# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_vb62
_database_code_depnum_ccdc_archive 'CCDC 2160462'
_audit_update_record             
;
2022-03-21 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-19
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Macrocycle
_chemical_formula_moiety         
'C28 H29 O5 Te2, C28 H28 O5 Te2, 4(B F4), 5(C3 H3)'
_chemical_formula_sum            'C71 H72 B4 F16 O10 Te4'
_chemical_formula_weight         1942.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         C71H71F16O10B4Te4
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0516(2)
_cell_length_b                   17.0082(3)
_cell_length_c                   26.0697(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.0650(10)
_cell_angle_gamma                90
_cell_volume                     7503.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29640
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      26.8040
_cell_measurement_theta_min      2.0850
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.623
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            67629
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.860
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  21.00   0.50   15.32    --  -14.97 -94.00  30.00   68
  2  ω     10.00  71.00   0.50   15.32    --   16.22-125.00  60.00  122
  3  ω    -33.00  43.00   0.50   15.32    --   16.22 -94.00 120.00  152
  4  ω    -13.00  12.00   0.50   15.32    --  -14.97 -89.00 169.00   50
  5  ω    -44.00  40.00   0.50   15.32    --   16.22 -89.00 169.00  168
  6  ω    -54.00  -7.00   0.50   15.32    --   16.22 -77.00 150.00   94
  7  ω    -81.00 -10.00   0.50   15.32    --  -14.97 -77.00 120.00  142
  8  ω     -1.00  39.00   0.50   15.32    --   16.22  45.00 120.00   80
  9  ω    -69.00 -14.00   0.50   15.32    --  -14.97 125.00   0.00  110
 10  ω    -46.00 -12.00   0.50   15.32    --  -14.97 125.00 -60.00   68
 11  ω     -8.00  25.00   0.50   15.32    --  -14.97  89.00 -74.00   66
 12  ω    -43.00 -15.00   0.50   15.32    --  -14.97  89.00 -74.00   56
 13  ω    -17.00  29.00   0.50   15.32    --   16.22  89.00 -74.00   92
 14  ω    -12.00  81.00   0.50   15.32    --   16.22  77.00 -90.00  186
 15  ω    -38.00 -13.00   0.50   15.32    --  -14.97 125.00 -90.00   50
 16  ω    -68.00 -33.00   0.50   15.32    --  -14.97 125.00 120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0245143000
_diffrn_orient_matrix_UB_12      0.0256881000
_diffrn_orient_matrix_UB_13      0.0163356000
_diffrn_orient_matrix_UB_21      -0.0008744000
_diffrn_orient_matrix_UB_22      0.0275895000
_diffrn_orient_matrix_UB_23      -0.0204475000
_diffrn_orient_matrix_UB_31      -0.0340102000
_diffrn_orient_matrix_UB_32      0.0178347000
_diffrn_orient_matrix_UB_33      0.0081322000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10861
_reflns_number_total             13201
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.357
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         13201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0793P)²+35.8211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1499
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C011(H011), C012(H012), C015(H015), C016(H016), C017(H017), C019(H019),
 C01A(H01E), C01B(H01C), C01C(H01D), C01D(H01H), C01F(H01F), C01G(H01G),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C021(H021), C025(H025),
 C026(H026), C027(H027), C029(H029), C02H(H02Y), C02I(H9AA), C02J(H3AA),
 C02K(H4AA), C02L(H5AA), C02M(H02Z), C02N(H02), C02O(H0AA), C02R(H6AA),
 C02S(H7AA), C02U(H8AA), C02V(H1AA), C02W(H2AA)
2.c Idealised Me refined as rotating group:
 C020(H02A,H02B,H02C), C028(H02M,H02N,H02O), C02B(H02P,H02Q,H02R), C02C(H02D,
 H02E,H02F), C02E(H02G,H02H,H02I), C02G(H02J,H02K,H02L), C02T(H02S,H02T,H02U),
 C02X(H02V,H02W,H02X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Te1 Te 0.40578(2) 0.66722(3) 0.73550(2) 0.01980(12) Uani 1 1 d . . . . .
Te3 Te 0.26265(2) 0.44364(3) 0.77953(2) 0.01991(12) Uani 1 1 d . . . . .
Te2 Te 0.22644(2) 0.76277(3) 0.70561(2) 0.02039(12) Uani 1 1 d . . . . .
Te4 Te 0.09156(2) 0.54486(3) 0.74318(2) 0.02247(12) Uani 1 1 d . . . . .
F005 F 0.2132(2) 0.5792(2) 0.83056(15) 0.0311(9) Uani 1 1 d . . . . .
F006 F 0.4150(2) 0.4160(2) 0.79319(15) 0.0303(9) Uani 1 1 d . . . . .
F007 F 0.5431(2) 0.4420(2) 0.82168(17) 0.0365(10) Uani 1 1 d . . . . .
F008 F 0.2864(2) 0.6773(3) 0.79999(15) 0.0348(10) Uani 1 1 d . . . . .
F009 F -0.0553(2) 0.7837(2) 0.71496(17) 0.0375(10) Uani 1 1 d . . . . .
F00A F 0.0727(2) 0.7865(3) 0.69933(16) 0.0351(10) Uani 1 1 d . . . . .
O00B O 0.3422(2) 0.7584(3) 0.71284(17) 0.0224(10) Uani 1 1 d . . . . .
F00C F 0.2235(2) 0.5437(2) 0.58757(15) 0.0347(10) Uani 1 1 d . . . . .
F00D F 0.1544(2) 0.6189(2) 0.63912(17) 0.0356(10) Uani 1 1 d . . . . .
F00E F 0.2880(2) 0.6185(3) 0.65197(16) 0.0362(10) Uani 1 1 d . . . . .
F00F F 0.0113(2) 0.6699(2) 0.71198(18) 0.0399(11) Uani 1 1 d . . . . .
F00G F 0.4473(3) 0.5329(2) 0.83077(16) 0.0371(10) Uani 1 1 d . . . . .
F00H F 0.2188(3) 0.5100(2) 0.67209(16) 0.0382(10) Uani 1 1 d . . . . .
F00I F 0.4817(3) 0.5077(3) 0.75226(17) 0.0449(12) Uani 1 1 d . . . . .
F00J F -0.0237(3) 0.7404(3) 0.63859(17) 0.0489(12) Uani 1 1 d . . . . .
O00K O 0.1482(2) 0.4476(2) 0.76360(18) 0.0235(10) Uani 1 1 d . . . . .
O00L O 0.2767(3) 0.1269(3) 0.66208(19) 0.0312(11) Uani 1 1 d . . . . .
O00M O 0.2347(3) 1.0680(3) 0.8378(2) 0.0372(13) Uani 1 1 d . . . . .
O00N O 0.5941(3) 0.8575(3) 0.91318(18) 0.0327(12) Uani 1 1 d . . . . .
O00O O 0.2627(3) 0.3169(3) 1.00210(17) 0.0276(11) Uani 1 1 d . . . . .
O00P O 0.6167(3) 0.7104(3) 0.55889(18) 0.0309(11) Uani 1 1 d . . . . .
O00Q O -0.0888(3) 0.5185(3) 0.93640(19) 0.0355(12) Uani 1 1 d . . . . .
C00R C 0.4720(4) 0.7312(4) 0.7937(2) 0.0213(14) Uani 1 1 d . . . . .
O00S O -0.1383(3) 0.3672(4) 0.5793(2) 0.0455(14) Uani 1 1 d . . . . .
F00T F 0.1634(3) 0.7012(3) 0.8187(2) 0.0659(17) Uani 1 1 d . . . . .
O00U O 0.2121(3) 0.9236(3) 0.49148(19) 0.0382(13) Uani 1 1 d . . . . .
F00V F 0.2629(4) 0.6775(4) 0.88300(19) 0.080(2) Uani 1 1 d . . . . .
C00W C 0.0126(4) 0.4858(4) 0.6881(3) 0.0247(15) Uani 1 1 d . . . . .
C00X C 0.0270(4) 0.5378(4) 0.8061(3) 0.0248(15) Uani 1 1 d . . . . .
C00Y C 0.4791(4) 0.6817(4) 0.6778(2) 0.0221(14) Uani 1 1 d . . . . .
C00Z C 0.2630(4) 0.4038(4) 0.8549(2) 0.0212(14) Uani 1 1 d . . . . .
C010 C 0.2313(4) 0.8675(4) 0.7478(2) 0.0217(14) Uani 1 1 d . . . . .
C011 C -0.0217(4) 0.4150(4) 0.6999(3) 0.0276(15) Uani 1 1 d . . . . .
H011 H -0.010140 0.393092 0.732634 0.033 Uiso 1 1 calc R . . . .
C012 C 0.2206(4) 0.3221(4) 0.6959(3) 0.0287(16) Uani 1 1 d . . . . .
H012 H 0.187474 0.362000 0.681700 0.034 Uiso 1 1 calc R . . . .
C013 C 0.5180(4) 0.7942(4) 0.7824(3) 0.0252(15) Uani 1 1 d . . . . .
H01A H 0.483862 0.829761 0.760788 0.030 Uiso 1 1 calc R . . . .
H01B H 0.556527 0.774208 0.761228 0.030 Uiso 1 1 calc R . . . .
C014 C 0.2740(4) 0.1929(4) 0.6919(3) 0.0251(15) Uani 1 1 d . . . . .
C015 C 0.2753(4) 0.8707(4) 0.7957(3) 0.0334(17) Uani 1 1 d . . . . .
H015 H 0.304201 0.827270 0.808847 0.040 Uiso 1 1 calc R . . . .
C016 C 0.4673(4) 0.7123(4) 0.8453(3) 0.0271(15) Uani 1 1 d . . . . .
H016 H 0.435969 0.670348 0.853290 0.033 Uiso 1 1 calc R . . . .
C017 C 0.3149(4) 0.2017(4) 0.7410(3) 0.0262(15) Uani 1 1 d . . . . .
H017 H 0.345840 0.160838 0.756022 0.031 Uiso 1 1 calc R . . . .
C018 C 0.2316(4) 1.0050(4) 0.8055(3) 0.0277(16) Uani 1 1 d . . . . .
C019 C -0.0726(4) 0.3777(4) 0.6631(3) 0.0311(16) Uani 1 1 d . . . . .
H019 H -0.095661 0.330455 0.671108 0.037 Uiso 1 1 calc R . . . .
C01A C 0.0257(4) 0.4675(4) 0.8341(3) 0.0276(15) Uani 1 1 d . . . . .
H01E H 0.051401 0.423275 0.823396 0.033 Uiso 1 1 calc R . . . .
C01B C 0.4811(4) 0.7526(4) 0.6501(2) 0.0223(14) Uani 1 1 d . . . . .
H01C H 0.450355 0.794900 0.658372 0.027 Uiso 1 1 calc R . . . .
C01C C 0.1870(4) 0.9332(4) 0.7285(3) 0.0252(15) Uani 1 1 d . . . . .
H01D H 0.157860 0.930894 0.695985 0.030 Uiso 1 1 calc R . . . .
C01D C 0.3157(4) 0.4341(4) 0.8938(2) 0.0240(15) Uani 1 1 d . . . . .
H01H H 0.350516 0.473426 0.886308 0.029 Uiso 1 1 calc R . . . .
C01E C 0.2644(4) 0.3320(4) 0.7442(3) 0.0245(15) Uani 1 1 d . . . . .
C01F C 0.5724(4) 0.6268(4) 0.6255(3) 0.0259(15) Uani 1 1 d . . . . .
H01F H 0.603438 0.584765 0.617306 0.031 Uiso 1 1 calc R . . . .
C01G C 0.1864(4) 1.0010(4) 0.7575(3) 0.0269(16) Uani 1 1 d . . . . .
H01G H 0.155854 1.043796 0.744912 0.032 Uiso 1 1 calc R . . . .
C01H C 0.2192(4) 0.8145(4) 0.6333(2) 0.0234(14) Uani 1 1 d . . . . .
C01I C 0.5550(4) 0.8186(4) 0.8720(3) 0.0285(16) Uani 1 1 d . . . . .
C01J C 0.5587(4) 0.8388(4) 0.8212(3) 0.0288(16) Uani 1 1 d . . . . .
H01J H 0.588257 0.881991 0.813069 0.035 Uiso 1 1 calc R . . . .
C01K C 0.2752(4) 0.8724(4) 0.6237(3) 0.0248(15) Uani 1 1 d . . . . .
H01K H 0.314639 0.887311 0.649751 0.030 Uiso 1 1 calc R . . . .
C01L C 0.3094(4) 0.2723(4) 0.7676(3) 0.0224(14) Uani 1 1 d . . . . .
H01L H 0.335925 0.278737 0.800658 0.027 Uiso 1 1 calc R . . . .
C01M C 0.2265(4) 0.2532(4) 0.6693(3) 0.0285(16) Uani 1 1 d . . . . .
H01M H 0.198997 0.246831 0.636472 0.034 Uiso 1 1 calc R . . . .
C01N C 0.2093(4) 0.3209(4) 0.9153(3) 0.0267(15) Uani 1 1 d . . . . .
H01N H 0.172034 0.284297 0.923010 0.032 Uiso 1 1 calc R . . . .
C01O C 0.5086(4) 0.7553(4) 0.8845(3) 0.0285(16) Uani 1 1 d . . . . .
H01O H 0.505613 0.742348 0.918833 0.034 Uiso 1 1 calc R . . . .
C01P C 0.2088(4) 0.3458(4) 0.8658(3) 0.0236(14) Uani 1 1 d . . . . .
H01P H 0.173043 0.324825 0.839526 0.028 Uiso 1 1 calc R . . . .
C01Q C 0.5274(4) 0.7601(4) 0.6115(3) 0.0245(15) Uani 1 1 d . . . . .
H01Q H 0.528485 0.807407 0.593720 0.029 Uiso 1 1 calc R . . . .
C01R C -0.0039(4) 0.5183(5) 0.6393(3) 0.0330(17) Uani 1 1 d . . . . .
H01R H 0.019736 0.565428 0.631622 0.040 Uiso 1 1 calc R . . . .
C01S C 0.2711(4) 0.9062(4) 0.5761(3) 0.0274(15) Uani 1 1 d . . . . .
H01S H 0.308214 0.943934 0.569769 0.033 Uiso 1 1 calc R . . . .
C01T C 0.4803(5) 0.5496(5) 0.9587(3) 0.043(2) Uani 1 1 d . . . . .
H01T H 0.466746 0.583067 0.930738 0.051 Uiso 1 1 calc R . . . .
C01U C 0.3181(4) 0.4076(4) 0.9436(3) 0.0250(15) Uani 1 1 d . . . . .
H01U H 0.354604 0.428021 0.969688 0.030 Uiso 1 1 calc R . . . .
C01V C 0.1621(4) 0.7920(4) 0.5936(3) 0.0268(15) Uani 1 1 d . . . . .
H01V H 0.126314 0.752768 0.599661 0.032 Uiso 1 1 calc R . . . .
C01W C 0.2646(4) 0.3491(4) 0.9547(2) 0.0224(14) Uani 1 1 d . . . . .
C01X C -0.0133(4) 0.4634(4) 0.8771(3) 0.0283(16) Uani 1 1 d . . . . .
H01X H -0.013569 0.416495 0.895466 0.034 Uiso 1 1 calc R . . . .
C01Y C -0.0114(4) 0.6034(4) 0.8228(3) 0.0309(16) Uani 1 1 d . . . . .
H01Y H -0.009770 0.650690 0.805007 0.037 Uiso 1 1 calc R . . . .
C01Z C 0.5252(4) 0.6194(4) 0.6652(3) 0.0252(15) Uani 1 1 d . . . . .
H01Z H 0.524674 0.572347 0.683275 0.030 Uiso 1 1 calc R . . . .
C020 C 0.1784(4) 1.1299(4) 0.8247(3) 0.0354(18) Uani 1 1 d . . . . .
H02A H 0.190968 1.156594 0.794287 0.053 Uiso 1 1 calc GR . . . .
H02B H 0.180353 1.166512 0.852820 0.053 Uiso 1 1 calc GR . . . .
H02C H 0.126262 1.107905 0.818115 0.053 Uiso 1 1 calc GR . . . .
C021 C -0.0560(4) 0.4806(5) 0.6017(3) 0.0344(17) Uani 1 1 d . . . . .
H021 H -0.067765 0.502552 0.568974 0.041 Uiso 1 1 calc R . . . .
C022 C -0.0524(4) 0.5289(4) 0.8934(3) 0.0281(16) Uani 1 1 d . . . . .
C023 C 0.5733(4) 0.6968(4) 0.5983(3) 0.0243(15) Uani 1 1 d . . . . .
C024 C -0.0902(4) 0.4091(5) 0.6140(3) 0.0345(18) Uani 1 1 d . . . . .
C025 C 0.2758(5) 0.9408(4) 0.8244(3) 0.0369(18) Uani 1 1 d . . . . .
H025 H 0.306205 0.943978 0.856493 0.044 Uiso 1 1 calc R . . . .
C026 C 0.1570(4) 0.8263(5) 0.5454(3) 0.0335(17) Uani 1 1 d . . . . .
H026 H 0.118000 0.811019 0.519158 0.040 Uiso 1 1 calc R . . . .
C027 C -0.0523(4) 0.5991(4) 0.8658(3) 0.0298(16) Uani 1 1 d . . . . .
H027 H -0.079344 0.642702 0.875993 0.036 Uiso 1 1 calc R . . . .
C028 C 0.3384(4) 0.0712(4) 0.6778(3) 0.0330(17) Uani 1 1 d . . . . .
H02M H 0.337463 0.030101 0.652491 0.050 Uiso 1 1 calc GR . . . .
H02N H 0.330314 0.048927 0.710599 0.050 Uiso 1 1 calc GR . . . .
H02O H 0.388659 0.097321 0.680869 0.050 Uiso 1 1 calc GR . . . .
C029 C 0.5421(4) 0.4324(5) 0.9936(3) 0.0393(19) Uani 1 1 d . . . . .
H029 H 0.570309 0.386607 0.989257 0.047 Uiso 1 1 calc R . . . .
C02A C 0.2118(4) 0.8849(4) 0.5366(3) 0.0298(16) Uani 1 1 d . . . . .
C02B C 0.3278(4) 0.3344(5) 1.0411(3) 0.0372(18) Uani 1 1 d . . . . .
H02P H 0.376403 0.318197 1.029229 0.056 Uiso 1 1 calc GR . . . .
H02Q H 0.320946 0.306730 1.072352 0.056 Uiso 1 1 calc GR . . . .
H02R H 0.329472 0.389933 1.047762 0.056 Uiso 1 1 calc GR . . . .
C02C C 0.6434(4) 0.9226(5) 0.9028(3) 0.0380(18) Uani 1 1 d . . . . .
H02D H 0.683022 0.904992 0.882236 0.057 Uiso 1 1 calc GR . . . .
H02E H 0.668545 0.943695 0.934832 0.057 Uiso 1 1 calc GR . . . .
H02F H 0.611710 0.962568 0.884397 0.057 Uiso 1 1 calc GR . . . .
B02D B 0.0003(4) 0.7461(5) 0.6907(3) 0.0267(17) Uani 1 1 d . . . . .
C02E C 0.6625(4) 0.6460(5) 0.5428(3) 0.0366(18) Uani 1 1 d . . . . .
H02G H 0.692708 0.663511 0.516213 0.055 Uiso 1 1 calc GR . . . .
H02H H 0.627687 0.604339 0.529541 0.055 Uiso 1 1 calc GR . . . .
H02I H 0.697564 0.627077 0.571750 0.055 Uiso 1 1 calc GR . . . .
B02F B 0.4744(4) 0.4755(5) 0.8004(3) 0.0249(17) Uani 1 1 d . . . . .
C02G C 0.1471(4) 0.9116(5) 0.4512(3) 0.042(2) Uani 1 1 d . . . . .
H02J H 0.153092 0.945859 0.422630 0.063 Uiso 1 1 calc GR . . . .
H02K H 0.098242 0.923060 0.464339 0.063 Uiso 1 1 calc GR . . . .
H02L H 0.146943 0.857947 0.439759 0.063 Uiso 1 1 calc GR . . . .
C02H C -0.1230(5) 0.6241(5) 0.4370(3) 0.043(2) Uani 1 1 d . . . . .
H02Y H -0.151847 0.593468 0.411846 0.052 Uiso 1 1 calc R . . . .
C02I C 0.5228(4) 0.4818(5) 0.9525(3) 0.0390(19) Uani 1 1 d . . . . .
H9AA H 0.538338 0.469764 0.920428 0.047 Uiso 1 1 calc R . . . .
C02J C 0.4129(5) 0.9147(5) 1.0085(3) 0.042(2) Uani 1 1 d . . . . .
H3AA H 0.440977 0.960657 1.017339 0.050 Uiso 1 1 calc R . . . .
C02K C 0.3835(4) 0.8706(5) 1.0461(3) 0.0337(17) Uani 1 1 d . . . . .
H4AA H 0.390600 0.887430 1.080284 0.040 Uiso 1 1 calc R . . . .
C02L C 0.3592(5) 0.8216(6) 0.9444(3) 0.046(2) Uani 1 1 d . . . . .
H5AA H 0.350006 0.805674 0.910065 0.055 Uiso 1 1 calc R . . . .
C02M C -0.0677(5) 0.6774(5) 0.4235(3) 0.044(2) Uani 1 1 d . . . . .
H02Z H -0.058972 0.682271 0.389132 0.053 Uiso 1 1 calc R . . . .
C02N C -0.0919(5) 0.6602(5) 0.5253(3) 0.042(2) Uani 1 1 d . . . . .
H02 H -0.099724 0.653223 0.559675 0.050 Uiso 1 1 calc R . . . .
C02O C -0.1345(5) 0.6170(5) 0.4870(3) 0.048(2) Uani 1 1 d . . . . .
H0AA H -0.172434 0.581898 0.495844 0.058 Uiso 1 1 calc R . . . .
B02P B 0.2210(5) 0.5717(5) 0.6366(3) 0.0318(19) Uani 1 1 d . . . . .
B02Q B 0.2320(5) 0.6593(5) 0.8350(3) 0.0302(18) Uani 1 1 d . . . . .
C02R C 0.3436(4) 0.8018(5) 1.0331(3) 0.0398(19) Uani 1 1 d . . . . .
H6AA H 0.324464 0.771848 1.058693 0.048 Uiso 1 1 calc R . . . .
C02S C 0.3319(5) 0.7770(5) 0.9823(3) 0.042(2) Uani 1 1 d . . . . .
H7AA H 0.305521 0.730022 0.973833 0.050 Uiso 1 1 calc R . . . .
C02T C -0.1357(5) 0.5813(5) 0.9520(3) 0.044(2) Uani 1 1 d . . . . .
H02S H -0.176556 0.593796 0.924493 0.066 Uiso 1 1 calc GR . . . .
H02T H -0.103048 0.626710 0.960042 0.066 Uiso 1 1 calc GR . . . .
H02U H -0.159289 0.565817 0.982072 0.066 Uiso 1 1 calc GR . . . .
C02U C 0.4004(5) 0.8900(6) 0.9573(3) 0.047(2) Uani 1 1 d . . . . .
H8AA H 0.419864 0.919721 0.931743 0.057 Uiso 1 1 calc R . . . .
C02V C -0.0255(5) 0.7232(6) 0.4609(3) 0.051(2) Uani 1 1 d . . . . .
H1AA H 0.010682 0.760100 0.451919 0.061 Uiso 1 1 calc R . . . .
C02W C -0.0378(5) 0.7134(5) 0.5122(3) 0.045(2) Uani 1 1 d . . . . .
H2AA H -0.009056 0.743249 0.537863 0.054 Uiso 1 1 calc R . . . .
C02X C -0.1567(6) 0.3955(6) 0.5281(4) 0.061(3) Uani 1 1 d . . . . .
H02V H -0.190603 0.358593 0.508270 0.091 Uiso 1 1 calc GR . . . .
H02W H -0.108813 0.401733 0.512557 0.091 Uiso 1 1 calc GR . . . .
H02X H -0.183020 0.445298 0.528679 0.091 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O00B 1.943(4) . ?
Te1 C00R 2.083(7) . ?
Te1 C00Y 2.085(6) . ?
Te3 O00K 1.946(4) . ?
Te3 C00Z 2.077(6) . ?
Te3 C01E 2.112(7) . ?
Te2 O00B 1.961(4) . ?
Te2 C010 2.090(7) . ?
Te2 C01H 2.070(6) . ?
Te4 O00K 1.957(4) . ?
Te4 C00W 2.100(7) . ?
Te4 C00X 2.088(7) . ?
F005 B02Q 1.402(9) . ?
F006 B02F 1.427(9) . ?
F007 B02F 1.359(8) . ?
F008 B02Q 1.413(9) . ?
F009 B02D 1.364(9) . ?
F00A B02D 1.407(9) . ?
F00C B02P 1.371(9) . ?
F00D B02P 1.399(9) . ?
F00E B02P 1.410(9) . ?
F00F B02D 1.413(9) . ?
F00G B02F 1.374(9) . ?
F00H B02P 1.402(10) . ?
F00I B02F 1.388(9) . ?
F00J B02D 1.373(9) . ?
O00L C014 1.370(8) . ?
O00L C028 1.438(8) . ?
O00M C018 1.359(8) . ?
O00M C020 1.437(8) . ?
O00N C01I 1.363(8) . ?
O00N C02C 1.436(8) . ?
O00O C01W 1.355(8) . ?
O00O C02B 1.442(8) . ?
O00P C023 1.357(8) . ?
O00P C02E 1.438(9) . ?
O00Q C022 1.356(8) . ?
O00Q C02T 1.425(9) . ?
C00R C013 1.381(9) . ?
C00R C016 1.394(9) . ?
O00S C024 1.347(9) . ?
O00S C02X 1.417(10) . ?
F00T B02Q 1.390(10) . ?
O00U C02A 1.349(8) . ?
O00U C02G 1.445(9) . ?
F00V B02Q 1.333(10) . ?
C00W C011 1.390(10) . ?
C00W C01R 1.383(10) . ?
C00X C01A 1.403(9) . ?
C00X C01Y 1.389(9) . ?
C00Y C01B 1.409(9) . ?
C00Y C01Z 1.383(9) . ?
C00Z C01D 1.372(9) . ?
C00Z C01P 1.404(9) . ?
C010 C015 1.375(9) . ?
C010 C01C 1.408(9) . ?
C011 H011 0.9300 . ?
C011 C019 1.368(10) . ?
C012 H012 0.9300 . ?
C012 C01E 1.394(10) . ?
C012 C01M 1.371(10) . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C013 C01J 1.382(10) . ?
C014 C017 1.388(9) . ?
C014 C01M 1.392(10) . ?
C015 H015 0.9300 . ?
C015 C025 1.408(10) . ?
C016 H016 0.9300 . ?
C016 C01O 1.378(10) . ?
C017 H017 0.9300 . ?
C017 C01L 1.395(9) . ?
C018 C01G 1.390(9) . ?
C018 C025 1.382(10) . ?
C019 H019 0.9300 . ?
C019 C024 1.385(10) . ?
C01A H01E 0.9300 . ?
C01A C01X 1.375(9) . ?
C01B H01C 0.9300 . ?
C01B C01Q 1.361(9) . ?
C01C H01D 0.9300 . ?
C01C C01G 1.379(9) . ?
C01D H01H 0.9300 . ?
C01D C01U 1.371(9) . ?
C01E C01L 1.370(9) . ?
C01F H01F 0.9300 . ?
C01F C01Z 1.392(9) . ?
C01F C023 1.388(10) . ?
C01G H01G 0.9300 . ?
C01H C01K 1.416(9) . ?
C01H C01V 1.384(9) . ?
C01I C01J 1.379(10) . ?
C01I C01O 1.397(10) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01K C01S 1.361(10) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C01P 1.357(9) . ?
C01N C01W 1.392(9) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C023 1.398(9) . ?
C01R H01R 0.9300 . ?
C01R C021 1.396(10) . ?
C01S H01S 0.9300 . ?
C01S C02A 1.400(10) . ?
C01T H01T 0.9300 . ?
C01T C029 1.381(11) 3_667 ?
C01T C02I 1.383(12) . ?
C01U H01U 0.9300 . ?
C01U C01W 1.403(9) . ?
C01V H01V 0.9300 . ?
C01V C026 1.381(10) . ?
C01X H01X 0.9300 . ?
C01X C022 1.392(10) . ?
C01Y H01Y 0.9300 . ?
C01Y C027 1.394(10) . ?
C01Z H01Z 0.9300 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H021 0.9300 . ?
C021 C024 1.404(11) . ?
C022 C027 1.394(10) . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C026 C02A 1.404(10) . ?
C027 H027 0.9300 . ?
C028 H02M 0.9600 . ?
C028 H02N 0.9600 . ?
C028 H02O 0.9600 . ?
C029 H029 0.9300 . ?
C029 C02I 1.369(11) . ?
C02B H02P 0.9600 . ?
C02B H02Q 0.9600 . ?
C02B H02R 0.9600 . ?
C02C H02D 0.9600 . ?
C02C H02E 0.9600 . ?
C02C H02F 0.9600 . ?
C02E H02G 0.9600 . ?
C02E H02H 0.9600 . ?
C02E H02I 0.9600 . ?
C02G H02J 0.9600 . ?
C02G H02K 0.9600 . ?
C02G H02L 0.9600 . ?
C02H H02Y 0.9300 . ?
C02H C02M 1.384(12) . ?
C02H C02O 1.347(12) . ?
C02I H9AA 0.9300 . ?
C02J H3AA 0.9300 . ?
C02J C02K 1.375(11) . ?
C02J C02U 1.390(12) . ?
C02K H4AA 0.9300 . ?
C02K C02R 1.375(11) . ?
C02L H5AA 0.9300 . ?
C02L C02S 1.372(12) . ?
C02L C02U 1.380(13) . ?
C02M H02Z 0.9300 . ?
C02M C02V 1.380(12) . ?
C02N H02 0.9300 . ?
C02N C02O 1.373(12) . ?
C02N C02W 1.364(12) . ?
C02O H0AA 0.9300 . ?
C02R H6AA 0.9300 . ?
C02R C02S 1.381(11) . ?
C02S H7AA 0.9300 . ?
C02T H02S 0.9600 . ?
C02T H02T 0.9600 . ?
C02T H02U 0.9600 . ?
C02U H8AA 0.9300 . ?
C02V H1AA 0.9300 . ?
C02V C02W 1.390(12) . ?
C02W H2AA 0.9300 . ?
C02X H02V 0.9600 . ?
C02X H02W 0.9600 . ?
C02X H02X 0.9600 . ?

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
O00B Te1 C00R 92.1(2) . . ?
O00B Te1 C00Y 92.8(2) . . ?
C00R Te1 C00Y 98.3(2) . . ?
O00K Te3 C00Z 95.7(2) . . ?
O00K Te3 C01E 90.3(2) . . ?
C00Z Te3 C01E 96.9(3) . . ?
O00B Te2 C010 90.4(2) . . ?
O00B Te2 C01H 92.9(2) . . ?
C01H Te2 C010 96.4(3) . . ?
O00K Te4 C00W 92.0(2) . . ?
O00K Te4 C00X 91.6(2) . . ?
C00X Te4 C00W 98.9(2) . . ?
Te1 O00B Te2 125.2(2) . . ?
Te3 O00K Te4 122.4(2) . . ?
C014 O00L C028 116.9(5) . . ?
C018 O00M C020 117.1(6) . . ?
C01I O00N C02C 117.9(6) . . ?
C01W O00O C02B 117.2(5) . . ?
C023 O00P C02E 117.2(5) . . ?
C022 O00Q C02T 117.9(6) . . ?
C013 C00R Te1 121.3(5) . . ?
C013 C00R C016 119.1(6) . . ?
C016 C00R Te1 119.5(5) . . ?
C024 O00S C02X 119.9(7) . . ?
C02A O00U C02G 118.7(6) . . ?
C011 C00W Te4 121.0(5) . . ?
C01R C00W Te4 118.6(5) . . ?
C01R C00W C011 120.4(7) . . ?
C01A C00X Te4 120.0(5) . . ?
C01Y C00X Te4 120.9(5) . . ?
C01Y C00X C01A 119.0(6) . . ?
C01B C00Y Te1 121.7(5) . . ?
C01Z C00Y Te1 119.4(5) . . ?
C01Z C00Y C01B 118.9(6) . . ?
C01D C00Z Te3 120.2(5) . . ?
C01D C00Z C01P 120.1(6) . . ?
C01P C00Z Te3 119.7(5) . . ?
C015 C010 Te2 119.6(5) . . ?
C015 C010 C01C 120.1(6) . . ?
C01C C010 Te2 120.3(5) . . ?
C00W C011 H011 120.2 . . ?
C019 C011 C00W 119.6(7) . . ?
C019 C011 H011 120.2 . . ?
C01E C012 H012 120.1 . . ?
C01M C012 H012 120.1 . . ?
C01M C012 C01E 119.7(7) . . ?
C00R C013 H01A 107.0 . . ?
C00R C013 H01B 107.0 . . ?
C00R C013 C01J 121.1(6) . . ?
H01A C013 H01B 106.8 . . ?
C01J C013 H01A 107.0 . . ?
C01J C013 H01B 107.0 . . ?
O00L C014 C017 124.3(6) . . ?
O00L C014 C01M 115.0(6) . . ?
C017 C014 C01M 120.7(6) . . ?
C010 C015 H015 120.5 . . ?
C010 C015 C025 118.9(7) . . ?
C025 C015 H015 120.5 . . ?
C00R C016 H016 119.7 . . ?
C01O C016 C00R 120.5(7) . . ?
C01O C016 H016 119.7 . . ?
C014 C017 H017 120.2 . . ?
C014 C017 C01L 119.6(6) . . ?
C01L C017 H017 120.2 . . ?
O00M C018 C01G 124.9(6) . . ?
O00M C018 C025 115.1(6) . . ?
C025 C018 C01G 120.0(6) . . ?
C011 C019 H019 119.4 . . ?
C011 C019 C024 121.1(7) . . ?
C024 C019 H019 119.4 . . ?
C00X C01A H01E 119.7 . . ?
C01X C01A C00X 120.5(7) . . ?
C01X C01A H01E 119.7 . . ?
C00Y C01B H01C 119.6 . . ?
C01Q C01B C00Y 120.8(6) . . ?
C01Q C01B H01C 119.6 . . ?
C010 C01C H01D 119.7 . . ?
C01G C01C C010 120.6(6) . . ?
C01G C01C H01D 119.7 . . ?
C00Z C01D H01H 119.4 . . ?
C01U C01D C00Z 121.2(6) . . ?
C01U C01D H01H 119.4 . . ?
C012 C01E Te3 117.9(5) . . ?
C01L C01E Te3 120.6(5) . . ?
C01L C01E C012 121.4(6) . . ?
C01Z C01F H01F 120.0 . . ?
C023 C01F H01F 120.0 . . ?
C023 C01F C01Z 120.1(6) . . ?
C018 C01G H01G 120.2 . . ?
C01C C01G C018 119.5(6) . . ?
C01C C01G H01G 120.2 . . ?
C01K C01H Te2 119.4(5) . . ?
C01V C01H Te2 121.4(5) . . ?
C01V C01H C01K 119.2(6) . . ?
O00N C01I C01J 124.1(7) . . ?
O00N C01I C01O 115.3(6) . . ?
C01J C01I C01O 120.6(7) . . ?
C013 C01J H01J 120.4 . . ?
C01I C01J C013 119.3(7) . . ?
C01I C01J H01J 120.4 . . ?
C01H C01K H01K 120.2 . . ?
C01S C01K C01H 119.7(6) . . ?
C01S C01K H01K 120.2 . . ?
C017 C01L H01L 120.5 . . ?
C01E C01L C017 119.0(6) . . ?
C01E C01L H01L 120.5 . . ?
C012 C01M C014 119.4(6) . . ?
C012 C01M H01M 120.3 . . ?
C014 C01M H01M 120.3 . . ?
C01P C01N H01N 119.3 . . ?
C01P C01N C01W 121.3(6) . . ?
C01W C01N H01N 119.3 . . ?
C016 C01O C01I 119.3(7) . . ?
C016 C01O H01O 120.3 . . ?
C01I C01O H01O 120.3 . . ?
C00Z C01P H01P 120.5 . . ?
C01N C01P C00Z 119.0(6) . . ?
C01N C01P H01P 120.5 . . ?
C01B C01Q H01Q 119.9 . . ?
C01B C01Q C023 120.3(6) . . ?
C023 C01Q H01Q 119.9 . . ?
C00W C01R H01R 119.9 . . ?
C00W C01R C021 120.2(7) . . ?
C021 C01R H01R 119.9 . . ?
C01K C01S H01S 119.6 . . ?
C01K C01S C02A 120.9(7) . . ?
C02A C01S H01S 119.6 . . ?
C029 C01T H01T 120.1 3_667 . ?
C029 C01T C02I 119.8(7) 3_667 . ?
C02I C01T H01T 120.1 . . ?
C01D C01U H01U 120.5 . . ?
C01D C01U C01W 119.0(6) . . ?
C01W C01U H01U 120.5 . . ?
C01H C01V H01V 119.2 . . ?
C026 C01V C01H 121.6(7) . . ?
C026 C01V H01V 119.2 . . ?
O00O C01W C01N 116.3(6) . . ?
O00O C01W C01U 124.3(6) . . ?
C01N C01W C01U 119.4(6) . . ?
C01A C01X H01X 119.8 . . ?
C01A C01X C022 120.5(7) . . ?
C022 C01X H01X 119.8 . . ?
C00X C01Y H01Y 119.6 . . ?
C00X C01Y C027 120.7(7) . . ?
C027 C01Y H01Y 119.6 . . ?
C00Y C01Z C01F 120.4(6) . . ?
C00Y C01Z H01Z 119.8 . . ?
C01F C01Z H01Z 119.8 . . ?
O00M C020 H02A 109.5 . . ?
O00M C020 H02B 109.5 . . ?
O00M C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01R C021 H021 120.5 . . ?
C01R C021 C024 119.0(7) . . ?
C024 C021 H021 120.5 . . ?
O00Q C022 C01X 115.6(6) . . ?
O00Q C022 C027 124.7(6) . . ?
C01X C022 C027 119.7(6) . . ?
O00P C023 C01F 125.1(6) . . ?
O00P C023 C01Q 115.4(6) . . ?
C01F C023 C01Q 119.5(6) . . ?
O00S C024 C019 117.5(7) . . ?
O00S C024 C021 122.7(7) . . ?
C019 C024 C021 119.7(7) . . ?
C015 C025 H025 119.6 . . ?
C018 C025 C015 120.8(7) . . ?
C018 C025 H025 119.6 . . ?
C01V C026 H026 120.7 . . ?
C01V C026 C02A 118.7(7) . . ?
C02A C026 H026 120.7 . . ?
C01Y C027 C022 119.6(6) . . ?
C01Y C027 H027 120.2 . . ?
C022 C027 H027 120.2 . . ?
O00L C028 H02M 109.5 . . ?
O00L C028 H02N 109.5 . . ?
O00L C028 H02O 109.5 . . ?
H02M C028 H02N 109.5 . . ?
H02M C028 H02O 109.5 . . ?
H02N C028 H02O 109.5 . . ?
C01T C029 H029 119.9 3_667 . ?
C02I C029 C01T 120.3(8) . 3_667 ?
C02I C029 H029 119.9 . . ?
O00U C02A C01S 115.8(7) . . ?
O00U C02A C026 124.2(7) . . ?
C01S C02A C026 120.0(6) . . ?
O00O C02B H02P 109.5 . . ?
O00O C02B H02Q 109.5 . . ?
O00O C02B H02R 109.5 . . ?
H02P C02B H02Q 109.5 . . ?
H02P C02B H02R 109.5 . . ?
H02Q C02B H02R 109.5 . . ?
O00N C02C H02D 109.5 . . ?
O00N C02C H02E 109.5 . . ?
O00N C02C H02F 109.5 . . ?
H02D C02C H02E 109.5 . . ?
H02D C02C H02F 109.5 . . ?
H02E C02C H02F 109.5 . . ?
F009 B02D F00A 110.0(6) . . ?
F009 B02D F00F 108.3(6) . . ?
F009 B02D F00J 110.6(6) . . ?
F00A B02D F00F 108.3(6) . . ?
F00J B02D F00A 110.0(6) . . ?
F00J B02D F00F 109.5(6) . . ?
O00P C02E H02G 109.5 . . ?
O00P C02E H02H 109.5 . . ?
O00P C02E H02I 109.5 . . ?
H02G C02E H02H 109.5 . . ?
H02G C02E H02I 109.5 . . ?
H02H C02E H02I 109.5 . . ?
F007 B02F F006 108.6(6) . . ?
F007 B02F F00G 113.4(6) . . ?
F007 B02F F00I 111.5(6) . . ?
F00G B02F F006 107.2(5) . . ?
F00G B02F F00I 108.3(6) . . ?
F00I B02F F006 107.6(6) . . ?
O00U C02G H02J 109.5 . . ?
O00U C02G H02K 109.5 . . ?
O00U C02G H02L 109.5 . . ?
H02J C02G H02K 109.5 . . ?
H02J C02G H02L 109.5 . . ?
H02K C02G H02L 109.5 . . ?
C02M C02H H02Y 120.3 . . ?
C02O C02H H02Y 120.3 . . ?
C02O C02H C02M 119.3(8) . . ?
C01T C02I H9AA 120.0 . . ?
C029 C02I C01T 120.0(7) . . ?
C029 C02I H9AA 120.0 . . ?
C02K C02J H3AA 120.3 . . ?
C02K C02J C02U 119.5(8) . . ?
C02U C02J H3AA 120.3 . . ?
C02J C02K H4AA 119.9 . . ?
C02R C02K C02J 120.1(8) . . ?
C02R C02K H4AA 119.9 . . ?
C02S C02L H5AA 120.1 . . ?
C02S C02L C02U 119.9(8) . . ?
C02U C02L H5AA 120.1 . . ?
C02H C02M H02Z 119.9 . . ?
C02V C02M C02H 120.2(8) . . ?
C02V C02M H02Z 119.9 . . ?
C02O C02N H02 120.4 . . ?
C02W C02N H02 120.4 . . ?
C02W C02N C02O 119.1(8) . . ?
C02H C02O C02N 121.9(9) . . ?
C02H C02O H0AA 119.1 . . ?
C02N C02O H0AA 119.1 . . ?
F00C B02P F00D 111.2(6) . . ?
F00C B02P F00E 110.1(6) . . ?
F00C B02P F00H 111.2(7) . . ?
F00D B02P F00E 107.3(7) . . ?
F00D B02P F00H 108.1(6) . . ?
F00H B02P F00E 108.8(6) . . ?
F005 B02Q F008 108.6(6) . . ?
F00T B02Q F005 107.3(6) . . ?
F00T B02Q F008 106.6(6) . . ?
F00V B02Q F005 111.3(7) . . ?
F00V B02Q F008 109.9(6) . . ?
F00V B02Q F00T 112.9(7) . . ?
C02K C02R H6AA 119.8 . . ?
C02K C02R C02S 120.3(8) . . ?
C02S C02R H6AA 119.8 . . ?
C02L C02S C02R 120.0(8) . . ?
C02L C02S H7AA 120.0 . . ?
C02R C02S H7AA 120.0 . . ?
O00Q C02T H02S 109.5 . . ?
O00Q C02T H02T 109.5 . . ?
O00Q C02T H02U 109.5 . . ?
H02S C02T H02T 109.5 . . ?
H02S C02T H02U 109.5 . . ?
H02T C02T H02U 109.5 . . ?
C02J C02U H8AA 119.9 . . ?
C02L C02U C02J 120.2(8) . . ?
C02L C02U H8AA 119.9 . . ?
C02M C02V H1AA 120.5 . . ?
C02M C02V C02W 119.0(9) . . ?
C02W C02V H1AA 120.5 . . ?
C02N C02W C02V 120.5(8) . . ?
C02N C02W H2AA 119.8 . . ?
C02V C02W H2AA 119.8 . . ?
O00S C02X H02V 109.5 . . ?
O00S C02X H02W 109.5 . . ?
O00S C02X H02X 109.5 . . ?
H02V C02X H02W 109.5 . . ?
H02V C02X H02X 109.5 . . ?
H02W C02X H02X 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.680
_oxdiff_exptl_absorpt_empirical_full_min 0.408
####################################################################### 
# 
# 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_vb115a
_database_code_depnum_ccdc_archive 'CCDC 2160464'
_audit_update_record             
;
2022-03-21 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'tris(p-methoxyphenyl)Telluronium tetraflouroborate'
_chemical_formula_moiety         'C21 H21 O3 Te, B F4'
_chemical_formula_sum            'C21 H21 B F4 O3 Te'
_chemical_formula_weight         535.79
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2455(2)
_cell_length_b                   10.5162(2)
_cell_length_c                   10.9829(2)
_cell_angle_alpha                110.245(2)
_cell_angle_beta                 97.9550(10)
_cell_angle_gamma                104.2830(10)
_cell_volume                     1042.82(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12494
_cell_measurement_temperature    106(9)
_cell_measurement_theta_max      26.8880
_cell_measurement_theta_min      2.0430
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.384
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74448
_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.
;
_exptl_absorpt_special_details   ?
_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    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Direct evopuration'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15561
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.962
_diffrn_reflns_theta_min         2.039
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      106(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -20.00   0.50    3.00    --   16.22 -67.00  57.00   52
  2  ω    -10.00  42.00   0.50    3.00    --   16.22 -67.00  57.00  104
  3  ω     50.00  75.00   0.50    3.00    --   16.22 -15.00  60.00   50
  4  ω      0.00  55.00   0.50    3.00    --  -14.97  45.00  60.00  110
  5  ω    -37.00  21.00   0.50    3.00    --  -14.97 -94.00 150.00  116
  6  ω    -63.00  -6.00   0.50    3.00    --  -14.97 -67.00  57.00  114
  7  ω    -37.00  21.00   0.50    3.00    --  -14.97 -94.00  30.00  116
  8  ω    -36.00  17.00   0.50    3.00    --   16.22 -94.00  30.00  106
  9  ω    -63.00  28.00   0.50    3.00    --   16.22 -15.00  60.00  182
 10  ω    -65.00 -18.00   0.50    3.00    --  -14.97 125.00 -30.00   94
 11  ω    -43.00 -17.00   0.50    3.00    --  -14.97 125.00 -60.00   52
 12  ω    -44.00  55.00   0.50    3.00    --  -14.97  67.00-168.00  198
 13  ω    -31.00  20.00   0.50    3.00    --  -14.97 -94.00 -90.00  102
 14  ω     32.00  58.00   0.50    3.00    --   16.22-125.00 -90.00   52
 15  ω     -6.00  44.00   0.50    3.00    --   16.22 -94.00-120.00  100
 16  ω    -41.00  59.00   0.50    3.00    --  -14.97  30.00-180.00  200
 17  ω     45.00  85.00   0.50    3.00    --   16.22  67.00-168.00   80
 18  ω     20.00  51.00   0.50    3.00    --   16.22  45.00-180.00   62
 19  ω    -56.00  32.00   0.50    3.00    --   16.22 -30.00 -90.00  176
 20  ω    -85.00  -6.00   0.50    3.00    --  -14.97 -45.00-120.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0531131000
_diffrn_orient_matrix_UB_12      -0.0176722000
_diffrn_orient_matrix_UB_13      -0.0308879000
_diffrn_orient_matrix_UB_21      0.0161002000
_diffrn_orient_matrix_UB_22      -0.0318839000
_diffrn_orient_matrix_UB_23      0.0449844000
_diffrn_orient_matrix_UB_31      -0.0485007000
_diffrn_orient_matrix_UB_32      -0.0664586000
_diffrn_orient_matrix_UB_33      -0.0454542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4023
_reflns_number_total             4326
_reflns_odcompleteness_completeness 99.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+1.0127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C9(H9), C19(H19), C20(H20), C5(H5), C17(H17), C13(H13),
 C16(H16), C3(H3), C2(H2), C12(H12)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Te1 Te 0.16188(2) 0.23493(2) 0.24997(2) 0.02227(6) Uani 1 1 d . . . . .
F1 F 0.15090(17) -0.07026(17) 0.09588(17) 0.0358(4) Uani 1 1 d . . . . .
F2 F -0.0051(2) -0.28861(18) -0.03466(17) 0.0465(5) Uani 1 1 d . . . . .
F4 F 0.0775(2) -0.2358(2) 0.18252(19) 0.0550(6) Uani 1 1 d . . . . .
O3 O 0.1355(2) 0.81557(19) 0.64161(18) 0.0291(4) Uani 1 1 d . . . . .
O2 O 0.4697(2) 0.1060(2) 0.7005(2) 0.0362(5) Uani 1 1 d . . . . .
O1 O 0.6831(2) 0.3945(2) 0.0371(2) 0.0473(6) Uani 1 1 d . . . . .
F3 F -0.0680(2) -0.1277(2) 0.1202(3) 0.0752(8) Uani 1 1 d . . . . .
C8 C 0.2715(3) 0.1897(3) 0.3977(3) 0.0235(5) Uani 1 1 d . . . . .
C10 C 0.4857(3) 0.1989(3) 0.5278(3) 0.0254(6) Uani 1 1 d . . . . .
H10 H 0.581972 0.222429 0.546588 0.030 Uiso 1 1 calc R . . . .
C6 C 0.4123(3) 0.4403(3) 0.2188(3) 0.0280(6) Uani 1 1 d . . . . .
H6 H 0.386188 0.511058 0.278619 0.034 Uiso 1 1 calc R . . . .
C18 C 0.1565(3) 0.6950(3) 0.5600(3) 0.0235(6) Uani 1 1 d . . . . .
C9 C 0.4151(3) 0.2255(3) 0.4270(3) 0.0252(6) Uani 1 1 d . . . . .
H9 H 0.464492 0.267881 0.378578 0.030 Uiso 1 1 calc R . . . .
C19 C 0.2313(3) 0.6203(3) 0.6056(3) 0.0256(6) Uani 1 1 d . . . . .
H19 H 0.276113 0.655113 0.695692 0.031 Uiso 1 1 calc R . . . .
C1 C 0.3342(3) 0.2986(3) 0.1762(3) 0.0231(5) Uani 1 1 d . . . . .
C15 C 0.1716(3) 0.4409(3) 0.3817(3) 0.0225(5) Uani 1 1 d . . . . .
C20 C 0.2389(3) 0.4935(3) 0.5159(3) 0.0260(6) Uani 1 1 d . . . . .
H20 H 0.289562 0.443289 0.545969 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5298(3) 0.4778(3) 0.1727(3) 0.0303(6) Uani 1 1 d . . . . .
H5 H 0.581883 0.573400 0.200968 0.036 Uiso 1 1 calc R . . . .
C17 C 0.0942(3) 0.6457(3) 0.4243(3) 0.0266(6) Uani 1 1 d . . . . .
H17 H 0.048343 0.698804 0.393360 0.032 Uiso 1 1 calc R . . . .
C11 C 0.4113(3) 0.1367(3) 0.6006(3) 0.0280(6) Uani 1 1 d . . . . .
C13 C 0.1965(3) 0.1257(3) 0.4700(3) 0.0322(6) Uani 1 1 d . . . . .
H13 H 0.100102 0.100125 0.449768 0.039 Uiso 1 1 calc R . . . .
C4 C 0.5686(3) 0.3723(3) 0.0846(3) 0.0321(7) Uani 1 1 d . . . . .
C16 C 0.1002(3) 0.5182(3) 0.3353(3) 0.0265(6) Uani 1 1 d . . . . .
H16 H 0.056833 0.484220 0.244922 0.032 Uiso 1 1 calc R . . . .
C14 C 0.6188(3) 0.1464(3) 0.7359(3) 0.0356(7) Uani 1 1 d . . . . .
H14A H 0.650468 0.100891 0.658992 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.647899 0.116963 0.805895 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.657458 0.248223 0.766644 0.053 Uiso 1 1 calc GR . . . .
C3 C 0.4880(3) 0.2297(3) 0.0404(3) 0.0377(7) Uani 1 1 d . . . . .
H3 H 0.513397 0.158882 -0.020063 0.045 Uiso 1 1 calc R . . . .
C2 C 0.3713(3) 0.1925(3) 0.0852(3) 0.0319(6) Uani 1 1 d . . . . .
H2 H 0.317561 0.097152 0.054857 0.038 Uiso 1 1 calc R . . . .
C12 C 0.2665(3) 0.1007(3) 0.5712(3) 0.0349(7) Uani 1 1 d . . . . .
H12 H 0.217107 0.059659 0.620433 0.042 Uiso 1 1 calc R . . . .
C21 C 0.2134(3) 0.8789(3) 0.7792(3) 0.0343(7) Uani 1 1 d . . . . .
H21A H 0.310809 0.899019 0.782859 0.051 Uiso 1 1 calc GR . . . .
H21B H 0.186221 0.813854 0.821356 0.051 Uiso 1 1 calc GR . . . .
H21C H 0.195075 0.966151 0.825019 0.051 Uiso 1 1 calc GR . . . .
C7 C 0.7757(3) 0.5355(4) 0.0855(3) 0.0481(9) Uani 1 1 d . . . . .
H7A H 0.853933 0.535087 0.046427 0.072 Uiso 1 1 calc GR . . . .
H7B H 0.807265 0.571838 0.181118 0.072 Uiso 1 1 calc GR . . . .
H7C H 0.728755 0.595149 0.061612 0.072 Uiso 1 1 calc GR . . . .
B1 B 0.0385(3) -0.1799(3) 0.0932(3) 0.0297(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C8 2.101(3) . ?
Te1 C1 2.100(3) . ?
Te1 C15 2.117(3) . ?
F1 B1 1.403(4) . ?
F2 B1 1.394(4) . ?
F4 B1 1.369(4) . ?
O3 C18 1.364(3) . ?
O3 C21 1.439(3) . ?
O2 C11 1.350(3) . ?
O2 C14 1.437(3) . ?
O1 C4 1.350(3) . ?
O1 C7 1.414(4) . ?
F3 B1 1.360(4) . ?
C8 C9 1.386(4) . ?
C8 C13 1.399(4) . ?
C10 C9 1.386(4) . ?
C10 C11 1.390(4) . ?
C6 C1 1.380(4) . ?
C6 C5 1.391(4) . ?
C18 C19 1.385(4) . ?
C18 C17 1.391(4) . ?
C19 C20 1.385(4) . ?
C1 C2 1.390(4) . ?
C15 C20 1.385(4) . ?
C15 C16 1.390(4) . ?
C5 C4 1.380(4) . ?
C17 C16 1.381(4) . ?
C11 C12 1.398(4) . ?
C13 C12 1.375(4) . ?
C4 C3 1.393(4) . ?
C3 C2 1.375(4) . ?

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
C8 Te1 C15 94.95(10) . . ?
C1 Te1 C8 95.31(10) . . ?
C1 Te1 C15 97.45(10) . . ?
C18 O3 C21 117.0(2) . . ?
C11 O2 C14 117.0(2) . . ?
C4 O1 C7 118.3(3) . . ?
C9 C8 Te1 121.56(19) . . ?
C9 C8 C13 119.9(2) . . ?
C13 C8 Te1 118.5(2) . . ?
C9 C10 C11 119.4(3) . . ?
C1 C6 C5 120.3(3) . . ?
O3 C18 C19 123.7(2) . . ?
O3 C18 C17 116.1(2) . . ?
C19 C18 C17 120.1(2) . . ?
C10 C9 C8 120.6(2) . . ?
C18 C19 C20 119.5(2) . . ?
C6 C1 Te1 122.0(2) . . ?
C6 C1 C2 120.2(3) . . ?
C2 C1 Te1 117.80(19) . . ?
C20 C15 Te1 120.24(19) . . ?
C20 C15 C16 120.0(2) . . ?
C16 C15 Te1 119.50(19) . . ?
C19 C20 C15 120.4(2) . . ?
C4 C5 C6 119.6(3) . . ?
C16 C17 C18 120.3(2) . . ?
O2 C11 C10 124.2(3) . . ?
O2 C11 C12 115.8(2) . . ?
C10 C11 C12 120.0(3) . . ?
C12 C13 C8 119.5(3) . . ?
O1 C4 C5 125.2(3) . . ?
O1 C4 C3 115.1(3) . . ?
C5 C4 C3 119.7(3) . . ?
C17 C16 C15 119.6(2) . . ?
C2 C3 C4 120.7(3) . . ?
C3 C2 C1 119.4(3) . . ?
C13 C12 C11 120.5(3) . . ?
F2 B1 F1 108.6(3) . . ?
F4 B1 F1 110.7(2) . . ?
F4 B1 F2 108.2(2) . . ?
F3 B1 F1 109.2(2) . . ?
F3 B1 F2 108.9(3) . . ?
F3 B1 F4 111.2(3) . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on glass fiber tip '
_olex2_submission_original_sample_id Gnrg-Vb194
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.947
_oxdiff_exptl_absorpt_empirical_full_min 0.658
####################################################################### 
# 
# 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_vb584_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2160465'
_audit_update_record             
;
2022-03-21 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'symmetric tellurium tetraflouroborate'
_chemical_formula_moiety         'C21 H21 O3 Te, Cl O4'
_chemical_formula_sum            'C21 H21 Cl O7 Te'
_chemical_formula_weight         548.43
_chemical_melting_point          ?
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'
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3196(4)
_cell_length_b                   10.7682(5)
_cell_length_c                   11.1672(5)
_cell_angle_alpha                111.3980(10)
_cell_angle_beta                 96.8270(10)
_cell_angle_gamma                104.1250(10)
_cell_volume                     1090.36(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    285
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1229 before and 0.0442 after correction. The Ratio of minimum to maximum transmission is 0.8704. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_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    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_preparation       'diffusions method'
_exptl_crystal_recrystallization_method 'diffusion method mother liquor hexane'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            58169
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_min         2.939
_diffrn_ambient_temperature      284.87
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5940
_reflns_number_total             6644
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+0.3123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C5(H5), C6(H6), C11(H11), C17(H17), C12(H12), C8(H8),
 C16(H16), C3(H3), C2(H2), C9(H9)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Te1 Te 0.83768(2) 0.76291(2) 0.74651(2) 0.03644(4) Uani 1 1 d . . . . .
Cl1 Cl 0.95726(4) 1.18228(4) 0.90596(4) 0.04738(9) Uani 1 1 d . . . . .
O7 O 0.85816(15) 0.18127(14) 0.36246(13) 0.0536(3) Uani 1 1 d . . . . .
O5 O 0.54152(17) 0.8897(2) 0.30645(17) 0.0720(5) Uani 1 1 d . . . . .
C18 C 0.84032(17) 0.30355(17) 0.44172(16) 0.0398(3) Uani 1 1 d . . . . .
C15 C 0.82864(16) 0.55861(17) 0.61681(15) 0.0369(3) Uani 1 1 d . . . . .
C19 C 0.76920(19) 0.37728(19) 0.39719(17) 0.0456(4) Uani 1 1 d . . . . .
H19 H 0.724819 0.341243 0.308575 0.055 Uiso 1 1 calc R . . . .
O2 O 0.84225(18) 1.07551(17) 0.90438(19) 0.0733(4) Uani 1 1 d . . . . .
C7 C 0.73188(16) 0.80586(16) 0.60097(16) 0.0370(3) Uani 1 1 d . . . . .
C20 C 0.76398(19) 0.50484(19) 0.48446(17) 0.0458(4) Uani 1 1 d . . . . .
H20 H 0.716742 0.554857 0.454088 0.055 Uiso 1 1 calc R . . . .
C1 C 0.66602(16) 0.70427(17) 0.82128(15) 0.0383(3) Uani 1 1 d . . . . .
C5 C 0.4710(2) 0.5315(2) 0.8252(2) 0.0515(4) Uani 1 1 d . . . . .
H5 H 0.418908 0.438057 0.796825 0.062 Uiso 1 1 calc R . . . .
O6 O 0.31924(19) 0.6159(2) 0.96057(19) 0.0902(6) Uani 1 1 d . . . . .
C6 C 0.58745(19) 0.56617(19) 0.7787(2) 0.0501(4) Uani 1 1 d . . . . .
H6 H 0.612751 0.495596 0.718392 0.060 Uiso 1 1 calc R . . . .
C11 C 0.52260(17) 0.79658(19) 0.47256(17) 0.0444(4) Uani 1 1 d . . . . .
H11 H 0.427342 0.772812 0.453315 0.053 Uiso 1 1 calc R . . . .
C17 C 0.9004(2) 0.3544(2) 0.57541(18) 0.0503(4) Uani 1 1 d . . . . .
H17 H 0.943948 0.302203 0.606320 0.060 Uiso 1 1 calc R . . . .
C12 C 0.59013(17) 0.77023(19) 0.57085(17) 0.0437(4) Uani 1 1 d . . . . .
H12 H 0.539711 0.728105 0.617218 0.052 Uiso 1 1 calc R . . . .
O1 O 1.0087(2) 1.29031(19) 1.03530(17) 0.0900(6) Uani 1 1 d . . . . .
O4 O 0.9169(2) 1.2437(3) 0.8222(2) 0.1008(7) Uani 1 1 d . . . . .
C10 C 0.5975(2) 0.8584(2) 0.40307(18) 0.0476(4) Uani 1 1 d . . . . .
C8 C 0.80716(18) 0.8684(2) 0.5318(2) 0.0528(4) Uani 1 1 d . . . . .
H8 H 0.902503 0.893603 0.552184 0.063 Uiso 1 1 calc R . . . .
C4 C 0.4330(2) 0.6355(2) 0.91288(19) 0.0543(5) Uani 1 1 d . . . . .
C21 C 0.7820(2) 0.1162(2) 0.2276(2) 0.0615(5) Uani 1 1 d . . . . .
H21A H 0.799108 0.028968 0.183236 0.092 Uiso 1 1 calc GR . . . .
H21B H 0.810294 0.177239 0.184371 0.092 Uiso 1 1 calc GR . . . .
H21C H 0.685770 0.098972 0.225052 0.092 Uiso 1 1 calc GR . . . .
C16 C 0.8957(2) 0.4816(2) 0.66230(17) 0.0475(4) Uani 1 1 d . . . . .
H16 H 0.937394 0.515990 0.751447 0.057 Uiso 1 1 calc R . . . .
C3 C 0.5117(3) 0.7746(2) 0.9552(2) 0.0755(8) Uani 1 1 d . . . . .
H3 H 0.485271 0.845349 1.014032 0.091 Uiso 1 1 calc R . . . .
C2 C 0.6288(2) 0.8088(2) 0.9105(2) 0.0604(6) Uani 1 1 d . . . . .
H2 H 0.682337 0.902000 0.940709 0.072 Uiso 1 1 calc R . . . .
C9 C 0.7401(2) 0.8932(3) 0.4328(2) 0.0618(5) Uani 1 1 d . . . . .
H9 H 0.790490 0.933560 0.385242 0.074 Uiso 1 1 calc R . . . .
C14 C 0.3946(2) 0.8523(3) 0.2715(2) 0.0672(6) Uani 1 1 d . . . . .
H14A H 0.368198 0.885044 0.205964 0.101 Uiso 1 1 calc GR . . . .
H14B H 0.361899 0.894836 0.348591 0.101 Uiso 1 1 calc GR . . . .
H14C H 0.355538 0.752179 0.236598 0.101 Uiso 1 1 calc GR . . . .
O3 O 1.0602(3) 1.1240(3) 0.8687(4) 0.1454(12) Uani 1 1 d . . . . .
C13 C 0.2281(3) 0.4782(3) 0.9172(3) 0.0842(8) Uani 1 1 d . . . . .
H13A H 0.192016 0.440682 0.823507 0.126 Uiso 1 1 calc GR . . . .
H13B H 0.153989 0.480692 0.961546 0.126 Uiso 1 1 calc GR . . . .
H13C H 0.276487 0.419862 0.937039 0.126 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C15 2.1186(16) . ?
Te1 C7 2.1025(16) . ?
Te1 C1 2.1034(16) . ?
Cl1 O2 1.4300(16) . ?
Cl1 O1 1.4182(17) . ?
Cl1 O4 1.4061(18) . ?
Cl1 O3 1.392(2) . ?
O7 C18 1.363(2) . ?
O7 C21 1.433(2) . ?
O5 C10 1.350(2) . ?
O5 C14 1.435(3) . ?
C18 C19 1.379(2) . ?
C18 C17 1.390(2) . ?
C15 C20 1.385(2) . ?
C15 C16 1.388(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(3) . ?
C7 C12 1.384(2) . ?
C7 C8 1.386(2) . ?
C20 H20 0.9300 . ?
C1 C6 1.378(2) . ?
C1 C2 1.375(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(3) . ?
C5 C4 1.368(3) . ?
O6 C4 1.348(2) . ?
O6 C13 1.416(3) . ?
C6 H6 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.383(2) . ?
C11 C10 1.382(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.376(3) . ?
C12 H12 0.9300 . ?
C10 C9 1.393(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(3) . ?
C4 C3 1.387(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C16 H16 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.380(3) . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
C7 Te1 C15 95.20(6) . . ?
C7 Te1 C1 95.61(6) . . ?
C1 Te1 C15 97.47(6) . . ?
O1 Cl1 O2 109.86(12) . . ?
O4 Cl1 O2 110.22(12) . . ?
O4 Cl1 O1 107.24(14) . . ?
O3 Cl1 O2 109.09(15) . . ?
O3 Cl1 O1 108.82(18) . . ?
O3 Cl1 O4 111.6(2) . . ?
C18 O7 C21 117.10(15) . . ?
C10 O5 C14 117.58(18) . . ?
O7 C18 C19 124.35(15) . . ?
O7 C18 C17 115.89(15) . . ?
C19 C18 C17 119.76(16) . . ?
C20 C15 Te1 120.34(12) . . ?
C20 C15 C16 119.52(16) . . ?
C16 C15 Te1 120.00(12) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.91(16) . . ?
C20 C19 H19 120.0 . . ?
C12 C7 Te1 121.78(12) . . ?
C12 C7 C8 119.70(16) . . ?
C8 C7 Te1 118.50(12) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.42(16) . . ?
C19 C20 H20 119.8 . . ?
C6 C1 Te1 121.98(13) . . ?
C2 C1 Te1 118.14(12) . . ?
C2 C1 C6 119.81(16) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.66(17) . . ?
C4 O6 C13 119.2(2) . . ?
C1 C6 C5 120.57(17) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.64(16) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.29(16) . . ?
C16 C17 H17 119.9 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.74(16) . . ?
C11 C12 H12 119.6 . . ?
O5 C10 C11 124.20(17) . . ?
O5 C10 C9 116.24(17) . . ?
C11 C10 C9 119.55(17) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.67(17) . . ?
C9 C8 H8 120.2 . . ?
C5 C4 C3 119.80(18) . . ?
O6 C4 C5 125.25(18) . . ?
O6 C4 C3 114.9(2) . . ?
O7 C21 H21A 109.5 . . ?
O7 C21 H21B 109.5 . . ?
O7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.98(16) . . ?
C17 C16 H16 120.0 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3 119.8 . . ?
C1 C2 C3 119.69(18) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.68(18) . . ?
C8 C9 H9 119.7 . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O6 C13 H13A 109.5 . . ?
O6 C13 H13B 109.5 . . ?
O6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'ON FIBER TIP'
_olex2_submission_original_sample_id VB584
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_vb119
_database_code_depnum_ccdc_archive 'CCDC 2160463'
_audit_update_record             
;
2022-03-21 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'perchlorate macrocycle'
_chemical_formula_moiety         '2(C28 H28 O5 Te2), 4(Cl O4), 5(C3 H3)'
_chemical_formula_sum            'C71 H71 Cl4 O26 Te4'
_chemical_formula_weight         1992.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H56 Te4 Cl4 O26'
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'
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.14200(10)
_cell_length_b                   17.20420(10)
_cell_length_c                   26.0805(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.4190(10)
_cell_angle_gamma                90
_cell_volume                     7627.13(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    60868
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      26.9820
_cell_measurement_theta_min      2.0930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66136
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             3924
_exptl_crystal_preparation       
'silver perchlorate, organotellurium refluxion in benzene for 3 hours'
_exptl_crystal_recrystallization_method 'direct evopuration in a 5 ml voil'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            80531
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.937
_diffrn_reflns_theta_min         1.970
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -17.00   0.50   10.00    --   16.22 -44.00 -52.00   68
  2  ω    -44.00  -1.00   0.50   10.00    --  -14.97 -44.00 -52.00   86
  3  ω    -36.00  22.00   0.50   10.00    --  -14.97 -94.00 -60.00  116
  4  ω     42.00  68.00   0.50   10.00    --   16.22-125.00 -90.00   52
  5  ω      2.00  35.00   0.50   10.00    --   16.22 -30.00-150.00   66
  6  ω    -17.00   9.00   0.50   10.00    --  -14.97 -61.00 -90.00   52
  7  ω    -31.00  18.00   0.50   10.00    --  -14.97 -94.00-120.00   98
  8  ω     10.00  35.00   0.50   10.00    --   16.22-125.00 -90.00   50
  9  ω    -56.00  39.00   0.50   10.00    --   16.22 -30.00 -30.00  190
 10  ω    -69.00 -43.00   0.50   10.00    --  -14.97 -61.00 -90.00   52
 11  ω    -82.00 -57.00   0.50   10.00    --  -14.97 -44.00 -52.00   50
 12  ω    -54.00 -20.00   0.50   10.00    --   16.22 -30.00-150.00   68
 13  ω    -36.00 -11.00   0.50   10.00    --  -14.97 125.00 -60.00   50
 14  ω    -40.00 -10.00   0.50   10.00    --  -14.97 125.00   0.00   60
 15  ω    -66.00 -23.00   0.50   10.00    --  -14.97 125.00  60.00   86
 16  ω    -66.00 -11.00   0.50   10.00    --  -14.97 125.00  90.00  110
 17  ω    -36.00  54.00   0.50   10.00    --  -14.97  45.00 120.00  180
 18  ω     47.00  72.00   0.50   10.00    --   16.22  44.00  98.00   50
 19  ω     23.00  51.00   0.50   10.00    --  -14.97  44.00  98.00   56
 20  ω    -69.00 -43.00   0.50   10.00    --  -14.97 125.00 -30.00   52
 21  ω      7.00  32.00   0.50   10.00    --   16.22  44.00  98.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0333393000
_diffrn_orient_matrix_UB_12      0.0208888000
_diffrn_orient_matrix_UB_13      0.0059943000
_diffrn_orient_matrix_UB_21      -0.0104013000
_diffrn_orient_matrix_UB_22      0.0086773000
_diffrn_orient_matrix_UB_23      -0.0265891000
_diffrn_orient_matrix_UB_31      -0.0228147000
_diffrn_orient_matrix_UB_32      -0.0344704000
_diffrn_orient_matrix_UB_33      -0.0030989000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15185
_reflns_number_total             15871
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         15871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0126P)²+13.1810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C37(H37), C27(H27), C19(H19), C17(H17), C3(H3), C41(H41), C51(H51),
 C55(H55), C54(H54), C16(H16), C30(H30), C2(H2), C5(H5), C6(H6), C38(H38),
 C47(H47), C40(H40), C13(H13), C33(H33), C34(H34), C9(H9), C48(H48), C24(H24),
 C31(H31), C26(H26), C45(H45), C23(H23), C44(H44), C10(H10), C12(H12), C52(H52),
  C02A(H02A), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I),
 C02L(H02L), C02M(H02M), C02N(H02N), C02P(H02P), C02Q(H02Q), C02R(H02R),
 C02T(H02T), C02U(H02U), C02X(H02X)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C56(H56A,H56B,H56C), C28(H28A,H28B,H28C), C42(H42A,H42B,
 H42C), C35(H35A,H35B,H35C), C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C49(H49A,
 H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Te2 Te 0.26218(2) 0.44319(2) 0.78072(2) 0.01241(4) Uani 1 1 d . . . . .
Te3 Te 0.40585(2) 0.66798(2) 0.73626(2) 0.01285(4) Uani 1 1 d . . . . .
Te4 Te 0.22775(2) 0.76335(2) 0.70615(2) 0.01350(4) Uani 1 1 d . . . . .
Te1 Te 0.09214(2) 0.54334(2) 0.74310(2) 0.01448(4) Uani 1 1 d . . . . .
Cl4 Cl 0.22056(3) 0.57353(4) 0.63496(2) 0.01848(12) Uani 1 1 d . . . . .
Cl2 Cl 0.47100(3) 0.47347(3) 0.79790(2) 0.01867(12) Uani 1 1 d . . . . .
Cl1 Cl 0.00071(3) 0.74762(4) 0.69142(2) 0.01884(12) Uani 1 1 d . . . . .
Cl3 Cl 0.23179(4) 0.65766(4) 0.83766(3) 0.02813(15) Uani 1 1 d . . . . .
O2 O 0.34346(9) 0.75919(10) 0.71445(6) 0.0158(3) Uani 1 1 d . . . . .
O1 O 0.14745(9) 0.44722(9) 0.76405(6) 0.0147(3) Uani 1 1 d . . . . .
O11 O 0.21023(11) 0.57708(11) 0.83368(7) 0.0248(4) Uani 1 1 d . . . . .
O7 O 0.41379(10) 0.41091(11) 0.79631(7) 0.0229(4) Uani 1 1 d . . . . .
O21 O 0.27324(11) 0.12930(11) 0.66398(7) 0.0236(4) Uani 1 1 d . . . . .
O18 O 0.22376(12) 0.54389(12) 0.58434(7) 0.0278(4) Uani 1 1 d . . . . .
O6 O -0.05805(11) 0.78111(12) 0.71873(8) 0.0301(5) Uani 1 1 d . . . . .
O17 O 0.15145(11) 0.62067(11) 0.63660(8) 0.0277(4) Uani 1 1 d . . . . .
O25 O 0.23648(12) 1.06586(11) 0.83777(8) 0.0311(5) Uani 1 1 d . . . . .
O22 O 0.26389(10) 0.31683(11) 1.00345(7) 0.0221(4) Uani 1 1 d . . . . .
O16 O 0.28866(11) 0.62169(12) 0.65084(7) 0.0286(4) Uani 1 1 d . . . . .
O12 O 0.28515(11) 0.67621(13) 0.80117(8) 0.0334(5) Uani 1 1 d . . . . .
O8 O 0.44660(13) 0.53512(11) 0.82915(8) 0.0320(5) Uani 1 1 d . . . . .
O24 O 0.59479(11) 0.85452(12) 0.91482(7) 0.0270(4) Uani 1 1 d . . . . .
O4 O 0.07318(11) 0.79149(13) 0.70318(8) 0.0322(5) Uani 1 1 d . . . . .
O23 O 0.61498(11) 0.71213(11) 0.55991(7) 0.0251(4) Uani 1 1 d . . . . .
O15 O 0.21836(13) 0.50987(12) 0.67100(7) 0.0304(5) Uani 1 1 d . . . . .
O9 O 0.54549(11) 0.44300(12) 0.81935(10) 0.0428(6) Uani 1 1 d . . . . .
O19 O -0.14080(13) 0.36823(13) 0.58033(8) 0.0375(5) Uani 1 1 d . . . . .
O26 O 0.21267(12) 0.92936(13) 0.49385(7) 0.0317(5) Uani 1 1 d . . . . .
O20 O -0.08860(12) 0.52168(12) 0.93539(8) 0.0301(5) Uani 1 1 d . . . . .
O3 O 0.01234(14) 0.66874(13) 0.70749(11) 0.0490(6) Uani 1 1 d . . . . .
O10 O 0.47382(15) 0.50196(14) 0.74677(9) 0.0494(7) Uani 1 1 d . . . . .
C36 C 0.47342(13) 0.72945(14) 0.79515(9) 0.0150(5) Uani 1 1 d . . . . .
O5 O -0.02394(14) 0.75064(16) 0.63750(8) 0.0472(6) Uani 1 1 d . . . . .
C1 C 0.01308(13) 0.48564(15) 0.68804(10) 0.0168(5) Uani 1 1 d . . . . .
C20 C 0.21918(14) 0.32396(15) 0.69657(10) 0.0189(5) Uani 1 1 d . . . . .
H20 H 0.188108 0.364201 0.681409 0.023 Uiso 1 1 calc R . . . .
C22 C 0.26262(13) 0.40305(14) 0.85608(9) 0.0140(5) Uani 1 1 d . . . . .
C50 C 0.23293(14) 0.86804(15) 0.74777(9) 0.0168(5) Uani 1 1 d . . . . .
C37 C 0.46552(14) 0.71270(15) 0.84667(9) 0.0175(5) Uani 1 1 d . . . . .
H37 H 0.432340 0.672919 0.854588 0.021 Uiso 1 1 calc R . . . .
C8 C 0.02657(14) 0.53742(15) 0.80601(10) 0.0177(5) Uani 1 1 d . . . . .
C29 C 0.47869(14) 0.68331(15) 0.67813(9) 0.0157(5) Uani 1 1 d . . . . .
C27 C 0.31526(14) 0.43491(15) 0.89532(9) 0.0172(5) Uani 1 1 d . . . . .
H27 H 0.349010 0.474570 0.888017 0.021 Uiso 1 1 calc R . . . .
C19 C 0.22384(15) 0.25457(15) 0.67073(10) 0.0208(5) Uani 1 1 d . . . . .
H19 H 0.195697 0.247883 0.638086 0.025 Uiso 1 1 calc R . . . .
C18 C 0.27060(14) 0.19445(15) 0.69340(10) 0.0182(5) Uani 1 1 d . . . . .
C17 C 0.31110(14) 0.20316(15) 0.74267(10) 0.0180(5) Uani 1 1 d . . . . .
H17 H 0.341216 0.162483 0.758125 0.022 Uiso 1 1 calc R . . . .
C3 C -0.07409(15) 0.37918(16) 0.66371(10) 0.0230(6) Uani 1 1 d . . . . .
H3 H -0.097744 0.332995 0.671979 0.028 Uiso 1 1 calc R . . . .
C43 C 0.22156(14) 0.81641(14) 0.63375(9) 0.0166(5) Uani 1 1 d . . . . .
C41 C 0.52214(14) 0.78926(16) 0.78336(10) 0.0198(5) Uani 1 1 d . . . . .
H41 H 0.527153 0.800191 0.749013 0.024 Uiso 1 1 calc R . . . .
C51 C 0.27880(17) 0.87234(16) 0.79598(11) 0.0265(6) Uani 1 1 d . . . . .
H51 H 0.309183 0.830102 0.808711 0.032 Uiso 1 1 calc R . . . .
C55 C 0.18722(14) 0.93097(15) 0.72918(10) 0.0190(5) Uani 1 1 d . . . . .
H55 H 0.156525 0.927866 0.697125 0.023 Uiso 1 1 calc R . . . .
C54 C 0.18711(14) 0.99848(15) 0.75817(10) 0.0204(5) Uani 1 1 d . . . . .
H54 H 0.156540 1.040678 0.745593 0.024 Uiso 1 1 calc R . . . .
C39 C 0.55660(14) 0.81589(15) 0.87359(10) 0.0191(5) Uani 1 1 d . . . . .
C15 C 0.26144(14) 0.33349(14) 0.74568(9) 0.0159(5) Uani 1 1 d . . . . .
C16 C 0.30635(14) 0.27316(15) 0.76880(9) 0.0169(5) Uani 1 1 d . . . . .
H16 H 0.333375 0.279397 0.801822 0.020 Uiso 1 1 calc R . . . .
C30 C 0.52519(14) 0.62148(15) 0.66573(9) 0.0180(5) Uani 1 1 d . . . . .
H30 H 0.524413 0.574755 0.683589 0.022 Uiso 1 1 calc R . . . .
C2 C -0.02265(15) 0.41659(15) 0.70049(10) 0.0197(5) Uani 1 1 d . . . . .
H2 H -0.011734 0.395848 0.733571 0.024 Uiso 1 1 calc R . . . .
C5 C -0.05613(16) 0.47965(17) 0.60164(11) 0.0265(6) Uani 1 1 d . . . . .
H5 H -0.067917 0.500910 0.568762 0.032 Uiso 1 1 calc R . . . .
C6 C -0.00349(15) 0.51707(16) 0.63878(10) 0.0224(6) Uani 1 1 d . . . . .
H6 H 0.020547 0.563090 0.630594 0.027 Uiso 1 1 calc R . . . .
C38 C 0.50719(15) 0.75548(16) 0.88562(10) 0.0208(5) Uani 1 1 d . . . . .
H38 H 0.502536 0.744264 0.919977 0.025 Uiso 1 1 calc R . . . .
C47 C 0.27278(15) 0.90785(16) 0.57766(10) 0.0218(5) Uani 1 1 d . . . . .
H47 H 0.310371 0.944484 0.571500 0.026 Uiso 1 1 calc R . . . .
C40 C 0.56351(15) 0.83296(16) 0.82253(10) 0.0214(5) Uani 1 1 d . . . . .
H40 H 0.595703 0.873514 0.814514 0.026 Uiso 1 1 calc R . . . .
C4 C -0.09097(15) 0.41018(17) 0.61408(11) 0.0250(6) Uani 1 1 d . . . . .
C13 C -0.01250(15) 0.60259(16) 0.82102(11) 0.0241(6) Uani 1 1 d . . . . .
H13 H -0.011737 0.648606 0.802382 0.029 Uiso 1 1 calc R . . . .
C53 C 0.23276(15) 1.00283(16) 0.80601(11) 0.0231(6) Uani 1 1 d . . . . .
C21 C 0.33431(16) 0.07441(16) 0.67947(11) 0.0257(6) Uani 1 1 d . . . . .
H21A H 0.334215 0.034931 0.653450 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.325520 0.050914 0.711617 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.384229 0.100508 0.683757 0.039 Uiso 1 1 calc GR . . . .
C33 C 0.52623(15) 0.76097(15) 0.61241(10) 0.0193(5) Uani 1 1 d . . . . .
H33 H 0.527069 0.807777 0.594651 0.023 Uiso 1 1 calc R . . . .
C34 C 0.47927(14) 0.75329(15) 0.65129(9) 0.0181(5) Uani 1 1 d . . . . .
H34 H 0.448178 0.794595 0.659536 0.022 Uiso 1 1 calc R . . . .
C9 C 0.02633(15) 0.46887(15) 0.83443(10) 0.0206(5) Uani 1 1 d . . . . .
H9 H 0.052943 0.425359 0.824579 0.025 Uiso 1 1 calc R . . . .
C48 C 0.27707(14) 0.87263(15) 0.62531(10) 0.0188(5) Uani 1 1 d . . . . .
H48 H 0.316609 0.886192 0.651629 0.023 Uiso 1 1 calc R . . . .
C25 C 0.26538(14) 0.34946(15) 0.95588(9) 0.0170(5) Uani 1 1 d . . . . .
C24 C 0.21005(14) 0.32022(15) 0.91691(10) 0.0187(5) Uani 1 1 d . . . . .
H24 H 0.173725 0.283309 0.924701 0.022 Uiso 1 1 calc R . . . .
C31 C 0.57269(14) 0.62935(15) 0.62679(10) 0.0190(5) Uani 1 1 d . . . . .
H31 H 0.604488 0.588376 0.618933 0.023 Uiso 1 1 calc R . . . .
C32 C 0.57244(14) 0.69899(15) 0.59956(9) 0.0180(5) Uani 1 1 d . . . . .
C26 C 0.31743(14) 0.40746(15) 0.94549(9) 0.0184(5) Uani 1 1 d . . . . .
H26 H 0.353363 0.427692 0.971891 0.022 Uiso 1 1 calc R . . . .
C45 C 0.15794(16) 0.83225(17) 0.54676(10) 0.0251(6) Uani 1 1 d . . . . .
H45 H 0.118429 0.818738 0.520409 0.030 Uiso 1 1 calc R . . . .
C23 C 0.20904(14) 0.34596(15) 0.86670(9) 0.0176(5) Uani 1 1 d . . . . .
H23 H 0.173185 0.325579 0.840315 0.021 Uiso 1 1 calc R . . . .
C44 C 0.16263(15) 0.79570(16) 0.59455(10) 0.0203(5) Uani 1 1 d . . . . .
H44 H 0.126385 0.757453 0.600254 0.024 Uiso 1 1 calc R . . . .
C10 C -0.01333(15) 0.46542(16) 0.87720(10) 0.0218(5) Uani 1 1 d . . . . .
H10 H -0.013664 0.419507 0.895993 0.026 Uiso 1 1 calc R . . . .
C12 C -0.05253(16) 0.59902(17) 0.86369(11) 0.0260(6) Uani 1 1 d . . . . .
H12 H -0.079411 0.642435 0.873422 0.031 Uiso 1 1 calc R . . . .
C52 C 0.27864(18) 0.93966(17) 0.82451(12) 0.0321(7) Uani 1 1 d . . . . .
H52 H 0.309538 0.942934 0.856479 0.038 Uiso 1 1 calc R . . . .
C56 C 0.17946(17) 1.12577(16) 0.82532(12) 0.0300(6) Uani 1 1 d . . . . .
H56A H 0.186387 1.148236 0.792516 0.045 Uiso 1 1 calc GR . . . .
H56B H 0.186097 1.165223 0.851547 0.045 Uiso 1 1 calc GR . . . .
H56C H 0.127568 1.104094 0.823517 0.045 Uiso 1 1 calc GR . . . .
C46 C 0.21237(16) 0.88895(16) 0.53852(10) 0.0228(6) Uani 1 1 d . . . . .
C02A C 0.48034(18) 0.54894(19) 0.95850(12) 0.0362(8) Uani 1 1 d . . . . .
H02A H 0.466906 0.581966 0.930525 0.043 Uiso 1 1 calc R . . . .
O14 O 0.16139(17) 0.70164(15) 0.82235(17) 0.0959(14) Uani 1 1 d . . . . .
C11 C -0.05269(15) 0.53040(16) 0.89217(10) 0.0223(6) Uani 1 1 d . . . . .
C28 C 0.32702(17) 0.33571(19) 1.04264(10) 0.0308(7) Uani 1 1 d . . . . .
H28A H 0.376170 0.322596 1.030878 0.046 Uiso 1 1 calc GR . . . .
H28B H 0.321396 0.306870 1.073462 0.046 Uiso 1 1 calc GR . . . .
H28C H 0.325974 0.390359 1.049955 0.046 Uiso 1 1 calc GR . . . .
C02E C 0.38549(16) 0.87237(18) 1.04711(11) 0.0281(6) Uani 1 1 d . . . . .
H02E H 0.393300 0.889574 1.081192 0.034 Uiso 1 1 calc R . . . .
C02F C 0.34535(16) 0.80399(19) 1.03488(11) 0.0298(6) Uani 1 1 d . . . . .
H02F H 0.327197 0.774623 1.060837 0.036 Uiso 1 1 calc R . . . .
C02G C -0.06548(18) 0.6777(2) 0.42274(12) 0.0375(8) Uani 1 1 d . . . . .
H02G H -0.057750 0.682968 0.388263 0.045 Uiso 1 1 calc R . . . .
C02H C 0.33206(18) 0.77906(19) 0.98421(12) 0.0331(7) Uani 1 1 d . . . . .
H02H H 0.304812 0.733054 0.975985 0.040 Uiso 1 1 calc R . . . .
C02I C 0.35926(19) 0.8225(2) 0.94588(12) 0.0395(8) Uani 1 1 d . . . . .
H02I H 0.349704 0.806118 0.911659 0.047 Uiso 1 1 calc R . . . .
C42 C 0.64517(18) 0.91722(18) 0.90443(11) 0.0314(7) Uani 1 1 d . . . . .
H42A H 0.615056 0.955895 0.884022 0.047 Uiso 1 1 calc GR . . . .
H42B H 0.685977 0.897998 0.885831 0.047 Uiso 1 1 calc GR . . . .
H42C H 0.668314 0.939869 0.936463 0.047 Uiso 1 1 calc GR . . . .
C35 C 0.66033(17) 0.64951(18) 0.54355(11) 0.0297(6) Uani 1 1 d . . . . .
H35A H 0.687818 0.666653 0.515779 0.045 Uiso 1 1 calc GR . . . .
H35B H 0.626084 0.607183 0.531873 0.045 Uiso 1 1 calc GR . . . .
H35C H 0.697639 0.632535 0.571980 0.045 Uiso 1 1 calc GR . . . .
C02L C 0.47749(17) 0.5179(2) 1.04769(12) 0.0350(7) Uani 1 1 d . . . . .
H02L H 0.462228 0.529856 1.079708 0.042 Uiso 1 1 calc R . . . .
C02M C 0.45801(18) 0.56699(19) 1.00604(13) 0.0366(7) Uani 1 1 d . . . . .
H02M H 0.429793 0.612265 1.010079 0.044 Uiso 1 1 calc R . . . .
C02N C -0.1317(2) 0.6180(2) 0.48706(13) 0.0398(8) Uani 1 1 d . . . . .
H02N H -0.169154 0.583150 0.496048 0.048 Uiso 1 1 calc R . . . .
O13 O 0.2670(3) 0.6747(2) 0.88666(10) 0.129(2) Uani 1 1 d . . . . .
C02P C -0.12044(19) 0.62579(19) 0.43672(12) 0.0364(7) Uani 1 1 d . . . . .
H02P H -0.149918 0.595974 0.411514 0.044 Uiso 1 1 calc R . . . .
C02Q C 0.41400(17) 0.9152(2) 1.00905(12) 0.0336(7) Uani 1 1 d . . . . .
H02Q H 0.442070 0.960700 1.017464 0.040 Uiso 1 1 calc R . . . .
C02R C 0.40076(19) 0.8903(2) 0.95814(12) 0.0405(8) Uani 1 1 d . . . . .
H02R H 0.419736 0.919235 0.932261 0.049 Uiso 1 1 calc R . . . .
C7 C -0.1592(2) 0.3974(2) 0.52844(13) 0.0529(11) Uani 1 1 d . . . . .
H7A H -0.191020 0.360212 0.507821 0.079 Uiso 1 1 calc GR . . . .
H7B H -0.111304 0.406017 0.513797 0.079 Uiso 1 1 calc GR . . . .
H7C H -0.187400 0.445529 0.529106 0.079 Uiso 1 1 calc GR . . . .
C02T C -0.08792(19) 0.66161(19) 0.52514(12) 0.0355(7) Uani 1 1 d . . . . .
H02T H -0.095444 0.655588 0.559599 0.043 Uiso 1 1 calc R . . . .
C02U C -0.0344(2) 0.7128(2) 0.51203(13) 0.0415(8) Uani 1 1 d . . . . .
H02U H -0.005300 0.742440 0.537519 0.050 Uiso 1 1 calc R . . . .
C14 C -0.1349(2) 0.5848(2) 0.95033(13) 0.0399(8) Uani 1 1 d . . . . .
H14A H -0.174372 0.598093 0.922162 0.060 Uiso 1 1 calc GR . . . .
H14B H -0.101605 0.629016 0.959121 0.060 Uiso 1 1 calc GR . . . .
H14C H -0.159761 0.569864 0.979755 0.060 Uiso 1 1 calc GR . . . .
C49 C 0.14639(19) 0.9192(2) 0.45455(11) 0.0417(8) Uani 1 1 d . . . . .
H49A H 0.151442 0.953544 0.426146 0.063 Uiso 1 1 calc GR . . . .
H49B H 0.098749 0.930925 0.468694 0.063 Uiso 1 1 calc GR . . . .
H49C H 0.144775 0.866393 0.442583 0.063 Uiso 1 1 calc GR . . . .
C02X C -0.0222(2) 0.7216(2) 0.46049(13) 0.0445(9) Uani 1 1 d . . . . .
H02X H 0.014934 0.756864 0.451626 0.053 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te2 O1 1.9598(16) . ?
Te2 C22 2.082(2) . ?
Te2 C15 2.096(2) . ?
Te3 O2 1.9424(16) . ?
Te3 C36 2.088(2) . ?
Te3 C29 2.101(2) . ?
Te4 O2 1.9685(16) . ?
Te4 C50 2.099(2) . ?
Te4 C43 2.088(2) . ?
Te1 O1 1.9489(16) . ?
Te1 C1 2.093(2) . ?
Te1 C8 2.108(2) . ?
Cl4 O18 1.4230(19) . ?
Cl4 O17 1.4408(19) . ?
Cl4 O16 1.4477(19) . ?
Cl4 O15 1.447(2) . ?
Cl2 O7 1.4531(18) . ?
Cl2 O8 1.433(2) . ?
Cl2 O9 1.426(2) . ?
Cl2 O10 1.427(2) . ?
Cl1 O6 1.4279(19) . ?
Cl1 O4 1.452(2) . ?
Cl1 O3 1.427(2) . ?
Cl1 O5 1.416(2) . ?
Cl3 O11 1.4350(19) . ?
Cl3 O12 1.4385(19) . ?
Cl3 O14 1.437(3) . ?
Cl3 O13 1.373(3) . ?
O21 C18 1.362(3) . ?
O21 C21 1.429(3) . ?
O25 C53 1.361(3) . ?
O25 C56 1.429(3) . ?
O22 C25 1.365(3) . ?
O22 C28 1.427(3) . ?
O24 C39 1.358(3) . ?
O24 C42 1.429(3) . ?
O23 C32 1.359(3) . ?
O23 C35 1.426(3) . ?
O19 C4 1.353(3) . ?
O19 C7 1.440(4) . ?
O26 C46 1.357(3) . ?
O26 C49 1.439(4) . ?
O20 C11 1.361(3) . ?
O20 C14 1.429(4) . ?
C36 C37 1.398(3) . ?
C36 C41 1.385(3) . ?
C1 C2 1.394(4) . ?
C1 C6 1.389(4) . ?
C20 C19 1.378(4) . ?
C20 C15 1.397(3) . ?
C22 C27 1.387(3) . ?
C22 C23 1.397(3) . ?
C50 C51 1.396(3) . ?
C50 C55 1.387(3) . ?
C37 C38 1.377(4) . ?
C8 C13 1.388(4) . ?
C8 C9 1.393(4) . ?
C29 C30 1.392(3) . ?
C29 C34 1.393(3) . ?
C27 C26 1.387(3) . ?
C19 C18 1.393(4) . ?
C18 C17 1.387(3) . ?
C17 C16 1.391(3) . ?
C3 C2 1.376(4) . ?
C3 C4 1.395(4) . ?
C43 C48 1.394(3) . ?
C43 C44 1.388(3) . ?
C41 C40 1.387(4) . ?
C51 C52 1.377(4) . ?
C55 C54 1.386(4) . ?
C54 C53 1.387(4) . ?
C39 C38 1.402(4) . ?
C39 C40 1.383(4) . ?
C15 C16 1.383(3) . ?
C30 C31 1.388(3) . ?
C5 C6 1.393(4) . ?
C5 C4 1.393(4) . ?
C47 C48 1.376(4) . ?
C47 C46 1.395(4) . ?
C13 C12 1.382(4) . ?
C53 C52 1.391(4) . ?
C33 C34 1.380(3) . ?
C33 C32 1.395(4) . ?
C9 C10 1.380(4) . ?
C25 C24 1.392(3) . ?
C25 C26 1.388(4) . ?
C24 C23 1.380(3) . ?
C31 C32 1.392(4) . ?
C45 C44 1.389(4) . ?
C45 C46 1.386(4) . ?
C10 C11 1.388(4) . ?
C12 C11 1.395(4) . ?
C02A C02L 1.378(5) 3_667 ?
C02A C02M 1.379(5) . ?
C02E C02F 1.379(4) . ?
C02E C02Q 1.376(4) . ?
C02F C02H 1.380(4) . ?
C02G C02P 1.381(5) . ?
C02G C02X 1.379(5) . ?
C02H C02I 1.376(5) . ?
C02I C02R 1.383(5) . ?
C02L C02M 1.383(4) . ?
C02N C02P 1.358(5) . ?
C02N C02T 1.386(5) . ?
C02Q C02R 1.386(4) . ?
C02T C02U 1.348(5) . ?
C02U C02X 1.395(5) . ?

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
O1 Te2 C22 95.88(8) . . ?
O1 Te2 C15 89.18(8) . . ?
C22 Te2 C15 96.44(9) . . ?
O2 Te3 C36 92.20(8) . . ?
O2 Te3 C29 92.48(8) . . ?
C36 Te3 C29 98.18(9) . . ?
O2 Te4 C50 89.98(8) . . ?
O2 Te4 C43 92.76(8) . . ?
C43 Te4 C50 94.95(10) . . ?
O1 Te1 C1 92.20(8) . . ?
O1 Te1 C8 91.70(9) . . ?
C1 Te1 C8 98.51(9) . . ?
O18 Cl4 O17 111.08(12) . . ?
O18 Cl4 O16 110.14(12) . . ?
O18 Cl4 O15 109.80(12) . . ?
O17 Cl4 O16 107.76(12) . . ?
O17 Cl4 O15 108.44(12) . . ?
O15 Cl4 O16 109.57(12) . . ?
O8 Cl2 O7 108.60(12) . . ?
O9 Cl2 O7 107.80(11) . . ?
O9 Cl2 O8 111.18(14) . . ?
O9 Cl2 O10 110.87(15) . . ?
O10 Cl2 O7 109.39(15) . . ?
O10 Cl2 O8 108.96(13) . . ?
O6 Cl1 O4 108.93(12) . . ?
O3 Cl1 O6 108.55(14) . . ?
O3 Cl1 O4 110.43(14) . . ?
O5 Cl1 O6 109.96(14) . . ?
O5 Cl1 O4 109.15(14) . . ?
O5 Cl1 O3 109.81(17) . . ?
O11 Cl3 O12 110.25(13) . . ?
O11 Cl3 O14 106.83(15) . . ?
O14 Cl3 O12 106.40(16) . . ?
O13 Cl3 O11 110.58(18) . . ?
O13 Cl3 O12 109.14(18) . . ?
O13 Cl3 O14 113.5(3) . . ?
Te3 O2 Te4 124.78(9) . . ?
Te1 O1 Te2 122.02(8) . . ?
C18 O21 C21 117.4(2) . . ?
C53 O25 C56 117.3(2) . . ?
C25 O22 C28 117.1(2) . . ?
C39 O24 C42 117.4(2) . . ?
C32 O23 C35 118.0(2) . . ?
C4 O19 C7 117.9(2) . . ?
C46 O26 C49 117.3(2) . . ?
C11 O20 C14 117.9(2) . . ?
C37 C36 Te3 119.29(18) . . ?
C41 C36 Te3 120.41(18) . . ?
C41 C36 C37 120.2(2) . . ?
C2 C1 Te1 120.62(18) . . ?
C6 C1 Te1 119.13(18) . . ?
C6 C1 C2 120.3(2) . . ?
C19 C20 C15 119.6(2) . . ?
C27 C22 Te2 119.22(18) . . ?
C27 C22 C23 120.9(2) . . ?
C23 C22 Te2 119.87(17) . . ?
C51 C50 Te4 119.50(19) . . ?
C55 C50 Te4 120.33(18) . . ?
C55 C50 C51 120.0(2) . . ?
C38 C37 C36 119.6(2) . . ?
C13 C8 Te1 120.38(19) . . ?
C13 C8 C9 119.9(2) . . ?
C9 C8 Te1 119.59(18) . . ?
C30 C29 Te3 118.88(18) . . ?
C30 C29 C34 120.1(2) . . ?
C34 C29 Te3 120.96(18) . . ?
C22 C27 C26 119.8(2) . . ?
C20 C19 C18 120.2(2) . . ?
O21 C18 C19 115.5(2) . . ?
O21 C18 C17 124.2(2) . . ?
C17 C18 C19 120.3(2) . . ?
C18 C17 C16 119.5(2) . . ?
C2 C3 C4 120.4(2) . . ?
C48 C43 Te4 119.36(18) . . ?
C44 C43 Te4 120.08(19) . . ?
C44 C43 C48 120.6(2) . . ?
C36 C41 C40 120.3(2) . . ?
C52 C51 C50 119.4(3) . . ?
C54 C55 C50 120.3(2) . . ?
C55 C54 C53 119.7(2) . . ?
O24 C39 C38 115.4(2) . . ?
O24 C39 C40 124.5(2) . . ?
C40 C39 C38 120.1(2) . . ?
C20 C15 Te2 118.59(18) . . ?
C16 C15 Te2 120.91(18) . . ?
C16 C15 C20 120.3(2) . . ?
C15 C16 C17 120.0(2) . . ?
C31 C30 C29 120.2(2) . . ?
C3 C2 C1 119.8(2) . . ?
C4 C5 C6 119.5(2) . . ?
C1 C6 C5 120.0(2) . . ?
C37 C38 C39 120.1(2) . . ?
C48 C47 C46 120.4(2) . . ?
C39 C40 C41 119.6(2) . . ?
O19 C4 C3 116.0(2) . . ?
O19 C4 C5 124.0(2) . . ?
C5 C4 C3 120.0(2) . . ?
C12 C13 C8 119.9(3) . . ?
O25 C53 C54 124.6(2) . . ?
O25 C53 C52 115.6(2) . . ?
C54 C53 C52 119.9(2) . . ?
C34 C33 C32 120.4(2) . . ?
C33 C34 C29 119.6(2) . . ?
C10 C9 C8 120.1(2) . . ?
C47 C48 C43 119.4(2) . . ?
O22 C25 C24 115.1(2) . . ?
O22 C25 C26 124.1(2) . . ?
C26 C25 C24 120.8(2) . . ?
C23 C24 C25 120.0(2) . . ?
C30 C31 C32 119.6(2) . . ?
O23 C32 C33 115.6(2) . . ?
O23 C32 C31 124.4(2) . . ?
C31 C32 C33 120.0(2) . . ?
C27 C26 C25 119.3(2) . . ?
C46 C45 C44 119.7(2) . . ?
C24 C23 C22 119.1(2) . . ?
C43 C44 C45 119.8(2) . . ?
C9 C10 C11 120.1(3) . . ?
C13 C12 C11 120.1(3) . . ?
C51 C52 C53 120.7(3) . . ?
O26 C46 C47 115.1(2) . . ?
O26 C46 C45 124.8(3) . . ?
C45 C46 C47 120.1(2) . . ?
C02L C02A C02M 120.2(3) 3_667 . ?
O20 C11 C10 115.6(2) . . ?
O20 C11 C12 124.5(2) . . ?
C10 C11 C12 119.8(2) . . ?
C02Q C02E C02F 120.2(3) . . ?
C02E C02F C02H 120.2(3) . . ?
C02X C02G C02P 119.2(3) . . ?
C02I C02H C02F 119.8(3) . . ?
C02H C02I C02R 120.2(3) . . ?
C02A C02L C02M 119.7(3) 3_667 . ?
C02A C02M C02L 120.1(3) . . ?
C02P C02N C02T 120.5(3) . . ?
C02N C02P C02G 120.4(3) . . ?
C02E C02Q C02R 119.8(3) . . ?
C02I C02R C02Q 119.9(3) . . ?
C02U C02T C02N 119.7(3) . . ?
C02T C02U C02X 120.5(3) . . ?
C02G C02X C02U 119.7(3) . . ?

_olex2_exptl_crystal_mounting_method 
'crystal mounted with the gum on glass fiber tip at room temparature'
_olex2_submission_original_sample_id gnrg-vb119
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.786
