#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/47/2224796.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_2224796
loop_
_publ_author_name
'Tillmann, Jan'
'Lerner, Hans-Wolfram'
'Bolte, Michael'
_publ_section_title
;
 Tetrabutylammonium tris(methylsulfanylmethyl)phenylborate
;
_journal_coeditor_code           VM2016
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o203
_journal_paper_doi               10.1107/S1600536809054026
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H36 N +, C12 H20 B S3 -'
_chemical_formula_moiety         'C16 H36 N +, C12 H20 B S3 -'
_chemical_formula_sum            'C28 H56 B N S3'
_chemical_formula_weight         513.73
_chemical_name_systematic
;
Tetrabutylammonium tris(methylsulfanylmethyl)phenylborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.215(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8449(8)
_cell_length_b                   15.6802(9)
_cell_length_c                   20.8870(17)
_cell_measurement_reflns_used    13831
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.5
_cell_volume                     3221.9(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Stoe IPDS-II two-circle'
_diffrn_measurement_method       ω
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17239
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         3.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.9124
_exptl_absorpt_correction_T_min  0.9038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0983P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                4342
_reflns_number_total             5999
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            vm2016.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224796
_cod_database_fobs_code          2224796
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
B B1 0.4152(3) 0.77978(17) 0.68202(11) 0.0359(5) Uani d . 1 . .
S S1 0.56606(7) 0.65306(4) 0.61210(3) 0.04352(18) Uani d . 1 . .
S S2 0.51768(7) 0.83143(4) 0.80904(3) 0.04459(19) Uani d . 1 . .
S S3 0.46045(9) 0.89280(6) 0.57424(4) 0.0682(3) Uani d . 1 . .
C C1 0.5653(2) 0.73852(16) 0.66989(10) 0.0383(5) Uani d . 1 . .
H H1A 0.6039 0.7169 0.7112 0.046 Uiso calc R 1 . .
H H1B 0.6260 0.7844 0.6554 0.046 Uiso calc R 1 . .
C C2 0.7422(3) 0.6237(2) 0.61991(13) 0.0580(7) Uani d . 1 . .
H H2A 0.7602 0.5766 0.5906 0.087 Uiso calc R 1 . .
H H2B 0.7639 0.6059 0.6641 0.087 Uiso calc R 1 . .
H H2C 0.7988 0.6728 0.6093 0.087 Uiso calc R 1 . .
C C3 0.4401(3) 0.86025(15) 0.73206(11) 0.0397(5) Uani d . 1 . .
H H3A 0.3514 0.8877 0.7392 0.048 Uiso calc R 1 . .
H H3B 0.4986 0.9029 0.7116 0.048 Uiso calc R 1 . .
C C4 0.5650(3) 0.9351(2) 0.83934(14) 0.0584(7) Uani d . 1 . .
H H4A 0.6092 0.9291 0.8820 0.088 Uiso calc R 1 . .
H H4B 0.4835 0.9706 0.8423 0.088 Uiso calc R 1 . .
H H4C 0.6280 0.9620 0.8103 0.088 Uiso calc R 1 . .
C C5 0.3466(3) 0.8213(2) 0.61550(12) 0.0547(7) Uani d . 1 . .
H H5A 0.2636 0.8532 0.6262 0.066 Uiso calc R 1 . .
H H5B 0.3188 0.7744 0.5861 0.066 Uiso calc R 1 . .
C C6 0.3446(5) 0.9760(2) 0.54940(17) 0.0845(12) Uani d . 1 . .
H H6A 0.3936 1.0197 0.5260 0.127 Uiso calc R 1 . .
H H6B 0.3050 1.0016 0.5872 0.127 Uiso calc R 1 . .
H H6C 0.2721 0.9520 0.5215 0.127 Uiso calc R 1 . .
C C11 0.3093(2) 0.71146(14) 0.71190(9) 0.0348(5) Uani d . 1 . .
C C12 0.3530(3) 0.64613(18) 0.75270(13) 0.0515(6) Uani d . 1 . .
H H12 0.4479 0.6392 0.7611 0.062 Uiso calc R 1 . .
C C13 0.2638(4) 0.59029(19) 0.78188(15) 0.0620(8) Uani d . 1 . .
H H13 0.2981 0.5471 0.8100 0.074 Uiso calc R 1 . .
C C14 0.1245(3) 0.59827(18) 0.76956(14) 0.0593(8) Uani d . 1 . .
H H14 0.0629 0.5601 0.7886 0.071 Uiso calc R 1 . .
C C15 0.0777(3) 0.6619(2) 0.72964(13) 0.0573(7) Uani d . 1 . .
H H15 -0.0173 0.6683 0.7212 0.069 Uiso calc R 1 . .
C C16 0.1677(3) 0.71714(18) 0.70135(11) 0.0449(6) Uani d . 1 . .
H H16 0.1322 0.7606 0.6737 0.054 Uiso calc R 1 . .
N N1 0.5861(2) 0.65794(14) 0.39600(8) 0.0396(5) Uani d . 1 . .
C C21 0.5628(3) 0.6327(2) 0.32574(10) 0.0531(7) Uani d . 1 . .
H H21A 0.5438 0.6850 0.3005 0.064 Uiso calc R 1 . .
H H21B 0.6480 0.6078 0.3104 0.064 Uiso calc R 1 . .
C C22 0.4488(4) 0.5700(3) 0.31219(14) 0.0858(12) Uani d . 1 . .
H H22A 0.3639 0.5933 0.3291 0.103 Uiso calc R 1 . .
H H22B 0.4698 0.5161 0.3352 0.103 Uiso calc R 1 . .
C C23 0.4255(5) 0.5507(3) 0.24087(17) 0.1044(16) Uani d . 1 . .
H H23A 0.5147 0.5425 0.2215 0.125 Uiso calc R 1 . .
H H23B 0.3743 0.4966 0.2361 0.125 Uiso calc R 1 . .
C C24 0.3540(5) 0.6152(3) 0.20706(19) 0.1017(14) Uani d . 1 . .
H H24A 0.3438 0.5994 0.1617 0.153 Uiso calc R 1 . .
H H24B 0.4045 0.6690 0.2111 0.153 Uiso calc R 1 . .
H H24C 0.2640 0.6223 0.2248 0.153 Uiso calc R 1 . .
C C31 0.4585(2) 0.69867(18) 0.42244(10) 0.0432(6) Uani d . 1 . .
H H31A 0.3856 0.6552 0.4219 0.052 Uiso calc R 1 . .
H H31B 0.4785 0.7144 0.4677 0.052 Uiso calc R 1 . .
C C32 0.4051(3) 0.7766(2) 0.38756(12) 0.0551(7) Uani d . 1 . .
H H32A 0.3894 0.7630 0.3416 0.066 Uiso calc R 1 . .
H H32B 0.4734 0.8228 0.3911 0.066 Uiso calc R 1 . .
C C33 0.2732(3) 0.8065(2) 0.41532(13) 0.0550(7) Uani d . 1 . .
H H33A 0.2051 0.7602 0.4115 0.066 Uiso calc R 1 . .
H H33B 0.2891 0.8192 0.4614 0.066 Uiso calc R 1 . .
C C34 0.2171(4) 0.8853(3) 0.38171(17) 0.0761(10) Uani d . 1 . .
H H34A 0.1329 0.9029 0.4015 0.114 Uiso calc R 1 . .
H H34B 0.1982 0.8725 0.3363 0.114 Uiso calc R 1 . .
H H34C 0.2839 0.9315 0.3856 0.114 Uiso calc R 1 . .
C C41 0.6161(2) 0.58012(17) 0.43699(10) 0.0404(5) Uani d . 1 . .
H H41A 0.5374 0.5410 0.4325 0.048 Uiso calc R 1 . .
H H41B 0.6234 0.5985 0.4823 0.048 Uiso calc R 1 . .
C C42 0.7434(3) 0.53021(17) 0.42250(11) 0.0441(6) Uani d . 1 . .
H H42A 0.8242 0.5673 0.4287 0.053 Uiso calc R 1 . .
H H42B 0.7385 0.5110 0.3773 0.053 Uiso calc R 1 . .
C C43 0.7567(3) 0.45311(17) 0.46679(11) 0.0464(6) Uani d . 1 . .
H H43A 0.7564 0.4729 0.5118 0.056 Uiso calc R 1 . .
H H43B 0.6767 0.4157 0.4593 0.056 Uiso calc R 1 . .
C C44 0.8850(3) 0.40157(19) 0.45726(13) 0.0570(7) Uani d . 1 . .
H H44A 0.8882 0.3533 0.4871 0.086 Uiso calc R 1 . .
H H44B 0.9648 0.4379 0.4654 0.086 Uiso calc R 1 . .
H H44C 0.8848 0.3802 0.4132 0.086 Uiso calc R 1 . .
C C51 0.7038(3) 0.72033(18) 0.39848(11) 0.0454(6) Uani d . 1 . .
H H51A 0.6781 0.7702 0.3716 0.054 Uiso calc R 1 . .
H H51B 0.7824 0.6927 0.3788 0.054 Uiso calc R 1 . .
C C52 0.7496(3) 0.7524(2) 0.46443(13) 0.0550(7) Uani d . 1 . .
H H52A 0.6735 0.7825 0.4843 0.066 Uiso calc R 1 . .
H H52B 0.7762 0.7035 0.4921 0.066 Uiso calc R 1 . .
C C53 0.8687(3) 0.8124(2) 0.45910(16) 0.0638(8) Uani d . 1 . .
H H53A 0.8417 0.8602 0.4304 0.077 Uiso calc R 1 . .
H H53B 0.9442 0.7816 0.4394 0.077 Uiso calc R 1 . .
C C54 0.9186(5) 0.8482(3) 0.5233(2) 0.0880(12) Uani d . 1 . .
H H54A 0.9946 0.8873 0.5169 0.132 Uiso calc R 1 . .
H H54B 0.9490 0.8014 0.5515 0.132 Uiso calc R 1 . .
H H54C 0.8445 0.8791 0.5431 0.132 Uiso calc R 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 B1 C1 . . 113.1(2) ?
C11 B1 C3 . . 109.90(17) ?
C1 B1 C3 . . 106.64(19) ?
C11 B1 C5 . . 109.4(2) ?
C1 B1 C5 . . 111.48(19) ?
C3 B1 C5 . . 106.1(2) ?
C2 S1 C1 . . 99.11(13) ?
C4 S2 C3 . . 100.46(13) ?
C6 S3 C5 . . 100.82(16) ?
B1 C1 S1 . . 115.02(16) ?
B1 C1 H1A . . 108.5 ?
S1 C1 H1A . . 108.5 ?
B1 C1 H1B . . 108.5 ?
S1 C1 H1B . . 108.5 ?
H1A C1 H1B . . 107.5 ?
S1 C2 H2A . . 109.5 ?
S1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
S1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
B1 C3 S2 . . 114.75(16) ?
B1 C3 H3A . . 108.6 ?
S2 C3 H3A . . 108.6 ?
B1 C3 H3B . . 108.6 ?
S2 C3 H3B . . 108.6 ?
H3A C3 H3B . . 107.6 ?
S2 C4 H4A . . 109.5 ?
S2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
S2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
B1 C5 S3 . . 113.57(18) ?
B1 C5 H5A . . 108.9 ?
S3 C5 H5A . . 108.9 ?
B1 C5 H5B . . 108.9 ?
S3 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
S3 C6 H6A . . 109.5 ?
S3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
S3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C12 C11 C16 . . 115.1(2) ?
C12 C11 B1 . . 122.0(2) ?
C16 C11 B1 . . 122.8(2) ?
C11 C12 C13 . . 123.0(3) ?
C11 C12 H12 . . 118.5 ?
C13 C12 H12 . . 118.5 ?
C14 C13 C12 . . 119.6(3) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C15 C14 C13 . . 119.0(3) ?
C15 C14 H14 . . 120.5 ?
C13 C14 H14 . . 120.5 ?
C14 C15 C16 . . 120.6(3) ?
C14 C15 H15 . . 119.7 ?
C16 C15 H15 . . 119.7 ?
C15 C16 C11 . . 122.6(3) ?
C15 C16 H16 . . 118.7 ?
C11 C16 H16 . . 118.7 ?
C41 N1 C51 . . 111.63(18) ?
C41 N1 C21 . . 110.7(2) ?
C51 N1 C21 . . 106.63(18) ?
C41 N1 C31 . . 106.10(16) ?
C51 N1 C31 . . 110.8(2) ?
C21 N1 C31 . . 111.09(18) ?
C22 C21 N1 . . 115.5(2) ?
C22 C21 H21A . . 108.4 ?
N1 C21 H21A . . 108.4 ?
C22 C21 H21B . . 108.4 ?
N1 C21 H21B . . 108.4 ?
H21A C21 H21B . . 107.5 ?
C21 C22 C23 . . 113.2(3) ?
C21 C22 H22A . . 108.9 ?
C23 C22 H22A . . 108.9 ?
C21 C22 H22B . . 108.9 ?
C23 C22 H22B . . 108.9 ?
H22A C22 H22B . . 107.8 ?
C24 C23 C22 . . 113.6(4) ?
C24 C23 H23A . . 108.8 ?
C22 C23 H23A . . 108.8 ?
C24 C23 H23B . . 108.8 ?
C22 C23 H23B . . 108.8 ?
H23A C23 H23B . . 107.7 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C32 C31 N1 . . 116.09(18) ?
C32 C31 H31A . . 108.3 ?
N1 C31 H31A . . 108.3 ?
C32 C31 H31B . . 108.3 ?
N1 C31 H31B . . 108.3 ?
H31A C31 H31B . . 107.4 ?
C31 C32 C33 . . 110.8(2) ?
C31 C32 H32A . . 109.5 ?
C33 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
C33 C32 H32B . . 109.5 ?
H32A C32 H32B . . 108.1 ?
C34 C33 C32 . . 112.2(2) ?
C34 C33 H33A . . 109.2 ?
C32 C33 H33A . . 109.2 ?
C34 C33 H33B . . 109.2 ?
C32 C33 H33B . . 109.2 ?
H33A C33 H33B . . 107.9 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
N1 C41 C42 . . 116.60(18) ?
N1 C41 H41A . . 108.1 ?
C42 C41 H41A . . 108.1 ?
N1 C41 H41B . . 108.1 ?
C42 C41 H41B . . 108.1 ?
H41A C41 H41B . . 107.3 ?
C41 C42 C43 . . 109.9(2) ?
C41 C42 H42A . . 109.7 ?
C43 C42 H42A . . 109.7 ?
C41 C42 H42B . . 109.7 ?
C43 C42 H42B . . 109.7 ?
H42A C42 H42B . . 108.2 ?
C44 C43 C42 . . 113.2(2) ?
C44 C43 H43A . . 108.9 ?
C42 C43 H43A . . 108.9 ?
C44 C43 H43B . . 108.9 ?
C42 C43 H43B . . 108.9 ?
H43A C43 H43B . . 107.7 ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
N1 C51 C52 . . 116.39(18) ?
N1 C51 H51A . . 108.2 ?
C52 C51 H51A . . 108.2 ?
N1 C51 H51B . . 108.2 ?
C52 C51 H51B . . 108.2 ?
H51A C51 H51B . . 107.3 ?
C53 C52 C51 . . 110.1(2) ?
C53 C52 H52A . . 109.6 ?
C51 C52 H52A . . 109.6 ?
C53 C52 H52B . . 109.6 ?
C51 C52 H52B . . 109.6 ?
H52A C52 H52B . . 108.2 ?
C52 C53 C54 . . 113.0(3) ?
C52 C53 H53A . . 109.0 ?
C54 C53 H53A . . 109.0 ?
C52 C53 H53B . . 109.0 ?
C54 C53 H53B . . 109.0 ?
H53A C53 H53B . . 107.8 ?
C53 C54 H54A . . 109.5 ?
C53 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C53 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
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
B1 C11 . 1.635(3) ?
B1 C1 . 1.642(4) ?
B1 C3 . 1.651(3) ?
B1 C5 . 1.655(3) ?
S1 C2 . 1.796(3) ?
S1 C1 . 1.804(2) ?
S2 C4 . 1.799(3) ?
S2 C3 . 1.811(2) ?
S3 C6 . 1.796(4) ?
S3 C5 . 1.825(3) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C11 C12 . 1.390(4) ?
C11 C16 . 1.406(3) ?
C12 C13 . 1.396(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.391(5) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.369(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.387(4) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
N1 C41 . 1.513(3) ?
N1 C51 . 1.516(3) ?
N1 C21 . 1.529(3) ?
N1 C31 . 1.531(3) ?
C21 C22 . 1.511(5) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 C23 . 1.529(4) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C24 . 1.406(6) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C31 C32 . 1.507(4) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 C33 . 1.517(4) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 C34 . 1.514(4) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C41 C42 . 1.518(4) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C42 C43 . 1.525(3) ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
C43 C44 . 1.519(4) ?
C43 H43A . 0.9900 ?
C43 H43B . 0.9900 ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
C51 C52 . 1.518(4) ?
C51 H51A . 0.9900 ?
C51 H51B . 0.9900 ?
C52 C53 . 1.510(4) ?
C52 H52A . 0.9900 ?
C52 H52B . 0.9900 ?
C53 C54 . 1.519(5) ?
C53 H53A . 0.9900 ?
C53 H53B . 0.9900 ?
C54 H54A . 0.9800 ?
C54 H54B . 0.9800 ?
C54 H54C . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 B1 C1 S1 . . . . 63.1(2) ?
C3 B1 C1 S1 . . . . -176.06(15) ?
C5 B1 C1 S1 . . . . -60.7(3) ?
C2 S1 C1 B1 . . . . -175.47(18) ?
C11 B1 C3 S2 . . . . 62.7(2) ?
C1 B1 C3 S2 . . . . -60.2(2) ?
C5 B1 C3 S2 . . . . -179.10(16) ?
C4 S2 C3 B1 . . . . 166.25(18) ?
C11 B1 C5 S3 . . . . -175.62(18) ?
C1 B1 C5 S3 . . . . -49.8(3) ?
C3 B1 C5 S3 . . . . 65.9(2) ?
C6 S3 C5 B1 . . . . -139.8(2) ?
C1 B1 C11 C12 . . . . 31.9(3) ?
C3 B1 C11 C12 . . . . -87.1(3) ?
C5 B1 C11 C12 . . . . 156.8(2) ?
C1 B1 C11 C16 . . . . -151.8(2) ?
C3 B1 C11 C16 . . . . 89.2(3) ?
C5 B1 C11 C16 . . . . -26.9(3) ?
C16 C11 C12 C13 . . . . -0.6(4) ?
B1 C11 C12 C13 . . . . 176.0(2) ?
C11 C12 C13 C14 . . . . 1.0(4) ?
C12 C13 C14 C15 . . . . -1.0(4) ?
C13 C14 C15 C16 . . . . 0.6(4) ?
C14 C15 C16 C11 . . . . -0.2(4) ?
C12 C11 C16 C15 . . . . 0.2(3) ?
B1 C11 C16 C15 . . . . -176.3(2) ?
C41 N1 C21 C22 . . . . 58.3(3) ?
C51 N1 C21 C22 . . . . 179.9(3) ?
C31 N1 C21 C22 . . . . -59.3(3) ?
N1 C21 C22 C23 . . . . 177.0(3) ?
C21 C22 C23 C24 . . . . -77.8(5) ?
C41 N1 C31 C32 . . . . -177.9(2) ?
C51 N1 C31 C32 . . . . 60.7(3) ?
C21 N1 C31 C32 . . . . -57.6(3) ?
N1 C31 C32 C33 . . . . 175.7(2) ?
C31 C32 C33 C34 . . . . 179.5(3) ?
C51 N1 C41 C42 . . . . -56.3(3) ?
C21 N1 C41 C42 . . . . 62.3(3) ?
C31 N1 C41 C42 . . . . -177.1(2) ?
N1 C41 C42 C43 . . . . -178.7(2) ?
C41 C42 C43 C44 . . . . -177.6(2) ?
C41 N1 C51 C52 . . . . -56.9(3) ?
C21 N1 C51 C52 . . . . -177.9(2) ?
C31 N1 C51 C52 . . . . 61.1(3) ?
N1 C51 C52 C53 . . . . 178.9(2) ?
C51 C52 C53 C54 . . . . 179.1(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30655986
