#------------------------------------------------------------------------------
#$Date: 2024-03-05 22:26:20 +0200 (Tue, 05 Mar 2024) $
#$Revision: 290313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/24/2312400.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_2312400
loop_
_publ_author_name
'Näther, Christian'
'Jess, Inke'
_publ_section_title
;
 Synthesis and crystal structure of
 diiso-thio-cyanato-tetra-kis-(4-methyl-pyridine N-oxide)cobalt(II)
 and diiso-thio-cyanato-tris-(4-methyl-pyridine N-oxide)cobalt(II)
 showing two different metal coordination polyhedra.
;
_journal_coeditor_code           HB8092
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              174
_journal_page_last               179
_journal_paper_doi               10.1107/S2056989024000471
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Co (N C S)2 (C6 H7 N1 O1)3]'
_chemical_formula_moiety         'C20 H21 Co N5 O3 S2'
_chemical_formula_sum            'C20 H21 Co N5 O3 S2'
_chemical_formula_weight         502.47
_chemical_name_systematic
;
Tris(4-methylpyridine
N-oxide-κO)bis(thiocyanato-κN)cobalt(II)
;
_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     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                93.5044(8)
_cell_angle_beta                 91.8625(8)
_cell_angle_gamma                115.0705(7)
_cell_formula_units_Z            4
_cell_length_a                   11.70330(8)
_cell_length_b                   12.55284(9)
_cell_length_c                   17.5256(2)
_cell_measurement_reflns_used    22375
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      79.4120
_cell_measurement_theta_min      3.8950
_cell_volume                     2322.89(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015a)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0067
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11225
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.335
_diffrn_reflns_theta_min         2.531
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.737
_exptl_absorpt_correction_T_max  0.11582
_exptl_absorpt_correction_T_min  0.02424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2021)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         11225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0287
_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)+(0.0450P)²+0.8076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                10980
_reflns_number_total             11225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb8092.cif
_cod_data_source_block           2
_cod_database_code               2312400
_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_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 0.87727(3) 0.63471(2) 0.08404(2) 0.03107(7) Uani d 1 . .
N N1 1.05248(15) 0.77002(14) 0.06799(10) 0.0364(3) Uani d 1 . .
C C1 1.14327(17) 0.85769(17) 0.06745(11) 0.0340(4) Uani d 1 . .
S S1 1.27208(4) 0.98014(4) 0.06637(3) 0.04113(11) Uani d 1 . .
N N2 0.70108(14) 0.49727(14) 0.09855(9) 0.0336(3) Uani d 1 . .
C C2 0.61353(17) 0.40560(16) 0.09628(10) 0.0332(4) Uani d 1 . .
S S2 0.49072(4) 0.27783(4) 0.09380(3) 0.03765(10) Uani d 1 . .
O O11 0.81378(12) 0.74195(11) 0.13747(8) 0.0370(3) Uani d 1 . .
N N11 0.89135(14) 0.85821(13) 0.14616(9) 0.0333(3) Uani d 1 . .
C C11 0.97058(18) 0.90240(17) 0.20938(11) 0.0359(4) Uani d 1 . .
H H11 0.970160 0.851990 0.247757 0.043 Uiso calc 1 . .
C C12 1.05192(18) 1.02021(17) 0.21838(11) 0.0367(4) Uani d 1 . .
H H12 1.107390 1.050856 0.263117 0.044 Uiso calc 1 . .
C C13 1.05383(18) 1.09533(17) 0.16239(11) 0.0346(4) Uani d 1 . .
C C14 0.96919(18) 1.04603(17) 0.09893(11) 0.0350(4) Uani d 1 . .
H H14 0.966689 1.094846 0.060173 0.042 Uiso calc 1 . .
C C15 0.88907(18) 0.92801(17) 0.09118(11) 0.0354(4) Uani d 1 . .
H H15 0.832126 0.895551 0.047195 0.042 Uiso calc 1 . .
C C16 1.1468(2) 1.22268(18) 0.16920(13) 0.0432(4) Uani d 1 . .
H H16A 1.160465 1.253518 0.223087 0.065 Uiso calc 1 . .
H H16B 1.113463 1.267842 0.139177 0.065 Uiso calc 1 . .
H H16C 1.227112 1.229938 0.149776 0.065 Uiso calc 1 . .
O O21 0.85790(12) 0.59878(11) -0.02960(8) 0.0387(3) Uani d 1 . .
N N21 0.75725(15) 0.49966(14) -0.05742(9) 0.0345(3) Uani d 1 . .
C C21 0.64766(19) 0.50453(18) -0.07788(11) 0.0380(4) Uani d 1 . .
H H21 0.642351 0.578101 -0.074644 0.046 Uiso calc 1 . .
C C22 0.54344(19) 0.40278(18) -0.10347(12) 0.0393(4) Uani d 1 . .
H H22 0.466736 0.406627 -0.118740 0.047 Uiso calc 1 . .
C C23 0.54960(18) 0.29452(18) -0.10714(11) 0.0380(4) Uani d 1 . .
C C24 0.66481(18) 0.29383(17) -0.08511(12) 0.0373(4) Uani d 1 . .
H H24 0.672089 0.221193 -0.086544 0.045 Uiso calc 1 . .
C C25 0.76740(18) 0.39666(17) -0.06148(11) 0.0365(4) Uani d 1 . .
H H25 0.846042 0.395408 -0.047894 0.044 Uiso calc 1 . .
C C26 0.4372(2) 0.1817(2) -0.13225(15) 0.0506(5) Uani d 1 . .
H H26A 0.414610 0.130513 -0.089887 0.076 Uiso calc 1 . .
H H26B 0.457444 0.141697 -0.175943 0.076 Uiso calc 1 . .
H H26C 0.365747 0.198853 -0.147350 0.076 Uiso calc 1 . .
O O31 0.96976(12) 0.55822(12) 0.14100(9) 0.0401(3) Uani d 1 . .
N N31 0.89880(15) 0.45128(14) 0.16484(10) 0.0355(3) Uani d 1 . .
C C31 0.88804(18) 0.35399(18) 0.12180(12) 0.0383(4) Uani d 1 . .
H H31 0.935574 0.361629 0.077893 0.046 Uiso calc 1 . .
C C32 0.8084(2) 0.24428(18) 0.14168(12) 0.0404(4) Uani d 1 . .
H H32 0.800278 0.176188 0.110891 0.048 Uiso calc 1 . .
C C33 0.73886(19) 0.23121(17) 0.20659(12) 0.0387(4) Uani d 1 . .
C C34 0.75831(19) 0.33383(18) 0.25114(12) 0.0393(4) Uani d 1 . .
H H34 0.715986 0.328356 0.297091 0.047 Uiso calc 1 . .
C C35 0.83775(19) 0.44285(17) 0.22969(11) 0.0376(4) Uani d 1 . .
H H35 0.849641 0.512152 0.260476 0.045 Uiso calc 1 . .
C C36 0.6449(2) 0.1123(2) 0.22542(14) 0.0521(5) Uani d 1 . .
H H36A 0.576176 0.079770 0.185175 0.078 Uiso calc 1 . .
H H36B 0.610313 0.119739 0.274605 0.078 Uiso calc 1 . .
H H36C 0.686615 0.059380 0.228816 0.078 Uiso calc 1 . .
Co Co2 0.35615(3) 0.11924(2) 0.41874(2) 0.03115(7) Uani d 1 . .
N N3 0.53440(15) 0.25825(14) 0.44106(10) 0.0361(3) Uani d 1 . .
C C3 0.62725(17) 0.34432(16) 0.44440(10) 0.0333(4) Uani d 1 . .
S S3 0.75865(4) 0.46580(4) 0.44927(3) 0.03878(10) Uani d 1 . .
N N4 0.18025(14) -0.02361(14) 0.39579(9) 0.0343(3) Uani d 1 . .
C C4 0.09849(17) -0.11823(16) 0.39280(10) 0.0330(4) Uani d 1 . .
S S4 -0.01714(5) -0.25075(4) 0.38844(3) 0.04076(11) Uani d 1 . .
O O41 0.28977(12) 0.21590(11) 0.36094(8) 0.0358(3) Uani d 1 . .
N N41 0.37181(14) 0.32772(14) 0.35101(9) 0.0330(3) Uani d 1 . .
C C41 0.38679(18) 0.41538(17) 0.40442(11) 0.0350(4) Uani d 1 . .
H H41 0.338588 0.398404 0.448341 0.042 Uiso calc 1 . .
C C42 0.47149(18) 0.52902(17) 0.39546(11) 0.0362(4) Uani d 1 . .
H H42 0.482020 0.590067 0.433658 0.043 Uiso calc 1 . .
C C43 0.54250(18) 0.55631(17) 0.33101(11) 0.0353(4) Uani d 1 . .
C C44 0.52331(18) 0.46289(17) 0.27734(11) 0.0361(4) Uani d 1 . .
H H44 0.569378 0.477614 0.232525 0.043 Uiso calc 1 . .
C C45 0.43865(18) 0.34961(17) 0.28823(11) 0.0351(4) Uani d 1 . .
H H45 0.427369 0.286708 0.251345 0.042 Uiso calc 1 . .
C C46 0.6381(2) 0.67946(18) 0.32134(14) 0.0467(5) Uani d 1 . .
H H46A 0.604421 0.735722 0.338290 0.070 Uiso calc 1 . .
H H46B 0.656353 0.687183 0.267249 0.070 Uiso calc 1 . .
H H46C 0.716030 0.695957 0.352149 0.070 Uiso calc 1 . .
O O51 0.44472(13) 0.03239(12) 0.36803(9) 0.0428(3) Uani d 1 . .
N N51 0.37995(15) -0.08235(14) 0.34244(10) 0.0372(3) Uani d 1 . .
C C51 0.30902(19) -0.11292(18) 0.27584(11) 0.0380(4) Uani d 1 . .
H H51 0.304767 -0.053571 0.246299 0.046 Uiso calc 1 . .
C C52 0.24278(19) -0.22988(18) 0.25057(11) 0.0382(4) Uani d 1 . .
H H52 0.192085 -0.251061 0.203803 0.046 Uiso calc 1 . .
C C53 0.24931(18) -0.31784(17) 0.29300(11) 0.0375(4) Uani d 1 . .
C C54 0.32194(19) -0.28153(18) 0.36173(12) 0.0400(4) Uani d 1 . .
H H54 0.326632 -0.339102 0.392848 0.048 Uiso calc 1 . .
C C55 0.38710(19) -0.16438(18) 0.38572(12) 0.0407(4) Uani d 1 . .
H H55 0.437167 -0.141148 0.432762 0.049 Uiso calc 1 . .
C C56 0.1801(2) -0.44603(19) 0.26705(14) 0.0520(5) Uani d 1 . .
H H56A 0.101210 -0.480407 0.293084 0.078 Uiso calc 1 . .
H H56B 0.232895 -0.486601 0.279491 0.078 Uiso calc 1 . .
H H56C 0.160765 -0.455140 0.211550 0.078 Uiso calc 1 . .
O O61 0.34565(13) 0.11125(12) 0.53174(8) 0.0410(3) Uani d 1 . .
N N61 0.25378(15) 0.01407(14) 0.55669(9) 0.0355(3) Uani d 1 . .
C C61 0.27566(18) -0.08185(18) 0.56382(11) 0.0386(4) Uani d 1 . .
H H61 0.356316 -0.078782 0.554042 0.046 Uiso calc 1 . .
C C62 0.18226(18) -0.18381(18) 0.58510(12) 0.0391(4) Uani d 1 . .
H H62 0.198213 -0.251449 0.589358 0.047 Uiso calc 1 . .
C C63 0.06403(18) -0.18932(18) 0.60056(11) 0.0375(4) Uani d 1 . .
C C64 0.04626(18) -0.08750(18) 0.59427(11) 0.0386(4) Uani d 1 . .
H H64 -0.032499 -0.087445 0.605725 0.046 Uiso calc 1 . .
C C65 0.14146(19) 0.01333(18) 0.57162(11) 0.0380(4) Uani d 1 . .
H H65 0.127867 0.082073 0.566563 0.046 Uiso calc 1 . .
C C66 -0.0390(2) -0.3012(2) 0.62263(15) 0.0505(5) Uani d 1 . .
H H66A -0.068265 -0.359616 0.578254 0.076 Uiso calc 1 . .
H H66B -0.109516 -0.285417 0.639936 0.076 Uiso calc 1 . .
H H66C -0.006565 -0.331754 0.664154 0.076 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 0.0181 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'
Co Co -2.3653 3.6143 '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'
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
N1 Co1 N2 . . 179.11(7) y
O11 Co1 N1 . . 93.86(6) y
O11 Co1 N2 . . 86.87(6) y
O11 Co1 O21 . . 122.93(6) y
O11 Co1 O31 . . 121.98(6) y
O21 Co1 N1 . . 87.05(6) y
O21 Co1 N2 . . 92.13(6) y
O21 Co1 O31 . . 115.07(6) y
O31 Co1 N1 . . 87.43(6) y
O31 Co1 N2 . . 92.62(6) y
Co1 N1 Co . . 167.85(16) y
N1 C1 S1 . . 179.28(19) ?
C2 N2 Co1 . . 164.31(15) ?
N2 C2 S2 . . 179.49(19) ?
N11 O11 Co1 . . 117.79(10) ?
C11 N11 O11 . . 119.39(15) ?
C11 N11 C15 . . 121.18(16) ?
C15 N11 O11 . . 119.44(15) ?
N11 C11 H11 . . 120.0 ?
N11 C11 C12 . . 120.10(17) ?
C12 C11 H11 . . 120.0 ?
C11 C12 H12 . . 119.7 ?
C11 C12 C13 . . 120.61(18) ?
C13 C12 H12 . . 119.7 ?
C12 C13 C16 . . 121.34(18) ?
C14 C13 C12 . . 117.13(17) ?
C14 C13 C16 . . 121.49(17) ?
C13 C14 H14 . . 119.4 ?
C15 C14 C13 . . 121.15(17) ?
C15 C14 H14 . . 119.4 ?
N11 C15 C14 . . 119.83(17) ?
N11 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N21 O21 Co1 . . 116.67(10) ?
C21 N21 O21 . . 119.83(16) ?
C25 N21 O21 . . 118.85(16) ?
C25 N21 C21 . . 121.27(17) ?
N21 C21 H21 . . 120.0 ?
N21 C21 C22 . . 119.92(18) ?
C22 C21 H21 . . 120.0 ?
C21 C22 H22 . . 119.8 ?
C21 C22 C23 . . 120.48(18) ?
C23 C22 H22 . . 119.8 ?
C22 C23 C24 . . 117.52(18) ?
C22 C23 C26 . . 121.97(19) ?
C24 C23 C26 . . 120.49(19) ?
C23 C24 H24 . . 119.7 ?
C25 C24 C23 . . 120.64(18) ?
C25 C24 H24 . . 119.7 ?
N21 C25 C24 . . 120.14(18) ?
N21 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
C23 C26 H26A . . 109.5 ?
C23 C26 H26B . . 109.5 ?
C23 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N31 O31 Co1 . . 116.49(10) ?
O31 N31 C31 . . 118.85(16) ?
O31 N31 C35 . . 119.84(16) ?
C35 N31 C31 . . 121.29(17) ?
N31 C31 H31 . . 120.1 ?
N31 C31 C32 . . 119.83(18) ?
C32 C31 H31 . . 120.1 ?
C31 C32 H32 . . 119.5 ?
C31 C32 C33 . . 120.92(19) ?
C33 C32 H32 . . 119.5 ?
C32 C33 C36 . . 121.11(19) ?
C34 C33 C32 . . 116.96(18) ?
C34 C33 C36 . . 121.90(19) ?
C33 C34 H34 . . 119.5 ?
C35 C34 C33 . . 121.01(19) ?
C35 C34 H34 . . 119.5 ?
N31 C35 C34 . . 119.84(18) ?
N31 C35 H35 . . 120.1 ?
C34 C35 H35 . . 120.1 ?
C33 C36 H36A . . 109.5 ?
C33 C36 H36B . . 109.5 ?
C33 C36 H36C . . 109.5 ?
H36A C36 H36B . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
N3 Co2 N4 . . 178.20(6) ?
O41 Co2 N3 . . 93.31(6) y
O41 Co2 N4 . . 88.08(6) y
O51 Co2 N3 . . 86.15(6) y
O51 Co2 N4 . . 92.14(6) y
O51 Co2 O41 . . 122.04(6) y
O51 Co2 O61 . . 115.95(6) y
O61 Co2 N3 . . 87.50(6) y
O61 Co2 N4 . . 92.75(6) y
O61 Co2 O41 . . 121.94(6) y
Co2 N3 Co3 . . 168.81(15) y
N3 C3 S3 . . 179.8(2) ?
C4 N4 Co2 . . 161.93(15) ?
N4 C4 S4 . . 179.57(19) ?
N41 O41 Co2 . . 117.09(10) ?
C41 N41 O41 . . 119.69(16) ?
C45 N41 O41 . . 119.27(15) ?
C45 N41 C41 . . 121.03(16) ?
N41 C41 H41 . . 119.9 ?
N41 C41 C42 . . 120.12(18) ?
C42 C41 H41 . . 119.9 ?
C41 C42 H42 . . 119.5 ?
C41 C42 C43 . . 120.98(18) ?
C43 C42 H42 . . 119.5 ?
C42 C43 C46 . . 121.69(18) ?
C44 C43 C42 . . 116.75(18) ?
C44 C43 C46 . . 121.53(18) ?
C43 C44 H44 . . 119.5 ?
C45 C44 C43 . . 120.98(18) ?
C45 C44 H44 . . 119.5 ?
N41 C45 C44 . . 120.12(17) ?
N41 C45 H45 . . 119.9 ?
C44 C45 H45 . . 119.9 ?
C43 C46 H46A . . 109.5 ?
C43 C46 H46B . . 109.5 ?
C43 C46 H46C . . 109.5 ?
H46A C46 H46B . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
N51 O51 Co2 . . 120.20(11) ?
C51 N51 O51 . . 120.45(17) ?
C55 N51 O51 . . 118.22(17) ?
C55 N51 C51 . . 121.32(17) ?
N51 C51 H51 . . 120.0 ?
N51 C51 C52 . . 120.03(18) ?
C52 C51 H51 . . 120.0 ?
C51 C52 H52 . . 119.7 ?
C51 C52 C53 . . 120.55(18) ?
C53 C52 H52 . . 119.7 ?
C52 C53 C56 . . 122.25(18) ?
C54 C53 C52 . . 117.00(18) ?
C54 C53 C56 . . 120.74(18) ?
C53 C54 H54 . . 119.3 ?
C55 C54 C53 . . 121.34(19) ?
C55 C54 H54 . . 119.3 ?
N51 C55 C54 . . 119.73(18) ?
N51 C55 H55 . . 120.1 ?
C54 C55 H55 . . 120.1 ?
C53 C56 H56A . . 109.5 ?
C53 C56 H56B . . 109.5 ?
C53 C56 H56C . . 109.5 ?
H56A C56 H56B . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
N61 O61 Co2 . . 117.27(11) ?
C61 N61 O61 . . 118.81(16) ?
C61 N61 C65 . . 121.31(17) ?
C65 N61 O61 . . 119.85(16) ?
N61 C61 H61 . . 119.9 ?
N61 C61 C62 . . 120.28(18) ?
C62 C61 H61 . . 119.9 ?
C61 C62 H62 . . 119.7 ?
C61 C62 C63 . . 120.57(18) ?
C63 C62 H62 . . 119.7 ?
C62 C63 C66 . . 120.74(19) ?
C64 C63 C62 . . 117.33(18) ?
C64 C63 C66 . . 121.93(18) ?
C63 C64 H64 . . 119.6 ?
C65 C64 C63 . . 120.77(18) ?
C65 C64 H64 . . 119.6 ?
N61 C65 C64 . . 119.70(18) ?
N61 C65 H65 . . 120.1 ?
C64 C65 H65 . . 120.1 ?
C63 C66 H66A . . 109.5 ?
C63 C66 H66B . . 109.5 ?
C63 C66 H66C . . 109.5 ?
H66A C66 H66B . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 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 N1 . 2.0767(16) y
Co1 N2 . 2.0895(15) y
Co1 O11 . 1.9949(13) y
Co1 O21 . 1.9989(14) y
Co1 O31 . 2.0045(14) y
N1 C1 . 1.162(2) ?
C1 S1 . 1.6362(19) ?
N2 C2 . 1.170(2) ?
C2 S2 . 1.6352(19) ?
O11 N11 . 1.348(2) ?
N11 C11 . 1.348(2) ?
N11 C15 . 1.348(2) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.374(3) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.396(3) ?
C13 C14 . 1.388(3) ?
C13 C16 . 1.499(3) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.372(3) ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
O21 N21 . 1.349(2) ?
N21 C21 . 1.348(2) ?
N21 C25 . 1.345(3) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.376(3) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.389(3) ?
C23 C24 . 1.394(3) ?
C23 C26 . 1.496(3) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.367(3) ?
C25 H25 . 0.9500 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
O31 N31 . 1.346(2) ?
N31 C31 . 1.352(3) ?
N31 C35 . 1.348(3) ?
C31 H31 . 0.9500 ?
C31 C32 . 1.371(3) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.397(3) ?
C33 C34 . 1.392(3) ?
C33 C36 . 1.497(3) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.373(3) ?
C35 H35 . 0.9500 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
Co2 N3 . 2.0804(16) y
Co2 N4 . 2.0844(16) y
Co2 O41 . 1.9999(13) y
Co2 O51 . 1.9880(14) y
Co2 O61 . 1.9941(14) y
N3 C3 . 1.160(2) ?
C3 S3 . 1.6388(19) ?
N4 C4 . 1.164(2) ?
C4 S4 . 1.6353(19) ?
O41 N41 . 1.3494(19) ?
N41 C41 . 1.348(2) ?
N41 C45 . 1.345(2) ?
C41 H41 . 0.9500 ?
C41 C42 . 1.372(3) ?
C42 H42 . 0.9500 ?
C42 C43 . 1.397(3) ?
C43 C44 . 1.392(3) ?
C43 C46 . 1.500(3) ?
C44 H44 . 0.9500 ?
C44 C45 . 1.375(3) ?
C45 H45 . 0.9500 ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
O51 N51 . 1.351(2) ?
N51 C51 . 1.346(3) ?
N51 C55 . 1.344(3) ?
C51 H51 . 0.9500 ?
C51 C52 . 1.373(3) ?
C52 H52 . 0.9500 ?
C52 C53 . 1.395(3) ?
C53 C54 . 1.385(3) ?
C53 C56 . 1.495(3) ?
C54 H54 . 0.9500 ?
C54 C55 . 1.369(3) ?
C55 H55 . 0.9500 ?
C56 H56A . 0.9800 ?
C56 H56B . 0.9800 ?
C56 H56C . 0.9800 ?
O61 N61 . 1.349(2) ?
N61 C61 . 1.345(3) ?
N61 C65 . 1.345(2) ?
C61 H61 . 0.9500 ?
C61 C62 . 1.368(3) ?
C62 H62 . 0.9500 ?
C62 C63 . 1.392(3) ?
C63 C64 . 1.389(3) ?
C63 C66 . 1.495(3) ?
C64 H64 . 0.9500 ?
C64 C65 . 1.377(3) ?
C65 H65 . 0.9500 ?
C66 H66A . 0.9800 ?
C66 H66B . 0.9800 ?
C66 H66C . 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
C11 H11 S4 1_665 0.95 2.88 3.8088(19) 166.2
C21 H21 S2 2_665 0.95 2.87 3.739(2) 152.6
C24 H24 S1 2_765 0.95 2.90 3.841(2) 169.3
C25 H25 O31 2_765 0.95 2.63 3.259(2) 123.9
C31 H31 O21 2_765 0.95 2.44 3.277(2) 146.3
C34 H34 S3 . 0.95 2.99 3.754(2) 138.0
C41 H41 S3 2_666 0.95 2.97 3.6966(19) 134.3
C45 H45 S2 . 0.95 2.89 3.6082(19) 133.3
C55 H55 O61 2_656 0.95 2.46 3.184(2) 133.0
C61 H61 O51 2_656 0.95 2.48 3.233(2) 135.7
C62 H62 S3 2_656 0.95 2.98 3.900(2) 162.4
C64 H64 N4 2_556 0.95 2.64 3.484(2) 148.0
C65 H65 S4 2_556 0.95 3.00 3.870(2) 153.7
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8356(6) 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.1644(6) -1.0000 -0.0001 0.0000 0.0003 -0.9999 -0.0003 0.2127 0.2540 1.0000
