#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/46/2014632.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014632
loop_
_publ_author_name
'Aucott, Stephen M.'
'Dale, Sophie H.'
'Elsegood, Mark R. J.'
'Gilby, Liam M.'
'Holmes, Kathryn E.'
'Kelly, Paul F.'
_publ_section_title
;
 N-(Diphenylselenio)diphenylsulfimidium tetraphenylborate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o112
_journal_page_last               o113
_journal_paper_doi               10.1107/S0108270104033505
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C24 H20 N S Se + , C24 H20 B -'
_chemical_formula_moiety         'C24 H20 N S Se + , C24 H20 B -'
_chemical_formula_sum            'C48 H40 B N S Se'
_chemical_formula_weight         752.64
_chemical_name_systematic
;
N-(Diphenylselenio)diphenylsulfimidium tetraphenylborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.438(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2627(11)
_cell_length_b                   27.860(2)
_cell_length_c                   12.2402(11)
_cell_measurement_reflns_used    16364
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.34
_cell_volume                     3807.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'thin-slice ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32563
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0426
_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)+(0.077P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                7611
_reflns_number_total             9135
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bm1600.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z 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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Se1 0.289137(16) 0.089958(7) 0.231327(16) 0.02176(8) Uani d P 0.8521(11) A 1 Se
S1 0.33708(3) 0.173346(13) 0.12437(3) 0.02625(13) Uani d P 0.8521(11) A 1 S
Se1X 0.33708(3) 0.173346(13) 0.12437(3) 0.02625(13) Uani d P 0.1479(11) A 2 Se
S1X 0.289137(16) 0.089958(7) 0.231327(16) 0.02176(8) Uani d P 0.1479(11) A 2 S
N1 0.24581(13) 0.12593(5) 0.09732(13) 0.0253(3) Uani d . 1 . . N
C1 0.27774(16) 0.02817(6) 0.16044(16) 0.0252(4) Uani d . 1 . . C
C2 0.37317(16) -0.00256(7) 0.21357(17) 0.0293(4) Uani d . 1 A . C
H2 0.4400 0.0064 0.2848 0.035 Uiso calc R 1 . . H
C3 0.36941(19) -0.04702(7) 0.1604(2) 0.0369(5) Uani d . 1 . . C
H3 0.4340 -0.0689 0.1958 0.044 Uiso calc R 1 A . H
C4 0.2727(2) -0.05938(7) 0.05686(19) 0.0383(5) Uani d . 1 A . C
H4 0.2713 -0.0897 0.0206 0.046 Uiso calc R 1 . . H
C5 0.1770(2) -0.02811(8) 0.00483(19) 0.0397(5) Uani d . 1 . . C
H5 0.1108 -0.0370 -0.0670 0.048 Uiso calc R 1 A . H
C6 0.17750(18) 0.01591(7) 0.05693(17) 0.0326(4) Uani d . 1 A . C
H6 0.1114 0.0372 0.0232 0.039 Uiso calc R 1 . . H
C7 0.13716(16) 0.08872(6) 0.24223(16) 0.0242(4) Uani d . 1 . . C
C8 0.11264(17) 0.05052(7) 0.30142(17) 0.0313(4) Uani d . 1 A . C
H8 0.1671 0.0245 0.3303 0.038 Uiso calc R 1 . . H
C9 0.00699(18) 0.05112(8) 0.31761(17) 0.0363(5) Uani d . 1 . . C
H9 -0.0111 0.0254 0.3582 0.044 Uiso calc R 1 A . H
C10 -0.07210(18) 0.08918(7) 0.27473(19) 0.0336(4) Uani d . 1 A . C
H10 -0.1445 0.0893 0.2854 0.040 Uiso calc R 1 . . H
C11 -0.04603(18) 0.12709(7) 0.2163(2) 0.0342(4) Uani d . 1 . . C
H11 -0.1002 0.1532 0.1879 0.041 Uiso calc R 1 A . H
C12 0.05967(17) 0.12703(7) 0.19893(18) 0.0295(4) Uani d . 1 A . C
H12 0.0778 0.1528 0.1583 0.035 Uiso calc R 1 . . H
C13 0.23038(16) 0.22171(6) 0.06433(17) 0.0253(4) Uani d . 1 . . C
C14 0.15332(17) 0.22429(8) -0.05694(17) 0.0338(4) Uani d . 1 A . C
H14 0.1585 0.2015 -0.1124 0.041 Uiso calc R 1 . . H
C15 0.06907(19) 0.26072(8) -0.0951(2) 0.0421(5) Uani d . 1 . . C
H15 0.0162 0.2630 -0.1776 0.051 Uiso calc R 1 A . H
C16 0.0610(2) 0.29370(8) -0.0146(2) 0.0448(5) Uani d . 1 A . C
H16 0.0029 0.3186 -0.0418 0.054 Uiso calc R 1 . . H
C17 0.1374(2) 0.29054(8) 0.1052(2) 0.0473(6) Uani d . 1 . . C
H17 0.1311 0.3132 0.1604 0.057 Uiso calc R 1 A . H
C18 0.2237(2) 0.25454(7) 0.14622(19) 0.0374(5) Uani d . 1 A . C
H18 0.2769 0.2526 0.2287 0.045 Uiso calc R 1 . . H
C19 0.38822(15) 0.16907(6) 0.00429(15) 0.0227(3) Uani d . 1 . . C
C20 0.35373(16) 0.13136(7) -0.07619(17) 0.0280(4) Uani d . 1 A . C
H20 0.3032 0.1067 -0.0698 0.034 Uiso calc R 1 . . H
C21 0.39442(17) 0.13010(7) -0.16696(18) 0.0320(4) Uani d . 1 . . C
H21 0.3697 0.1049 -0.2243 0.038 Uiso calc R 1 A . H
C22 0.47047(18) 0.16536(7) -0.17381(19) 0.0331(4) Uani d . 1 A . C
H22 0.4985 0.1641 -0.2354 0.040 Uiso calc R 1 . . H
C23 0.50598(18) 0.20251(7) -0.09136(19) 0.0343(4) Uani d . 1 . . C
H23 0.5588 0.2265 -0.0963 0.041 Uiso calc R 1 A . H
C24 0.46483(16) 0.20489(7) -0.00153(17) 0.0288(4) Uani d . 1 A . C
H24 0.4885 0.2305 0.0549 0.035 Uiso calc R 1 . . H
B1 0.69359(16) 0.11931(7) 0.46059(17) 0.0197(4) Uani d . 1 . . B
C25 0.80926(15) 0.10753(6) 0.58713(16) 0.0229(3) Uani d . 1 . . C
C26 0.92322(16) 0.10183(7) 0.58713(18) 0.0281(4) Uani d . 1 . . C
H26 0.9294 0.1006 0.5123 0.034 Uiso calc R 1 . . H
C27 1.02734(18) 0.09786(7) 0.6921(2) 0.0365(5) Uani d . 1 . . C
H27 1.1025 0.0936 0.6882 0.044 Uiso calc R 1 . . H
C28 1.02092(19) 0.10020(9) 0.8026(2) 0.0441(6) Uani d . 1 . . C
H28 1.0917 0.0982 0.8747 0.053 Uiso calc R 1 . . H
C29 0.9104(2) 0.10550(9) 0.80663(19) 0.0441(5) Uani d . 1 . . C
H29 0.9052 0.1071 0.8819 0.053 Uiso calc R 1 . . H
C30 0.80718(17) 0.10846(8) 0.70098(17) 0.0326(4) Uani d . 1 . . C
H30 0.7321 0.1112 0.7059 0.039 Uiso calc R 1 . . H
C31 0.67536(15) 0.07737(6) 0.35999(16) 0.0223(3) Uani d . 1 . . C
C32 0.73561(17) 0.03324(6) 0.38654(18) 0.0283(4) Uani d . 1 . . C
H32 0.7875 0.0265 0.4676 0.034 Uiso calc R 1 . . H
C33 0.72287(19) -0.00113(7) 0.2995(2) 0.0367(5) Uani d . 1 . . C
H33 0.7654 -0.0306 0.3220 0.044 Uiso calc R 1 . . H
C34 0.64870(19) 0.00741(8) 0.1806(2) 0.0396(5) Uani d . 1 . . C
H34 0.6427 -0.0153 0.1205 0.047 Uiso calc R 1 . . H
C35 0.58347(18) 0.04939(8) 0.15057(18) 0.0363(5) Uani d . 1 . . C
H35 0.5305 0.0554 0.0695 0.044 Uiso calc R 1 . . H
C36 0.59524(16) 0.08301(7) 0.23907(17) 0.0272(4) Uani d . 1 . . C
H36 0.5469 0.1110 0.2167 0.033 Uiso calc R 1 . . H
C37 0.72381(15) 0.17290(6) 0.42128(16) 0.0227(3) Uani d . 1 . . C
C38 0.71012(17) 0.18716(7) 0.30633(18) 0.0329(4) Uani d . 1 . . C
H38 0.6814 0.1644 0.2429 0.039 Uiso calc R 1 . . H
C39 0.7372(2) 0.23370(8) 0.2814(2) 0.0411(5) Uani d . 1 . . C
H39 0.7248 0.2419 0.2019 0.049 Uiso calc R 1 . . H
C40 0.78135(19) 0.26754(7) 0.3709(2) 0.0418(5) Uani d . 1 . . C
H40 0.7998 0.2991 0.3541 0.050 Uiso calc R 1 . . H
C41 0.79829(19) 0.25463(7) 0.4858(2) 0.0396(5) Uani d . 1 . . C
H41 0.8297 0.2774 0.5491 0.048 Uiso calc R 1 . . H
C42 0.76960(17) 0.20851(7) 0.50960(17) 0.0302(4) Uani d . 1 . . C
H42 0.7817 0.2009 0.5894 0.036 Uiso calc R 1 . . H
C43 0.56868(14) 0.12058(6) 0.48057(14) 0.0203(3) Uani d . 1 . . C
C44 0.52693(15) 0.07889(7) 0.51494(16) 0.0260(4) Uani d . 1 . . C
H44 0.5727 0.0503 0.5273 0.031 Uiso calc R 1 . . H
C45 0.42113(16) 0.07756(8) 0.53185(16) 0.0304(4) Uani d . 1 . . C
H45 0.3961 0.0484 0.5546 0.036 Uiso calc R 1 . . H
C46 0.35266(17) 0.11865(8) 0.51555(16) 0.0316(4) Uani d . 1 . . C
H46 0.2814 0.1181 0.5284 0.038 Uiso calc R 1 . . H
C47 0.38977(16) 0.16082(7) 0.48010(18) 0.0323(4) Uani d . 1 . . C
H47 0.3429 0.1891 0.4670 0.039 Uiso calc R 1 . . H
C48 0.49601(16) 0.16141(7) 0.46385(17) 0.0270(4) Uani d . 1 . . C
H48 0.5202 0.1906 0.4405 0.032 Uiso calc R 1 . . H
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'
N N 0.0061 0.0033 '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_publ_flag
N1 Se1 C1 98.58(7) ?
N1 Se1 C7 98.26(7) ?
C1 Se1 C7 97.16(7) ?
N1 S1 C13 101.27(8) ?
N1 S1 C19 102.34(8) ?
C13 S1 C19 98.82(8) ?
S1 N1 Se1 109.71(8) y
C2 C1 C6 122.29(17) ?
C2 C1 Se1 117.29(14) ?
C6 C1 Se1 120.38(14) ?
C1 C2 C3 118.39(18) ?
C1 C2 H2 120.8 ?
C3 C2 H2 120.8 ?
C4 C3 C2 120.23(19) ?
C4 C3 H3 119.9 ?
C2 C3 H3 119.9 ?
C3 C4 C5 120.65(19) ?
C3 C4 H4 119.7 ?
C5 C4 H4 119.7 ?
C6 C5 C4 120.30(19) ?
C6 C5 H5 119.8 ?
C4 C5 H5 119.8 ?
C5 C6 C1 118.10(19) ?
C5 C6 H6 120.9 ?
C1 C6 H6 120.9 ?
C12 C7 C8 121.98(17) ?
C12 C7 Se1 119.49(13) ?
C8 C7 Se1 118.38(14) ?
C7 C8 C9 118.76(18) ?
C7 C8 H8 120.6 ?
C9 C8 H8 120.6 ?
C10 C9 C8 120.21(18) ?
C10 C9 H9 119.9 ?
C8 C9 H9 119.9 ?
C9 C10 C11 120.28(18) ?
C9 C10 H10 119.9 ?
C11 C10 H10 119.9 ?
C10 C11 C12 120.29(19) ?
C10 C11 H11 119.9 ?
C12 C11 H11 119.9 ?
C7 C12 C11 118.48(18) ?
C7 C12 H12 120.8 ?
C11 C12 H12 120.8 ?
C18 C13 C14 121.34(18) ?
C18 C13 S1 116.59(15) ?
C14 C13 S1 121.95(14) ?
C15 C14 C13 118.67(19) ?
C15 C14 H14 120.7 ?
C13 C14 H14 120.7 ?
C16 C15 C14 120.8(2) ?
C16 C15 H15 119.6 ?
C14 C15 H15 119.6 ?
C17 C16 C15 119.9(2) ?
C17 C16 H16 120.0 ?
C15 C16 H16 120.0 ?
C16 C17 C18 120.7(2) ?
C16 C17 H17 119.7 ?
C18 C17 H17 119.7 ?
C13 C18 C17 118.6(2) ?
C13 C18 H18 120.7 ?
C17 C18 H18 120.7 ?
C20 C19 C24 121.50(17) ?
C20 C19 S1 121.21(13) ?
C24 C19 S1 117.28(13) ?
C19 C20 C21 118.86(17) ?
C19 C20 H20 120.6 ?
C21 C20 H20 120.6 ?
C22 C21 C20 120.26(18) ?
C22 C21 H21 119.9 ?
C20 C21 H21 119.9 ?
C21 C22 C23 120.29(18) ?
C21 C22 H22 119.9 ?
C23 C22 H22 119.9 ?
C22 C23 C24 120.36(17) ?
C22 C23 H23 119.8 ?
C24 C23 H23 119.8 ?
C23 C24 C19 118.71(17) ?
C23 C24 H24 120.6 ?
C19 C24 H24 120.6 ?
C25 B1 C31 111.14(14) ?
C25 B1 C43 110.92(13) ?
C31 B1 C43 106.23(13) ?
C25 B1 C37 104.14(13) ?
C31 B1 C37 113.60(14) ?
C43 B1 C37 110.91(13) ?
C30 C25 C26 115.34(16) ?
C30 C25 B1 124.65(15) ?
C26 C25 B1 119.51(15) ?
C27 C26 C25 122.76(18) ?
C27 C26 H26 118.6 ?
C25 C26 H26 118.6 ?
C28 C27 C26 119.71(19) ?
C28 C27 H27 120.1 ?
C26 C27 H27 120.1 ?
C29 C28 C27 119.39(19) ?
C29 C28 H28 120.3 ?
C27 C28 H28 120.3 ?
C28 C29 C30 120.1(2) ?
C28 C29 H29 119.9 ?
C30 C29 H29 119.9 ?
C29 C30 C25 122.63(19) ?
C29 C30 H30 118.7 ?
C25 C30 H30 118.7 ?
C32 C31 C36 114.44(16) ?
C32 C31 B1 123.67(16) ?
C36 C31 B1 121.88(16) ?
C33 C32 C31 122.98(19) ?
C33 C32 H32 118.5 ?
C31 C32 H32 118.5 ?
C34 C33 C32 120.30(19) ?
C34 C33 H33 119.9 ?
C32 C33 H33 119.9 ?
C35 C34 C33 118.96(18) ?
C35 C34 H34 120.5 ?
C33 C34 H34 120.5 ?
C34 C35 C36 120.04(19) ?
C34 C35 H35 120.0 ?
C36 C35 H35 120.0 ?
C35 C36 C31 123.07(18) ?
C35 C36 H36 118.5 ?
C31 C36 H36 118.5 ?
C42 C37 C38 114.59(17) ?
C42 C37 B1 118.69(15) ?
C38 C37 B1 126.71(16) ?
C39 C38 C37 122.57(19) ?
C39 C38 H38 118.7 ?
C37 C38 H38 118.7 ?
C40 C39 C38 120.8(2) ?
C40 C39 H39 119.6 ?
C38 C39 H39 119.6 ?
C39 C40 C41 118.43(19) ?
C39 C40 H40 120.8 ?
C41 C40 H40 120.8 ?
C40 C41 C42 120.50(19) ?
C40 C41 H41 119.7 ?
C42 C41 H41 119.7 ?
C41 C42 C37 123.12(19) ?
C41 C42 H42 118.4 ?
C37 C42 H42 118.4 ?
C44 C43 C48 115.18(16) ?
C44 C43 B1 120.25(15) ?
C48 C43 B1 124.56(15) ?
C45 C44 C43 122.92(18) ?
C45 C44 H44 118.5 ?
C43 C44 H44 118.5 ?
C46 C45 C44 120.13(18) ?
C46 C45 H45 119.9 ?
C44 C45 H45 119.9 ?
C45 C46 C47 119.05(17) ?
C45 C46 H46 120.5 ?
C47 C46 H46 120.5 ?
C46 C47 C48 119.91(18) ?
C46 C47 H47 120.0 ?
C48 C47 H47 120.0 ?
C47 C48 C43 122.79(18) ?
C47 C48 H48 118.6 ?
C43 C48 H48 118.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Se1 N1 . 1.8045(14) y
Se1 C1 . 1.9066(18) y
Se1 C7 . 1.9231(18) y
S1 N1 . 1.6735(15) y
S1 C13 . 1.8088(18) y
S1 C19 . 1.8249(17) y
C1 C2 . 1.377(2) ?
C1 C6 . 1.394(3) ?
C2 C3 . 1.391(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.374(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.387(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.381(3) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C12 . 1.381(3) ?
C7 C8 . 1.388(3) ?
C8 C9 . 1.389(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.385(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.385(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.397(3) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C18 . 1.384(3) ?
C13 C14 . 1.393(3) ?
C14 C15 . 1.384(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.380(3) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.379(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.392(3) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.381(2) ?
C19 C24 . 1.392(2) ?
C20 C21 . 1.394(3) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.381(3) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.384(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.388(3) ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
B1 C25 . 1.643(3) ?
B1 C31 . 1.644(2) ?
B1 C43 . 1.648(2) ?
B1 C37 . 1.657(2) ?
C25 C30 . 1.404(3) ?
C25 C26 . 1.406(2) ?
C26 C27 . 1.391(3) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.388(3) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.384(3) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.388(3) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C32 . 1.402(2) ?
C31 C36 . 1.406(2) ?
C32 C33 . 1.392(3) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.381(3) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.378(3) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.394(3) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
C37 C42 . 1.402(3) ?
C37 C38 . 1.404(3) ?
C38 C39 . 1.403(3) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.375(3) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.382(3) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.394(3) ?
C41 H41 . 0.9500 ?
C42 H42 . 0.9500 ?
C43 C44 . 1.402(2) ?
C43 C48 . 1.407(2) ?
C44 C45 . 1.396(2) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.385(3) ?
C45 H45 . 0.9500 ?
C46 C47 . 1.392(3) ?
C46 H46 . 0.9500 ?
C47 C48 . 1.397(2) ?
C47 H47 . 0.9500 ?
C48 H48 . 0.9500 ?
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
C13 S1 N1 Se1 -131.24(9)
C19 S1 N1 Se1 127.02(9)
C1 Se1 N1 S1 -135.99(9)
C7 Se1 N1 S1 125.42(9)
N1 Se1 C1 C2 131.25(14)
C7 Se1 C1 C2 -129.22(14)
N1 Se1 C1 C6 -46.91(16)
C7 Se1 C1 C6 52.61(16)
C6 C1 C2 C3 1.0(3)
Se1 C1 C2 C3 -177.11(14)
C1 C2 C3 C4 0.5(3)
C2 C3 C4 C5 -0.8(3)
C3 C4 C5 C6 -0.3(3)
C4 C5 C6 C1 1.7(3)
C2 C1 C6 C5 -2.1(3)
Se1 C1 C6 C5 175.96(15)
N1 Se1 C7 C12 -29.99(16)
C1 Se1 C7 C12 -129.79(15)
N1 Se1 C7 C8 154.48(15)
C1 Se1 C7 C8 54.68(16)
C12 C7 C8 C9 -0.2(3)
Se1 C7 C8 C9 175.23(15)
C7 C8 C9 C10 0.3(3)
C8 C9 C10 C11 -0.5(3)
C9 C10 C11 C12 0.7(3)
C8 C7 C12 C11 0.3(3)
Se1 C7 C12 C11 -175.03(14)
C10 C11 C12 C7 -0.6(3)
N1 S1 C13 C18 112.98(16)
C19 S1 C13 C18 -142.46(16)
N1 S1 C13 C14 -63.08(17)
C19 S1 C13 C14 41.48(17)
C18 C13 C14 C15 0.2(3)
S1 C13 C14 C15 176.08(16)
C13 C14 C15 C16 -0.3(3)
C14 C15 C16 C17 0.0(4)
C15 C16 C17 C18 0.5(4)
C14 C13 C18 C17 0.3(3)
S1 C13 C18 C17 -175.81(17)
C16 C17 C18 C13 -0.6(3)
N1 S1 C19 C20 -2.88(16)
C13 S1 C19 C20 -106.55(16)
N1 S1 C19 C24 178.16(14)
C13 S1 C19 C24 74.48(15)
C24 C19 C20 C21 -1.7(3)
S1 C19 C20 C21 179.35(14)
C19 C20 C21 C22 1.7(3)
C20 C21 C22 C23 -0.7(3)
C21 C22 C23 C24 -0.5(3)
C22 C23 C24 C19 0.5(3)
C20 C19 C24 C23 0.6(3)
S1 C19 C24 C23 179.59(14)
C31 B1 C25 C30 -130.51(18)
C43 B1 C25 C30 -12.6(2)
C37 B1 C25 C30 106.80(19)
C31 B1 C25 C26 58.0(2)
C43 B1 C25 C26 175.90(15)
C37 B1 C25 C26 -64.74(19)
C30 C25 C26 C27 -0.6(3)
B1 C25 C26 C27 171.66(17)
C25 C26 C27 C28 -0.9(3)
C26 C27 C28 C29 1.3(3)
C27 C28 C29 C30 0.0(4)
C28 C29 C30 C25 -1.6(4)
C26 C25 C30 C29 1.9(3)
B1 C25 C30 C29 -169.9(2)
C25 B1 C31 C32 11.6(2)
C43 B1 C31 C32 -109.18(17)
C37 B1 C31 C32 128.62(17)
C25 B1 C31 C36 -169.43(15)
C43 B1 C31 C36 69.82(19)
C37 B1 C31 C36 -52.4(2)
C36 C31 C32 C33 3.6(3)
B1 C31 C32 C33 -177.32(16)
C31 C32 C33 C34 0.3(3)
C32 C33 C34 C35 -3.0(3)
C33 C34 C35 C36 1.6(3)
C34 C35 C36 C31 2.6(3)
C32 C31 C36 C35 -5.0(3)
B1 C31 C36 C35 175.88(17)
C25 B1 C37 C42 -43.5(2)
C31 B1 C37 C42 -164.59(15)
C43 B1 C37 C42 75.84(19)
C25 B1 C37 C38 135.44(18)
C31 B1 C37 C38 14.4(2)
C43 B1 C37 C38 -105.19(19)
C42 C37 C38 C39 -1.6(3)
B1 C37 C38 C39 179.38(18)
C37 C38 C39 C40 1.4(3)
C38 C39 C40 C41 -0.1(3)
C39 C40 C41 C42 -0.8(3)
C40 C41 C42 C37 0.5(3)
C38 C37 C42 C41 0.7(3)
B1 C37 C42 C41 179.77(17)
C25 B1 C43 C44 -64.4(2)
C31 B1 C43 C44 56.47(19)
C37 B1 C43 C44 -179.64(15)
C25 B1 C43 C48 116.55(18)
C31 B1 C43 C48 -122.55(17)
C37 B1 C43 C48 1.3(2)
C48 C43 C44 C45 -0.1(3)
B1 C43 C44 C45 -179.21(16)
C43 C44 C45 C46 -0.5(3)
C44 C45 C46 C47 1.2(3)
C45 C46 C47 C48 -1.3(3)
C46 C47 C48 C43 0.7(3)
C44 C43 C48 C47 0.0(3)
B1 C43 C48 C47 179.06(16)
