#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007134.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_2007134
loop_
_publ_author_name
'Steen B. Schougaard'
'Thomas Pittelkow'
'Frederik Krebs'
'Sine Larsen'
'Henning O. Sørensen'
'Daniel R. Greve'
'Thomas Bjørnholm'
_publ_section_title
;
 Bis(tetra-n-butylammonium)
 Bis[(4-cyanophenyl)dithiocarbimato(2--)-S,S']nickel(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              470
_journal_page_last               473
_journal_paper_doi               10.1107/S0108270197016971
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C16 H36 N)2 [Ni(C8 H4 N2 S2)2]'
_chemical_formula_sum            'C48 H80 N6 Ni S4'
_chemical_formula_weight         928.13
_chemical_name_systematic
;
 Bis[tetra-n-butylammonium]Bis[(4-cyanophenyl)dithocarbimato]Nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.31(2)
_cell_angle_beta                 94.12(3)
_cell_angle_gamma                90.67(2)
_cell_formula_units_Z            1
_cell_length_a                   8.540(3)
_cell_length_b                   9.536(2)
_cell_length_c                   15.819(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    122.0(5)
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      19.45
_cell_volume                     1282.6(7)
_computing_cell_refinement       XPRESS
_computing_data_collection       'Enraf-Nonius (Reference?) XPRESS'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122.0(5)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω--2θ
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12294
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Neddle
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.474
_refine_ls_goodness_of_fit_obs   2.639
_refine_ls_hydrogen_treatment
;
H atoms refined with individual isotropic displacement parameters
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         11248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.475
_refine_ls_restrained_S_obs      2.639
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_obs          .0352
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0621
_refine_ls_wR_factor_obs         .0607
_reflns_number_observed          9544
_reflns_number_total             11260
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1504.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ni .0000 .0000 .0000 .01529(4) Uani d S 1 . Ni
S1 -.00188(3) -.11245(3) -.12540(2) .01831(5) Uani d . 1 . S
S2 -.20241(3) .09725(3) -.06650(2) .01894(5) Uani d . 1 . S
C1 -.16241(11) -.00767(10) -.15630(7) .0185(2) Uani d . 1 . C
C2 -.20302(12) -.08305(11) -.30043(7) .0220(2) Uani d . 1 . C
C3 -.1924(2) -.01908(13) -.37744(7) .0317(3) Uani d . 1 . C
C4 -.1593(2) -.09608(13) -.45016(7) .0316(3) Uani d . 1 . C
C5 -.13666(12) -.24075(11) -.44840(7) .0227(2) Uani d . 1 . C
C6 -.15099(13) -.30682(11) -.37288(7) .0231(2) Uani d . 1 . C
C7 -.18558(13) -.22913(11) -.30010(7) .0227(2) Uani d . 1 . C
C8 -.09586(13) -.31856(12) -.52429(7) .0260(2) Uani d . 1 . C
C9 .77511(11) .65316(10) .20458(6) .0161(2) Uani d . 1 . C
C10 .92714(12) .66050(11) .16100(8) .0220(2) Uani d . 1 . C
C11 .99948(14) .51549(12) .15791(9) .0294(3) Uani d . 1 . C
C12 1.14943(15) .50867(14) .11269(10) .0342(3) Uani d . 1 . C
C13 .64309(11) .83077(10) .11280(6) .0153(2) Uani d . 1 . C
C14 .57345(12) .71864(10) .04851(6) .0162(2) Uani d . 1 . C
C15 .55646(13) .77717(10) -.03926(6) .0189(2) Uani d . 1 . C
C16 .46857(15) .67506(12) -.10369(7) .0259(2) Uani d . 1 . C
C17 .51701(11) .74667(10) .23721(6) .0165(2) Uani d . 1 . C
C18 .52217(12) .73119(11) .33231(7) .0200(2) Uani d . 1 . C
C19 .37660(13) .65192(12) .35555(7) .0237(2) Uani d . 1 . C
C20 .3654(2) .65481(14) .45091(8) .0311(3) Uani d . 1 . C
C21 .75849(11) .90137(10) .25704(6) .0159(2) Uani d . 1 . C
C22 .67346(12) 1.04088(10) .26093(6) .0176(2) Uani d . 1 . C
C23 .75303(13) 1.13740(11) .33211(7) .0220(2) Uani d . 1 . C
C24 .7023(2) 1.28906(12) .32909(8) .0303(3) Uani d . 1 . C
N1 -.23754(11) .00281(9) -.22951(6) .0234(2) Uani d . 1 . N
N2 -.06341(13) -.37714(11) -.58564(6) .0343(2) Uani d . 1 . N
N3 .67357(9) .78363(8) .20283(5) .01404(14) Uani d . 1 . N
H1 -.2039(16) .0791(15) -.3774(9) .042(4) Uiso d . 1 . H
H2 -.1528(15) -.0510(14) -.5009(8) .037(4) Uiso d . 1 . H
H3 -.1360(14) -.4075(13) -.3719(8) .027(3) Uiso d . 1 . H
H4 -.1965(14) -.2738(13) -.2481(8) .028(3) Uiso d . 1 . H
H5 .7079(13) .5748(11) .1771(7) .015(3) Uiso d . 1 . H
H6 .7977(12) .6362(11) .2645(7) .016(3) Uiso d . 1 . H
H7 .9989(14) .7234(13) .1925(7) .024(3) Uiso d . 1 . H
H8 .9095(15) .6949(13) .1018(8) .035(4) Uiso d . 1 . H
H9 .9174(18) .4500(16) .1265(9) .050(4) Uiso d . 1 . H
H10 1.0186(17) .4841(16) .2139(10) .053(5) Uiso d . 1 . H
H11 1.1925(18) .4130(17) .1115(9) .054(4) Uiso d . 1 . H
H12 1.1262(18) .5398(17) .0548(10) .058(5) Uiso d . 1 . H
H13 1.2372(19) .5697(17) .1415(10) .062(5) Uiso d . 1 . H
H14 .5678(13) .9055(11) .1177(7) .015(3) Uiso d . 1 . H
H15 .7405(13) .8670(11) .0962(7) .015(3) Uiso d . 1 . H
H16 .4722(14) .6852(12) .0633(7) .022(3) Uiso d . 1 . H
H17 .6387(13) .6382(12) .0439(7) .018(3) Uiso d . 1 . H
H18 .6611(14) .7970(12) -.0577(7) .022(3) Uiso d . 1 . H
H19 .5033(14) .8616(13) -.0362(7) .025(3) Uiso d . 1 . H
H20 .5150(15) .5806(14) -.1021(8) .035(4) Uiso d . 1 . H
H21 .4686(16) .7029(14) -.1603(9) .043(4) Uiso d . 1 . H
H22 .3570(16) .6618(14) -.0920(8) .036(4) Uiso d . 1 . H
H23 .4808(13) .6560(12) .2066(7) .019(3) Uiso d . 1 . H
H24 .4407(13) .8196(12) .2217(7) .017(3) Uiso d . 1 . H
H25 .5284(14) .8249(13) .3629(7) .025(3) Uiso d . 1 . H
H26 .6153(15) .6805(13) .3529(8) .028(3) Uiso d . 1 . H
H27 .2814(14) .6900(13) .3265(7) .025(3) Uiso d . 1 . H
H28 .3773(15) .5562(14) .3317(8) .034(4) Uiso d . 1 . H
H29 .4625(17) .6181(15) .4806(9) .045(4) Uiso d . 1 . H
H30 .3583(16) .7487(15) .4728(9) .040(4) Uiso d . 1 . H
H31 .2770(18) .6019(16) .4660(9) .051(4) Uiso d . 1 . H
H32 .8596(13) .9151(11) .2343(7) .015(3) Uiso d . 1 . H
H33 .7797(12) .8654(11) .3131(7) .015(3) Uiso d . 1 . H
H34 .5602(14) 1.0307(12) .2698(7) .022(3) Uiso d . 1 . H
H35 .6772(14) 1.0836(12) .2073(7) .023(3) Uiso d . 1 . H
H36 .7306(14) 1.0965(13) .3880(8) .029(3) Uiso d . 1 . H
H37 .8658(15) 1.1310(13) .3312(8) .030(3) Uiso d . 1 . H
H38 .7536(15) 1.3440(13) .3755(8) .031(3) Uiso d . 1 . H
H39 .5883(17) 1.2932(14) .3332(8) .035(4) Uiso d . 1 . H
H40 .7301(16) 1.3286(15) .2772(9) .043(4) Uiso d . 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'
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'
Ni Ni 0.3393 1.1124 '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
S1 Ni S1 2 . 180.0 no
S1 Ni S2 2 2 79.38(3) no
S1 Ni S2 . 2 100.62(3) yes
S1 Ni S2 2 . 100.63(3) no
S1 Ni S2 . . 79.37(3) yes
S2 Ni S2 2 . 180.0 no
C1 S1 Ni . . 86.92(4) yes
C1 S2 Ni . . 87.27(4) yes
N1 C1 S2 . . 122.78(8) yes
N1 C1 S1 . . 130.75(8) yes
S2 C1 S1 . . 106.37(6) yes
N1 C2 C7 . . 124.27(10) yes
N1 C2 C3 . . 117.53(10) yes
C7 C2 C3 . . 118.14(10) yes
C4 C3 C2 . . 121.16(11) yes
C4 C3 H1 . . 120.9(8) no
C2 C3 H1 . . 117.9(8) no
C3 C4 C5 . . 120.17(11) yes
C3 C4 H2 . . 119.6(8) no
C5 C4 H2 . . 120.2(8) no
C6 C5 C4 . . 119.46(10) yes
C6 C5 C8 . . 121.18(10) yes
C4 C5 C8 . . 119.34(10) yes
C7 C6 C5 . . 120.14(10) yes
C7 C6 H3 . . 120.5(7) no
C5 C6 H3 . . 119.4(7) no
C6 C7 C2 . . 120.85(10) yes
C6 C7 H4 . . 120.7(7) no
C2 C7 H4 . . 118.4(7) no
N2 C8 C5 . . 178.20(12) yes
C10 C9 N3 . . 116.41(8) no
C10 C9 H5 . . 109.4(6) no
N3 C9 H5 . . 106.0(6) no
C10 C9 H6 . . 109.8(6) no
N3 C9 H6 . . 105.9(6) no
H5 C9 H6 . . 109.1(9) no
C9 C10 C11 . . 108.72(9) no
C9 C10 H7 . . 110.0(7) no
C11 C10 H7 . . 108.1(7) no
C9 C10 H8 . . 111.6(7) no
C11 C10 H8 . . 110.5(7) no
H7 C10 H8 . . 107.9(10) no
C12 C11 C10 . . 113.49(10) no
C12 C11 H9 . . 109.5(8) no
C10 C11 H9 . . 106.0(8) no
C12 C11 H10 . . 109.5(9) no
C10 C11 H10 . . 110.5(9) no
H9 C11 H10 . . 107.7(12) no
C11 C12 H11 . . 111.3(9) no
C11 C12 H12 . . 108.0(9) no
H11 C12 H12 . . 111.3(12) no
C11 C12 H13 . . 113.6(9) no
H11 C12 H13 . . 104.2(12) no
H12 C12 H13 . . 108.5(13) no
C14 C13 N3 . . 115.09(8) no
C14 C13 H14 . . 108.2(6) no
N3 C13 H14 . . 104.7(6) no
C14 C13 H15 . . 111.4(6) no
N3 C13 H15 . . 107.0(7) no
H14 C13 H15 . . 110.2(9) no
C13 C14 C15 . . 109.72(8) no
C13 C14 H16 . . 111.9(7) no
C15 C14 H16 . . 109.4(7) no
C13 C14 H17 . . 112.4(7) no
C15 C14 H17 . . 106.7(7) no
H16 C14 H17 . . 106.6(9) no
C16 C15 C14 . . 111.61(9) no
C16 C15 H18 . . 109.7(7) no
C14 C15 H18 . . 109.0(7) no
C16 C15 H19 . . 109.5(7) no
C14 C15 H19 . . 109.4(7) no
H18 C15 H19 . . 107.6(10) no
C15 C16 H20 . . 110.6(7) no
C15 C16 H21 . . 113.4(8) no
H20 C16 H21 . . 107.7(11) no
C15 C16 H22 . . 112.7(7) no
H20 C16 H22 . . 105.5(10) no
H21 C16 H22 . . 106.5(11) no
C18 C17 N3 . . 115.25(8) no
C18 C17 H23 . . 109.5(6) no
N3 C17 H23 . . 106.1(6) no
C18 C17 H24 . . 109.2(6) no
N3 C17 H24 . . 108.4(6) no
H23 C17 H24 . . 108.0(9) no
C17 C18 C19 . . 110.48(9) no
C17 C18 H25 . . 110.2(7) no
C19 C18 H25 . . 109.5(7) no
C17 C18 H26 . . 111.9(7) no
C19 C18 H26 . . 108.3(7) no
H25 C18 H26 . . 106.3(10) no
C20 C19 C18 . . 111.68(10) no
C20 C19 H27 . . 111.5(7) no
C18 C19 H27 . . 110.1(7) no
C20 C19 H28 . . 110.7(8) no
C18 C19 H28 . . 109.8(8) no
H27 C19 H28 . . 102.7(10) no
C19 C20 H29 . . 111.7(8) no
C19 C20 H30 . . 109.8(8) no
H29 C20 H30 . . 105.1(11) no
C19 C20 H31 . . 112.1(9) no
H29 C20 H31 . . 108.7(12) no
H30 C20 H31 . . 109.3(12) no
N3 C21 C22 . . 115.36(8) no
N3 C21 H32 . . 107.2(6) no
C22 C21 H32 . . 109.1(6) no
N3 C21 H33 . . 106.1(6) no
C22 C21 H33 . . 112.1(6) no
H32 C21 H33 . . 106.5(9) no
C21 C22 C23 . . 109.16(8) no
C21 C22 H34 . . 113.3(7) no
C23 C22 H34 . . 109.5(7) no
C21 C22 H35 . . 109.5(7) no
C23 C22 H35 . . 110.0(7) no
H34 C22 H35 . . 105.3(9) no
C24 C23 C22 . . 113.45(9) no
C24 C23 H36 . . 111.7(7) no
C22 C23 H36 . . 107.3(7) no
C24 C23 H37 . . 110.7(7) no
C22 C23 H37 . . 109.8(7) no
H36 C23 H37 . . 103.4(10) no
C23 C24 H38 . . 109.9(8) no
C23 C24 H39 . . 109.0(8) no
H38 C24 H39 . . 109.1(11) no
C23 C24 H40 . . 111.0(8) no
H38 C24 H40 . . 107.8(11) no
H39 C24 H40 . . 110.0(11) no
C1 N1 C2 . . 121.49(9) yes
C21 N3 C17 . . 111.36(8) no
C21 N3 C9 . . 108.65(7) no
C17 N3 C9 . . 107.87(7) no
C21 N3 C13 . . 108.81(7) no
C17 N3 C13 . . 108.80(7) no
C9 N3 C13 . . 111.37(7) no
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
Ni S1 2 2.1987(8) no
Ni S1 . 2.1988(8) yes
Ni S2 2 2.2008(7) no
Ni S2 . 2.2009(7) yes
S1 C1 . 1.7633(11) yes
S2 C1 . 1.7461(12) yes
C1 N1 . 1.2926(14) yes
C2 N1 . 1.4010(14) yes
C2 C7 . 1.4030(15) yes
C2 C3 . 1.402(2) yes
C3 C4 . 1.377(2) yes
C3 H1 . .943(14) no
C4 C5 . 1.397(2) yes
C4 H2 . .936(13) no
C5 C6 . 1.395(2) yes
C5 C8 . 1.441(2) yes
C6 C7 . 1.385(2) yes
C6 H3 . .971(12) no
C7 H4 . .958(12) no
C8 N2 . 1.1448(15) yes
C9 C10 . 1.5158(15) no
C9 N3 . 1.5253(12) no
C9 H5 . .997(11) no
C9 H6 . .977(11) no
C10 C11 . 1.5209(15) no
C10 H7 . .947(12) no
C10 H8 . 1.012(13) no
C11 C12 . 1.511(2) no
C11 H9 . 1.015(15) no
C11 H10 . .95(2) no
C12 H11 . .99(2) no
C12 H12 . .99(2) no
C12 H13 . 1.01(2) no
C13 C14 . 1.5179(14) no
C13 N3 . 1.5238(13) no
C13 H14 . .969(11) no
C13 H15 . .957(11) no
C14 C15 . 1.5241(15) no
C14 H16 . .967(12) no
C14 H17 . .956(11) no
C15 C16 . 1.519(2) no
C15 H18 . .979(12) no
C15 H19 . .929(12) no
C16 H20 . .990(13) no
C16 H21 . .948(14) no
C16 H22 . .991(14) no
C17 C18 . 1.518(2) no
C17 N3 . 1.5241(13) no
C17 H23 . 1.000(11) no
C17 H24 . .988(11) no
C18 C19 . 1.526(2) no
C18 H25 . .990(12) no
C18 H26 . .981(12) no
C19 C20 . 1.517(2) no
C19 H27 . .988(12) no
C19 H28 . .968(13) no
C20 H29 . 1.000(14) no
C20 H30 . .946(14) no
C20 H31 . .95(2) no
C21 N3 . 1.5173(13) no
C21 C22 . 1.5234(14) no
C21 H32 . .969(11) no
C21 H33 . .975(11) no
C22 C23 . 1.5273(15) no
C22 H34 . .992(12) no
C22 H35 . .964(12) no
C23 C24 . 1.517(2) no
C23 H36 . 1.017(12) no
C23 H37 . .967(13) no
C24 H38 . .954(13) no
C24 H39 . .981(14) no
C24 H40 . .966(14) no
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
_geom_torsion_publ_flag
S1 Ni S1 C1 2 -51.2(11) no
S2 Ni S1 C1 2 -178.27(3) no
S2 Ni S1 C1 . 1.73(3) yes
S1 Ni S2 C1 2 178.25(3) no
S1 Ni S2 C1 . -1.75(3) no
S2 Ni S2 C1 2 50.3(9) no
Ni S2 C1 N1 . -174.57(9) yes
Ni S2 C1 S1 . 2.23(4) no
Ni S1 C1 N1 . 174.22(10) no
Ni S1 C1 S2 . -2.24(4) no
N1 C2 C3 C4 . -179.83(11) no
C7 C2 C3 C4 . -2.7(2) no
C2 C3 C4 C5 . 0.4(2) no
C3 C4 C5 C6 . 1.3(2) no
C3 C4 C5 C8 . -177.50(11) no
C4 C5 C6 C7 . -0.7(2) no
C8 C5 C6 C7 . 178.02(10) no
C5 C6 C7 C2 . -1.5(2) no
N1 C2 C7 C6 . -179.84(10) no
C3 C2 C7 C6 . 3.2(2) no
C6 C5 C8 N2 . -18.E1(10) no
C4 C5 C8 N2 . 2.(4) no
N3 C9 C10 C11 . -171.75(9) no
C9 C10 C11 C12 . 177.86(11) no
N3 C13 C14 C15 . -177.24(8) no
C13 C14 C15 C16 . -172.87(9) no
N3 C17 C18 C19 . -162.54(8) no
C17 C18 C19 C20 . -170.95(9) no
N3 C21 C22 C23 . 167.37(8) no
C21 C22 C23 C24 . 166.95(10) no
S2 C1 N1 C2 . -179.88(8) yes
S1 C1 N1 C2 . 4.2(2) yes
C7 C2 N1 C1 . 47.4(2) yes
C3 C2 N1 C1 . -135.64(11) yes
C22 C21 N3 C17 . -62.28(11) no
C22 C21 N3 C9 . 179.06(8) no
C22 C21 N3 C13 . 57.64(10) no
C18 C17 N3 C21 . -46.16(11) no
C18 C17 N3 C9 . 72.97(10) no
C18 C17 N3 C13 . -166.08(8) no
C10 C9 N3 C21 . -67.86(11) no
C10 C9 N3 C17 . 171.30(8) no
C10 C9 N3 C13 . 51.98(11) no
C14 C13 N3 C21 . 174.03(8) no
C14 C13 N3 C17 . -64.48(10) no
C14 C13 N3 C9 . 54.29(10) no
