#------------------------------------------------------------------------------
#$Date: 2024-06-01 05:13:58 +0300 (Sat, 01 Jun 2024) $
#$Revision: 292157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023145.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_2023145
loop_
_publ_author_name
'Näther, Christian'
'Jochim, Aleksej'
_publ_section_title
;
 Synthesis, crystal structure and thermal properties of a new polymorphic
 modification of diisothiocyanatotetrakis(4-methylpyridine)cobalt(II)
;
_journal_coeditor_code           JP2006
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              677
_journal_page_last               681
_journal_paper_doi               10.1107/S2056989024004997
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Co (N C S)2 (C6 H7 N1)4]'
_chemical_formula_moiety         'C26 H28 Co N6 S2'
_chemical_formula_sum            'C26 H28 Co N6 S2'
_chemical_formula_weight         547.59
_chemical_name_systematic
;
Diisothiocyanatotetrakis(4-methylpyridine)cobalt(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 113.370(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0089(7)
_cell_length_b                   9.7403(3)
_cell_length_c                   16.7516(6)
_cell_measurement_reflns_used    22661
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.005
_cell_measurement_theta_min      2.434
_cell_volume                     2847.15(18)
_computing_cell_refinement
;
X-AREA (Stoe, 2008)
;
_computing_data_collection
;
X-AREA (Stoe, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999) and XP in SHELXTL-PC (Sheldrick,
2008)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/4 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22646
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.005
_diffrn_reflns_theta_min         2.434
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_correction_T_min  0.7347
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe, 2008)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.338
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0526P)²+3.0556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                4740
_reflns_number_total             5557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jp2006.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023145
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.75009(3) 0.27830(5) 0.72802(3) 0.0598(2) Uani d 1 . .
N N1 0.83018(19) 0.4369(4) 0.7493(2) 0.0687(8) Uani d 1 . .
C C1 0.8514(2) 0.5485(4) 0.7635(3) 0.0700(10) Uani d 1 . .
S S1 0.88072(10) 0.70552(14) 0.78286(16) 0.1355(8) Uani d 1 . .
N N2 0.6711(2) 0.1190(3) 0.7075(2) 0.0706(9) Uani d 1 . .
C C2 0.6392(2) 0.0154(4) 0.6866(2) 0.0627(9) Uani d 1 . .
S S2 0.59471(9) -0.12915(13) 0.65766(9) 0.0953(4) Uani d 1 . .
N N11 0.81009(18) 0.1530(3) 0.6687(2) 0.0631(8) Uani d 1 . .
C C11 0.7743(2) 0.0719(4) 0.5998(3) 0.0734(11) Uani d 1 . .
H H11 0.719864 0.073772 0.573384 0.088 Uiso calc 1 . .
C C12 0.8125(3) -0.0137(5) 0.5657(3) 0.0798(12) Uani d 1 . .
H H12 0.784522 -0.067672 0.515937 0.096 Uiso calc 1 . .
C C13 0.8911(3) -0.0219(4) 0.6033(3) 0.0773(11) Uani d 1 . .
C C14 0.9283(2) 0.0599(5) 0.6740(3) 0.0729(11) Uani d 1 . .
H H14 0.982624 0.057449 0.702150 0.087 Uiso calc 1 . .
C C15 0.8869(2) 0.1452(4) 0.7040(2) 0.0674(10) Uani d 1 . .
H H15 0.914097 0.202117 0.752488 0.081 Uiso calc 1 . .
C C16 0.9359(4) -0.1151(6) 0.5673(4) 0.114(2) Uani d 1 . .
H H16A 0.943638 -0.204637 0.596216 0.171 Uiso calc 1 . .
H H16B 0.985779 -0.073434 0.578040 0.171 Uiso calc 1 . .
H H16C 0.907147 -0.127082 0.504637 0.171 Uiso calc 1 . .
N N21 0.69095(18) 0.4019(3) 0.7907(2) 0.0618(7) Uani d 1 . .
C C21 0.6878(2) 0.5394(4) 0.7865(3) 0.0666(10) Uani d 1 . .
H H21 0.711052 0.584993 0.753049 0.080 Uiso calc 1 . .
C C22 0.6527(2) 0.6173(4) 0.8283(3) 0.0705(10) Uani d 1 . .
H H22 0.652627 0.714535 0.823941 0.085 Uiso calc 1 . .
C C23 0.6172(2) 0.5543(4) 0.8771(3) 0.0678(10) Uani d 1 . .
C C24 0.6202(3) 0.4139(4) 0.8810(3) 0.0708(10) Uani d 1 . .
H H24 0.596838 0.365610 0.913386 0.085 Uiso calc 1 . .
C C25 0.6572(2) 0.3426(4) 0.8376(3) 0.0681(10) Uani d 1 . .
H H25 0.658601 0.245226 0.841550 0.082 Uiso calc 1 . .
C C26 0.5760(3) 0.6355(5) 0.9219(3) 0.0942(15) Uani d 1 . .
H H26A 0.579480 0.733587 0.911053 0.141 Uiso calc 1 . .
H H26B 0.599684 0.617846 0.984604 0.141 Uiso calc 1 . .
H H26C 0.522031 0.607787 0.899158 0.141 Uiso calc 1 . .
N N31 0.82027(19) 0.1859(3) 0.8531(2) 0.0627(8) Uani d 1 . .
C C31 0.8626(3) 0.2631(4) 0.9211(3) 0.0714(11) Uani d 1 . .
H H31 0.861677 0.359849 0.913605 0.086 Uiso calc 1 . .
C C32 0.9076(3) 0.2104(4) 1.0015(3) 0.0767(12) Uani d 1 . .
H H32 0.937495 0.270155 1.047220 0.092 Uiso calc 1 . .
C C33 0.9093(3) 0.0714(4) 1.0156(3) 0.0715(10) Uani d 1 . .
C C34 0.8663(3) -0.0092(4) 0.9449(3) 0.0780(12) Uani d 1 . .
H H34 0.866465 -0.106195 0.950902 0.094 Uiso calc 1 . .
C C35 0.8234(2) 0.0505(4) 0.8662(3) 0.0709(11) Uani d 1 . .
H H35 0.794590 -0.007362 0.818849 0.085 Uiso calc 1 . .
C C36 0.9558(3) 0.0107(5) 1.1038(3) 0.0936(15) Uani d 1 . .
H H36A 0.979077 0.084740 1.145571 0.140 Uiso calc 1 . .
H H36B 0.996251 -0.047877 1.099818 0.140 Uiso calc 1 . .
H H36C 0.922411 -0.044334 1.123206 0.140 Uiso calc 1 . .
N N41 0.67845(18) 0.3624(3) 0.6016(2) 0.0622(8) Uani d 1 . .
C C41 0.6027(2) 0.3398(4) 0.5677(2) 0.0625(9) Uani d 1 . .
H H41 0.580692 0.296345 0.603153 0.075 Uiso calc 1 . .
C C42 0.5553(2) 0.3761(4) 0.4845(3) 0.0641(9) Uani d 1 . .
H H42 0.501995 0.356864 0.463767 0.077 Uiso calc 1 . .
C C43 0.5844(2) 0.4403(4) 0.4309(2) 0.0675(10) Uani d 1 . .
C C44 0.6623(3) 0.4658(4) 0.4658(3) 0.0716(10) Uani d 1 . .
H H44 0.685217 0.510643 0.431756 0.086 Uiso calc 1 . .
C C45 0.7068(2) 0.4263(4) 0.5496(3) 0.0676(10) Uani d 1 . .
H H45 0.760195 0.445089 0.571864 0.081 Uiso calc 1 . .
C C46 0.5336(3) 0.4760(5) 0.3387(3) 0.0888(14) Uani d 1 . .
H H46A 0.561211 0.537278 0.314717 0.133 Uiso calc 1 . .
H H46B 0.487385 0.522127 0.337480 0.133 Uiso calc 1 . .
H H46C 0.519184 0.391905 0.303875 0.133 Uiso calc 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'
Co Co 0.3494 0.9721 '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
N2 Co1 N1 . . 179.47(14) y
N2 Co1 N11 . . 88.91(13) y
N1 Co1 N11 . . 90.82(13) y
N2 Co1 N41 . . 89.29(12) y
N1 Co1 N41 . . 91.17(12) y
N11 Co1 N41 . . 90.33(12) y
N2 Co1 N21 . . 90.86(13) y
N1 Co1 N21 . . 89.41(13) y
N11 Co1 N21 . . 178.63(12) y
N41 Co1 N21 . . 91.01(12) y
N2 Co1 N31 . . 88.72(13) y
N1 Co1 N31 . . 90.82(12) y
N11 Co1 N31 . . 88.60(12) y
N41 Co1 N31 . . 177.75(12) y
N21 Co1 N31 . . 90.05(12) y
C1 N1 Co1 . . 154.4(3) ?
N1 C1 S1 . . 179.7(5) ?
C2 N2 Co1 . . 162.3(4) ?
N2 C2 S2 . . 180.0(5) ?
C11 N11 C15 . . 115.9(4) ?
C11 N11 Co1 . . 123.2(3) ?
C15 N11 Co1 . . 120.7(3) ?
N11 C11 C12 . . 123.0(4) ?
N11 C11 H11 . . 118.5 ?
C12 C11 H11 . . 118.5 ?
C11 C12 C13 . . 120.3(4) ?
C11 C12 H12 . . 119.9 ?
C13 C12 H12 . . 119.9 ?
C14 C13 C12 . . 117.2(4) ?
C14 C13 C16 . . 120.7(5) ?
C12 C13 C16 . . 122.0(5) ?
C13 C14 C15 . . 119.7(4) ?
C13 C14 H14 . . 120.2 ?
C15 C14 H14 . . 120.2 ?
N11 C15 C14 . . 123.8(4) ?
N11 C15 H15 . . 118.1 ?
C14 C15 H15 . . 118.1 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C25 N21 C21 . . 116.4(4) ?
C25 N21 Co1 . . 120.5(3) ?
C21 N21 Co1 . . 123.2(3) ?
N21 C21 C22 . . 123.1(4) ?
N21 C21 H21 . . 118.5 ?
C22 C21 H21 . . 118.5 ?
C21 C22 C23 . . 120.2(4) ?
C21 C22 H22 . . 119.9 ?
C23 C22 H22 . . 119.9 ?
C24 C23 C22 . . 116.6(4) ?
C24 C23 C26 . . 121.4(4) ?
C22 C23 C26 . . 122.0(4) ?
C23 C24 C25 . . 119.8(4) ?
C23 C24 H24 . . 120.1 ?
C25 C24 H24 . . 120.1 ?
N21 C25 C24 . . 124.0(4) ?
N21 C25 H25 . . 118.0 ?
C24 C25 H25 . . 118.0 ?
C23 C26 H26A . . 109.5 ?
C23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C35 N31 C31 . . 116.4(3) ?
C35 N31 Co1 . . 122.4(3) ?
C31 N31 Co1 . . 121.2(3) ?
N31 C31 C32 . . 123.7(4) ?
N31 C31 H31 . . 118.2 ?
C32 C31 H31 . . 118.2 ?
C33 C32 C31 . . 120.0(4) ?
C33 C32 H32 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
C32 C33 C34 . . 116.5(4) ?
C32 C33 C36 . . 121.3(4) ?
C34 C33 C36 . . 122.2(4) ?
C35 C34 C33 . . 120.3(4) ?
C35 C34 H34 . . 119.8 ?
C33 C34 H34 . . 119.8 ?
N31 C35 C34 . . 123.1(4) ?
N31 C35 H35 . . 118.4 ?
C34 C35 H35 . . 118.4 ?
C33 C36 H36A . . 109.5 ?
C33 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C33 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C41 N41 C45 . . 116.2(3) ?
C41 N41 Co1 . . 120.2(3) ?
C45 N41 Co1 . . 123.3(3) ?
N41 C41 C42 . . 123.4(4) ?
N41 C41 H41 . . 118.3 ?
C42 C41 H41 . . 118.3 ?
C41 C42 C43 . . 120.5(4) ?
C41 C42 H42 . . 119.8 ?
C43 C42 H42 . . 119.8 ?
C42 C43 C44 . . 116.5(4) ?
C42 C43 C46 . . 121.0(4) ?
C44 C43 C46 . . 122.5(4) ?
C45 C44 C43 . . 120.2(4) ?
C45 C44 H44 . . 119.9 ?
C43 C44 H44 . . 119.9 ?
N41 C45 C44 . . 123.3(4) ?
N41 C45 H45 . . 118.4 ?
C44 C45 H45 . . 118.4 ?
C43 C46 H46A . . 109.5 ?
C43 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C43 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 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
Co1 N2 . 2.091(3) y
Co1 N1 . 2.097(3) y
Co1 N11 . 2.162(3) y
Co1 N41 . 2.173(3) y
Co1 N21 . 2.180(3) y
Co1 N31 . 2.183(3) y
N1 C1 . 1.151(5) ?
C1 S1 . 1.616(4) ?
N2 C2 . 1.158(5) ?
C2 S2 . 1.614(4) ?
N11 C11 . 1.341(5) ?
N11 C15 . 1.342(5) ?
C11 C12 . 1.370(6) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.375(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.368(6) ?
C13 C16 . 1.523(7) ?
C14 C15 . 1.370(6) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
N21 C25 . 1.327(5) ?
N21 C21 . 1.341(5) ?
C21 C22 . 1.372(6) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.392(6) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.369(6) ?
C23 C26 . 1.506(6) ?
C24 C25 . 1.384(6) ?
C24 H24 . 0.9500 ?
C25 H25 . 0.9500 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
N31 C35 . 1.334(5) ?
N31 C31 . 1.336(5) ?
C31 C32 . 1.376(6) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.372(6) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.385(6) ?
C33 C36 . 1.509(6) ?
C34 C35 . 1.375(5) ?
C34 H34 . 0.9500 ?
C35 H35 . 0.9500 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
N41 C41 . 1.340(5) ?
N41 C45 . 1.345(5) ?
C41 C42 . 1.373(5) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.378(6) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.382(6) ?
C43 C46 . 1.501(5) ?
C44 C45 . 1.376(5) ?
C44 H44 . 0.9500 ?
C45 H45 . 0.9500 ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C14 H14 S1 2_746 0.95 2.89 3.692(5) 142.4
C22 H22 S2 1_565 0.95 2.98 3.604(4) 124.8
C25 H25 N2 . 0.95 2.65 3.164(6) 114.3
C31 H31 N1 . 0.95 2.68 3.181(5) 113.5
C35 H35 N2 . 0.95 2.65 3.129(5) 111.6
C41 H41 N2 . 0.95 2.57 3.062(5) 112.5
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
C15 N11 C11 C12 . . . . -0.6(6) ?
Co1 N11 C11 C12 . . . . -175.9(3) ?
N11 C11 C12 C13 . . . . 1.5(7) ?
C11 C12 C13 C14 . . . . -1.0(7) ?
C11 C12 C13 C16 . . . . -179.7(5) ?
C12 C13 C14 C15 . . . . -0.2(6) ?
C16 C13 C14 C15 . . . . 178.5(4) ?
C11 N11 C15 C14 . . . . -0.7(6) ?
Co1 N11 C15 C14 . . . . 174.7(3) ?
C13 C14 C15 N11 . . . . 1.1(7) ?
C25 N21 C21 C22 . . . . 0.5(6) ?
Co1 N21 C21 C22 . . . . -177.8(3) ?
N21 C21 C22 C23 . . . . -0.8(6) ?
C21 C22 C23 C24 . . . . 0.5(6) ?
C21 C22 C23 C26 . . . . -178.2(4) ?
C22 C23 C24 C25 . . . . 0.0(6) ?
C26 C23 C24 C25 . . . . 178.7(4) ?
C21 N21 C25 C24 . . . . 0.0(6) ?
Co1 N21 C25 C24 . . . . 178.4(3) ?
C23 C24 C25 N21 . . . . -0.3(7) ?
C35 N31 C31 C32 . . . . -0.3(7) ?
Co1 N31 C31 C32 . . . . 179.7(4) ?
N31 C31 C32 C33 . . . . -1.4(8) ?
C31 C32 C33 C34 . . . . 2.3(7) ?
C31 C32 C33 C36 . . . . -177.9(5) ?
C32 C33 C34 C35 . . . . -1.5(7) ?
C36 C33 C34 C35 . . . . 178.6(5) ?
C31 N31 C35 C34 . . . . 1.1(7) ?
Co1 N31 C35 C34 . . . . -178.9(4) ?
C33 C34 C35 N31 . . . . -0.2(8) ?
C45 N41 C41 C42 . . . . 1.2(6) ?
Co1 N41 C41 C42 . . . . -172.4(3) ?
N41 C41 C42 C43 . . . . -0.5(6) ?
C41 C42 C43 C44 . . . . -0.4(6) ?
C41 C42 C43 C46 . . . . 177.8(4) ?
C42 C43 C44 C45 . . . . 0.6(6) ?
C46 C43 C44 C45 . . . . -177.5(4) ?
C41 N41 C45 C44 . . . . -0.9(6) ?
Co1 N41 C45 C44 . . . . 172.4(3) ?
C43 C44 C45 N41 . . . . 0.0(7) ?
