#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:08:44 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023156.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_2023156
loop_
_publ_author_name
'Näther, Christian'
'Jess, Inke'
_publ_section_title
;
 Syntheses and crystal structures of the five- and sixfold coordinated
 complexes diiso-seleno-cyanato-tris-(2-methyl-pyridine
 N-oxide)cobalt(II) and
 diiso-seleno-cyanato-tetra-kis-(2-methyl-pyridine
 N-oxide)cobalt(II).
;
_journal_coeditor_code           HB8098
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              704
_journal_page_last               708
_journal_paper_doi               10.1107/S2056989024005073
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Co (N C Se)2 (C6 H7 N1 O1)4]'
_chemical_formula_moiety         'C26 H28 Co N6 O4 Se2'
_chemical_formula_sum            'C26 H28 Co N6 O4 Se2'
_chemical_formula_weight         705.39
_chemical_name_systematic
;
Diisoselenocyanatotetrakis(2-methylpyridine N-oxide)cobalt(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.2170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.38250(10)
_cell_length_b                   39.9164(3)
_cell_length_c                   15.99200(10)
_cell_measurement_reflns_used    27892
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      79.0820
_cell_measurement_theta_min      3.0480
_cell_volume                     5805.82(9)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.87a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.87a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.87a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.3-ac4 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.3-ac4 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_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_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41815
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.412
_diffrn_reflns_theta_min         2.214
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.856
_exptl_absorpt_correction_T_max  0.59636
_exptl_absorpt_correction_T_min  0.48904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.760
_refine_diff_density_min         -0.671
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         11937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+6.3002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                11197
_reflns_number_total             11937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb8098.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2023156--2023157.cif.'
_cod_database_code               2023156
_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+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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.85687(5) 0.30073(2) 0.25349(3) 0.03255(11) Uani d 1 . .
N N1 0.7045(3) 0.30528(7) 0.32998(18) 0.0439(6) Uani d 1 . .
C C1 0.6211(3) 0.30086(8) 0.37078(19) 0.0398(6) Uani d 1 . .
Se Se1 0.48879(4) 0.29344(2) 0.43375(2) 0.04996(10) Uani d 1 . .
N N2 0.8337(3) 0.35121(7) 0.21658(19) 0.0467(6) Uani d 1 . .
C C2 0.7640(3) 0.37377(7) 0.18443(19) 0.0375(6) Uani d 1 . .
Se Se2 0.65659(3) 0.40942(2) 0.13745(2) 0.04001(9) Uani d 1 . .
O O11 0.6964(2) 0.29141(6) 0.13849(13) 0.0414(5) Uani d 1 . .
N N11 0.5621(2) 0.27903(6) 0.12825(15) 0.0346(5) Uani d 1 . .
C C11 0.4567(3) 0.28858(8) 0.05670(19) 0.0398(6) Uani d 1 . .
C C12 0.3196(3) 0.27392(8) 0.0426(2) 0.0431(7) Uani d 1 . .
H H12 0.246440 0.279411 -0.008091 0.052 Uiso calc 1 . .
C C13 0.2868(3) 0.25143(8) 0.1007(2) 0.0465(7) Uani d 1 . .
H H13 0.191510 0.241859 0.091308 0.056 Uiso calc 1 . .
C C14 0.3960(3) 0.24317(8) 0.1730(2) 0.0447(7) Uani d 1 . .
H H14 0.375413 0.227885 0.213985 0.054 Uiso calc 1 . .
C C15 0.5335(3) 0.25683(7) 0.1859(2) 0.0390(6) Uani d 1 . .
H H15 0.608527 0.250736 0.235095 0.047 Uiso calc 1 . .
C C16 0.4994(4) 0.31461(11) 0.0004(2) 0.0534(9) Uani d 1 . .
H H16A 0.535110 0.334590 0.034815 0.080 Uiso calc 1 . .
H H16B 0.413754 0.320524 -0.046059 0.080 Uiso calc 1 . .
H H16C 0.577394 0.305811 -0.024481 0.080 Uiso calc 1 . .
O O21 0.8669(2) 0.25020(6) 0.28634(16) 0.0469(5) Uani d 1 . .
N N21 0.9700(3) 0.23026(6) 0.27081(16) 0.0373(5) Uani d 1 . .
C C21 0.9424(5) 0.20957(10) 0.2003(2) 0.0566(9) Uani d 1 . .
C C22 1.0556(6) 0.18664(9) 0.1935(3) 0.0640(12) Uani d 1 . .
H H22 1.038070 0.171341 0.146527 0.077 Uiso calc 1 . .
C C23 1.1853(5) 0.18606(10) 0.2511(3) 0.0663(11) Uani d 1 . .
H H23 1.259130 0.170516 0.245622 0.080 Uiso calc 1 . .
C C24 1.2092(5) 0.20788(11) 0.3168(3) 0.0611(10) Uani d 1 . .
H H24 1.302134 0.208032 0.357349 0.073 Uiso calc 1 . .
C C25 1.1028(4) 0.22996(9) 0.3268(2) 0.0445(7) Uani d 1 . .
H H25 1.123087 0.245224 0.373844 0.053 Uiso calc 1 . .
C C26 0.8030(5) 0.21089(12) 0.1372(3) 0.0676(11) Uani d 1 . .
H H26A 0.724731 0.203455 0.163751 0.101 Uiso calc 1 . .
H H26B 0.806154 0.196186 0.088647 0.101 Uiso calc 1 . .
H H26C 0.783446 0.233942 0.116457 0.101 Uiso calc 1 . .
O O31 1.0078(2) 0.28863(5) 0.18030(12) 0.0339(4) Uani d 1 . .
N N31 1.1007(2) 0.31146(6) 0.16405(14) 0.0305(4) Uani d 1 . .
C C31 1.0651(3) 0.32881(7) 0.08905(17) 0.0332(5) Uani d 1 . .
C C32 1.1666(3) 0.35134(7) 0.07174(19) 0.0370(6) Uani d 1 . .
H H32 1.142666 0.363892 0.019694 0.044 Uiso calc 1 . .
C C33 1.3017(3) 0.35587(7) 0.12868(19) 0.0373(6) Uani d 1 . .
H H33 1.370726 0.371318 0.116247 0.045 Uiso calc 1 . .
C C34 1.3349(3) 0.33734(7) 0.20473(19) 0.0360(6) Uani d 1 . .
H H34 1.427367 0.339968 0.244894 0.043 Uiso calc 1 . .
C C35 1.2331(3) 0.31525(7) 0.22133(18) 0.0337(5) Uani d 1 . .
H H35 1.255339 0.302541 0.273140 0.040 Uiso calc 1 . .
C C36 0.9211(3) 0.32107(9) 0.02853(19) 0.0432(7) Uani d 1 . .
H H36A 0.916201 0.297105 0.014824 0.065 Uiso calc 1 . .
H H36B 0.911002 0.334061 -0.024614 0.065 Uiso calc 1 . .
H H36C 0.841353 0.326956 0.055521 0.065 Uiso calc 1 . .
O O41 1.0443(3) 0.31159(7) 0.35059(15) 0.0514(6) Uani d 1 . .
N N41 1.0439(3) 0.32764(7) 0.42399(16) 0.0446(6) Uani d 1 . .
C C41 1.1138(4) 0.35725(9) 0.4411(2) 0.0446(7) Uani d 1 . .
C C42 1.1179(4) 0.37286(9) 0.5191(2) 0.0526(8) Uani d 1 . .
H H42 1.169421 0.393427 0.532417 0.063 Uiso calc 1 . .
C C43 1.0484(5) 0.35906(10) 0.5778(2) 0.0624(10) Uani d 1 . .
H H43 1.050575 0.370045 0.630794 0.075 Uiso calc 1 . .
C C44 0.9753(5) 0.32870(10) 0.5574(2) 0.0605(10) Uani d 1 . .
H H44 0.925918 0.318749 0.596364 0.073 Uiso calc 1 . .
C C45 0.9748(4) 0.31314(10) 0.4806(2) 0.0512(8) Uani d 1 . .
H H45 0.926239 0.292243 0.466866 0.061 Uiso calc 1 . .
C C46 1.1844(4) 0.37162(10) 0.3753(2) 0.0529(8) Uani d 1 . .
H H46A 1.268379 0.357690 0.371152 0.079 Uiso calc 1 . .
H H46B 1.218275 0.394423 0.392139 0.079 Uiso calc 1 . .
H H46C 1.112834 0.372203 0.319137 0.079 Uiso calc 1 . .
Co Co2 0.05490(5) 0.55048(2) 0.26790(3) 0.03372(11) Uani d 1 . .
N N3 -0.1122(3) 0.55122(7) 0.33403(17) 0.0399(5) Uani d 1 . .
C C3 -0.1889(3) 0.54722(7) 0.37930(19) 0.0366(6) Uani d 1 . .
Se Se3 -0.30340(4) 0.54154(2) 0.45399(2) 0.04069(9) Uani d 1 . .
N N4 0.0266(3) 0.60176(7) 0.23483(17) 0.0417(6) Uani d 1 . .
C C4 -0.0233(3) 0.62762(8) 0.21203(18) 0.0364(6) Uani d 1 . .
Se Se4 -0.10390(4) 0.66802(2) 0.17864(2) 0.04073(9) Uani d 1 . .
O O51 -0.0877(2) 0.53873(6) 0.14900(14) 0.0443(5) Uani d 1 . .
N N51 -0.2280(3) 0.53048(6) 0.13995(16) 0.0372(5) Uani d 1 . .
C C51 -0.3329(3) 0.54714(7) 0.08062(19) 0.0374(6) Uani d 1 . .
C C52 -0.4772(3) 0.53760(8) 0.06833(19) 0.0385(6) Uani d 1 . .
H H52 -0.550788 0.548674 0.025880 0.046 Uiso calc 1 . .
C C53 -0.5174(3) 0.51215(8) 0.1167(2) 0.0413(6) Uani d 1 . .
H H53 -0.617456 0.505829 0.108496 0.050 Uiso calc 1 . .
C C54 -0.4072(4) 0.49608(8) 0.1776(2) 0.0425(7) Uani d 1 . .
H H54 -0.431603 0.478620 0.211947 0.051 Uiso calc 1 . .
C C55 -0.2633(4) 0.50544(8) 0.1879(2) 0.0424(7) Uani d 1 . .
H H55 -0.188053 0.494262 0.229107 0.051 Uiso calc 1 . .
C C56 -0.2814(4) 0.57487(9) 0.0324(2) 0.0527(8) Uani d 1 . .
H H56A -0.224618 0.591042 0.073505 0.079 Uiso calc 1 . .
H H56B -0.366620 0.586115 -0.004755 0.079 Uiso calc 1 . .
H H56C -0.219314 0.565636 -0.003085 0.079 Uiso calc 1 . .
O O61 0.0747(2) 0.49913(5) 0.29973(13) 0.0359(4) Uani d 1 . .
N N61 0.1925(3) 0.48096(6) 0.29677(15) 0.0338(5) Uani d 1 . .
C C61 0.1780(4) 0.45543(9) 0.2397(2) 0.0499(8) Uani d 1 . .
C C62 0.2985(4) 0.43517(9) 0.2418(3) 0.0577(9) Uani d 1 . .
H H62 0.289413 0.417190 0.201929 0.069 Uiso calc 1 . .
C C63 0.4301(4) 0.44036(8) 0.2998(2) 0.0482(8) Uani d 1 . .
H H63 0.510759 0.425707 0.302108 0.058 Uiso calc 1 . .
C C64 0.4434(4) 0.46748(9) 0.3553(2) 0.0456(7) Uani d 1 . .
H H64 0.534361 0.472043 0.395294 0.055 Uiso calc 1 . .
C C65 0.3234(3) 0.48773(8) 0.35187(19) 0.0401(6) Uani d 1 . .
H H65 0.332637 0.506706 0.388678 0.048 Uiso calc 1 . .
C C66 0.0321(5) 0.45120(16) 0.1783(4) 0.098(2) Uani d 1 . .
H H66A -0.041594 0.445915 0.210397 0.147 Uiso calc 1 . .
H H66B 0.036981 0.432891 0.138290 0.147 Uiso calc 1 . .
H H66C 0.004750 0.472002 0.145805 0.147 Uiso calc 1 . .
O O71 0.2211(2) 0.54389(5) 0.20202(13) 0.0365(4) Uani d 1 . .
N N71 0.3090(3) 0.56936(6) 0.19452(15) 0.0340(5) Uani d 1 . .
C C71 0.2769(3) 0.58840(7) 0.12162(18) 0.0362(6) Uani d 1 . .
C C72 0.3756(3) 0.61346(8) 0.1133(2) 0.0403(6) Uani d 1 . .
H H72 0.355116 0.627086 0.063102 0.048 Uiso calc 1 . .
C C73 0.5027(3) 0.61885(8) 0.1768(2) 0.0409(6) Uani d 1 . .
H H73 0.569491 0.636000 0.170536 0.049 Uiso calc 1 . .
C C74 0.5312(3) 0.59888(8) 0.2498(2) 0.0402(6) Uani d 1 . .
H H74 0.618290 0.602127 0.294180 0.048 Uiso calc 1 . .
C C75 0.4328(3) 0.57434(7) 0.25761(18) 0.0364(6) Uani d 1 . .
H H75 0.451851 0.560697 0.307813 0.044 Uiso calc 1 . .
C C76 0.1424(3) 0.57984(9) 0.0544(2) 0.0442(7) Uani d 1 . .
H H76A 0.149950 0.556819 0.034623 0.066 Uiso calc 1 . .
H H76B 0.131994 0.595263 0.005540 0.066 Uiso calc 1 . .
H H76C 0.056233 0.581794 0.078453 0.066 Uiso calc 1 . .
O O81 0.2256(2) 0.56159(5) 0.37630(13) 0.0377(4) Uani d 1 . .
N N81 0.2060(3) 0.56779(6) 0.45506(15) 0.0344(5) Uani d 1 . .
C C81 0.2607(4) 0.59684(8) 0.4944(2) 0.0445(7) Uani d 1 . .
C C82 0.2398(4) 0.60311(9) 0.5759(2) 0.0532(8) Uani d 1 . .
H H82 0.275400 0.623445 0.604265 0.064 Uiso calc 1 . .
C C83 0.1686(4) 0.58051(9) 0.6165(2) 0.0493(8) Uani d 1 . .
H H83 0.154145 0.585270 0.672016 0.059 Uiso calc 1 . .
C C84 0.1182(3) 0.55068(8) 0.57515(19) 0.0414(7) Uani d 1 . .
H H84 0.070081 0.534572 0.602321 0.050 Uiso calc 1 . .
C C85 0.1390(3) 0.54478(7) 0.49424(19) 0.0361(6) Uani d 1 . .
H H85 0.105963 0.524319 0.465635 0.043 Uiso calc 1 . .
C C86 0.3388(5) 0.61941(10) 0.4461(3) 0.0604(10) Uani d 1 . .
H H86A 0.425429 0.607893 0.436153 0.091 Uiso calc 1 . .
H H86B 0.369744 0.639797 0.479800 0.091 Uiso calc 1 . .
H H86C 0.272588 0.625365 0.390545 0.091 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'
Se Se -0.7943 1.1372 '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 . . 92.43(11) y
N2 Co1 O11 . . 85.49(11) y
N2 Co1 O31 . . 95.84(10) y
O11 Co1 N1 . . 94.63(10) y
O21 Co1 N1 . . 86.10(10) y
O21 Co1 N2 . . 176.62(11) y
O21 Co1 O11 . . 91.58(10) y
O21 Co1 O31 . . 85.57(8) y
O21 Co1 O41 . . 92.05(10) y
O31 Co1 N1 . . 171.62(10) y
O31 Co1 O11 . . 84.73(8) y
O41 Co1 N1 . . 96.79(10) y
O41 Co1 N2 . . 91.15(12) y
O41 Co1 O11 . . 168.23(9) y
O41 Co1 O31 . . 84.39(8) y
C1 N1 Co1 . . 166.2(3) y
N1 C1 Se1 . . 179.1(3) ?
C2 N2 Co1 . . 151.9(3) y
N2 C2 Se2 . . 178.3(3) ?
N11 O11 Co1 . . 128.93(17) y
O11 N11 C11 . . 118.0(2) ?
O11 N11 C15 . . 120.1(2) ?
C15 N11 C11 . . 121.9(3) ?
N11 C11 C12 . . 118.1(3) ?
N11 C11 C16 . . 116.8(3) ?
C12 C11 C16 . . 125.0(3) ?
C11 C12 H12 . . 119.4 ?
C13 C12 C11 . . 121.2(3) ?
C13 C12 H12 . . 119.4 ?
C12 C13 H13 . . 120.8 ?
C12 C13 C14 . . 118.4(3) ?
C14 C13 H13 . . 120.8 ?
C13 C14 H14 . . 119.7 ?
C15 C14 C13 . . 120.6(3) ?
C15 C14 H14 . . 119.7 ?
N11 C15 C14 . . 119.7(3) ?
N11 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C11 C16 H16A . . 109.5 ?
C11 C16 H16B . . 109.5 ?
C11 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N21 O21 Co1 . . 121.76(17) y
O21 N21 C21 . . 121.3(3) ?
O21 N21 C25 . . 118.7(3) ?
C25 N21 C21 . . 120.0(3) ?
N21 C21 C22 . . 117.2(3) ?
N21 C21 C26 . . 120.6(4) ?
C22 C21 C26 . . 122.3(4) ?
C21 C22 H22 . . 119.1 ?
C23 C22 C21 . . 121.9(4) ?
C23 C22 H22 . . 119.1 ?
C22 C23 H23 . . 120.7 ?
C22 C23 C24 . . 118.6(4) ?
C24 C23 H23 . . 120.7 ?
C23 C24 H24 . . 119.2 ?
C23 C24 C25 . . 121.5(4) ?
C25 C24 H24 . . 119.2 ?
N21 C25 C24 . . 120.7(3) ?
N21 C25 H25 . . 119.6 ?
C24 C25 H25 . . 119.6 ?
C21 C26 H26A . . 109.5 ?
C21 C26 H26B . . 109.5 ?
C21 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N31 O31 Co1 . . 120.96(15) y
O31 N31 C31 . . 119.5(2) ?
O31 N31 C35 . . 118.6(2) ?
C31 N31 C35 . . 121.7(2) ?
N31 C31 C32 . . 118.5(3) ?
N31 C31 C36 . . 117.2(3) ?
C32 C31 C36 . . 124.3(3) ?
C31 C32 H32 . . 119.4 ?
C33 C32 C31 . . 121.2(3) ?
C33 C32 H32 . . 119.4 ?
C32 C33 H33 . . 120.7 ?
C32 C33 C34 . . 118.7(3) ?
C34 C33 H33 . . 120.7 ?
C33 C34 H34 . . 120.2 ?
C35 C34 C33 . . 119.6(3) ?
C35 C34 H34 . . 120.2 ?
N31 C35 C34 . . 120.4(3) ?
N31 C35 H35 . . 119.8 ?
C34 C35 H35 . . 119.8 ?
C31 C36 H36A . . 109.5 ?
C31 C36 H36B . . 109.5 ?
C31 C36 H36C . . 109.5 ?
H36A C36 H36B . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
N41 O41 Co1 . . 124.68(19) y
O41 N41 C41 . . 119.5(3) ?
O41 N41 C45 . . 118.9(3) ?
C41 N41 C45 . . 121.6(3) ?
N41 C41 C42 . . 118.8(3) ?
N41 C41 C46 . . 118.2(3) ?
C42 C41 C46 . . 123.0(3) ?
C41 C42 H42 . . 119.4 ?
C43 C42 C41 . . 121.2(3) ?
C43 C42 H42 . . 119.4 ?
C42 C43 H43 . . 120.8 ?
C42 C43 C44 . . 118.4(3) ?
C44 C43 H43 . . 120.8 ?
C43 C44 H44 . . 120.1 ?
C45 C44 C43 . . 119.7(3) ?
C45 C44 H44 . . 120.1 ?
N41 C45 C44 . . 120.2(3) ?
N41 C45 H45 . . 119.9 ?
C44 C45 H45 . . 119.9 ?
C41 C46 H46A . . 109.5 ?
C41 C46 H46B . . 109.5 ?
C41 C46 H46C . . 109.5 ?
H46A C46 H46B . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
N3 Co2 N4 . . 92.80(10) y
N3 Co2 O61 . . 85.67(9) y
N3 Co2 O71 . . 173.62(9) y
N3 Co2 O81 . . 95.39(9) y
O51 Co2 N3 . . 94.08(10) y
O51 Co2 N4 . . 88.66(10) y
O51 Co2 O61 . . 90.02(9) y
O51 Co2 O71 . . 84.49(9) y
O51 Co2 O81 . . 170.51(9) y
O61 Co2 N4 . . 177.90(9) y
O71 Co2 N4 . . 93.37(9) y
O71 Co2 O61 . . 88.12(8) y
O81 Co2 N4 . . 91.46(10) y
O81 Co2 O61 . . 90.12(8) y
O81 Co2 O71 . . 86.03(8) y
C3 N3 Co2 . . 167.6(2) y
N3 C3 Se3 . . 177.7(3) ?
C4 N4 Co2 . . 163.8(3) y
N4 C4 Se4 . . 178.5(3) ?
N51 O51 Co2 . . 123.32(18) y
O51 N51 C51 . . 118.8(2) ?
O51 N51 C55 . . 119.7(2) ?
C55 N51 C51 . . 121.5(3) ?
N51 C51 C52 . . 118.9(3) ?
N51 C51 C56 . . 116.8(3) ?
C52 C51 C56 . . 124.3(3) ?
C51 C52 H52 . . 119.4 ?
C51 C52 C53 . . 121.2(3) ?
C53 C52 H52 . . 119.4 ?
C52 C53 H53 . . 120.9 ?
C52 C53 C54 . . 118.2(3) ?
C54 C53 H53 . . 120.9 ?
C53 C54 H54 . . 120.0 ?
C55 C54 C53 . . 120.0(3) ?
C55 C54 H54 . . 120.0 ?
N51 C55 C54 . . 120.3(3) ?
N51 C55 H55 . . 119.9 ?
C54 C55 H55 . . 119.9 ?
C51 C56 H56A . . 109.5 ?
C51 C56 H56B . . 109.5 ?
C51 C56 H56C . . 109.5 ?
H56A C56 H56B . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
N61 O61 Co2 . . 123.03(16) y
O61 N61 C61 . . 119.2(3) ?
O61 N61 C65 . . 119.8(2) ?
C65 N61 C61 . . 121.0(3) ?
N61 C61 C62 . . 118.5(3) ?
N61 C61 C66 . . 117.1(3) ?
C62 C61 C66 . . 124.4(3) ?
C61 C62 H62 . . 119.2 ?
C63 C62 C61 . . 121.7(3) ?
C63 C62 H62 . . 119.2 ?
C62 C63 H63 . . 120.7 ?
C62 C63 C64 . . 118.5(3) ?
C64 C63 H63 . . 120.7 ?
C63 C64 H64 . . 120.4 ?
C65 C64 C63 . . 119.3(3) ?
C65 C64 H64 . . 120.4 ?
N61 C65 C64 . . 120.8(3) ?
N61 C65 H65 . . 119.6 ?
C64 C65 H65 . . 119.6 ?
C61 C66 H66A . . 109.5 ?
C61 C66 H66B . . 109.5 ?
C61 C66 H66C . . 109.5 ?
H66A C66 H66B . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
N71 O71 Co2 . . 120.08(16) y
O71 N71 C71 . . 119.4(2) ?
O71 N71 C75 . . 118.8(2) ?
C75 N71 C71 . . 121.7(3) ?
N71 C71 C72 . . 118.0(3) ?
N71 C71 C76 . . 117.5(3) ?
C72 C71 C76 . . 124.4(3) ?
C71 C72 H72 . . 119.4 ?
C73 C72 C71 . . 121.2(3) ?
C73 C72 H72 . . 119.4 ?
C72 C73 H73 . . 120.5 ?
C72 C73 C74 . . 118.9(3) ?
C74 C73 H73 . . 120.5 ?
C73 C74 H74 . . 120.3 ?
C75 C74 C73 . . 119.5(3) ?
C75 C74 H74 . . 120.3 ?
N71 C75 C74 . . 120.7(3) ?
N71 C75 H75 . . 119.6 ?
C74 C75 H75 . . 119.6 ?
C71 C76 H76A . . 109.5 ?
C71 C76 H76B . . 109.5 ?
C71 C76 H76C . . 109.5 ?
H76A C76 H76B . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
N81 O81 Co2 . . 124.24(16) y
O81 N81 C81 . . 118.0(2) ?
O81 N81 C85 . . 119.8(2) ?
C85 N81 C81 . . 122.1(3) ?
N81 C81 C82 . . 117.7(3) ?
N81 C81 C86 . . 117.0(3) ?
C82 C81 C86 . . 125.4(3) ?
C81 C82 H82 . . 119.3 ?
C83 C82 C81 . . 121.5(3) ?
C83 C82 H82 . . 119.3 ?
C82 C83 H83 . . 120.5 ?
C82 C83 C84 . . 119.1(3) ?
C84 C83 H83 . . 120.5 ?
C83 C84 H84 . . 120.5 ?
C85 C84 C83 . . 119.0(3) ?
C85 C84 H84 . . 120.5 ?
N81 C85 C84 . . 120.6(3) ?
N81 C85 H85 . . 119.7 ?
C84 C85 H85 . . 119.7 ?
C81 C86 H86A . . 109.5 ?
C81 C86 H86B . . 109.5 ?
C81 C86 H86C . . 109.5 ?
H86A C86 H86B . . 109.5 ?
H86A C86 H86C . . 109.5 ?
H86B C86 H86C . . 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 . 2.105(3) y
Co1 N2 . 2.096(3) y
Co1 O11 . 2.104(2) y
Co1 O21 . 2.081(2) y
Co1 O31 . 2.103(2) y
Co1 O41 . 2.086(2) y
N1 C1 . 1.149(4) ?
C1 Se1 . 1.805(3) ?
N2 C2 . 1.157(4) ?
C2 Se2 . 1.798(3) ?
O11 N11 . 1.325(3) ?
N11 C11 . 1.370(4) ?
N11 C15 . 1.352(4) ?
C11 C12 . 1.380(4) ?
C11 C16 . 1.493(5) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.380(5) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.383(5) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.369(4) ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
O21 N21 . 1.322(3) ?
N21 C21 . 1.370(5) ?
N21 C25 . 1.344(4) ?
C21 C22 . 1.426(6) ?
C21 C26 . 1.444(6) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.334(7) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.341(6) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.371(5) ?
C25 H25 . 0.9500 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
O31 N31 . 1.330(3) ?
N31 C31 . 1.354(4) ?
N31 C35 . 1.359(3) ?
C31 C32 . 1.386(4) ?
C31 C36 . 1.488(4) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.379(4) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.392(4) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.373(4) ?
C35 H35 . 0.9500 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
O41 N41 . 1.338(3) ?
N41 C41 . 1.347(4) ?
N41 C45 . 1.364(4) ?
C41 C42 . 1.386(4) ?
C41 C46 . 1.490(5) ?
C42 H42 . 0.9500 ?
C42 C43 . 1.382(5) ?
C43 H43 . 0.9500 ?
C43 C44 . 1.392(6) ?
C44 H44 . 0.9500 ?
C44 C45 . 1.376(5) ?
C45 H45 . 0.9500 ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
Co2 N3 . 2.096(3) y
Co2 N4 . 2.115(3) y
Co2 O51 . 2.092(2) y
Co2 O61 . 2.109(2) y
Co2 O71 . 2.102(2) y
Co2 O81 . 2.098(2) y
N3 C3 . 1.150(4) ?
C3 Se3 . 1.806(3) ?
N4 C4 . 1.155(4) ?
C4 Se4 . 1.805(3) ?
O51 N51 . 1.330(3) ?
N51 C51 . 1.361(4) ?
N51 C55 . 1.350(4) ?
C51 C52 . 1.374(4) ?
C51 C56 . 1.495(4) ?
C52 H52 . 0.9500 ?
C52 C53 . 1.384(4) ?
C53 H53 . 0.9500 ?
C53 C54 . 1.391(5) ?
C54 H54 . 0.9500 ?
C54 C55 . 1.371(5) ?
C55 H55 . 0.9500 ?
C56 H56A . 0.9800 ?
C56 H56B . 0.9800 ?
C56 H56C . 0.9800 ?
O61 N61 . 1.332(3) ?
N61 C61 . 1.353(4) ?
N61 C65 . 1.351(4) ?
C61 C62 . 1.383(5) ?
C61 C66 . 1.485(6) ?
C62 H62 . 0.9500 ?
C62 C63 . 1.366(6) ?
C63 H63 . 0.9500 ?
C63 C64 . 1.385(5) ?
C64 H64 . 0.9500 ?
C64 C65 . 1.376(4) ?
C65 H65 . 0.9500 ?
C66 H66A . 0.9800 ?
C66 H66B . 0.9800 ?
C66 H66C . 0.9800 ?
O71 N71 . 1.333(3) ?
N71 C71 . 1.362(4) ?
N71 C75 . 1.353(4) ?
C71 C72 . 1.391(4) ?
C71 C76 . 1.483(4) ?
C72 H72 . 0.9500 ?
C72 C73 . 1.380(4) ?
C73 H73 . 0.9500 ?
C73 C74 . 1.384(4) ?
C74 H74 . 0.9500 ?
C74 C75 . 1.373(4) ?
C75 H75 . 0.9500 ?
C76 H76A . 0.9800 ?
C76 H76B . 0.9800 ?
C76 H76C . 0.9800 ?
O81 N81 . 1.340(3) ?
N81 C81 . 1.358(4) ?
N81 C85 . 1.351(4) ?
C81 C82 . 1.387(5) ?
C81 C86 . 1.491(5) ?
C82 H82 . 0.9500 ?
C82 C83 . 1.377(5) ?
C83 H83 . 0.9500 ?
C83 C84 . 1.387(5) ?
C84 H84 . 0.9500 ?
C84 C85 . 1.375(4) ?
C85 H85 . 0.9500 ?
C86 H86A . 0.9800 ?
C86 H86B . 0.9800 ?
C86 H86C . 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
C15 H15 O21 . 0.95 2.36 3.158(4) 141
C26 H26C O11 . 0.98 2.49 3.367(5) 149
C35 H35 Se1 1_655 0.95 2.96 3.748(3) 141
C36 H36C O11 . 0.98 2.55 3.281(4) 131
C42 H42 Se3 3_666 0.95 2.87 3.811(4) 171
C52 H52 Se2 3_565 0.95 3.05 3.926(3) 153
C55 H55 O61 . 0.95 2.45 3.245(4) 141
C56 H56B Se2 3_565 0.98 3.02 3.933(3) 156
C65 H65 O81 . 0.95 2.40 3.140(4) 135
C66 H66A Se2 1_455 0.98 3.14 3.807(5) 126
C75 H75 Se3 1_655 0.95 2.95 3.726(3) 140
C75 H75 O81 . 0.95 2.62 3.075(3) 110
C76 H76C O51 . 0.98 2.61 3.354(4) 133
C86 H86B Se1 3_666 0.98 3.14 4.109(4) 169
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
Co1 O11 N11 C11 . . . . 151.0(2) ?
Co1 O11 N11 C15 . . . . -31.1(4) ?
Co1 O21 N21 C21 . . . . -99.2(3) ?
Co1 O21 N21 C25 . . . . 82.3(3) ?
Co1 O31 N31 C31 . . . . -95.3(2) ?
Co1 O31 N31 C35 . . . . 88.6(3) ?
Co1 O41 N41 C41 . . . . -117.7(3) ?
Co1 O41 N41 C45 . . . . 63.6(4) ?
O11 N11 C11 C12 . . . . 175.4(3) ?
O11 N11 C11 C16 . . . . -5.4(4) ?
O11 N11 C15 C14 . . . . -177.4(3) ?
N11 C11 C12 C13 . . . . 3.0(5) ?
C11 N11 C15 C14 . . . . 0.3(4) ?
C11 C12 C13 C14 . . . . -1.6(5) ?
C12 C13 C14 C15 . . . . -0.5(5) ?
C13 C14 C15 N11 . . . . 1.1(5) ?
C15 N11 C11 C12 . . . . -2.4(4) ?
C15 N11 C11 C16 . . . . 176.8(3) ?
C16 C11 C12 C13 . . . . -176.1(3) ?
O21 N21 C21 C22 . . . . -174.0(3) ?
O21 N21 C21 C26 . . . . 4.8(5) ?
O21 N21 C25 C24 . . . . 175.0(3) ?
N21 C21 C22 C23 . . . . -2.6(5) ?
C21 N21 C25 C24 . . . . -3.5(5) ?
C21 C22 C23 C24 . . . . -0.4(6) ?
C22 C23 C24 C25 . . . . 1.5(6) ?
C23 C24 C25 N21 . . . . 0.4(6) ?
C25 N21 C21 C22 . . . . 4.5(4) ?
C25 N21 C21 C26 . . . . -176.7(3) ?
C26 C21 C22 C23 . . . . 178.6(4) ?
O31 N31 C31 C32 . . . . -177.0(2) ?
O31 N31 C31 C36 . . . . 0.1(4) ?
O31 N31 C35 C34 . . . . 176.7(2) ?
N31 C31 C32 C33 . . . . 0.8(4) ?
C31 N31 C35 C34 . . . . 0.7(4) ?
C31 C32 C33 C34 . . . . -0.2(4) ?
C32 C33 C34 C35 . . . . -0.2(4) ?
C33 C34 C35 N31 . . . . -0.1(4) ?
C35 N31 C31 C32 . . . . -1.1(4) ?
C35 N31 C31 C36 . . . . 176.1(3) ?
C36 C31 C32 C33 . . . . -176.2(3) ?
O41 N41 C41 C42 . . . . -177.2(3) ?
O41 N41 C41 C46 . . . . 2.4(5) ?
O41 N41 C45 C44 . . . . 178.6(3) ?
N41 C41 C42 C43 . . . . -1.8(6) ?
C41 N41 C45 C44 . . . . 0.0(6) ?
C41 C42 C43 C44 . . . . 0.8(7) ?
C42 C43 C44 C45 . . . . 0.5(7) ?
C43 C44 C45 N41 . . . . -1.0(6) ?
C45 N41 C41 C42 . . . . 1.4(5) ?
C45 N41 C41 C46 . . . . -179.0(3) ?
C46 C41 C42 C43 . . . . 178.6(4) ?
Co2 O51 N51 C51 . . . . 128.0(2) ?
Co2 O51 N51 C55 . . . . -53.5(4) ?
Co2 O61 N61 C61 . . . . -115.5(3) ?
Co2 O61 N61 C65 . . . . 66.0(3) ?
Co2 O71 N71 C71 . . . . -95.9(3) ?
Co2 O71 N71 C75 . . . . 88.0(3) ?
Co2 O81 N81 C81 . . . . -125.5(2) ?
Co2 O81 N81 C85 . . . . 57.2(3) ?
O51 N51 C51 C52 . . . . 177.0(3) ?
O51 N51 C51 C56 . . . . -2.7(4) ?
O51 N51 C55 C54 . . . . -178.2(3) ?
N51 C51 C52 C53 . . . . 1.8(5) ?
C51 N51 C55 C54 . . . . 0.2(5) ?
C51 C52 C53 C54 . . . . -0.8(5) ?
C52 C53 C54 C55 . . . . -0.4(5) ?
C53 C54 C55 N51 . . . . 0.7(5) ?
C55 N51 C51 C52 . . . . -1.5(5) ?
C55 N51 C51 C56 . . . . 178.8(3) ?
C56 C51 C52 C53 . . . . -178.5(3) ?
O61 N61 C61 C62 . . . . -175.1(3) ?
O61 N61 C61 C66 . . . . 5.1(5) ?
O61 N61 C65 C64 . . . . 174.1(3) ?
N61 C61 C62 C63 . . . . 0.1(6) ?
C61 N61 C65 C64 . . . . -4.3(5) ?
C61 C62 C63 C64 . . . . -2.5(6) ?
C62 C63 C64 C65 . . . . 1.7(5) ?
C63 C64 C65 N61 . . . . 1.7(5) ?
C65 N61 C61 C62 . . . . 3.4(5) ?
C65 N61 C61 C66 . . . . -176.5(4) ?
C66 C61 C62 C63 . . . . 179.9(5) ?
O71 N71 C71 C72 . . . . -176.0(2) ?
O71 N71 C71 C76 . . . . 1.0(4) ?
O71 N71 C75 C74 . . . . 175.7(3) ?
N71 C71 C72 C73 . . . . 0.2(4) ?
C71 N71 C75 C74 . . . . -0.3(4) ?
C71 C72 C73 C74 . . . . -0.1(5) ?
C72 C73 C74 C75 . . . . -0.2(5) ?
C73 C74 C75 N71 . . . . 0.4(5) ?
C75 N71 C71 C72 . . . . 0.0(4) ?
C75 N71 C71 C76 . . . . 176.9(3) ?
C76 C71 C72 C73 . . . . -176.5(3) ?
O81 N81 C81 C82 . . . . 179.9(3) ?
O81 N81 C81 C86 . . . . -0.2(4) ?
O81 N81 C85 C84 . . . . 179.9(3) ?
N81 C81 C82 C83 . . . . 1.2(5) ?
C81 N81 C85 C84 . . . . 2.7(4) ?
C81 C82 C83 C84 . . . . 0.7(6) ?
C82 C83 C84 C85 . . . . -0.9(5) ?
C83 C84 C85 N81 . . . . -0.7(4) ?
C85 N81 C81 C82 . . . . -2.9(5) ?
C85 N81 C81 C86 . . . . 177.0(3) ?
C86 C81 C82 C83 . . . . -178.7(4) ?
