#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:33:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/53/4025308.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_4025308
loop_
_publ_author_name
'Dennis H. Evans'
'Nadine E. Gruhn'
'Jin Jin'
'Bo Li'
'Edward Lorance'
'Noriko Okumura'
'Norma A. Macías-Ruvalcaba'
'Uzma I. Zakai'
'Shao-Zhong Zhang'
'Eric Block'
'Richard S. Glass'
_publ_section_title
;
 Electrochemical and Chemical Oxidation of Dithia-, Diselena-, Ditellura-,
 Selenathia-, and Tellurathiamesocycles and Stability of the Oxidized
 Species
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1997
_journal_page_last               2009
_journal_paper_doi               10.1021/jo9026484
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety
'[(Se (CH2)6 S)2 ((C6F5)3BOH)2]((C6F5)3BOH2)2'
_chemical_formula_sum            'C84 H30 B4 F60 O4 S2 Se2'
_chemical_formula_weight         2508.36
_chemical_melting_point          ?
_chemical_name_systematic
; 
 1,1'-Bis-5-thio-1-selenocanium Bis(B-hydroxy-tris[pentafluorophenyl)boron 
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.8930(10)
_cell_angle_beta                 93.1830(10)
_cell_angle_gamma                93.9430(10)
_cell_formula_units_Z            1
_cell_length_a                   12.5471(7)
_cell_length_b                   12.9889(7)
_cell_length_c                   14.0208(7)
_cell_measurement_reflns_used    8938
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.20
_cell_volume                     2196.7(2)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide ω exposures'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18751
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.9484
_exptl_absorpt_correction_T_min  0.7326
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1226
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       na
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         9378
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0697P)²+0.8289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                7294
_reflns_number_total             9378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9026484_si_002.cif
_cod_data_source_block           ([(1d)2]2+[HOB(C6F5)3-]2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4025308
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.00979(3) 0.05548(2) 0.43343(2) 0.03483(10) Uani 1 1 d . . .
S1 S 0.03244(8) 0.14343(6) 0.27006(7) 0.0465(2) Uani 1 1 d . . .
O1 O 0.51383(15) 0.36124(15) 0.19070(14) 0.0273(4) Uani 1 1 d D . .
H1O H 0.490(3) 0.3071(17) 0.1474(19) 0.041 Uiso 1 1 d D . .
O2 O 0.36692(15) 0.45032(15) 0.26875(14) 0.0251(4) Uani 1 1 d D . .
H2O H 0.4192(18) 0.419(2) 0.243(2) 0.038 Uiso 1 1 d D . .
H3O H 0.338(2) 0.409(2) 0.297(2) 0.038 Uiso 1 1 d D . .
B1 B 0.2966(2) 0.5088(2) 0.2113(2) 0.0223(6) Uani 1 1 d . . .
B2 B 0.6170(2) 0.3540(2) 0.2480(2) 0.0239(6) Uani 1 1 d . . .
C1 C 0.1438(3) -0.0065(3) 0.3882(2) 0.0396(7) Uani 1 1 d . . .
H1A H 0.2052 0.0407 0.4268 0.047 Uiso 1 1 calc R . .
H1B H 0.1457 -0.0766 0.4036 0.047 Uiso 1 1 calc R . .
C2 C 0.1590(3) -0.0221(3) 0.2797(2) 0.0422(8) Uani 1 1 d . . .
H2A H 0.1014 -0.0745 0.2407 0.051 Uiso 1 1 calc R . .
H2B H 0.2282 -0.0527 0.2652 0.051 Uiso 1 1 calc R . .
C3 C 0.1575(3) 0.0801(3) 0.2464(3) 0.0520(9) Uani 1 1 d . . .
H3A H 0.1674 0.0637 0.1746 0.062 Uiso 1 1 calc R . .
H3B H 0.2182 0.1308 0.2816 0.062 Uiso 1 1 calc R . .
C4 C -0.0672(3) 0.0413(3) 0.1979(2) 0.0456(8) Uani 1 1 d . . .
H4A H -0.1038 0.0683 0.1459 0.055 Uiso 1 1 calc R . .
H4B H -0.0317 -0.0227 0.1649 0.055 Uiso 1 1 calc R . .
C5 C -0.1492(3) 0.0109(3) 0.2641(2) 0.0414(8) Uani 1 1 d . . .
H5A H -0.1831 0.0759 0.2978 0.050 Uiso 1 1 calc R . .
H5B H -0.2061 -0.0400 0.2223 0.050 Uiso 1 1 calc R . .
C6 C -0.1025(2) -0.0392(2) 0.3418(2) 0.0350(7) Uani 1 1 d . . .
H6A H -0.0718 -0.1060 0.3082 0.042 Uiso 1 1 calc R . .
H6B H -0.1608 -0.0583 0.3805 0.042 Uiso 1 1 calc R . .
C7 C 0.6480(2) 0.4781(2) 0.3127(2) 0.0246(5) Uani 1 1 d . . .
C8 C 0.6826(2) 0.5553(2) 0.2666(2) 0.0273(6) Uani 1 1 d . . .
C9 C 0.7105(2) 0.6612(2) 0.3153(2) 0.0347(7) Uani 1 1 d . . .
C10 C 0.7007(2) 0.6948(2) 0.4150(2) 0.0362(7) Uani 1 1 d . . .
C11 C 0.6632(3) 0.6231(2) 0.4649(2) 0.0349(7) Uani 1 1 d . . .
C12 C 0.6378(2) 0.5171(2) 0.4136(2) 0.0295(6) Uani 1 1 d . . .
C13 C 0.6058(2) 0.2684(2) 0.31630(19) 0.0232(5) Uani 1 1 d . . .
C14 C 0.5175(2) 0.1987(2) 0.3174(2) 0.0290(6) Uani 1 1 d . . .
C15 C 0.5153(2) 0.1242(2) 0.3721(2) 0.0342(7) Uani 1 1 d . . .
C16 C 0.6047(2) 0.1166(2) 0.4300(2) 0.0314(6) Uani 1 1 d . . .
C17 C 0.6941(2) 0.1845(2) 0.4324(2) 0.0277(6) Uani 1 1 d . . .
C18 C 0.6934(2) 0.2573(2) 0.3768(2) 0.0262(6) Uani 1 1 d . . .
C19 C 0.7040(2) 0.3041(2) 0.1675(2) 0.0266(6) Uani 1 1 d . . .
C20 C 0.6730(2) 0.2137(2) 0.0915(2) 0.0342(7) Uani 1 1 d . . .
C21 C 0.7397(3) 0.1641(3) 0.0219(2) 0.0414(8) Uani 1 1 d . . .
C22 C 0.8454(3) 0.2035(3) 0.0298(2) 0.0421(8) Uani 1 1 d . . .
C23 C 0.8820(2) 0.2909(3) 0.1048(2) 0.0348(7) Uani 1 1 d . . .
C24 C 0.8114(2) 0.3395(2) 0.1709(2) 0.0291(6) Uani 1 1 d . . .
C25 C 0.3798(2) 0.6070(2) 0.1993(2) 0.0254(6) Uani 1 1 d . . .
C26 C 0.4240(2) 0.6167(2) 0.1135(2) 0.0331(7) Uani 1 1 d . . .
C27 C 0.4977(3) 0.7001(3) 0.1099(2) 0.0404(8) Uani 1 1 d . . .
C28 C 0.5297(3) 0.7784(3) 0.1937(3) 0.0440(8) Uani 1 1 d . . .
C29 C 0.4915(3) 0.7712(2) 0.2821(3) 0.0403(7) Uani 1 1 d . . .
C30 C 0.4188(2) 0.6866(2) 0.2831(2) 0.0332(6) Uani 1 1 d . . .
C31 C 0.1949(2) 0.5462(2) 0.27717(19) 0.0251(6) Uani 1 1 d . . .
C32 C 0.1377(2) 0.4725(2) 0.3157(2) 0.0281(6) Uani 1 1 d . . .
C33 C 0.0472(2) 0.4912(3) 0.3663(2) 0.0331(7) Uani 1 1 d . . .
C34 C 0.0077(2) 0.5888(3) 0.3794(2) 0.0373(7) Uani 1 1 d . . .
C35 C 0.0593(2) 0.6647(2) 0.3430(2) 0.0347(7) Uani 1 1 d . . .
C36 C 0.1506(2) 0.6436(2) 0.2931(2) 0.0302(6) Uani 1 1 d . . .
C37 C 0.2409(2) 0.4303(2) 0.10622(19) 0.0237(5) Uani 1 1 d . . .
C38 C 0.1798(2) 0.4728(2) 0.0424(2) 0.0273(6) Uani 1 1 d . . .
C39 C 0.1230(2) 0.4131(2) -0.0435(2) 0.0310(6) Uani 1 1 d . . .
C40 C 0.1258(2) 0.3037(3) -0.0693(2) 0.0326(7) Uani 1 1 d . . .
C41 C 0.1845(2) 0.2572(2) -0.0094(2) 0.0309(6) Uani 1 1 d . . .
C42 C 0.2398(2) 0.3200(2) 0.0763(2) 0.0270(6) Uani 1 1 d . . .
F8 F 0.69119(14) 0.52829(13) 0.16788(12) 0.0354(4) Uani 1 1 d . . .
F9 F 0.74781(16) 0.73135(14) 0.26634(15) 0.0482(5) Uani 1 1 d . . .
F10 F 0.72972(18) 0.79756(15) 0.46431(15) 0.0557(5) Uani 1 1 d . . .
F11 F 0.65169(17) 0.65684(15) 0.56270(13) 0.0483(5) Uani 1 1 d . . .
F12 F 0.60299(15) 0.45266(14) 0.46888(12) 0.0400(4) Uani 1 1 d . . .
F14 F 0.42564(13) 0.20006(15) 0.26210(13) 0.0399(4) Uani 1 1 d . . .
F15 F 0.42584(16) 0.05955(17) 0.36866(16) 0.0550(6) Uani 1 1 d . . .
F16 F 0.60718(16) 0.04474(15) 0.48321(14) 0.0474(5) Uani 1 1 d . . .
F17 F 0.78399(14) 0.17776(14) 0.48852(13) 0.0385(4) Uani 1 1 d . . .
F18 F 0.78485(13) 0.32115(14) 0.38267(13) 0.0380(4) Uani 1 1 d . . .
F20 F 0.57080(14) 0.16825(14) 0.08223(14) 0.0422(4) Uani 1 1 d . . .
F21 F 0.70341(19) 0.07725(17) -0.05166(16) 0.0659(6) Uani 1 1 d . . .
F22 F 0.91292(18) 0.15390(18) -0.03547(16) 0.0642(6) Uani 1 1 d . . .
F23 F 0.98566(14) 0.32793(16) 0.11471(15) 0.0490(5) Uani 1 1 d . . .
F24 F 0.85345(13) 0.42558(14) 0.24191(12) 0.0350(4) Uani 1 1 d . . .
F26 F 0.39695(15) 0.54379(16) 0.02688(12) 0.0459(5) Uani 1 1 d . . .
F27 F 0.53906(16) 0.70372(19) 0.02411(15) 0.0595(6) Uani 1 1 d . . .
F28 F 0.60029(18) 0.86035(17) 0.19136(19) 0.0648(6) Uani 1 1 d . . .
F29 F 0.52564(18) 0.84480(16) 0.36645(17) 0.0628(6) Uani 1 1 d . . .
F30 F 0.38573(15) 0.68418(15) 0.37267(13) 0.0436(5) Uani 1 1 d . . .
F32 F 0.17151(13) 0.37246(13) 0.30241(13) 0.0349(4) Uani 1 1 d . . .
F33 F -0.00311(14) 0.41394(16) 0.39896(14) 0.0459(5) Uani 1 1 d . . .
F34 F -0.08248(15) 0.61011(19) 0.42591(15) 0.0551(6) Uani 1 1 d . . .
F35 F 0.02080(15) 0.76216(15) 0.35658(14) 0.0497(5) Uani 1 1 d . . .
F36 F 0.19551(15) 0.72440(13) 0.26028(14) 0.0412(4) Uani 1 1 d . . .
F38 F 0.17353(14) 0.57977(13) 0.06448(13) 0.0362(4) Uani 1 1 d . . .
F39 F 0.06543(15) 0.45988(16) -0.10111(13) 0.0445(5) Uani 1 1 d . . .
F40 F 0.06954(15) 0.24345(15) -0.15168(13) 0.0454(5) Uani 1 1 d . . .
F41 F 0.18605(16) 0.14987(14) -0.03294(14) 0.0471(5) Uani 1 1 d . . .
F42 F 0.29477(14) 0.26566(13) 0.13088(13) 0.0363(4) Uani 1 1 d . . .
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'
S S 0.1246 0.1234 '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'
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
C6 Se1 C1 103.26(13) . . ?
C6 Se1 Se1 92.16(9) . 2_556 ?
C1 Se1 Se1 93.45(10) . 2_556 ?
C4 S1 C3 102.62(18) . . ?
B2 O1 H1O 117(2) . . ?
B1 O2 H2O 121(2) . . ?
B1 O2 H3O 119(2) . . ?
H2O O2 H3O 105(3) . . ?
O2 B1 C25 102.5(2) . . ?
O2 B1 C31 107.5(2) . . ?
C25 B1 C31 115.0(2) . . ?
O2 B1 C37 112.8(2) . . ?
C25 B1 C37 114.8(2) . . ?
C31 B1 C37 104.4(2) . . ?
O1 B2 C7 102.8(2) . . ?
O1 B2 C13 113.3(2) . . ?
C7 B2 C13 113.6(2) . . ?
O1 B2 C19 108.0(2) . . ?
C7 B2 C19 115.2(2) . . ?
C13 B2 C19 104.1(2) . . ?
C2 C1 Se1 115.5(2) . . ?
C2 C1 H1A 108.4 . . ?
Se1 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
Se1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 C3 113.7(3) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 S1 112.4(2) . . ?
C2 C3 H3A 109.1 . . ?
S1 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
S1 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 S1 110.4(2) . . ?
C5 C4 H4A 109.6 . . ?
S1 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
S1 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 113.8(3) . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 Se1 113.3(2) . . ?
C5 C6 H6A 108.9 . . ?
Se1 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
Se1 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C12 114.1(2) . . ?
C8 C7 B2 120.4(2) . . ?
C12 C7 B2 125.4(2) . . ?
F8 C8 C9 116.1(3) . . ?
F8 C8 C7 119.8(2) . . ?
C9 C8 C7 124.2(3) . . ?
F9 C9 C10 119.8(3) . . ?
F9 C9 C8 121.1(3) . . ?
C10 C9 C8 119.2(3) . . ?
F10 C10 C9 120.0(3) . . ?
F10 C10 C11 120.2(3) . . ?
C9 C10 C11 119.7(3) . . ?
F11 C11 C10 119.6(3) . . ?
F11 C11 C12 121.1(3) . . ?
C10 C11 C12 119.3(3) . . ?
F12 C12 C11 115.1(3) . . ?
F12 C12 C7 121.5(2) . . ?
C11 C12 C7 123.5(3) . . ?
C14 C13 C18 113.5(2) . . ?
C14 C13 B2 126.9(2) . . ?
C18 C13 B2 119.5(2) . . ?
F14 C14 C15 115.4(2) . . ?
F14 C14 C13 120.5(2) . . ?
C15 C14 C13 124.1(3) . . ?
F15 C15 C16 120.3(3) . . ?
F15 C15 C14 120.1(3) . . ?
C16 C15 C14 119.6(3) . . ?
F16 C16 C15 122.0(3) . . ?
F16 C16 C17 119.4(3) . . ?
C15 C16 C17 118.7(3) . . ?
F17 C17 C18 120.2(2) . . ?
F17 C17 C16 119.7(3) . . ?
C18 C17 C16 120.1(3) . . ?
F18 C18 C17 116.6(2) . . ?
F18 C18 C13 119.4(2) . . ?
C17 C18 C13 124.0(3) . . ?
C20 C19 C24 113.7(3) . . ?
C20 C19 B2 119.6(2) . . ?
C24 C19 B2 126.5(2) . . ?
F20 C20 C21 115.9(3) . . ?
F20 C20 C19 119.7(2) . . ?
C21 C20 C19 124.4(3) . . ?
F21 C21 C22 120.0(3) . . ?
F21 C21 C20 121.2(3) . . ?
C22 C21 C20 118.8(3) . . ?
F22 C22 C23 120.4(3) . . ?
F22 C22 C21 119.7(3) . . ?
C23 C22 C21 119.8(3) . . ?
F23 C23 C22 120.2(3) . . ?
F23 C23 C24 120.6(3) . . ?
C22 C23 C24 119.2(3) . . ?
F24 C24 C23 115.5(3) . . ?
F24 C24 C19 120.4(2) . . ?
C23 C24 C19 124.0(3) . . ?
C26 C25 C30 113.9(3) . . ?
C26 C25 B1 126.8(2) . . ?
C30 C25 B1 119.2(2) . . ?
F26 C26 C25 120.9(3) . . ?
F26 C26 C27 115.6(3) . . ?
C25 C26 C27 123.5(3) . . ?
F27 C27 C28 119.4(3) . . ?
F27 C27 C26 120.5(3) . . ?
C28 C27 C26 120.1(3) . . ?
F28 C28 C27 120.9(3) . . ?
F28 C28 C29 120.0(3) . . ?
C27 C28 C29 119.1(3) . . ?
F29 C29 C28 120.2(3) . . ?
F29 C29 C30 120.5(3) . . ?
C28 C29 C30 119.2(3) . . ?
F30 C30 C29 115.9(3) . . ?
F30 C30 C25 120.0(3) . . ?
C29 C30 C25 124.1(3) . . ?
C36 C31 C32 113.2(2) . . ?
C36 C31 B1 127.1(2) . . ?
C32 C31 B1 119.4(2) . . ?
F32 C32 C33 115.9(3) . . ?
F32 C32 C31 118.8(2) . . ?
C33 C32 C31 125.3(3) . . ?
F33 C33 C34 120.8(3) . . ?
F33 C33 C32 120.6(3) . . ?
C34 C33 C32 118.5(3) . . ?
F34 C34 C35 119.7(3) . . ?
F34 C34 C33 120.9(3) . . ?
C35 C34 C33 119.4(3) . . ?
F35 C35 C34 119.6(3) . . ?
F35 C35 C36 119.8(3) . . ?
C34 C35 C36 120.6(3) . . ?
F36 C36 C35 115.8(3) . . ?
F36 C36 C31 121.2(3) . . ?
C35 C36 C31 123.0(3) . . ?
C42 C37 C38 113.6(2) . . ?
C42 C37 B1 126.3(2) . . ?
C38 C37 B1 119.9(2) . . ?
F38 C38 C39 116.5(2) . . ?
F38 C38 C37 119.0(2) . . ?
C39 C38 C37 124.5(3) . . ?
F39 C39 C40 120.0(2) . . ?
F39 C39 C38 121.0(3) . . ?
C40 C39 C38 119.0(3) . . ?
F40 C40 C41 120.7(3) . . ?
F40 C40 C39 120.2(3) . . ?
C41 C40 C39 119.2(3) . . ?
F41 C41 C40 119.7(3) . . ?
F41 C41 C42 120.3(3) . . ?
C40 C41 C42 120.0(3) . . ?
F42 C42 C37 121.0(2) . . ?
F42 C42 C41 115.1(2) . . ?
C37 C42 C41 123.8(3) . . ?
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
Se1 C6 1.973(3) . ?
Se1 C1 1.980(3) . ?
Se1 Se1 2.6471(6) 2_556 ?
S1 C4 1.813(3) . ?
S1 C3 1.828(4) . ?
O1 B2 1.506(3) . ?
O1 H1O 0.828(10) . ?
O2 B1 1.527(3) . ?
O2 H2O 0.845(10) . ?
O2 H3O 0.825(10) . ?
B1 C25 1.641(4) . ?
B1 C31 1.644(4) . ?
B1 C37 1.648(4) . ?
B2 C7 1.642(4) . ?
B2 C13 1.647(4) . ?
B2 C19 1.657(4) . ?
C1 C2 1.507(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.518(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.523(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.517(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.386(4) . ?
C7 C12 1.391(4) . ?
C8 F8 1.350(3) . ?
C8 C9 1.380(4) . ?
C9 F9 1.349(3) . ?
C9 C10 1.369(4) . ?
C10 F10 1.350(3) . ?
C10 C11 1.375(4) . ?
C11 F11 1.347(3) . ?
C11 C12 1.385(4) . ?
C12 F12 1.346(3) . ?
C13 C14 1.385(4) . ?
C13 C18 1.390(4) . ?
C14 F14 1.356(3) . ?
C14 C15 1.381(4) . ?
C15 F15 1.346(3) . ?
C15 C16 1.372(4) . ?
C16 F16 1.338(3) . ?
C16 C17 1.372(4) . ?
C17 F17 1.360(3) . ?
C17 C18 1.371(4) . ?
C18 F18 1.354(3) . ?
C19 C20 1.383(4) . ?
C19 C24 1.388(4) . ?
C20 F20 1.360(3) . ?
C20 C21 1.382(4) . ?
C21 F21 1.350(4) . ?
C21 C22 1.377(5) . ?
C22 F22 1.352(3) . ?
C22 C23 1.366(5) . ?
C23 F23 1.343(3) . ?
C23 C24 1.382(4) . ?
C24 F24 1.345(3) . ?
C25 C26 1.383(4) . ?
C25 C30 1.390(4) . ?
C26 F26 1.344(3) . ?
C26 C27 1.388(4) . ?
C27 F27 1.347(4) . ?
C27 C28 1.361(5) . ?
C28 F28 1.345(4) . ?
C28 C29 1.377(5) . ?
C29 F29 1.343(4) . ?
C29 C30 1.382(4) . ?
C30 F30 1.351(3) . ?
C31 C36 1.387(4) . ?
C31 C32 1.393(4) . ?
C32 F32 1.365(3) . ?
C32 C33 1.375(4) . ?
C33 F33 1.340(3) . ?
C33 C34 1.364(4) . ?
C34 F34 1.347(3) . ?
C34 C35 1.364(5) . ?
C35 F35 1.357(3) . ?
C35 C36 1.383(4) . ?
C36 F36 1.351(3) . ?
C37 C42 1.383(4) . ?
C37 C38 1.389(4) . ?
C38 F38 1.352(3) . ?
C38 C39 1.381(4) . ?
C39 F39 1.339(3) . ?
C39 C40 1.377(4) . ?
C40 F40 1.346(3) . ?
C40 C41 1.365(4) . ?
C41 F41 1.350(3) . ?
C41 C42 1.384(4) . ?
C42 F42 1.359(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2O O1 0.845(10) 1.564(11) 2.408(3) 177(3) .
O1 H1O F20 0.828(10) 2.15(3) 2.741(3) 128(3) .
O1 H1O F27 0.828(10) 2.38(3) 2.936(3) 125(3) 2_665
O1 H1O F42 0.828(10) 2.45(3) 2.922(3) 117(3) .
O2 H3O F32 0.825(10) 2.12(3) 2.700(2) 128(3) .
O2 H3O F11 0.825(10) 2.34(2) 3.047(3) 144(3) 2_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 Se1 C1 C2 53.0(3) . . . . ?
Se1 Se1 C1 C2 146.0(2) 2_556 . . . ?
Se1 C1 C2 C3 58.1(3) . . . . ?
C1 C2 C3 S1 -58.5(4) . . . . ?
C4 S1 C3 C2 -60.4(3) . . . . ?
C3 S1 C4 C5 121.7(3) . . . . ?
S1 C4 C5 C6 -63.5(3) . . . . ?
C4 C5 C6 Se1 60.1(3) . . . . ?
C1 Se1 C6 C5 -105.0(2) . . . . ?
Se1 Se1 C6 C5 161.0(2) 2_556 . . . ?
O1 B2 C7 C8 -71.1(3) . . . . ?
C13 B2 C7 C8 166.1(2) . . . . ?
C19 B2 C7 C8 46.1(3) . . . . ?
O1 B2 C7 C12 105.4(3) . . . . ?
C13 B2 C7 C12 -17.4(4) . . . . ?
C19 B2 C7 C12 -137.4(3) . . . . ?
C12 C7 C8 F8 -177.2(2) . . . . ?
B2 C7 C8 F8 -0.3(4) . . . . ?
C12 C7 C8 C9 3.3(4) . . . . ?
B2 C7 C8 C9 -179.8(3) . . . . ?
F8 C8 C9 F9 -2.4(4) . . . . ?
C7 C8 C9 F9 177.2(3) . . . . ?
F8 C8 C9 C10 178.2(3) . . . . ?
C7 C8 C9 C10 -2.3(5) . . . . ?
F9 C9 C10 F10 -0.8(4) . . . . ?
C8 C9 C10 F10 178.6(3) . . . . ?
F9 C9 C10 C11 -179.6(3) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
F10 C10 C11 F11 2.5(4) . . . . ?
C9 C10 C11 F11 -178.7(3) . . . . ?
F10 C10 C11 C12 -177.5(3) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
F11 C11 C12 F12 -0.8(4) . . . . ?
C10 C11 C12 F12 179.2(3) . . . . ?
F11 C11 C12 C7 179.9(3) . . . . ?
C10 C11 C12 C7 -0.1(5) . . . . ?
C8 C7 C12 F12 178.6(2) . . . . ?
B2 C7 C12 F12 2.0(4) . . . . ?
C8 C7 C12 C11 -2.1(4) . . . . ?
B2 C7 C12 C11 -178.7(3) . . . . ?
O1 B2 C13 C14 6.8(4) . . . . ?
C7 B2 C13 C14 123.6(3) . . . . ?
C19 B2 C13 C14 -110.3(3) . . . . ?
O1 B2 C13 C18 -176.9(2) . . . . ?
C7 B2 C13 C18 -60.1(3) . . . . ?
C19 B2 C13 C18 66.0(3) . . . . ?
C18 C13 C14 F14 179.9(2) . . . . ?
B2 C13 C14 F14 -3.6(4) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
B2 C13 C14 C15 175.9(3) . . . . ?
F14 C14 C15 F15 -0.3(4) . . . . ?
C13 C14 C15 F15 -179.9(3) . . . . ?
F14 C14 C15 C16 179.7(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
F15 C15 C16 F16 1.1(5) . . . . ?
C14 C15 C16 F16 -179.0(3) . . . . ?
F15 C15 C16 C17 -179.4(3) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
F16 C16 C17 F17 0.1(4) . . . . ?
C15 C16 C17 F17 -179.4(3) . . . . ?
F16 C16 C17 C18 178.8(3) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
F17 C17 C18 F18 -1.0(4) . . . . ?
C16 C17 C18 F18 -179.7(2) . . . . ?
F17 C17 C18 C13 179.0(2) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C14 C13 C18 F18 -179.7(2) . . . . ?
B2 C13 C18 F18 3.5(4) . . . . ?
C14 C13 C18 C17 0.3(4) . . . . ?
B2 C13 C18 C17 -176.4(2) . . . . ?
O1 B2 C19 C20 -47.9(3) . . . . ?
C7 B2 C19 C20 -162.2(2) . . . . ?
C13 B2 C19 C20 72.8(3) . . . . ?
O1 B2 C19 C24 136.8(3) . . . . ?
C7 B2 C19 C24 22.6(4) . . . . ?
C13 B2 C19 C24 -102.5(3) . . . . ?
C24 C19 C20 F20 177.4(3) . . . . ?
B2 C19 C20 F20 1.6(4) . . . . ?
C24 C19 C20 C21 -2.6(4) . . . . ?
B2 C19 C20 C21 -178.4(3) . . . . ?
F20 C20 C21 F21 1.4(5) . . . . ?
C19 C20 C21 F21 -178.6(3) . . . . ?
F20 C20 C21 C22 -177.2(3) . . . . ?
C19 C20 C21 C22 2.8(5) . . . . ?
F21 C21 C22 F22 -0.9(5) . . . . ?
C20 C21 C22 F22 177.7(3) . . . . ?
F21 C21 C22 C23 -179.5(3) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
F22 C22 C23 F23 -0.4(5) . . . . ?
C21 C22 C23 F23 178.1(3) . . . . ?
F22 C22 C23 C24 -179.5(3) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
F23 C23 C24 F24 1.6(4) . . . . ?
C22 C23 C24 F24 -179.4(3) . . . . ?
F23 C23 C24 C19 -177.9(3) . . . . ?
C22 C23 C24 C19 1.1(5) . . . . ?
C20 C19 C24 F24 -178.9(2) . . . . ?
B2 C19 C24 F24 -3.4(4) . . . . ?
C20 C19 C24 C23 0.6(4) . . . . ?
B2 C19 C24 C23 176.1(3) . . . . ?
O2 B1 C25 C26 108.0(3) . . . . ?
C31 B1 C25 C26 -135.8(3) . . . . ?
C37 B1 C25 C26 -14.7(4) . . . . ?
O2 B1 C25 C30 -66.8(3) . . . . ?
C31 B1 C25 C30 49.5(3) . . . . ?
C37 B1 C25 C30 170.6(2) . . . . ?
C30 C25 C26 F26 177.8(3) . . . . ?
B1 C25 C26 F26 2.9(4) . . . . ?
C30 C25 C26 C27 -2.1(4) . . . . ?
B1 C25 C26 C27 -177.1(3) . . . . ?
F26 C26 C27 F27 -1.1(4) . . . . ?
C25 C26 C27 F27 178.8(3) . . . . ?
F26 C26 C27 C28 179.6(3) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
F27 C27 C28 F28 1.4(5) . . . . ?
C26 C27 C28 F28 -179.3(3) . . . . ?
F27 C27 C28 C29 -176.6(3) . . . . ?
C26 C27 C28 C29 2.7(5) . . . . ?
F28 C28 C29 F29 -1.1(5) . . . . ?
C27 C28 C29 F29 177.0(3) . . . . ?
F28 C28 C29 C30 179.8(3) . . . . ?
C27 C28 C29 C30 -2.2(5) . . . . ?
F29 C29 C30 F30 0.2(4) . . . . ?
C28 C29 C30 F30 179.3(3) . . . . ?
F29 C29 C30 C25 -179.8(3) . . . . ?
C28 C29 C30 C25 -0.6(5) . . . . ?
C26 C25 C30 F30 -177.2(3) . . . . ?
B1 C25 C30 F30 -1.9(4) . . . . ?
C26 C25 C30 C29 2.7(4) . . . . ?
B1 C25 C30 C29 178.1(3) . . . . ?
O2 B1 C31 C36 138.0(3) . . . . ?
C25 B1 C31 C36 24.7(4) . . . . ?
C37 B1 C31 C36 -101.9(3) . . . . ?
O2 B1 C31 C32 -48.4(3) . . . . ?
C25 B1 C31 C32 -161.7(2) . . . . ?
C37 B1 C31 C32 71.7(3) . . . . ?
C36 C31 C32 F32 178.2(2) . . . . ?
B1 C31 C32 F32 3.7(4) . . . . ?
C36 C31 C32 C33 -1.0(4) . . . . ?
B1 C31 C32 C33 -175.4(3) . . . . ?
F32 C32 C33 F33 -0.3(4) . . . . ?
C31 C32 C33 F33 178.8(2) . . . . ?
F32 C32 C33 C34 -178.2(2) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
F33 C33 C34 F34 0.2(4) . . . . ?
C32 C33 C34 F34 178.1(3) . . . . ?
F33 C33 C34 C35 -178.3(3) . . . . ?
C32 C33 C34 C35 -0.5(4) . . . . ?
F34 C34 C35 F35 1.9(4) . . . . ?
C33 C34 C35 F35 -179.5(3) . . . . ?
F34 C34 C35 C36 -178.5(3) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
F35 C35 C36 F36 -0.3(4) . . . . ?
C34 C35 C36 F36 -179.8(2) . . . . ?
F35 C35 C36 C31 179.5(2) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C32 C31 C36 F36 -179.7(2) . . . . ?
B1 C31 C36 F36 -5.8(4) . . . . ?
C32 C31 C36 C35 0.5(4) . . . . ?
B1 C31 C36 C35 174.4(3) . . . . ?
O2 B1 C37 C42 10.3(4) . . . . ?
C25 B1 C37 C42 127.1(3) . . . . ?
C31 B1 C37 C42 -106.1(3) . . . . ?
O2 B1 C37 C38 -176.0(2) . . . . ?
C25 B1 C37 C38 -59.2(3) . . . . ?
C31 B1 C37 C38 67.5(3) . . . . ?
C42 C37 C38 F38 179.2(2) . . . . ?
B1 C37 C38 F38 4.7(4) . . . . ?
C42 C37 C38 C39 -0.4(4) . . . . ?
B1 C37 C38 C39 -174.8(3) . . . . ?
F38 C38 C39 F39 0.1(4) . . . . ?
C37 C38 C39 F39 179.6(3) . . . . ?
F38 C38 C39 C40 -179.5(2) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
F39 C39 C40 F40 -0.8(4) . . . . ?
C38 C39 C40 F40 178.7(2) . . . . ?
F39 C39 C40 C41 -179.7(3) . . . . ?
C38 C39 C40 C41 -0.1(4) . . . . ?
F40 C40 C41 F41 -0.2(4) . . . . ?
C39 C40 C41 F41 178.7(3) . . . . ?
F40 C40 C41 C42 -178.4(2) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C38 C37 C42 F42 -179.5(2) . . . . ?
B1 C37 C42 F42 -5.4(4) . . . . ?
C38 C37 C42 C41 0.7(4) . . . . ?
B1 C37 C42 C41 174.7(3) . . . . ?
F41 C41 C42 F42 1.2(4) . . . . ?
C40 C41 C42 F42 179.4(2) . . . . ?
F41 C41 C42 C37 -179.0(3) . . . . ?
C40 C41 C42 C37 -0.8(4) . . . . ?
