#------------------------------------------------------------------------------
#$Date: 2022-02-26 01:52:28 +0200 (Sat, 26 Feb 2022) $
#$Revision: 273171 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709606.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_7709606
loop_
_publ_author_name
'Plyuta, Nataliya'
'Petrusenko, Svitlana R.'
'Kokozay, Vladimir'
'Cauchy, Thomas'
'Lloret, Francesc'
'Julve, Miguel'
'Cano, Joan'
'Avarvari, Narcis'
_publ_section_title
;
 Field-induced mononuclear cobalt(II) single-molecule magnet (SMM) based
 on a benzothiadiazole-ortho-vanillin ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04274B
_journal_year                    2022
_chemical_formula_moiety         'C28 H20 Co N6 O4 S2, C H2 Cl2'
_chemical_formula_sum            'C29 H22 Cl2 Co N6 O4 S2'
_chemical_formula_weight         712.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.231(5)
_cell_angle_beta                 111.019(6)
_cell_angle_gamma                114.765(6)
_cell_formula_units_Z            2
_cell_length_a                   11.0894(7)
_cell_length_b                   12.3519(8)
_cell_length_c                   13.0378(8)
_cell_measurement_reflns_used    2887
_cell_measurement_temperature    149.3(4)
_cell_measurement_theta_max      72.1080
_cell_measurement_theta_min      3.6860
_cell_volume                     1488.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      149.3(4)
_diffrn_detector_area_resol_mean 5.1990
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source
'SuperNova(Cu)micro-focus sealed X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10877
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        69.500
_diffrn_reflns_theta_max         73.777
_diffrn_reflns_theta_min         3.694
_exptl_absorpt_coefficient_mu    7.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       needle
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.669
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1225P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4230
_reflns_number_total             5673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04274b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        1488.43(18)
_cod_database_code               7709606
_shelx_shelxl_version_number     2016/4
_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, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2988(5) 0.2093(4) 0.6636(4) 0.0247(9) Uani 1 1 d . . . . .
C2 C 0.4087(5) 0.2078(5) 0.7613(4) 0.0278(10) Uani 1 1 d . . . . .
C3 C 0.4460(5) 0.1108(5) 0.7640(4) 0.0288(10) Uani 1 1 d . . . . .
H3 H 0.516982 0.106694 0.826846 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3730(5) 0.0243(4) 0.6702(4) 0.0277(10) Uani 1 1 d . . . . .
H4 H 0.395415 -0.040402 0.671053 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2638(5) 0.0258(4) 0.5703(4) 0.0260(10) Uani 1 1 d . . . . .
H5 H 0.219615 -0.035642 0.508487 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2245(5) 0.1179(4) 0.5656(4) 0.0216(9) Uani 1 1 d . . . . .
C7 C 0.0534(5) 0.0661(4) 0.3810(4) 0.0228(9) Uani 1 1 d . . . . .
H7 H 0.076659 0.002893 0.374678 0.027 Uiso 1 1 calc R U . . .
C8 C -0.0515(5) 0.0759(4) 0.2829(4) 0.0231(9) Uani 1 1 d . . . . .
C9 C -0.1060(6) -0.0093(4) 0.1844(4) 0.0293(10) Uani 1 1 d . . . . .
H9 H -0.071725 -0.066727 0.187151 0.035 Uiso 1 1 calc R U . . .
C10 C -0.2068(6) -0.0097(4) 0.0861(4) 0.0302(10) Uani 1 1 d . . . . .
H10 H -0.239941 -0.066137 0.022791 0.036 Uiso 1 1 calc R U . . .
C11 C -0.2599(5) 0.0759(4) 0.0815(4) 0.0278(10) Uani 1 1 d . . . . .
H11 H -0.327380 0.076947 0.014370 0.033 Uiso 1 1 calc R U . . .
C12 C -0.2133(5) 0.1584(4) 0.1754(4) 0.0258(9) Uani 1 1 d . . . . .
C13 C -0.1071(5) 0.1621(4) 0.2803(4) 0.0213(9) Uani 1 1 d . . . . .
C14 C -0.3521(7) 0.2582(6) 0.0768(5) 0.0423(13) Uani 1 1 d . . . . .
H14A H -0.306897 0.269353 0.024594 0.063 Uiso 1 1 calc R U . . .
H14B H -0.365517 0.328184 0.089694 0.063 Uiso 1 1 calc R U . . .
H14C H -0.444303 0.187703 0.046959 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2763(5) 0.5129(4) 0.4661(4) 0.0243(9) Uani 1 1 d . . . . .
C16 C 0.3673(5) 0.5919(5) 0.4168(4) 0.0288(10) Uani 1 1 d . . . . .
C17 C 0.4115(6) 0.7177(5) 0.4393(5) 0.0337(11) Uani 1 1 d . . . . .
H17 H 0.471368 0.771816 0.408921 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3634(6) 0.7568(5) 0.5071(5) 0.0356(12) Uani 1 1 d . . . . .
H18 H 0.390779 0.839348 0.521245 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2736(5) 0.6787(5) 0.5577(4) 0.0293(10) Uani 1 1 d . . . . .
H19 H 0.246194 0.711266 0.604777 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2271(5) 0.5557(4) 0.5377(4) 0.0236(9) Uani 1 1 d . . . . .
C21 C 0.0948(5) 0.4930(4) 0.6506(4) 0.0236(9) Uani 1 1 d . . . . .
H21 H 0.121670 0.574752 0.669910 0.028 Uiso 1 1 calc R U . . .
C22 C 0.0112(5) 0.4100(4) 0.7028(4) 0.0242(9) Uani 1 1 d . . . . .
C23 C -0.0152(6) 0.4640(5) 0.7850(4) 0.0312(11) Uani 1 1 d . . . . .
H23 H 0.021419 0.547891 0.799407 0.037 Uiso 1 1 calc R U . . .
C24 C -0.0920(6) 0.3963(5) 0.8423(5) 0.0374(12) Uani 1 1 d . . . . .
H24 H -0.107268 0.433618 0.895233 0.045 Uiso 1 1 calc R U . . .
C25 C -0.1486(6) 0.2683(5) 0.8207(4) 0.0327(11) Uani 1 1 d . . . . .
H25 H -0.199403 0.221592 0.860750 0.039 Uiso 1 1 calc R U . . .
C26 C -0.1286(5) 0.2132(4) 0.7407(4) 0.0259(10) Uani 1 1 d . . . . .
C27 C -0.0489(5) 0.2814(4) 0.6780(4) 0.0244(9) Uani 1 1 d . . . . .
C28 C -0.2424(8) 0.0161(5) 0.7803(6) 0.0468(15) Uani 1 1 d . . . . .
H28A H -0.170871 0.040048 0.855556 0.070 Uiso 1 1 calc R U . . .
H28B H -0.271637 -0.067155 0.753271 0.070 Uiso 1 1 calc R U . . .
H28C H -0.324841 0.025032 0.778903 0.070 Uiso 1 1 calc R U . . .
C29 C 0.2061(9) 0.3731(10) 0.0474(8) 0.081(3) Uani 1 1 d . . . . .
H29A H 0.163686 0.380159 -0.029955 0.097 Uiso 1 1 calc R U . . .
H29B H 0.248672 0.452268 0.093081 0.097 Uiso 1 1 calc R U . . .
N1 N 0.2698(5) 0.3026(4) 0.6718(3) 0.0305(9) Uani 1 1 d . . . . .
N2 N 0.4648(5) 0.3043(4) 0.8439(3) 0.0352(10) Uani 1 1 d . . . . .
N3 N 0.1194(4) 0.1371(3) 0.4781(3) 0.0216(8) Uani 1 1 d . . . . .
N4 N 0.2421(4) 0.3968(4) 0.4411(3) 0.0277(9) Uani 1 1 d . . . . .
N5 N 0.4015(5) 0.5330(4) 0.3542(4) 0.0349(10) Uani 1 1 d . . . . .
N6 N 0.1372(4) 0.4628(3) 0.5768(3) 0.0216(7) Uani 1 1 d . . . . .
O1 O -0.0720(4) 0.2395(3) 0.3655(3) 0.0267(7) Uani 1 1 d . . . . .
O2 O -0.2618(4) 0.2425(3) 0.1802(3) 0.0341(8) Uani 1 1 d . . . . .
O3 O -0.0413(4) 0.2221(3) 0.6002(3) 0.0263(7) Uani 1 1 d . . . . .
O4 O -0.1831(4) 0.0901(3) 0.7114(3) 0.0351(8) Uani 1 1 d . . . . .
S1 S 0.37736(15) 0.38184(13) 0.79596(10) 0.0379(3) Uani 1 1 d . . . . .
S2 S 0.32161(15) 0.38994(12) 0.35953(11) 0.0363(3) Uani 1 1 d . . . . .
CO Co 0.08736(8) 0.28578(6) 0.51684(6) 0.0209(2) Uani 1 1 d . . . . .
CL1 Cl 0.3409(3) 0.3307(2) 0.0635(3) 0.0898(8) Uani 1 1 d . . . . .
CL2 Cl 0.0697(2) 0.2711(3) 0.08429(18) 0.1162(13) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N1 C1 C2 114.1(4) . . ?
N1 C1 C6 123.0(4) . . ?
C2 C1 C6 122.9(4) . . ?
N2 C2 C3 128.0(5) . . ?
N2 C2 C1 112.6(4) . . ?
C3 C2 C1 119.4(5) . . ?
C4 C3 C2 116.7(4) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
C3 C4 C5 124.5(5) . . ?
C3 C4 H4 117.7 . . ?
C5 C4 H4 117.7 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 N3 130.1(4) . . ?
C5 C6 C1 116.4(4) . . ?
N3 C6 C1 113.5(4) . . ?
N3 C7 C8 126.3(4) . . ?
N3 C7 H7 116.9 . . ?
C8 C7 H7 116.9 . . ?
C9 C8 C13 119.1(4) . . ?
C9 C8 C7 116.8(4) . . ?
C13 C8 C7 124.0(4) . . ?
C10 C9 C8 122.3(5) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
O2 C12 C11 125.1(4) . . ?
O2 C12 C13 113.2(4) . . ?
C11 C12 C13 121.7(4) . . ?
O1 C13 C8 124.9(4) . . ?
O1 C13 C12 118.2(4) . . ?
C8 C13 C12 116.9(4) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 114.5(4) . . ?
N4 C15 C20 122.8(4) . . ?
C16 C15 C20 122.7(4) . . ?
N5 C16 C17 128.4(5) . . ?
N5 C16 C15 112.7(5) . . ?
C17 C16 C15 118.9(5) . . ?
C18 C17 C16 117.7(5) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C17 C18 C19 123.8(5) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 N6 130.1(4) . . ?
C19 C20 C15 116.3(4) . . ?
N6 C20 C15 113.6(4) . . ?
N6 C21 C22 125.2(4) . . ?
N6 C21 H21 117.4 . . ?
C22 C21 H21 117.4 . . ?
C27 C22 C21 125.6(4) . . ?
C27 C22 C23 118.9(4) . . ?
C21 C22 C23 115.4(4) . . ?
C24 C23 C22 122.0(5) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
O4 C26 C25 124.4(4) . . ?
O4 C26 C27 113.5(4) . . ?
C25 C26 C27 122.0(4) . . ?
O3 C27 C22 124.5(4) . . ?
O3 C27 C26 118.1(4) . . ?
C22 C27 C26 117.3(4) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
CL1 C29 CL2 113.2(6) . . ?
CL1 C29 H29A 108.9 . . ?
CL2 C29 H29A 108.9 . . ?
CL1 C29 H29B 108.9 . . ?
CL2 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C1 N1 S1 106.3(3) . . ?
C1 N1 CO 109.7(3) . . ?
S1 N1 CO 143.8(3) . . ?
C2 N2 S1 106.3(3) . . ?
C7 N3 C6 119.3(4) . . ?
C7 N3 CO 125.1(3) . . ?
C6 N3 CO 115.5(3) . . ?
C15 N4 S2 106.1(3) . . ?
C15 N4 CO 109.3(3) . . ?
S2 N4 CO 144.4(2) . . ?
C16 N5 S2 106.8(3) . . ?
C21 N6 C20 118.7(4) . . ?
C21 N6 CO 124.9(3) . . ?
C20 N6 CO 116.4(3) . . ?
C13 O1 CO 129.3(3) . . ?
C12 O2 C14 117.5(4) . . ?
C27 O3 CO 128.3(3) . . ?
C26 O4 C28 117.7(4) . . ?
N2 S1 N1 100.7(2) . . ?
N5 S2 N4 99.8(2) . . ?
O1 CO O3 96.04(14) . . ?
O1 CO N6 105.46(14) . . ?
O3 CO N6 89.91(14) . . ?
O1 CO N3 89.21(14) . . ?
O3 CO N3 103.46(14) . . ?
N6 CO N3 159.13(15) . . ?
O1 CO N1 167.22(15) . . ?
O3 CO N1 87.59(15) . . ?
N6 CO N1 86.75(16) . . ?
N3 CO N1 78.02(16) . . ?
O1 CO N4 88.04(14) . . ?
O3 CO N4 167.54(14) . . ?
N6 CO N4 77.64(15) . . ?
N3 CO N4 88.33(15) . . ?
N1 CO N4 90.98(16) . . ?
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
C1 N1 1.333(7) . ?
C1 C2 1.419(7) . ?
C1 C6 1.428(6) . ?
C2 N2 1.362(7) . ?
C2 C3 1.418(7) . ?
C3 C4 1.359(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.432(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(7) . ?
C5 H5 0.9300 . ?
C6 N3 1.413(6) . ?
C7 N3 1.303(6) . ?
C7 C8 1.434(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.421(6) . ?
C8 C13 1.433(7) . ?
C9 C10 1.364(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.402(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(6) . ?
C11 H11 0.9300 . ?
C12 O2 1.364(6) . ?
C12 C13 1.435(7) . ?
C13 O1 1.292(5) . ?
C14 O2 1.433(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N4 1.326(6) . ?
C15 C16 1.424(7) . ?
C15 C20 1.432(7) . ?
C16 N5 1.337(7) . ?
C16 C17 1.413(8) . ?
C17 C18 1.359(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.425(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(7) . ?
C19 H19 0.9300 . ?
C20 N6 1.408(6) . ?
C21 N6 1.325(6) . ?
C21 C22 1.427(7) . ?
C21 H21 0.9300 . ?
C22 C27 1.423(7) . ?
C22 C23 1.436(6) . ?
C23 C24 1.360(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.418(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(7) . ?
C25 H25 0.9300 . ?
C26 O4 1.372(6) . ?
C26 C27 1.434(6) . ?
C27 O3 1.296(6) . ?
C28 O4 1.416(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 CL1 1.728(10) . ?
C29 CL2 1.742(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
N1 S1 1.620(4) . ?
N1 CO 2.221(4) . ?
N2 S1 1.611(5) . ?
N3 CO 2.103(4) . ?
N4 S2 1.628(4) . ?
N4 CO 2.248(4) . ?
N5 S2 1.627(5) . ?
N6 CO 2.088(4) . ?
O1 CO 1.997(3) . ?
O3 CO 2.004(3) . ?
