#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:30:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180042 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/36/7033650.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7033650
loop_
_publ_author_name
'Srungavruksham, Nagarjuna Kumar'
'Baskar, Viswanathan'
_publ_section_title
;
 Te4Se2O6 macrocycle stabilizing triangular planar and tetrahedral anions.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4554
_journal_page_last               4559
_journal_paper_doi               10.1039/c4dt03911d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C86 H84 B2 F8 O14 Se2 Te4'
_chemical_formula_sum            'C86 H84 B2 F8 O14 Se2 Te4'
_chemical_formula_weight         2183.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-30 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                71.2340(10)
_cell_angle_beta                 70.0790(10)
_cell_angle_gamma                82.4160(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1225(9)
_cell_length_b                   14.7726(11)
_cell_length_c                   15.9277(12)
_cell_measurement_reflns_used    6801
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.62
_cell_volume                     2538.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25469
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_T_max  0.7747
_exptl_absorpt_correction_T_min  0.5136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   brukarsadbas
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0259P)²+1.4695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                8845
_reflns_number_total             9431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03911d2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033648--7033650.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7033650
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C7 C 0.4168(3) 0.1035(2) 0.1191(3) 0.0635(10) Uani 1 1 d .
H7A H 0.3688 0.1609 0.1162 0.095 Uiso 1 1 calc R
H7B H 0.3680 0.0495 0.1388 0.095 Uiso 1 1 calc R
H7C H 0.4723 0.1078 0.0583 0.095 Uiso 1 1 calc R
C35 C 0.3677(2) 0.30622(17) 0.66825(15) 0.0321(5) Uani 1 1 d .
H35 H 0.3972 0.3676 0.6437 0.039 Uiso 1 1 calc R
C36 C 0.4443(2) 0.22781(18) 0.66654(17) 0.0357(5) Uani 1 1 d .
H36 H 0.5249 0.2366 0.6411 0.043 Uiso 1 1 calc R
C40 C 0.2484(2) 0.29376(18) 0.70596(17) 0.0384(6) Uani 1 1 d .
H40 H 0.1976 0.3466 0.7073 0.046 Uiso 1 1 calc R
C37 C 0.4011(2) 0.13749(18) 0.70231(19) 0.0447(6) Uani 1 1 d .
H37 H 0.4523 0.0847 0.7019 0.054 Uiso 1 1 calc R
C38 C 0.2811(3) 0.1248(2) 0.7392(2) 0.0559(8) Uani 1 1 d .
H38 H 0.2515 0.0636 0.7625 0.067 Uiso 1 1 calc R
C39 C 0.2048(2) 0.2038(2) 0.7414(2) 0.0511(7) Uani 1 1 d .
H39 H 0.1242 0.1953 0.7670 0.061 Uiso 1 1 calc R
O1 O 0.93088(11) 0.30503(9) 0.16961(9) 0.0192(3) Uani 1 1 d .
C23 C 1.0398(2) 0.10969(17) 0.15844(16) 0.0391(6) Uani 1 1 d .
H23 H 0.9986 0.1254 0.2131 0.047 Uiso 1 1 calc R
Te2 Te 1.095899(10) 0.321178(8) 0.082136(8) 0.01614(4) Uani 1 1 d .
Te1 Te 0.812789(10) 0.404442(8) 0.135269(8) 0.01695(4) Uani 1 1 d .
Se1 Se 0.656722(15) 0.620138(13) 0.114592(13) 0.01744(5) Uani 1 1 d .
O6 O 0.61397(13) 0.41918(11) 0.54674(10) 0.0292(3) Uani 1 1 d .
C1 C 0.69749(16) 0.30172(14) 0.15044(14) 0.0203(4) Uani 1 1 d .
C22 C 1.09802(16) 0.17958(13) 0.07924(13) 0.0181(4) Uani 1 1 d .
C15 C 1.15577(17) 0.29430(13) 0.19806(14) 0.0202(4) Uani 1 1 d .
O4 O 1.25624(15) 0.23820(12) 0.43368(11) 0.0372(4) Uani 1 1 d .
C8 C 0.74735(16) 0.40727(13) 0.27478(13) 0.0180(4) Uani 1 1 d .
C13 C 0.62733(17) 0.40817(15) 0.32102(14) 0.0231(4) Uani 1 1 d .
H13 H 0.5749 0.4061 0.2905 0.028 Uiso 1 1 calc R
C12 C 0.58543(17) 0.41205(15) 0.41198(14) 0.0250(4) Uani 1 1 d .
H12 H 0.5051 0.4126 0.4428 0.030 Uiso 1 1 calc R
C11 C 0.66428(17) 0.41508(14) 0.45736(14) 0.0219(4) Uani 1 1 d .
C20 C 1.26355(18) 0.32514(15) 0.18763(15) 0.0265(4) Uani 1 1 d .
H20 H 1.3117 0.3575 0.1286 0.032 Uiso 1 1 calc R
C10 C 0.78360(18) 0.41470(16) 0.41151(14) 0.0266(4) Uani 1 1 d .
H10 H 0.8360 0.4171 0.4419 0.032 Uiso 1 1 calc R
C9 C 0.82531(17) 0.41069(14) 0.32020(14) 0.0226(4) Uani 1 1 d .
H9 H 0.9057 0.4103 0.2894 0.027 Uiso 1 1 calc R
C2 C 0.68602(19) 0.21607(15) 0.22203(15) 0.0271(4) Uani 1 1 d .
H2 H 0.7285 0.2049 0.2634 0.033 Uiso 1 1 calc R
C19 C 1.30059(19) 0.30791(16) 0.26543(16) 0.0289(5) Uani 1 1 d .
H19 H 1.3732 0.3289 0.2582 0.035 Uiso 1 1 calc R
O7 O 0.47826(17) 0.09201(12) 0.18447(15) 0.0511(5) Uani 1 1 d .
O5 O 1.09868(17) -0.10092(11) 0.08147(14) 0.0470(5) Uani 1 1 d .
C16 C 1.08290(19) 0.24781(15) 0.28697(15) 0.0277(5) Uani 1 1 d .
H16 H 1.0092 0.2286 0.2946 0.033 Uiso 1 1 calc R
C25 C 1.1019(2) -0.00699(15) 0.07532(18) 0.0321(5) Uani 1 1 d .
C18 C 1.2296(2) 0.25993(15) 0.35272(16) 0.0289(5) Uani 1 1 d .
C27 C 1.1550(2) 0.15574(17) -0.00164(16) 0.0346(5) Uani 1 1 d .
H27 H 1.1927 0.2028 -0.0557 0.042 Uiso 1 1 calc R
C6 C 0.63502(18) 0.31780(15) 0.08863(15) 0.0251(4) Uani 1 1 d .
H6 H 0.6430 0.3752 0.0408 0.030 Uiso 1 1 calc R
C4 C 0.5488(2) 0.16438(16) 0.16890(18) 0.0341(5) Uani 1 1 d .
C17 C 1.1199(2) 0.23019(16) 0.36358(16) 0.0322(5) Uani 1 1 d .
H17 H 1.0715 0.1983 0.4228 0.039 Uiso 1 1 calc R
C5 C 0.5610(2) 0.24979(16) 0.09700(17) 0.0314(5) Uani 1 1 d .
H5 H 0.5196 0.2610 0.0549 0.038 Uiso 1 1 calc R
C21 C 1.3619(2) 0.27438(19) 0.42902(18) 0.0420(6) Uani 1 1 d .
H21A H 1.4279 0.2463 0.3910 0.063 Uiso 1 1 calc R
H21B H 1.3673 0.2586 0.4909 0.063 Uiso 1 1 calc R
H21C H 1.3619 0.3426 0.4021 0.063 Uiso 1 1 calc R
C14 C 0.6899(2) 0.4238(2) 0.59619(17) 0.0451(7) Uani 1 1 d .
H14A H 0.7403 0.3678 0.6012 0.068 Uiso 1 1 calc R
H14B H 0.6441 0.4271 0.6576 0.068 Uiso 1 1 calc R
H14C H 0.7368 0.4797 0.5631 0.068 Uiso 1 1 calc R
C3 C 0.6118(2) 0.14779(16) 0.23169(17) 0.0339(5) Uani 1 1 d .
H3 H 0.6036 0.0907 0.2799 0.041 Uiso 1 1 calc R
C24 C 1.0423(3) 0.01671(17) 0.15692(18) 0.0465(7) Uani 1 1 d .
H24 H 1.0039 -0.0303 0.2108 0.056 Uiso 1 1 calc R
C28 C 1.1551(2) -0.1275(2) -0.0022(3) 0.0571(8) Uani 1 1 d .
H28A H 1.1162 -0.0956 -0.0476 0.086 Uiso 1 1 calc R
H28B H 1.1513 -0.1955 0.0116 0.086 Uiso 1 1 calc R
H28C H 1.2357 -0.1093 -0.0267 0.086 Uiso 1 1 calc R
C26 C 1.1573(2) 0.06220(18) -0.00395(19) 0.0401(6) Uani 1 1 d .
H26 H 1.1963 0.0469 -0.0592 0.048 Uiso 1 1 calc R
F1 F 0.89365(10) 0.59874(9) 0.13060(8) 0.0291(3) Uani 1 1 d .
F4 F 1.01915(10) 0.62863(10) 0.19537(9) 0.0346(3) Uani 1 1 d .
O2 O 0.65390(11) 0.50562(9) 0.11445(10) 0.0218(3) Uani 1 1 d .
O3 O 1.29358(11) 0.31504(10) 0.00050(9) 0.0230(3) Uani 1 1 d .
F3 F 1.05548(12) 0.50343(9) 0.13613(10) 0.0400(3) Uani 1 1 d .
C34 C 0.41390(17) 0.58701(15) 0.14583(13) 0.0216(4) Uani 1 1 d .
H34 H 0.4399 0.5264 0.1405 0.026 Uiso 1 1 calc R
C29 C 0.49205(16) 0.65272(14) 0.13665(14) 0.0214(4) Uani 1 1 d .
B1 B 1.01144(18) 0.59681(15) 0.12575(15) 0.0186(4) Uani 1 1 d .
C30 C 0.45577(19) 0.74299(17) 0.14540(19) 0.0366(6) Uani 1 1 d .
H30 H 0.5093 0.7854 0.1408 0.044 Uiso 1 1 calc R
C32 C 0.25840(19) 0.70410(18) 0.1700(2) 0.0406(6) Uani 1 1 d .
H32 H 0.1795 0.7218 0.1806 0.049 Uiso 1 1 calc R
C31 C 0.3379(2) 0.76885(18) 0.1612(2) 0.0506(7) Uani 1 1 d .
H31 H 0.3120 0.8297 0.1658 0.061 Uiso 1 1 calc R
F2 F 1.07435(10) 0.65446(9) 0.03819(8) 0.0288(3) Uani 1 1 d .
C33 C 0.29592(18) 0.61351(16) 0.16313(15) 0.0282(5) Uani 1 1 d .
H33 H 0.2420 0.5702 0.1701 0.034 Uiso 1 1 calc R
C42 C 0.0500(2) 0.4792(2) 0.41622(17) 0.0409(6) Uani 1 1 d .
H42 H 0.0837 0.4648 0.3600 0.049 Uiso 1 1 calc R
C43 C 0.0508(2) 0.41153(19) 0.49906(19) 0.0421(6) Uani 1 1 d .
H43 H 0.0854 0.3516 0.4984 0.051 Uiso 1 1 calc R
C41 C -0.0008(2) 0.56815(19) 0.41692(18) 0.0418(6) Uani 1 1 d .
H41 H -0.0015 0.6142 0.3612 0.050 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
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
O7 C7 H7A 109.5 . .
O7 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O7 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C40 C35 C36 120.4(2) . .
C40 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C37 C36 C35 119.9(2) . .
C37 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
C39 C40 C35 120.0(2) . .
C39 C40 H40 120.0 . .
C35 C40 H40 120.0 . .
C36 C37 C38 119.8(2) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
C37 C38 C39 120.0(3) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C40 C39 C38 119.9(2) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
Te1 O1 Te2 116.86(6) . .
C24 C23 C22 120.3(2) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
O1 Te2 C22 89.40(6) . .
O1 Te2 C15 89.14(7) . .
C22 Te2 C15 98.67(7) . .
O1 Te2 O3 169.65(5) . .
C22 Te2 O3 84.37(6) . .
C15 Te2 O3 83.66(6) . .
O1 Te1 C1 92.46(6) . .
O1 Te1 C8 88.99(6) . .
C1 Te1 C8 96.13(7) . .
O1 Te1 O2 171.26(5) . .
C1 Te1 O2 81.39(6) . .
C8 Te1 O2 85.52(6) . .
O2 Se1 O3 105.16(7) . 2_765
O2 Se1 C29 98.74(7) . .
O3 Se1 C29 97.98(7) 2_765 .
C11 O6 C14 117.56(16) . .
C6 C1 C2 119.85(18) . .
C6 C1 Te1 120.52(15) . .
C2 C1 Te1 119.62(14) . .
C27 C22 C23 119.05(19) . .
C27 C22 Te2 120.67(15) . .
C23 C22 Te2 120.27(15) . .
C20 C15 C16 119.61(18) . .
C20 C15 Te2 121.19(15) . .
C16 C15 Te2 119.15(14) . .
C18 O4 C21 117.59(18) . .
C9 C8 C13 119.77(17) . .
C9 C8 Te1 119.30(13) . .
C13 C8 Te1 120.92(14) . .
C12 C13 C8 120.35(18) . .
C12 C13 H13 119.8 . .
C8 C13 H13 119.8 . .
C13 C12 C11 119.59(18) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
O6 C11 C10 124.79(18) . .
O6 C11 C12 114.95(17) . .
C10 C11 C12 120.25(18) . .
C15 C20 C19 120.2(2) . .
C15 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C11 C10 C9 119.97(19) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C9 C8 120.07(18) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C3 C2 C1 119.99(19) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C18 C19 C20 119.9(2) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C4 O7 C7 117.3(2) . .
C25 O5 C28 117.1(2) . .
C17 C16 C15 120.1(2) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
O5 C25 C26 124.8(2) . .
O5 C25 C24 115.4(2) . .
C26 C25 C24 119.8(2) . .
O4 C18 C19 125.5(2) . .
O4 C18 C17 114.7(2) . .
C19 C18 C17 119.88(19) . .
C22 C27 C26 121.0(2) . .
C22 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C5 C6 C1 120.8(2) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
O7 C4 C5 124.8(2) . .
O7 C4 C3 115.2(2) . .
C5 C4 C3 120.0(2) . .
C16 C17 C18 120.2(2) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C6 C5 C4 119.4(2) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
O4 C21 H21A 109.5 . .
O4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O6 C14 H14A 109.5 . .
O6 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O6 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C2 C3 C4 119.9(2) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C23 C24 C25 120.2(2) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
O5 C28 H28A 109.5 . .
O5 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O5 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C26 C27 119.6(2) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
Se1 O2 Te1 118.00(7) . .
Se1 O3 Te2 119.24(7) 2_765 .
C29 C34 C33 118.64(19) . .
C29 C34 H34 120.7 . .
C33 C34 H34 120.7 . .
C30 C29 C34 122.00(18) . .
C30 C29 Se1 117.08(15) . .
C34 C29 Se1 120.89(15) . .
F4 B1 F3 110.25(17) . .
F4 B1 F2 110.93(17) . .
F3 B1 F2 108.81(16) . .
F4 B1 F1 109.42(16) . .
F3 B1 F1 108.74(16) . .
F2 B1 F1 108.65(16) . .
C29 C30 C31 118.6(2) . .
C29 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
C33 C32 C31 120.4(2) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C30 C31 C32 120.2(2) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C32 C33 C34 120.2(2) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C43 C42 C41 119.9(2) . .
C43 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
C42 C43 C41 120.6(3) . 2_566
C42 C43 H43 119.7 . .
C41 C43 H43 119.7 2_566 .
C42 C41 C43 119.5(2) . 2_566
C42 C41 H41 120.2 . .
C43 C41 H41 120.2 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C7 O7 1.433(3) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C35 C40 1.376(3) .
C35 C36 1.387(3) .
C35 H35 0.9300 .
C36 C37 1.368(4) .
C36 H36 0.9300 .
C40 C39 1.365(4) .
C40 H40 0.9300 .
C37 C38 1.384(4) .
C37 H37 0.9300 .
C38 C39 1.392(4) .
C38 H38 0.9300 .
C39 H39 0.9300 .
O1 Te1 1.9917(13) .
O1 Te2 2.0032(12) .
C23 C24 1.378(3) .
C23 C22 1.380(3) .
C23 H23 0.9300 .
Te2 C22 2.1037(18) .
Te2 C15 2.1117(19) .
Te2 O3 2.3102(13) .
Te1 C1 2.0996(19) .
Te1 C8 2.1021(18) .
Te1 O2 2.3260(13) .
Se1 O2 1.6974(13) .
Se1 O3 1.7061(13) 2_765
Se1 C29 1.9280(19) .
O6 C11 1.363(2) .
O6 C14 1.421(3) .
C1 C6 1.382(3) .
C1 C2 1.389(3) .
C22 C27 1.372(3) .
C15 C20 1.379(3) .
C15 C16 1.393(3) .
O4 C18 1.364(3) .
O4 C21 1.422(3) .
C8 C9 1.386(3) .
C8 C13 1.389(3) .
C13 C12 1.380(3) .
C13 H13 0.9300 .
C12 C11 1.393(3) .
C12 H12 0.9300 .
C11 C10 1.381(3) .
C20 C19 1.396(3) .
C20 H20 0.9300 .
C10 C9 1.386(3) .
C10 H10 0.9300 .
C9 H9 0.9300 .
C2 C3 1.377(3) .
C2 H2 0.9300 .
C19 C18 1.374(3) .
C19 H19 0.9300 .
O7 C4 1.365(3) .
O5 C25 1.364(3) .
O5 C28 1.429(4) .
C16 C17 1.377(3) .
C16 H16 0.9300 .
C25 C26 1.365(3) .
C25 C24 1.386(4) .
C18 C17 1.393(3) .
C27 C26 1.390(3) .
C27 H27 0.9300 .
C6 C5 1.379(3) .
C6 H6 0.9300 .
C4 C5 1.389(3) .
C4 C3 1.399(3) .
C17 H17 0.9300 .
C5 H5 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C3 H3 0.9300 .
C24 H24 0.9300 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C26 H26 0.9300 .
F1 B1 1.400(2) .
F4 B1 1.370(2) .
O3 Se1 1.7060(13) 2_765
F3 B1 1.391(2) .
C34 C29 1.385(3) .
C34 C33 1.388(3) .
C34 H34 0.9300 .
C29 C30 1.383(3) .
B1 F2 1.391(2) .
C30 C31 1.387(3) .
C30 H30 0.9300 .
C32 C33 1.382(3) .
C32 C31 1.388(3) .
C32 H32 0.9300 .
C31 H31 0.9300 .
C33 H33 0.9300 .
C42 C43 1.378(4) .
C42 C41 1.378(4) .
C42 H42 0.9300 .
C43 C41 1.381(4) 2_566
C43 H43 0.9300 .
C41 C43 1.381(4) 2_566
C41 H41 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.038 0.000 0.500 533.7 118.3
2 0.410 1.029 -0.045 20.8 -0.4
3 0.433 0.458 0.036 6.9 -0.5
4 0.590 0.971 0.046 21.5 -0.5
5 0.570 0.544 0.962 7.1 -0.5
