 1 1 d . . . . .
C35 C 0.4557(6) 0.5612(4) 0.9295(6) 0.071(2) Uani 1 1 d . . . . .
H35 H 0.429101 0.548345 0.979597 0.085 Uiso 1 1 calc R U . . .
C36 C 0.4069(5) 0.5459(3) 0.8351(5) 0.0562(19) Uani 1 1 d . . . . .
H36 H 0.351955 0.520214 0.821878 0.067 Uiso 1 1 calc R U . . .
O30 O 0.5882(5) 0.6038(3) 1.0512(5) 0.112(2) Uani 1 1 d . . . . .
C37 C 0.6905(8) 0.6201(5) 1.0793(8) 0.125(4) Uani 1 1 d . . . . .
H37A H 0.716940 0.618222 1.149507 0.187 Uiso 1 1 calc R U . . .
H37B H 0.695885 0.658142 1.057954 0.187 Uiso 1 1 calc R U . . .
H37C H 0.730602 0.595609 1.050027 0.187 Uiso 1 1 calc R U . . .
C41 C 0.2409(4) 0.5048(3) 0.6288(5) 0.0418(15) Uani 1 1 d . . . . .
C42 C 0.1621(5) 0.5414(3) 0.6358(6) 0.0540(19) Uani 1 1 d . . . . .
H42 H 0.172592 0.580148 0.635675 0.065 Uiso 1 1 calc R U . . .
C43 C 0.0683(5) 0.5201(3) 0.6428(6) 0.060(2) Uani 1 1 d . . . . .
H43 H 0.014826 0.544630 0.645702 0.071 Uiso 1 1 calc R U . . .
C44 C 0.0527(4) 0.4628(3) 0.6455(5) 0.0518(18) Uani 1 1 d . . . . .
C45 C 0.1312(5) 0.4274(3) 0.6386(7) 0.076(3) Uani 1 1 d . . . . .
H45 H 0.121255 0.388649 0.640385 0.091 Uiso 1 1 calc R U . . .
C46 C 0.2245(5) 0.4476(3) 0.6290(6) 0.065(2) Uani 1 1 d . . . . .
H46 H 0.276270 0.422756 0.622752 0.078 Uiso 1 1 calc R U . . .
O40 O -0.0364(3) 0.4380(2) 0.6546(4) 0.0761(17) Uani 1 1 d . . . . .
C47 C -0.1231(5) 0.4730(3) 0.6536(6) 0.075(2) Uani 1 1 d . . . . .
H47A H -0.181501 0.450043 0.656487 0.112 Uiso 1 1 calc R U . . .
H47B H -0.141587 0.494929 0.594371 0.112 Uiso 1 1 calc R U . . .
H47C H -0.104733 0.497755 0.709420 0.112 Uiso 1 1 calc R U . . .
C51 C 0.6449(4) 0.2715(3) 0.4383(5) 0.0433(16) Uani 1 1 d . . . . .
C52 C 0.6111(5) 0.2292(3) 0.4904(6) 0.064(2) Uani 1 1 d . . . . .
H52 H 0.619061 0.233711 0.557193 0.077 Uiso 1 1 calc R U . . .
C53 C 0.5655(7) 0.1804(4) 0.4432(8) 0.093(3) Uani 1 1 d . . . . .
H53 H 0.543421 0.152160 0.478327 0.112 Uiso 1 1 calc R U . . .
C54 C 0.5534(7) 0.1740(4) 0.3444(9) 0.100(3) Uani 1 1 d . . . . .
H54 H 0.522060 0.141586 0.312439 0.119 Uiso 1 1 calc R U . . .
C55 C 0.5871(8) 0.2152(4) 0.2924(8) 0.096(3) Uani 1 1 d . . . . .
H55 H 0.579235 0.210653 0.225624 0.116 Uiso 1 1 calc R U . . .
C56 C 0.6329(6) 0.2633(4) 0.3404(6) 0.072(2) Uani 1 1 d . . . . .
H56 H 0.656187 0.290865 0.305042 0.087 Uiso 1 1 calc R U . . .
C57 C 0.8397(5) 0.3164(3) 0.5623(6) 0.064(2) Uani 1 1 d . . . . .
H57A H 0.871845 0.348762 0.600827 0.077 Uiso 1 1 calc R U . . .
H57B H 0.840175 0.285809 0.607808 0.077 Uiso 1 1 calc R U . . .
C58 C 0.9054(6) 0.2998(4) 0.4992(7) 0.100(3) Uani 1 1 d . . . . .
H58 H 0.902985 0.322866 0.445681 0.120 Uiso 1 1 calc R U . . .
C59 C 0.9656(8) 0.2567(5) 0.5108(9) 0.135(5) Uani 1 1 d . . . . .
H59A H 0.970654 0.232338 0.563248 0.162 Uiso 1 1 calc R U . . .
H59B H 1.004190 0.249780 0.466629 0.162 Uiso 1 1 calc R U . . .
C60 C 0.1954(8) 0.3433(4) 0.3000(10) 0.167(4) Uani 1 1 d D U . . .
H60 H 0.223220 0.368444 0.356130 0.201 Uiso 0.483(10) 1 calc R U P A 1
H60' H 0.249227 0.372461 0.320722 0.201 Uiso 0.517(10) 1 calc R U P A 2
Cl1 Cl 0.2928(9) 0.2928(4) 0.2878(12) 0.151(4) Uani 0.483(10) 1 d D U P A 1
Cl2 Cl 0.1667(8) 0.3802(4) 0.1886(7) 0.152(3) Uani 0.483(10) 1 d D U P A 1
Cl3 Cl 0.0998(9) 0.3022(7) 0.3174(13) 0.271(6) Uani 0.483(10) 1 d D U P A 1
Cl1' Cl 0.2493(10) 0.2820(4) 0.2797(13) 0.184(5) Uani 0.517(10) 1 d D U P A 2
Cl2' Cl 0.0948(11) 0.3665(5) 0.2012(8) 0.199(5) Uani 0.517(10) 1 d D U P A 2
Cl3' Cl 0.1226(8) 0.3350(5) 0.3919(9) 0.212(4) Uani 0.517(10) 1 d . U P A 2


_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
Br1 Te1 3.3567(8) . ?
Br1 Te2 3.4565(8) . ?
Br1 Te1 3.4936(8) 3_666 ?
Br1 Te2 3.5434(7) 3_666 ?
Te1 O1 1.972(4) . ?
Te1 C21 2.087(6) . ?
Te1 C11 2.113(7) . ?
Te1 O2 2.368(4) . ?
Te2 O1 1.983(4) . ?
Te2 C31 2.101(7) . ?
Te2 C41 2.118(5) . ?
Te2 O3 2.353(4) 3_666 ?
P1 O3 1.502(5) . ?
P1 O2 1.504(4) . ?
P1 C51 1.788(7) . ?
P1 C57 1.810(7) . ?
C11 C16 1.366(9) . ?
C11 C12 1.372(9) . ?
C12 C13 1.382(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.352(11) . ?
C13 H13 0.9300 . ?
C14 O10 1.368(9) . ?
C14 C15 1.373(11) . ?
C15 C16 1.398(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
O10 C17 1.434(12) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 C26 1.350(9) . ?
C21 C22 1.378(9) . ?
C22 C23 1.372(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.348(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.338(11) . ?
C24 O20 1.362(8) . ?
C25 C26 1.412(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O20 C27 1.336(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 C36 1.381(9) . ?
C31 C32 1.381(8) . ?
C32 C33 1.362(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.364(10) . ?
C34 O30 1.374(9) . ?
C35 C36 1.362(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
O30 C37 1.363(11) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 C46 1.376(9) . ?
C41 C42 1.386(8) . ?
C42 C43 1.378(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.376(9) . ?
C43 H43 0.9300 . ?
C44 O40 1.364(7) . ?
C44 C45 1.367(9) . ?
C45 C46 1.373(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
O40 C47 1.419(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C51 C56 1.367(10) . ?
C51 C52 1.395(9) . ?
C52 C53 1.389(11) . ?
C52 H52 0.9300 . ?
C53 C54 1.373(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.373(13) . ?
C54 H54 0.9300 . ?
C55 C56 1.379(11) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.469(10) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.281(12) . ?
C58 H58 0.9300 . ?
C59 H59A 0.9300 . ?
C59 H59B 0.9300 . ?
C60 Cl3 1.676(11) . ?
C60 Cl1' 1.683(13) . ?
C60 Cl2' 1.733(12) . ?
C60 Cl2 1.753(12) . ?
C60 Cl1 1.810(13) . ?
C60 Cl3' 1.841(14) . ?
C60 H60 0.9800 . ?
C60 H60' 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Te1 Br1 Te2 61.991(16) . . ?
Te1 Br1 Te1 97.441(19) . 3_666 ?
Te2 Br1 Te1 68.300(16) . 3_666 ?
Te1 Br1 Te2 68.805(15) . 3_666 ?
Te2 Br1 Te2 99.558(18) . 3_666 ?
Te1 Br1 Te2 59.828(14) 3_666 3_666 ?
O1 Te1 C21 88.68(19) . . ?
O1 Te1 C11 88.6(2) . . ?
C21 Te1 C11 97.4(2) . . ?
O1 Te1 O2 168.68(16) . . ?
C21 Te1 O2 82.58(19) . . ?
C11 Te1 O2 85.4(2) . . ?
O1 Te1 Br1 79.65(12) . . ?
C21 Te1 Br1 91.80(18) . . ?
C11 Te1 Br1 164.88(18) . . ?
O2 Te1 Br1 107.70(12) . . ?
O1 Te1 Br1 80.50(11) . 3_666 ?
C21 Te1 Br1 168.53(15) . 3_666 ?
C11 Te1 Br1 86.18(17) . 3_666 ?
O2 Te1 Br1 108.62(11) . 3_666 ?
Br1 Te1 Br1 82.559(19) . 3_666 ?
O1 Te2 C31 86.3(2) . . ?
O1 Te2 C41 89.3(2) . . ?
C31 Te2 C41 96.9(2) . . ?
O1 Te2 O3 169.24(16) . 3_666 ?
C31 Te2 O3 85.3(2) . 3_666 ?
C41 Te2 O3 85.05(19) . 3_666 ?
O1 Te2 Br1 76.92(12) . . ?
C31 Te2 Br1 162.10(17) . . ?
C41 Te2 Br1 89.24(17) . . ?
O3 Te2 Br1 112.07(12) 3_666 . ?
O1 Te2 Br1 79.05(10) . 3_666 ?
C31 Te2 Br1 90.35(15) . 3_666 ?
C41 Te2 Br1 165.89(17) . 3_666 ?
O3 Te2 Br1 107.69(10) 3_666 3_666 ?
Br1 Te2 Br1 80.442(18) . 3_666 ?
O3 P1 O2 116.8(2) . . ?
O3 P1 C51 108.2(3) . . ?
O2 P1 C51 109.4(3) . . ?
O3 P1 C57 109.5(3) . . ?
O2 P1 C57 105.3(3) . . ?
C51 P1 C57 107.2(3) . . ?
Te1 O1 Te2 125.1(2) . . ?
P1 O2 Te1 140.1(3) . . ?
P1 O3 Te2 135.1(2) . 3_666 ?
C16 C11 C12 118.8(7) . . ?
C16 C11 Te1 122.1(5) . . ?
C12 C11 Te1 118.8(5) . . ?
C11 C12 C13 121.9(7) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 119.2(8) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 O10 125.2(9) . . ?
C13 C14 C15 120.2(8) . . ?
O10 C14 C15 114.7(8) . . ?
C14 C15 C16 120.4(8) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.5(8) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C14 O10 C17 116.8(8) . . ?
O10 C17 H17A 109.5 . . ?
O10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 119.2(6) . . ?
C26 C21 Te1 119.9(5) . . ?
C22 C21 Te1 120.9(5) . . ?
C23 C22 C21 118.6(8) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C24 C23 C22 123.1(8) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C25 C24 C23 118.3(7) . . ?
C25 C24 O20 125.2(9) . . ?
C23 C24 O20 116.5(8) . . ?
C24 C25 C26 120.5(8) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.2(7) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C27 O20 C24 119.1(9) . . ?
O20 C27 H27A 109.5 . . ?
O20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C31 C32 118.8(7) . . ?
C36 C31 Te2 120.3(5) . . ?
C32 C31 Te2 119.4(5) . . ?
C33 C32 C31 121.0(7) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.1(7) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 O30 116.1(8) . . ?
C35 C34 C33 118.3(8) . . ?
O30 C34 C33 125.6(8) . . ?
C36 C35 C34 122.0(7) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C31 119.6(7) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C37 O30 C34 117.5(8) . . ?
O30 C37 H37A 109.5 . . ?
O30 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O30 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C41 C42 119.6(5) . . ?
C46 C41 Te2 119.0(4) . . ?
C42 C41 Te2 121.4(5) . . ?
C43 C42 C41 119.7(6) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 120.8(6) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
O40 C44 C45 116.4(6) . . ?
O40 C44 C43 124.9(6) . . ?
C45 C44 C43 118.8(6) . . ?
C44 C45 C46 121.6(7) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C41 119.6(6) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
C44 O40 C47 118.2(6) . . ?
O40 C47 H47A 109.5 . . ?
O40 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O40 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C56 C51 C52 118.2(7) . . ?
C56 C51 P1 121.8(6) . . ?
C52 C51 P1 120.0(5) . . ?
C53 C52 C51 120.5(8) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 119.5(9) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 120.5(10) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 119.3(10) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C51 C56 C55 121.9(9) . . ?
C51 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C58 C57 P1 116.4(6) . . ?
C58 C57 H57A 108.2 . . ?
P1 C57 H57A 108.2 . . ?
C58 C57 H57B 108.2 . . ?
P1 C57 H57B 108.2 . . ?
H57A C57 H57B 107.3 . . ?
C59 C58 C57 126.5(10) . . ?
C59 C58 H58 116.8 . . ?
C57 C58 H58 116.8 . . ?
C58 C59 H59A 120.0 . . ?
C58 C59 H59B 120.0 . . ?
H59A C59 H59B 120.0 . . ?
Cl1' C60 Cl2' 113.9(10) . . ?
Cl3 C60 Cl2 116.3(9) . . ?
Cl3 C60 Cl1 102.9(8) . . ?
Cl2 C60 Cl1 103.0(8) . . ?
Cl1' C60 Cl3' 111.3(9) . . ?
Cl2' C60 Cl3' 99.6(8) . . ?
Cl3 C60 H60 111.3 . . ?
Cl2 C60 H60 111.3 . . ?
Cl1 C60 H60 111.3 . . ?
Cl1' C60 H60' 110.5 . . ?
Cl2' C60 H60' 110.5 . . ?
Cl3' C60 H60' 110.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O2 Te1 12.9(5) . . . . ?
C51 P1 O2 Te1 -110.4(4) . . . . ?
C57 P1 O2 Te1 134.7(4) . . . . ?
O2 P1 O3 Te2 -11.7(5) . . . 3_666 ?
C51 P1 O3 Te2 112.2(4) . . . 3_666 ?
C57 P1 O3 Te2 -131.3(4) . . . 3_666 ?
C16 C11 C12 C13 0.0(11) . . . . ?
Te1 C11 C12 C13 -174.7(6) . . . . ?
C11 C12 C13 C14 1.2(12) . . . . ?
C12 C13 C14 O10 179.9(8) . . . . ?
C12 C13 C14 C15 -1.9(13) . . . . ?
C13 C14 C15 C16 1.5(14) . . . . ?
O10 C14 C15 C16 179.9(8) . . . . ?
C12 C11 C16 C15 -0.4(11) . . . . ?
Te1 C11 C16 C15 174.1(6) . . . . ?
C14 C15 C16 C11 -0.3(13) . . . . ?
C13 C14 O10 C17 2.8(14) . . . . ?
C15 C14 O10 C17 -175.5(9) . . . . ?
C26 C21 C22 C23 -0.8(12) . . . . ?
Te1 C21 C22 C23 175.6(6) . . . . ?
C21 C22 C23 C24 3.4(15) . . . . ?
C22 C23 C24 C25 -3.7(16) . . . . ?
C22 C23 C24 O20 178.3(9) . . . . ?
C23 C24 C25 C26 1.4(15) . . . . ?
O20 C24 C25 C26 179.2(9) . . . . ?
C22 C21 C26 C25 -1.3(12) . . . . ?
Te1 C21 C26 C25 -177.7(6) . . . . ?
C24 C25 C26 C21 1.0(14) . . . . ?
C25 C24 O20 C27 2.6(17) . . . . ?
C23 C24 O20 C27 -179.5(12) . . . . ?
C36 C31 C32 C33 1.3(12) . . . . ?
Te2 C31 C32 C33 -165.0(6) . . . . ?
C31 C32 C33 C34 -1.0(14) . . . . ?
C32 C33 C34 C35 -2.7(13) . . . . ?
C32 C33 C34 O30 179.4(8) . . . . ?
O30 C34 C35 C36 -175.7(7) . . . . ?
C33 C34 C35 C36 6.2(13) . . . . ?
C34 C35 C36 C31 -6.0(12) . . . . ?
C32 C31 C36 C35 2.1(11) . . . . ?
Te2 C31 C36 C35 168.3(6) . . . . ?
C35 C34 O30 C37 158.6(9) . . . . ?
C33 C34 O30 C37 -23.5(14) . . . . ?
C46 C41 C42 C43 0.0(11) . . . . ?
Te2 C41 C42 C43 179.6(6) . . . . ?
C41 C42 C43 C44 1.6(12) . . . . ?
C42 C43 C44 O40 178.4(7) . . . . ?
C42 C43 C44 C45 -1.6(12) . . . . ?
O40 C44 C45 C46 180.0(8) . . . . ?
C43 C44 C45 C46 0.0(13) . . . . ?
C44 C45 C46 C41 1.7(14) . . . . ?
C42 C41 C46 C45 -1.6(12) . . . . ?
Te2 C41 C46 C45 178.8(7) . . . . ?
C45 C44 O40 C47 -174.8(8) . . . . ?
C43 C44 O40 C47 5.2(12) . . . . ?
O3 P1 C51 C56 19.5(6) . . . . ?
O2 P1 C51 C56 147.7(6) . . . . ?
C57 P1 C51 C56 -98.5(6) . . . . ?
O3 P1 C51 C52 -162.0(5) . . . . ?
O2 P1 C51 C52 -33.8(6) . . . . ?
C57 P1 C51 C52 80.0(6) . . . . ?
C56 C51 C52 C53 -0.6(11) . . . . ?
P1 C51 C52 C53 -179.2(6) . . . . ?
C51 C52 C53 C54 -0.3(13) . . . . ?
C52 C53 C54 C55 0.9(15) . . . . ?
C53 C54 C55 C56 -0.4(15) . . . . ?
C52 C51 C56 C55 1.1(11) . . . . ?
P1 C51 C56 C55 179.6(6) . . . . ?
C54 C55 C56 C51 -0.6(14) . . . . ?
O3 P1 C57 C58 -54.4(7) . . . . ?
O2 P1 C57 C58 179.2(6) . . . . ?
C51 P1 C57 C58 62.7(7) . . . . ?
P1 C57 C58 C59 -131.7(10) . . . . ?

_refine_diff_density_max         1.963
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.154



####################################################################### 
# 
# 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_ITAM
_database_code_depnum_ccdc_archive 'CCDC 2407189'
loop_
_audit_author_name
_audit_author_address
'Calvin Samuel P'
;University of Hyderabad
India
;
_audit_update_record             
;
2024-12-03 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H76 I2 O14 P2 Te4'
_chemical_formula_weight         2015.48

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'
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'
I I -0.4742 1.8119 '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                   15.0680(3)
_cell_length_b                   17.3015(6)
_cell_length_c                   19.5456(5)
_cell_angle_alpha                78.761(2)
_cell_angle_beta                 81.495(2)
_cell_angle_gamma                85.877(2)
_cell_volume                     4938.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27463
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.3580
_cell_measurement_theta_min      2.0920


_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
__exptl_absorpt_coefficient_mu   1.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_reflns_number            79163
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             17366
_reflns_number_gt                8803
_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_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0780P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17366
_refine_ls_number_parameters     844
_refine_ls_number_restraints     2324
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1716
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.982
_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_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
I1 I 0.86162(4) 1.09659(4) 0.01447(3) 0.0952(2) Uani 1 1 d . . . . .
I2 I 0.47241(4) 0.44519(4) 0.39207(3) 0.1102(2) Uani 1 1 d . . . . .
Te1 Te 0.93249(3) 0.91040(3) 0.12042(2) 0.07327(19) Uani 1 1 d . U . . .
Te2 Te 0.90541(3) 0.91150(3) -0.05309(3) 0.08035(19) Uani 1 1 d . U . . .
O1 O 0.8811(3) 0.8696(3) 0.0480(2) 0.0771(15) Uani 1 1 d . U . . .
O2 O 0.9825(3) 0.9401(4) 0.2198(3) 0.0930(17) Uani 1 1 d . U . . .
O3 O 1.0813(4) 1.0571(4) 0.1765(3) 0.121(2) Uani 1 1 d . U . . .
C11 C 0.8041(4) 0.9067(4) 0.1811(3) 0.072(2) Uani 1 1 d D U . . .
C12 C 0.7296(5) 0.9293(5) 0.1479(4) 0.085(3) Uani 1 1 d D U . . .
H12 H 0.736566 0.949015 0.099673 0.102 Uiso 1 1 calc R U . . .
C13 C 0.6435(4) 0.9231(5) 0.1858(4) 0.089(3) Uani 1 1 d D U . . .
H13 H 0.592788 0.937527 0.163499 0.106 Uiso 1 1 calc R U . . .
C14 C 0.6361(4) 0.8955(5) 0.2560(4) 0.088(3) Uani 1 1 d D U . . .
C15 C 0.7081(5) 0.8707(5) 0.2909(4) 0.084(2) Uani 1 1 d D U . . .
H15 H 0.700017 0.849348 0.338810 0.101 Uiso 1 1 calc R U . . .
C16 C 0.7932(5) 0.8781(5) 0.2533(4) 0.079(2) Uani 1 1 d D U . . .
H16 H 0.843373 0.864033 0.276311 0.095 Uiso 1 1 calc R U . . .
O10 O 0.5543(3) 0.8871(4) 0.2992(3) 0.110(2) Uani 1 1 d D U . . .
C17 C 0.4755(5) 0.9020(7) 0.2666(5) 0.149(5) Uani 1 1 d D U . . .
H17A H 0.423742 0.894291 0.301945 0.223 Uiso 1 1 calc R U . . .
H17B H 0.473896 0.955403 0.241237 0.223 Uiso 1 1 calc R U . . .
H17C H 0.475218 0.866468 0.234594 0.223 Uiso 1 1 calc R U . . .
C21 C 0.9718(5) 0.7950(4) 0.1651(4) 0.076(2) Uani 1 1 d D U . . .
C22 C 1.0567(6) 0.7799(5) 0.1806(5) 0.116(3) Uani 1 1 d D U . . .
H22 H 1.095901 0.820710 0.173982 0.140 Uiso 1 1 calc R U . . .
C23 C 1.0846(7) 0.7035(6) 0.2061(6) 0.149(5) Uani 1 1 d D U . . .
H23 H 1.143272 0.691953 0.215715 0.178 Uiso 1 1 calc R U . . .
C24 C 1.0258(8) 0.6454(6) 0.2172(6) 0.153(5) Uani 1 1 d D U . . .
C25 C 0.9398(6) 0.6591(5) 0.2044(6) 0.123(4) Uani 1 1 d D U . . .
H25 H 0.899680 0.618629 0.214582 0.148 Uiso 1 1 calc R U . . .
C26 C 0.9135(5) 0.7353(5) 0.1758(4) 0.092(3) Uani 1 1 d D U . . .
H26 H 0.855859 0.746090 0.163675 0.111 Uiso 1 1 calc R U . . .
O20 O 1.0533(10) 0.5630(7) 0.2303(12) 0.152(6) Uiso 0.61(3) 1 d D U P A 1
C27 C 1.1475(13) 0.5417(15) 0.228(2) 0.273(17) Uiso 0.61(3) 1 d D U P A 1
H27A H 1.155862 0.485293 0.237819 0.409 Uiso 0.61(3) 1 calc R U P A 1
H27B H 1.178433 0.562303 0.182410 0.409 Uiso 0.61(3) 1 calc R U P A 1
H27C H 1.171247 0.563303 0.263073 0.409 Uiso 0.61(3) 1 calc R U P A 1
O20' O 1.0404(15) 0.5724(12) 0.2658(18) 0.165(10) Uiso 0.39(3) 1 d D U P A 2
C27' C 1.118(3) 0.562(3) 0.299(3) 0.31(3) Uiso 0.39(3) 1 d D U P A 2
H27D H 1.118202 0.511235 0.329125 0.471 Uiso 0.39(3) 1 calc R U P A 2
H27E H 1.169886 0.565066 0.263623 0.471 Uiso 0.39(3) 1 calc R U P A 2
H27F H 1.118426 0.602470 0.325903 0.471 Uiso 0.39(3) 1 calc R U P A 2
C31 C 0.7675(6) 0.9224(5) -0.0619(4) 0.097(3) Uani 1 1 d D U . . .
C32 C 0.7104(6) 0.8688(6) -0.0220(5) 0.121(3) Uani 1 1 d D U . . .
H32 H 0.732159 0.826752 0.009398 0.145 Uiso 1 1 calc R U . . .
C33 C 0.6181(6) 0.8769(6) -0.0281(5) 0.131(4) Uani 1 1 d D U . . .
H33 H 0.577854 0.839887 -0.002922 0.157 Uiso 1 1 calc R U . . .
C34 C 0.5909(6) 0.9414(7) -0.0727(6) 0.134(4) Uani 1 1 d D U . . .
C35 C 0.6446(7) 0.9993(7) -0.1116(6) 0.146(4) Uani 1 1 d D U . . .
H35 H 0.621865 1.044266 -0.139179 0.175 Uiso 1 1 calc R U . . .
C36 C 0.7346(6) 0.9859(6) -0.1068(5) 0.119(3) Uani 1 1 d D U . . .
H36 H 0.774850 1.021050 -0.135005 0.143 Uiso 1 1 calc R U . . .
O30 O 0.5000(5) 0.9595(6) -0.0827(5) 0.193(4) Uani 1 1 d D U . . .
C37 C 0.4387(7) 0.9043(8) -0.0452(7) 0.204(7) Uani 1 1 d D U . . .
H37A H 0.379239 0.921593 -0.055319 0.305 Uiso 1 1 calc R U . . .
H37B H 0.454069 0.854135 -0.058883 0.305 Uiso 1 1 calc R U . . .
H37C H 0.440622 0.899247 0.004362 0.305 Uiso 1 1 calc R U . . .
C41 C 0.9115(11) 0.7960(8) -0.0725(8) 0.082(5) Uiso 0.601(13) 1 d D U P B 1
C42 C 0.8669(11) 0.7802(9) -0.1248(8) 0.117(6) Uiso 0.601(13) 1 d D U P B 1
H42 H 0.831281 0.819163 -0.148933 0.140 Uiso 0.601(13) 1 calc R U P B 1
C43 C 0.8765(12) 0.7039(9) -0.1410(9) 0.141(7) Uiso 0.601(13) 1 d D U P B 1
H43 H 0.847878 0.690779 -0.175915 0.169 Uiso 0.601(13) 1 calc R U P B 1
C44 C 0.9295(16) 0.6506(11) -0.1031(11) 0.171(9) Uiso 0.601(13) 1 d D U P B 1
C45 C 0.9703(15) 0.6617(10) -0.0487(11) 0.163(8) Uiso 0.601(13) 1 d D U P B 1
H45 H 0.999208 0.620555 -0.021036 0.195 Uiso 0.601(13) 1 calc R U P B 1
C46 C 0.9660(15) 0.7412(10) -0.0367(12) 0.132(7) Uiso 0.601(13) 1 d D U P B 1
H46 H 0.999640 0.755037 -0.005097 0.159 Uiso 0.601(13) 1 calc R U P B 1
O40 O 0.9376(13) 0.5735(11) -0.1222(12) 0.244(9) Uiso 0.601(13) 1 d D U P B 1
C47 C 1.0199(17) 0.5346(17) -0.1328(18) 0.274(15) Uiso 0.601(13) 1 d D U P B 1
H47A H 1.012034 0.484618 -0.145024 0.410 Uiso 0.601(13) 1 calc R U P B 1
H47B H 1.057779 0.565743 -0.170365 0.410 Uiso 0.601(13) 1 calc R U P B 1
H47C H 1.047239 0.526211 -0.090469 0.410 Uiso 0.601(13) 1 calc R U P B 1
C41' C 0.9429(16) 0.7911(10) -0.0661(10) 0.069(6) Uiso 0.399(13) 1 d D U P B 2
C42' C 0.986(2) 0.7430(13) -0.0161(13) 0.115(9) Uiso 0.399(13) 1 d D U P B 2
H42' H 0.995021 0.761617 0.023725 0.138 Uiso 0.399(13) 1 calc R U P B 2
C43' C 1.0157(17) 0.6666(12) -0.0234(12) 0.123(9) Uiso 0.399(13) 1 d D U P B 2
H43' H 1.044672 0.633753 0.010882 0.148 Uiso 0.399(13) 1 calc R U P B 2
C44' C 1.001(2) 0.6420(13) -0.0818(14) 0.177(12) Uiso 0.399(13) 1 d D U P B 2
C45' C 0.944(2) 0.6815(14) -0.1259(15) 0.162(11) Uiso 0.399(13) 1 d D U P B 2
H45' H 0.922353 0.657569 -0.158390 0.195 Uiso 0.399(13) 1 calc R U P B 2
C46' C 0.9195(16) 0.7598(12) -0.1202(10) 0.098(7) Uiso 0.399(13) 1 d D U P B 2
H46' H 0.887064 0.790963 -0.153151 0.118 Uiso 0.399(13) 1 calc R U P B 2
O40' O 1.0177(18) 0.5582(13) -0.0814(16) 0.237(13) Uiso 0.399(13) 1 d D U P B 2
C47' C 0.938(3) 0.520(2) -0.077(3) 0.32(3) Uiso 0.399(13) 1 d D U P B 2
H47D H 0.950998 0.465080 -0.076812 0.481 Uiso 0.399(13) 1 calc R U P B 2
H47E H 0.899851 0.526617 -0.034239 0.481 Uiso 0.399(13) 1 calc R U P B 2
H47F H 0.907702 0.542859 -0.116618 0.481 Uiso 0.399(13) 1 calc R U P B 2
P1 P 1.02341(16) 1.00872(16) 0.23574(11) 0.0871(7) Uani 1 1 d D U . . .
C121 C 0.9469(11) 1.0794(10) 0.2633(8) 0.163(6) Uiso 0.688(10) 1 d D U P C 1
H12A H 0.980949 1.125461 0.261205 0.196 Uiso 0.688(10) 1 calc R U P C 1
H12B H 0.907652 1.093597 0.227303 0.196 Uiso 0.688(10) 1 calc R U P C 1
C122 C 0.8901(12) 1.0698(12) 0.3285(9) 0.198(6) Uiso 0.688(10) 1 d D U P C 1
H122 H 0.838577 1.041501 0.333723 0.237 Uiso 0.688(10) 1 calc R U P C 1
C123 C 0.9077(16) 1.1003(14) 0.3835(10) 0.266(11) Uiso 0.688(10) 1 d D U P C 1
H12C H 0.958855 1.128847 0.379249 0.319 Uiso 0.688(10) 1 calc R U P C 1
H12D H 0.868607 1.092764 0.425502 0.319 Uiso 0.688(10) 1 calc R U P C 1
C12A C 0.9126(14) 1.0348(17) 0.2723(19) 0.166(7) Uiso 0.312(10) 1 d D U P C 2
H12E H 0.871644 1.001038 0.259423 0.199 Uiso 0.312(10) 1 calc R U P C 2
H12F H 0.909308 1.022619 0.323211 0.199 Uiso 0.312(10) 1 calc R U P C 2
C12B C 0.880(2) 1.1163(19) 0.2527(19) 0.185(7) Uiso 0.312(10) 1 d D U P C 2
H12G H 0.839940 1.129896 0.219574 0.222 Uiso 0.312(10) 1 calc R U P C 2
C12C C 0.908(3) 1.1712(19) 0.284(2) 0.224(11) Uiso 0.312(10) 1 d D U P C 2
H12H H 0.947149 1.156842 0.316602 0.268 Uiso 0.312(10) 1 calc R U P C 2
H12I H 0.887415 1.223505 0.271887 0.268 Uiso 0.312(10) 1 calc R U P C 2
C111 C 1.0890(5) 0.9745(5) 0.3053(4) 0.085(2) Uani 1 1 d D U . . .
C112 C 1.0594(6) 0.9157(5) 0.3607(4) 0.100(3) Uani 1 1 d D U . . .
H112 H 1.004703 0.893709 0.361207 0.120 Uiso 1 1 calc R U . . .
C113 C 1.1084(8) 0.8887(7) 0.4151(5) 0.141(4) Uani 1 1 d D U . . .
H113 H 1.088398 0.847795 0.451257 0.169 Uiso 1 1 calc R U . . .
C114 C 1.1863(9) 0.9227(8) 0.4150(6) 0.149(5) Uani 1 1 d D U . . .
H114 H 1.218142 0.906275 0.452977 0.179 Uiso 1 1 calc R U . . .
C115 C 1.2197(8) 0.9798(8) 0.3616(6) 0.163(5) Uani 1 1 d D U . . .
H115 H 1.274838 1.000893 0.361224 0.196 Uiso 1 1 calc R U . . .
C116 C 1.1684(7) 1.0054(6) 0.3076(5) 0.123(3) Uani 1 1 d D U . . .
H116 H 1.189403 1.045756 0.271215 0.148 Uiso 1 1 calc R U . . .
Te3 Te 0.41195(3) 0.63407(3) 0.45809(3) 0.0829(2) Uani 1 1 d . U . . .
Te4 Te 0.63703(3) 0.57776(3) 0.41798(3) 0.0831(2) Uani 1 1 d . U . . .
O4 O 0.5363(3) 0.6561(3) 0.4118(3) 0.0821(15) Uani 1 1 d . U . . .
O5 O 0.2602(3) 0.6309(4) 0.5035(3) 0.108(2) Uani 1 1 d . U . . .
O6 O 0.2280(3) 0.5004(4) 0.5890(3) 0.108(2) Uani 1 1 d . U . . .
C51 C 0.3646(5) 0.6850(5) 0.3614(4) 0.082(2) Uani 1 1 d D U . . .
C52 C 0.4094(5) 0.6669(5) 0.3004(4) 0.100(3) Uani 1 1 d D U . . .
H52 H 0.457608 0.630103 0.301682 0.120 Uiso 1 1 calc R U . . .
C53 C 0.3829(6) 0.7036(5) 0.2359(4) 0.105(3) Uani 1 1 d D U . . .
H53 H 0.411186 0.690090 0.194007 0.126 Uiso 1 1 calc R U . . .
C54 C 0.3140(6) 0.7602(6) 0.2358(4) 0.104(3) Uani 1 1 d D U . . .
C55 C 0.2698(6) 0.7792(5) 0.2962(4) 0.100(3) Uani 1 1 d D U . . .
H55 H 0.223105 0.817441 0.294735 0.120 Uiso 1 1 calc R U . . .
C56 C 0.2947(5) 0.7415(5) 0.3598(4) 0.095(3) Uani 1 1 d D U . . .
H56 H 0.264529 0.754023 0.401579 0.114 Uiso 1 1 calc R U . . .
O50 O 0.2826(4) 0.8008(4) 0.1735(4) 0.131(3) Uani 1 1 d D U . . .
C57 C 0.3202(8) 0.7784(7) 0.1099(5) 0.170(6) Uani 1 1 d D U . . .
H57A H 0.293189 0.810414 0.071840 0.255 Uiso 1 1 calc R U . . .
H57B H 0.383714 0.785620 0.102373 0.255 Uiso 1 1 calc R U . . .
H57C H 0.309428 0.723975 0.111921 0.255 Uiso 1 1 calc R U . . .
C61 C 0.4023(6) 0.7425(5) 0.4930(4) 0.090(2) Uani 1 1 d D U . . .
C62 C 0.3492(7) 0.7536(7) 0.5544(5) 0.129(4) Uani 1 1 d D U . . .
H62 H 0.320179 0.711555 0.584145 0.155 Uiso 1 1 calc R U . . .
C63 C 0.3397(8) 0.8291(8) 0.5714(6) 0.150(4) Uani 1 1 d D U . . .
H63 H 0.301354 0.838268 0.611197 0.180 Uiso 1 1 calc R U . . .
C64 C 0.3868(9) 0.8888(7) 0.5293(7) 0.142(4) Uani 1 1 d D U . . .
C65 C 0.4404(7) 0.8760(7) 0.4715(6) 0.137(4) Uani 1 1 d D U . . .
H65 H 0.473109 0.917217 0.443815 0.165 Uiso 1 1 calc R U . . .
C66 C 0.4484(6) 0.8039(6) 0.4520(5) 0.106(3) Uani 1 1 d D U . . .
H66 H 0.485188 0.796714 0.410910 0.128 Uiso 1 1 calc R U . . .
O60 O 0.3799(7) 0.9684(6) 0.5409(6) 0.213(4) Uani 1 1 d D U . . .
C67 C 0.3394(14) 0.9865(12) 0.6027(9) 0.299(11) Uani 1 1 d D U . . .
H67A H 0.341079 1.042227 0.600860 0.449 Uiso 1 1 calc R U . . .
H67B H 0.278076 0.971467 0.610809 0.449 Uiso 1 1 calc R U . . .
H67C H 0.370336 0.958577 0.640324 0.449 Uiso 1 1 calc R U . . .
C71 C 0.6678(5) 0.6013(5) 0.3082(4) 0.088(3) Uani 1 1 d D U . . .
C72 C 0.6986(6) 0.5430(6) 0.2687(5) 0.111(3) Uani 1 1 d D U . . .
H72 H 0.707550 0.491069 0.291188 0.133 Uiso 1 1 calc R U . . .
C73 C 0.7160(7) 0.5631(7) 0.1951(5) 0.137(4) Uani 1 1 d D U . . .
H73 H 0.739193 0.525110 0.168772 0.165 Uiso 1 1 calc R U . . .
C74 C 0.6990(8) 0.6369(7) 0.1632(5) 0.140(5) Uani 1 1 d D U . . .
C75 C 0.6690(7) 0.6933(7) 0.1993(5) 0.125(4) Uani 1 1 d D U . . .
H75 H 0.659560 0.744670 0.175537 0.150 Uiso 1 1 calc R U . . .
C76 C 0.6518(6) 0.6760(5) 0.2718(5) 0.109(3) Uani 1 1 d D U . . .
H76 H 0.628960 0.715597 0.296475 0.130 Uiso 1 1 calc R U . . .
O70 O 0.7126(7) 0.6639(6) 0.0886(4) 0.190(4) Uani 1 1 d D U . . .
C77 C 0.7488(12) 0.6095(10) 0.0499(8) 0.283(10) Uani 1 1 d D U . . .
H77A H 0.755374 0.633000 0.000768 0.425 Uiso 1 1 calc R U . . .
H77B H 0.806660 0.590966 0.062991 0.425 Uiso 1 1 calc R U . . .
H77C H 0.710099 0.565918 0.058379 0.425 Uiso 1 1 calc R U . . .
C81 C 0.7165(5) 0.6678(5) 0.4309(5) 0.086(3) Uani 1 1 d D U . . .
C82 C 0.6822(6) 0.7166(6) 0.4760(5) 0.104(3) Uani 1 1 d D U . . .
H82 H 0.623737 0.710839 0.499001 0.125 Uiso 1 1 calc R U . . .
C83 C 0.7329(6) 0.7741(5) 0.4881(5) 0.106(3) Uani 1 1 d D U . . .
H83 H 0.709181 0.807042 0.519259 0.127 Uiso 1 1 calc R U . . .
C84 C 0.8172(7) 0.7825(6) 0.4543(5) 0.106(3) Uani 1 1 d D U . . .
C85 C 0.8550(6) 0.7350(6) 0.4092(5) 0.105(3) Uani 1 1 d D U . . .
H85 H 0.913747 0.740921 0.387009 0.126 Uiso 1 1 calc R U . . .
C86 C 0.8022(5) 0.6764(5) 0.3973(4) 0.095(3) Uani 1 1 d D U . . .
H86 H 0.825837 0.643330 0.366283 0.114 Uiso 1 1 calc R U . . .
O80 O 0.8738(5) 0.8404(5) 0.4631(4) 0.141(3) Uani 1 1 d D U . . .
C87 C 0.8444(8) 0.8878(7) 0.5151(7) 0.173(6) Uani 1 1 d D U . . .
H87A H 0.889716 0.924168 0.514888 0.260 Uiso 1 1 calc R U . . .
H87B H 0.789645 0.916539 0.504747 0.260 Uiso 1 1 calc R U . . .
H87C H 0.834254 0.854458 0.560710 0.260 Uiso 1 1 calc R U . . .
P2 P 0.19424(15) 0.57091(16) 0.53968(13) 0.0969(8) Uani 1 1 d D U . . .
C221 C 0.1408(9) 0.5347(8) 0.4773(7) 0.181(5) Uiso 1 1 d D U . . .
H22A H 0.095892 0.498413 0.502930 0.218 Uiso 0.574(10) 1 calc R U P D 1
H22B H 0.109579 0.578743 0.450583 0.218 Uiso 0.574(10) 1 calc R U P D 1
H22C H 0.178539 0.492131 0.461299 0.218 Uiso 0.426(10) 1 calc R U P D 2
H22D H 0.084453 0.512728 0.500984 0.218 Uiso 0.426(10) 1 calc R U P D 2
C222 C 0.2000(13) 0.4946(12) 0.4279(10) 0.198(7) Uiso 0.574(10) 1 d D U P D 1
H222 H 0.246468 0.521703 0.398320 0.237 Uiso 0.574(10) 1 calc R U P D 1
C223 C 0.1887(18) 0.4196(12) 0.4243(14) 0.272(13) Uiso 0.574(10) 1 d D U P D 1
H22J H 0.142455 0.392070 0.453638 0.327 Uiso 0.574(10) 1 calc R U P D 1
H22K H 0.227115 0.394982 0.392449 0.327 Uiso 0.574(10) 1 calc R U P D 1
C22B C 0.1224(18) 0.5938(16) 0.4154(12) 0.208(7) Uiso 0.426(10) 1 d D U P D 2
H22G H 0.165667 0.630130 0.394735 0.250 Uiso 0.426(10) 1 calc R U P D 2
C22C C 0.047(2) 0.597(2) 0.3879(17) 0.250(15) Uiso 0.426(10) 1 d D U P D 2
H22H H 0.002654 0.561666 0.407751 0.300 Uiso 0.426(10) 1 calc R U P D 2
H22I H 0.037727 0.635733 0.348678 0.300 Uiso 0.426(10) 1 calc R U P D 2
C211 C 0.1010(7) 0.6138(7) 0.5835(6) 0.063(3) Uiso 0.568(10) 1 d D U P E 1
C212 C 0.0535(11) 0.6762(9) 0.5521(9) 0.170(8) Uiso 0.568(10) 1 d D U P E 1
H212 H 0.073032 0.696845 0.505073 0.204 Uiso 0.568(10) 1 calc R U P E 1
C213 C -0.0218(12) 0.7120(11) 0.5842(11) 0.190(9) Uiso 0.568(10) 1 d D U P E 1
H213 H -0.051657 0.754592 0.558979 0.228 Uiso 0.568(10) 1 calc R U P E 1
C214 C -0.0506(11) 0.6855(11) 0.6502(10) 0.154(8) Uiso 0.568(10) 1 d D U P E 1
H214 H -0.100205 0.710176 0.672712 0.185 Uiso 0.568(10) 1 calc R U P E 1
C215 C -0.0087(12) 0.6227(11) 0.6858(9) 0.182(9) Uiso 0.568(10) 1 d D U P E 1
H215 H -0.029984 0.603099 0.732683 0.218 Uiso 0.568(10) 1 calc R U P E 1
C216 C 0.0666(11) 0.5870(9) 0.6522(8) 0.136(7) Uiso 0.568(10) 1 d D U P E 1
H216 H 0.094647 0.543218 0.677495 0.163 Uiso 0.568(10) 1 calc R U P E 1
C21A C 0.1348(13) 0.6409(13) 0.6077(13) 0.138(9) Uiso 0.432(10) 1 d D U P E 2
C21B C 0.0921(13) 0.7037(12) 0.5720(11) 0.138(8) Uiso 0.432(10) 1 d D U P E 2
H21B H 0.109372 0.718908 0.523771 0.166 Uiso 0.432(10) 1 calc R U P E 2
C21C C 0.0237(13) 0.7458(11) 0.6051(12) 0.146(9) Uiso 0.432(10) 1 d D U P E 2
H21C H -0.004371 0.789226 0.579449 0.175 Uiso 0.432(10) 1 calc R U P E 2
C21D C -0.0023(13) 0.7241(13) 0.6744(12) 0.141(9) Uiso 0.432(10) 1 d D U P E 2
H21D H -0.049592 0.751346 0.696984 0.170 Uiso 0.432(10) 1 calc R U P E 2
C21E C 0.0395(16) 0.6639(15) 0.7099(11) 0.180(11) Uiso 0.432(10) 1 d D U P E 2
H21E H 0.022455 0.649991 0.758254 0.216 Uiso 0.432(10) 1 calc R U P E 2
C21F C 0.1083(16) 0.6206(14) 0.6777(14) 0.223(12) Uiso 0.432(10) 1 d D U P E 2
H21F H 0.136140 0.577579 0.704112 0.268 Uiso 0.432(10) 1 calc R U P E 2


_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
I1 Te1 3.6559(7) . ?
I1 Te2 3.6770(9) . ?
I1 Te2 3.6856(8) 2_775 ?
I1 Te1 3.7738(8) 2_775 ?
I2 Te4 3.6486(9) . ?
I2 Te3 3.7472(10) . ?
Te1 O1 1.974(5) . ?
Te1 C21 2.098(7) . ?
Te1 C11 2.113(6) . ?
Te1 O2 2.342(5) . ?
Te2 O1 1.957(4) . ?
Te2 C41 2.099(13) . ?
Te2 C31 2.103(8) . ?
Te2 C41' 2.173(17) . ?
Te2 O3 2.349(5) 2_775 ?
O2 P1 1.481(6) . ?
O3 P1 1.493(5) . ?
C11 C12 1.374(7) . ?
C11 C16 1.391(7) . ?
C12 C13 1.396(8) . ?
C13 C14 1.353(8) . ?
C14 C15 1.365(8) . ?
C14 O10 1.387(7) . ?
C15 C16 1.383(8) . ?
O10 C17 1.414(8) . ?
C21 C22 1.353(8) . ?
C21 C26 1.370(8) . ?
C22 C23 1.378(9) . ?
C23 C24 1.352(10) . ?
C24 C25 1.351(9) . ?
C24 O20 1.441(11) . ?
C24 O20' 1.450(12) . ?
C25 C26 1.383(9) . ?
O20 C27 1.438(13) . ?
O20' C27' 1.397(15) . ?
C31 C32 1.357(9) . ?
C31 C36 1.379(8) . ?
C32 C33 1.408(9) . ?
C33 C34 1.354(9) . ?
C34 C35 1.368(9) . ?
C34 O30 1.417(9) . ?
C35 C36 1.372(9) . ?
O30 C37 1.398(9) . ?
C41 C46 1.364(12) . ?
C41 C42 1.383(11) . ?
C42 C43 1.408(12) . ?
C43 C44 1.357(12) . ?
C44 C45 1.354(12) . ?
C44 O40 1.446(13) . ?
C45 C46 1.434(12) . ?
O40 C47 1.375(14) . ?
C41' C42' 1.362(13) . ?
C41' C46' 1.376(13) . ?
C42' C43' 1.394(13) . ?
C43' C44' 1.345(13) . ?
C44' C45' 1.363(13) . ?
C44' O40' 1.453(14) . ?
C45' C46' 1.400(13) . ?
O40' C47' 1.395(15) . ?
P1 C121 1.728(13) . ?
P1 C12A 1.780(18) . ?
P1 C111 1.782(8) . ?
C121 C122 1.413(12) . ?
C122 C123 1.353(12) . ?
C12A C12B 1.459(13) . ?
C12B C12C 1.341(14) . ?
C111 C116 1.355(9) . ?
C111 C112 1.378(8) . ?
C112 C113 1.372(9) . ?
C113 C114 1.349(10) . ?
C114 C115 1.354(10) . ?
C115 C116 1.385(9) . ?
Te3 O4 1.985(4) . ?
Te3 C61 2.106(9) . ?
Te3 C51 2.125(7) . ?
Te3 O5 2.328(5) . ?
Te4 O4 1.962(5) . ?
Te4 C71 2.093(8) . ?
Te4 C81 2.106(8) . ?
Te4 O6 2.361(5) 2_666 ?
O5 P2 1.490(5) . ?
O6 P2 1.508(6) . ?
C51 C52 1.361(9) . ?
C51 C56 1.385(8) . ?
C52 C53 1.398(8) . ?
C53 C54 1.375(9) . ?
C54 C55 1.353(9) . ?
C54 O50 1.411(8) . ?
C55 C56 1.378(8) . ?
O50 C57 1.400(10) . ?
C61 C66 1.366(9) . ?
C61 C62 1.378(9) . ?
C62 C63 1.402(10) . ?
C63 C64 1.360(10) . ?
C64 C65 1.334(10) . ?
C64 O60 1.433(10) . ?
C65 C66 1.366(10) . ?
O60 C67 1.353(12) . ?
C71 C76 1.371(9) . ?
C71 C72 1.400(9) . ?
C72 C73 1.401(9) . ?
C73 C74 1.332(10) . ?
C74 C75 1.329(10) . ?
C74 O70 1.430(10) . ?
C75 C76 1.381(9) . ?
O70 C77 1.356(12) . ?
C81 C82 1.360(9) . ?
C81 C86 1.364(8) . ?
C82 C83 1.373(9) . ?
C83 C84 1.346(9) . ?
C84 C85 1.358(9) . ?
C84 O80 1.411(9) . ?
C85 C86 1.406(9) . ?
O80 C87 1.429(10) . ?
P2 C211 1.731(11) . ?
P2 C221 1.785(11) . ?
P2 C21A 2.04(2) . ?
C221 C222 1.459(12) . ?
C221 C22B 1.471(13) . ?
C222 C223 1.338(13) . ?
C22B C22C 1.322(13) . ?
C211 C212 1.348(12) . ?
C211 C216 1.370(11) . ?
C212 C213 1.380(13) . ?
C213 C214 1.302(12) . ?
C214 C215 1.341(12) . ?
C215 C216 1.392(12) . ?
C21A C21B 1.349(13) . ?
C21A C21F 1.351(13) . ?
C21B C21C 1.375(13) . ?
C21C C21D 1.340(13) . ?
C21D C21E 1.310(13) . ?
C21E C21F 1.383(13) . ?

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
Te1 I1 Te2 56.511(15) . . ?
Te1 I1 Te2 65.428(14) . 2_775 ?
Te2 I1 Te2 90.397(18) . 2_775 ?
Te1 I1 Te1 91.434(16) . 2_775 ?
Te2 I1 Te1 64.339(15) . 2_775 ?
Te2 I1 Te1 55.455(14) 2_775 2_775 ?
Te4 I2 Te3 56.098(16) . . ?
O1 Te1 C21 90.0(3) . . ?
O1 Te1 C11 88.7(2) . . ?
C21 Te1 C11 94.2(3) . . ?
O1 Te1 O2 170.11(18) . . ?
C21 Te1 O2 82.6(3) . . ?
C11 Te1 O2 85.3(2) . . ?
O1 Te1 I1 80.30(13) . . ?
C21 Te1 I1 169.7(2) . . ?
C11 Te1 I1 88.99(19) . . ?
O2 Te1 I1 107.41(14) . . ?
O1 Te1 I1 79.84(13) . 2_775 ?
C21 Te1 I1 86.4(2) . 2_775 ?
C11 Te1 I1 168.6(2) . 2_775 ?
O2 Te1 I1 106.11(13) . 2_775 ?
I1 Te1 I1 88.566(16) . 2_775 ?
O1 Te2 C41 89.4(4) . . ?
O1 Te2 C31 91.5(3) . . ?
C41 Te2 C31 90.5(5) . . ?
O1 Te2 C41' 86.8(5) . . ?
C31 Te2 C41' 103.7(7) . . ?
O1 Te2 O3 169.5(2) . 2_775 ?
C41 Te2 O3 82.1(4) . 2_775 ?
C31 Te2 O3 82.4(3) . 2_775 ?
O1 Te2 I1 79.93(15) . . ?
C41 Te2 I1 167.8(4) . . ?
C31 Te2 I1 84.0(3) . . ?
C41' Te2 I1 164.9(5) . . ?
O3 Te2 I1 107.86(16) 2_775 . ?
O1 Te2 I1 82.43(13) . 2_775 ?
C41 Te2 I1 94.9(5) . 2_775 ?
C31 Te2 I1 171.9(3) . 2_775 ?
O3 Te2 I1 104.33(15) 2_775 2_775 ?
I1 Te2 I1 89.603(18) . 2_775 ?
Te2 O1 Te1 124.1(2) . . ?
P1 O2 Te1 135.2(3) . . ?
P1 O3 Te2 138.0(3) . 2_775 ?
C12 C11 C16 119.4(6) . . ?
C12 C11 Te1 119.2(5) . . ?
C16 C11 Te1 121.3(5) . . ?
C11 C12 C13 120.6(6) . . ?
C14 C13 C12 118.0(6) . . ?
C13 C14 C15 123.4(6) . . ?
C13 C14 O10 123.2(6) . . ?
C15 C14 O10 113.3(6) . . ?
C14 C15 C16 118.3(6) . . ?
C15 C16 C11 120.2(6) . . ?
C14 O10 C17 117.6(6) . . ?
C22 C21 C26 120.5(7) . . ?
C22 C21 Te1 119.0(6) . . ?
C26 C21 Te1 120.4(5) . . ?
C21 C22 C23 119.3(8) . . ?
C24 C23 C22 119.3(9) . . ?
C25 C24 C23 122.7(9) . . ?
C25 C24 O20 113.6(10) . . ?
C23 C24 O20 122.6(10) . . ?
C25 C24 O20' 113.6(11) . . ?
C23 C24 O20' 120.2(12) . . ?
C24 C25 C26 117.6(8) . . ?
C21 C26 C25 120.4(8) . . ?
C27 O20 C24 118.6(14) . . ?
C27' O20' C24 119(2) . . ?
C32 C31 C36 119.9(8) . . ?
C32 C31 Te2 120.5(6) . . ?
C36 C31 Te2 119.6(6) . . ?
C31 C32 C33 120.0(8) . . ?
C34 C33 C32 116.5(8) . . ?
C33 C34 C35 126.1(8) . . ?
C33 C34 O30 123.2(9) . . ?
C35 C34 O30 110.6(9) . . ?
C34 C35 C36 114.8(9) . . ?
C35 C36 C31 122.5(8) . . ?
C37 O30 C34 115.7(8) . . ?
C46 C41 C42 122.7(13) . . ?
C46 C41 Te2 118.0(11) . . ?
C42 C41 Te2 119.1(10) . . ?
C41 C42 C43 118.8(12) . . ?
C44 C43 C42 116.7(13) . . ?
C45 C44 C43 126.8(14) . . ?
C45 C44 O40 118.7(14) . . ?
C43 C44 O40 114.4(15) . . ?
C44 C45 C46 115.6(14) . . ?
C41 C46 C45 118.8(14) . . ?
C47 O40 C44 121.3(19) . . ?
C42' C41' C46' 118.7(15) . . ?
C42' C41' Te2 118.6(13) . . ?
C46' C41' Te2 122.5(13) . . ?
C41' C42' C43' 121.2(16) . . ?
C44' C43' C42' 117.6(15) . . ?
C43' C44' C45' 122.7(17) . . ?
C43' C44' O40' 115.8(18) . . ?
C45' C44' O40' 117.0(17) . . ?
C44' C45' C46' 117.0(16) . . ?
C41' C46' C45' 120.6(15) . . ?
C47' O40' C44' 111(2) . . ?
O2 P1 O3 116.9(4) . . ?
O2 P1 C121 114.4(7) . . ?
O3 P1 C121 101.6(6) . . ?
O2 P1 C12A 85.4(11) . . ?
O3 P1 C12A 126.6(11) . . ?
O2 P1 C111 108.5(4) . . ?
O3 P1 C111 108.0(4) . . ?
C121 P1 C111 106.7(7) . . ?
C12A P1 C111 109.1(13) . . ?
C122 C121 P1 125.3(14) . . ?
C123 C122 C121 122.6(16) . . ?
C12B C12A P1 118(2) . . ?
C12C C12B C12A 118.4(18) . . ?
C116 C111 C112 116.8(7) . . ?
C116 C111 P1 122.5(7) . . ?
C112 C111 P1 120.7(6) . . ?
C113 C112 C111 121.8(8) . . ?
C114 C113 C112 118.7(9) . . ?
C113 C114 C115 122.3(10) . . ?
C114 C115 C116 117.3(9) . . ?
C111 C116 C115 123.1(9) . . ?
O4 Te3 C61 90.0(3) . . ?
O4 Te3 C51 88.9(2) . . ?
C61 Te3 C51 93.1(3) . . ?
O4 Te3 O5 170.0(2) . . ?
C61 Te3 O5 83.0(3) . . ?
C51 Te3 O5 84.4(2) . . ?
O4 Te3 I2 82.04(13) . 2_666 ?
C61 Te3 I2 86.8(2) . 2_666 ?
C51 Te3 I2 170.9(2) . 2_666 ?
O5 Te3 I2 104.57(14) . 2_666 ?
O4 Te3 I2 80.59(16) . . ?
C61 Te3 I2 170.0(2) . . ?
C51 Te3 I2 90.0(2) . . ?
O5 Te3 I2 106.76(16) . . ?
I2 Te3 I2 88.60(2) 2_666 . ?
O4 Te4 C71 89.9(3) . . ?
O4 Te4 C81 87.8(3) . . ?
C71 Te4 C81 93.4(3) . . ?
O4 Te4 O6 170.29(19) . 2_666 ?
C71 Te4 O6 83.1(3) . 2_666 ?
C81 Te4 O6 86.0(3) . 2_666 ?
O4 Te4 I2 83.54(15) . . ?
C71 Te4 I2 86.1(2) . . ?
C81 Te4 I2 171.3(2) . . ?
O6 Te4 I2 102.59(15) 2_666 . ?
O4 Te4 I2 77.68(14) . 2_666 ?
C71 Te4 I2 166.6(2) . 2_666 ?
C81 Te4 I2 91.2(2) . 2_666 ?
O6 Te4 I2 109.83(14) 2_666 2_666 ?
I2 Te4 I2 87.492(19) . 2_666 ?
Te4 O4 Te3 123.6(2) . . ?
P2 O5 Te3 137.9(4) . . ?
P2 O6 Te4 132.0(3) . 2_666 ?
C52 C51 C56 120.3(7) . . ?
C52 C51 Te3 119.0(6) . . ?
C56 C51 Te3 120.4(6) . . ?
C51 C52 C53 119.8(8) . . ?
C54 C53 C52 118.5(8) . . ?
C55 C54 C53 121.9(7) . . ?
C55 C54 O50 115.3(8) . . ?
C53 C54 O50 122.7(8) . . ?
C54 C55 C56 119.4(8) . . ?
C55 C56 C51 119.9(8) . . ?
C57 O50 C54 117.8(7) . . ?
C66 C61 C62 119.5(9) . . ?
C66 C61 Te3 118.3(7) . . ?
C62 C61 Te3 122.1(8) . . ?
C61 C62 C63 119.2(9) . . ?
C64 C63 C62 119.5(10) . . ?
C65 C64 C63 120.2(11) . . ?
C65 C64 O60 115.8(12) . . ?
C63 C64 O60 123.9(11) . . ?
C64 C65 C66 121.6(10) . . ?
C61 C66 C65 119.8(9) . . ?
C67 O60 C64 121.2(13) . . ?
C76 C71 C72 117.4(8) . . ?
C76 C71 Te4 119.3(7) . . ?
C72 C71 Te4 123.1(6) . . ?
C71 C72 C73 119.8(8) . . ?
C74 C73 C72 119.6(9) . . ?
C75 C74 C73 121.8(10) . . ?
C75 C74 O70 113.6(10) . . ?
C73 C74 O70 124.6(11) . . ?
C74 C75 C76 120.2(10) . . ?
C71 C76 C75 121.0(9) . . ?
C77 O70 C74 115.6(12) . . ?
C82 C81 C86 119.5(8) . . ?
C82 C81 Te4 118.8(6) . . ?
C86 C81 Te4 121.7(7) . . ?
C81 C82 C83 120.7(9) . . ?
C84 C83 C82 119.4(9) . . ?
C83 C84 C85 122.3(8) . . ?
C83 C84 O80 123.2(9) . . ?
C85 C84 O80 114.5(9) . . ?
C84 C85 C86 117.6(8) . . ?
C81 C86 C85 120.5(8) . . ?
C84 O80 C87 119.1(8) . . ?
O5 P2 O6 117.6(3) . . ?
O5 P2 C211 111.3(5) . . ?
O6 P2 C211 108.9(5) . . ?
O5 P2 C221 110.9(5) . . ?
O6 P2 C221 107.4(5) . . ?
C211 P2 C221 99.0(6) . . ?
O5 P2 C21A 93.0(7) . . ?
O6 P2 C21A 102.1(7) . . ?
C221 P2 C21A 125.9(8) . . ?
C222 C221 P2 115.7(12) . . ?
C22B C221 P2 115.0(13) . . ?
C223 C222 C221 121.2(17) . . ?
C22C C22B C221 122.6(18) . . ?
C212 C211 C216 113.2(12) . . ?
C212 C211 P2 122.8(11) . . ?
C216 C211 P2 124.0(10) . . ?
C211 C212 C213 125.1(15) . . ?
C214 C213 C212 119.3(15) . . ?
C213 C214 C215 120.1(15) . . ?
C214 C215 C216 119.7(15) . . ?
C211 C216 C215 122.5(13) . . ?
C21B C21A C21F 117.7(16) . . ?
C21B C21A P2 109.5(16) . . ?
C21F C21A P2 128.4(16) . . ?
C21A C21B C21C 121.6(16) . . ?
C21D C21C C21B 119.8(16) . . ?
C21E C21D C21C 119.2(16) . . ?
C21D C21E C21F 122.0(17) . . ?
C21A C21F C21E 119.7(17) . . ?

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
C16 C11 C12 C13 -0.7(13) . . . . ?
Te1 C11 C12 C13 176.1(6) . . . . ?
C11 C12 C13 C14 1.1(14) . . . . ?
C12 C13 C14 C15 -2.6(15) . . . . ?
C12 C13 C14 O10 179.6(8) . . . . ?
C13 C14 C15 C16 3.6(14) . . . . ?
O10 C14 C15 C16 -178.4(8) . . . . ?
C14 C15 C16 C11 -3.1(13) . . . . ?
C12 C11 C16 C15 1.7(13) . . . . ?
Te1 C11 C16 C15 -175.1(6) . . . . ?
C13 C14 O10 C17 5.6(14) . . . . ?
C15 C14 O10 C17 -172.4(9) . . . . ?
C26 C21 C22 C23 1.1(15) . . . . ?
Te1 C21 C22 C23 -176.3(9) . . . . ?
C21 C22 C23 C24 -1.9(18) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C22 C23 C24 O20 167.4(15) . . . . ?
C22 C23 C24 O20' -158(2) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
O20 C24 C25 C26 -165.5(13) . . . . ?
O20' C24 C25 C26 162.0(19) . . . . ?
C22 C21 C26 C25 1.9(14) . . . . ?
Te1 C21 C26 C25 179.2(7) . . . . ?
C24 C25 C26 C21 -3.9(16) . . . . ?
C25 C24 O20 C27 166(2) . . . . ?
C23 C24 O20 C27 -3(3) . . . . ?
C25 C24 O20' C27' -162(4) . . . . ?
C23 C24 O20' C27' -3(5) . . . . ?
C36 C31 C32 C33 1.9(16) . . . . ?
Te2 C31 C32 C33 179.7(8) . . . . ?
C31 C32 C33 C34 -2.7(16) . . . . ?
C32 C33 C34 C35 -0.5(19) . . . . ?
C32 C33 C34 O30 -177.6(11) . . . . ?
C33 C34 C35 C36 4(2) . . . . ?
O30 C34 C35 C36 -178.3(10) . . . . ?
C34 C35 C36 C31 -5.1(17) . . . . ?
C32 C31 C36 C35 2.3(16) . . . . ?
Te2 C31 C36 C35 -175.6(9) . . . . ?
C33 C34 O30 C37 -2.4(19) . . . . ?
C35 C34 O30 C37 -179.9(12) . . . . ?
C46 C41 C42 C43 1(3) . . . . ?
Te2 C41 C42 C43 175.6(12) . . . . ?
C41 C42 C43 C44 0(3) . . . . ?
C42 C43 C44 C45 4(4) . . . . ?
C42 C43 C44 O40 -179.5(19) . . . . ?
C43 C44 C45 C46 -9(4) . . . . ?
O40 C44 C45 C46 175(2) . . . . ?
C42 C41 C46 C45 -6(3) . . . . ?
Te2 C41 C46 C45 179.3(18) . . . . ?
C44 C45 C46 C41 10(4) . . . . ?
C45 C44 O40 C47 -50(4) . . . . ?
C43 C44 O40 C47 133(3) . . . . ?
C46' C41' C42' C43' 8(4) . . . . ?
Te2 C41' C42' C43' -177(2) . . . . ?
C41' C42' C43' C44' 0(4) . . . . ?
C42' C43' C44' C45' -13(5) . . . . ?
C42' C43' C44' O40' -169(3) . . . . ?
C43' C44' C45' C46' 17(5) . . . . ?
O40' C44' C45' C46' 172(3) . . . . ?
C42' C41' C46' C45' -4(4) . . . . ?
Te2 C41' C46' C45' -179(2) . . . . ?
C44' C45' C46' C41' -8(5) . . . . ?
C43' C44' O40' C47' 110(4) . . . . ?
C45' C44' O40' C47' -47(5) . . . . ?
Te1 O2 P1 O3 -31.1(6) . . . . ?
Te1 O2 P1 C121 87.6(7) . . . . ?
Te1 O2 P1 C12A 98.0(13) . . . . ?
Te1 O2 P1 C111 -153.4(4) . . . . ?
Te2 O3 P1 O2 27.2(8) 2_775 . . . ?
Te2 O3 P1 C121 -98.2(8) 2_775 . . . ?
Te2 O3 P1 C12A -78.2(17) 2_775 . . . ?
Te2 O3 P1 C111 149.8(6) 2_775 . . . ?
O2 P1 C121 C122 69.4(17) . . . . ?
O3 P1 C121 C122 -163.7(16) . . . . ?
C111 P1 C121 C122 -50.6(18) . . . . ?
P1 C121 C122 C123 101(2) . . . . ?
O2 P1 C12A C12B -133(3) . . . . ?
O3 P1 C12A C12B -12(3) . . . . ?
C111 P1 C12A C12B 119(2) . . . . ?
P1 C12A C12B C12C -78(4) . . . . ?
O2 P1 C111 C116 142.5(8) . . . . ?
O3 P1 C111 C116 14.9(10) . . . . ?
C121 P1 C111 C116 -93.8(10) . . . . ?
C12A P1 C111 C116 -126.1(13) . . . . ?
O2 P1 C111 C112 -39.0(9) . . . . ?
O3 P1 C111 C112 -166.7(7) . . . . ?
C121 P1 C111 C112 84.7(10) . . . . ?
C12A P1 C111 C112 52.4(14) . . . . ?
C116 C111 C112 C113 -1.0(15) . . . . ?
P1 C111 C112 C113 -179.6(8) . . . . ?
C111 C112 C113 C114 2.1(17) . . . . ?
C112 C113 C114 C115 -3(2) . . . . ?
C113 C114 C115 C116 3(2) . . . . ?
C112 C111 C116 C115 1.0(16) . . . . ?
P1 C111 C116 C115 179.5(10) . . . . ?
C114 C115 C116 C111 -2(2) . . . . ?
C56 C51 C52 C53 -2.1(14) . . . . ?
Te3 C51 C52 C53 -175.9(7) . . . . ?
C51 C52 C53 C54 2.9(14) . . . . ?
C52 C53 C54 C55 -2.1(15) . . . . ?
C52 C53 C54 O50 179.8(8) . . . . ?
C53 C54 C55 C56 0.5(15) . . . . ?
O50 C54 C55 C56 178.8(8) . . . . ?
C54 C55 C56 C51 0.3(14) . . . . ?
C52 C51 C56 C55 0.5(14) . . . . ?
Te3 C51 C56 C55 174.2(7) . . . . ?
C55 C54 O50 C57 -174.3(10) . . . . ?
C53 C54 O50 C57 4.0(14) . . . . ?
C66 C61 C62 C63 3.7(16) . . . . ?
Te3 C61 C62 C63 -174.5(9) . . . . ?
C61 C62 C63 C64 -3.8(19) . . . . ?
C62 C63 C64 C65 1(2) . . . . ?
C62 C63 C64 O60 178.1(12) . . . . ?
C63 C64 C65 C66 1(2) . . . . ?
O60 C64 C65 C66 -175.7(11) . . . . ?
C62 C61 C66 C65 -1.1(15) . . . . ?
Te3 C61 C66 C65 177.1(8) . . . . ?
C64 C65 C66 C61 -1.4(18) . . . . ?
C65 C64 O60 C67 -169.4(15) . . . . ?
C63 C64 O60 C67 14(2) . . . . ?
C76 C71 C72 C73 3.1(13) . . . . ?
Te4 C71 C72 C73 178.6(7) . . . . ?
C71 C72 C73 C74 -3.1(17) . . . . ?
C72 C73 C74 C75 3(2) . . . . ?
C72 C73 C74 O70 -179.0(10) . . . . ?
C73 C74 C75 C76 -2(2) . . . . ?
O70 C74 C75 C76 179.4(9) . . . . ?
C72 C71 C76 C75 -2.6(13) . . . . ?
Te4 C71 C76 C75 -178.3(7) . . . . ?
C74 C75 C76 C71 2.1(16) . . . . ?
C75 C74 O70 C77 175.8(14) . . . . ?
C73 C74 O70 C77 -3(2) . . . . ?
C86 C81 C82 C83 -0.1(13) . . . . ?
Te4 C81 C82 C83 177.6(6) . . . . ?
C81 C82 C83 C84 0.5(14) . . . . ?
C82 C83 C84 C85 -1.1(15) . . . . ?
C82 C83 C84 O80 179.5(8) . . . . ?
C83 C84 C85 C86 1.2(15) . . . . ?
O80 C84 C85 C86 -179.3(7) . . . . ?
C82 C81 C86 C85 0.2(13) . . . . ?
Te4 C81 C86 C85 -177.3(6) . . . . ?
C84 C85 C86 C81 -0.8(13) . . . . ?
C83 C84 O80 C87 6.3(15) . . . . ?
C85 C84 O80 C87 -173.1(10) . . . . ?
Te3 O5 P2 O6 34.0(7) . . . . ?
Te3 O5 P2 C211 160.6(6) . . . . ?
Te3 O5 P2 C221 -90.2(7) . . . . ?
Te3 O5 P2 C21A 139.3(8) . . . . ?
Te4 O6 P2 O5 -39.6(7) 2_666 . . . ?
Te4 O6 P2 C211 -167.4(6) 2_666 . . . ?
Te4 O6 P2 C221 86.3(7) 2_666 . . . ?
Te4 O6 P2 C21A -139.6(8) 2_666 . . . ?
O5 P2 C221 C222 61.7(13) . . . . ?
O6 P2 C221 C222 -68.1(13) . . . . ?
C211 P2 C221 C222 178.8(13) . . . . ?
O5 P2 C221 C22B -36.5(17) . . . . ?
O6 P2 C221 C22B -166.3(15) . . . . ?
C21A P2 C221 C22B 73.7(19) . . . . ?
P2 C221 C222 C223 121(2) . . . . ?
P2 C221 C22B C22C -139(3) . . . . ?
O5 P2 C211 C212 51.7(8) . . . . ?
O6 P2 C211 C212 -177.1(7) . . . . ?
C221 P2 C211 C212 -65.1(9) . . . . ?
O5 P2 C211 C216 -130.1(8) . . . . ?
O6 P2 C211 C216 1.1(10) . . . . ?
C221 P2 C211 C216 113.1(9) . . . . ?
C216 C211 C212 C213 0.8(3) . . . . ?
P2 C211 C212 C213 179.2(9) . . . . ?
C211 C212 C213 C214 0.9(3) . . . . ?
C212 C213 C214 C215 -1.9(7) . . . . ?
C213 C214 C215 C216 1.3(10) . . . . ?
C212 C211 C216 C215 -1.4(7) . . . . ?
P2 C211 C216 C215 -179.8(10) . . . . ?
C214 C215 C216 C211 0.5(10) . . . . ?
C21F C21A C21B C21C -0.2(3) . . . . ?
P2 C21A C21B C21C 158.3(12) . . . . ?
C21A C21B C21C C21D -0.6(3) . . . . ?
C21B C21C C21D C21E 1.7(7) . . . . ?
C21C C21D C21E C21F -1.9(10) . . . . ?
C21B C21A C21F C21E 0.0(7) . . . . ?
P2 C21A C21F C21E -153.9(16) . . . . ?
C21D C21E C21F C21A 1.1(10) . . . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.091




# start Validation Reply Form
_vrf_PLAT201_ITAM                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         22 Report
RESPONSE: These are part of disordered phenyl, allyl and methoxy groups.
;
_vrf_PLAT331_ITAM                
;
PROBLEM: Small Aver Phenyl C-C Dist C21A     --C21F     .       1.35 Ang.  
RESPONSE: The average ring distance may be smaller due to large thermal motion.
;
# end Validation Reply Form
