#------------------------------------------------------------------------------
#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/80/2228062.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_2228062
loop_
_publ_author_name
'Kennedy, Alan R.'
'McKellar, Scott C.'
'Okoth, Maurice O.'
_publ_section_title
;
 The cobalt(II) salt of the azo dye Orange G
;
_journal_coeditor_code           WM2388
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1330
_journal_page_last               m1331
_journal_paper_doi               10.1107/S1600536810037360
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
;
[Co (H2 O)6] (C16 H10 N2 O7 S2 ), 4H2 O
;
_chemical_formula_moiety
;
C16 H10 N2 O7 S2, Co H12 O6, 4(H2 O)
;
_chemical_formula_sum            'C16 H30 Co N2 O17 S2'
_chemical_formula_weight         645.47
_chemical_name_systematic
;
hexaaquacobalt(II)
7-oxo-8-(2-phenylhydrazin-1-ylidene)-7,8-dihydronaphthalene-1,3-disulfonate
tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.470(2)
_cell_angle_beta                 90.8130(10)
_cell_angle_gamma                101.1750(10)
_cell_formula_units_Z            6
_cell_length_a                   10.0768(3)
_cell_length_b                   14.6463(5)
_cell_length_c                   26.3881(8)
_cell_measurement_reflns_used    207115
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.00
_cell_volume                     3812.4(2)
_computing_cell_refinement
'COLLECT (Hooft, 1988) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection
'COLLECT (Hooft, 1988) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            63505
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment cut from large block'
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.951
_refine_diff_density_min         -1.025
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1216
_refine_ls_number_reflns         16529
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+4.7352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                10980
_reflns_number_total             16529
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2388.cif
_cod_data_source_block           I
_cod_database_code               2228062
_cod_database_fobs_code          2228062
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.55837(5) 0.50041(3) 0.767621(19) 0.01612(13) Uani d . 1 . .
Co Co2 1.09697(5) 0.47172(4) 0.889819(19) 0.01716(13) Uani d . 1 . .
Co Co3 0.76533(5) 0.49375(3) 0.574876(19) 0.01670(13) Uani d . 1 . .
S S1 0.96481(9) 0.73184(6) 0.78316(3) 0.0152(2) Uani d . 1 . .
S S2 0.77827(10) 0.70362(7) 0.97236(3) 0.0185(2) Uani d . 1 . .
S S3 0.68205(9) 0.24597(6) 0.88288(3) 0.0153(2) Uani d . 1 . .
S S4 0.88476(9) 0.25429(6) 0.69503(3) 0.0172(2) Uani d . 1 . .
S S5 0.63595(9) 0.74418(6) 0.44610(3) 0.0162(2) Uani d . 1 . .
S S6 0.46525(10) 0.72989(6) 0.63783(4) 0.0186(2) Uani d . 1 . .
O O1 0.9712(3) 0.63918(17) 0.80008(9) 0.0186(6) Uani d . 1 . .
O O2 0.8563(3) 0.72713(18) 0.74589(9) 0.0195(6) Uani d . 1 . .
O O1W 0.4973(3) 0.37083(18) 0.79310(11) 0.0232(6) Uani d D 1 . .
H H1W 0.415(2) 0.342(3) 0.7953(15) 0.028 Uiso d D 1 . .
H H2W 0.540(3) 0.350(3) 0.8171(12) 0.028 Uiso d D 1 . .
O O3 1.0961(3) 0.77837(17) 0.76568(10) 0.0198(6) Uani d . 1 . .
O O2W 0.5992(3) 0.63442(19) 0.74398(10) 0.0225(6) Uani d D 1 . .
H H3W 0.680(2) 0.668(3) 0.7485(13) 0.027 Uiso d D 1 . .
H H4W 0.585(4) 0.639(3) 0.7117(8) 0.027 Uiso d D 1 . .
O O4 0.8326(3) 0.61801(18) 0.96543(10) 0.0249(6) Uani d . 1 . .
O O3W 0.7601(3) 0.48354(19) 0.76745(11) 0.0247(6) Uani d D 1 . .
H H5W 0.828(3) 0.527(2) 0.7756(15) 0.030 Uiso d D 1 . .
H H6W 0.792(4) 0.446(2) 0.7475(13) 0.030 Uiso d D 1 . .
O O5 0.6328(3) 0.68611(19) 0.96374(10) 0.0257(6) Uani d . 1 . .
O O4W 0.6049(3) 0.56462(19) 0.84107(10) 0.0212(6) Uani d D 1 . .
H H7W 0.552(4) 0.604(2) 0.8462(14) 0.025 Uiso d D 1 . .
H H8W 0.593(4) 0.532(2) 0.8668(11) 0.025 Uiso d D 1 . .
O O6 0.8210(3) 0.75364(19) 1.02103(9) 0.0228(6) Uani d . 1 . .
O O5W 0.3525(3) 0.51391(19) 0.77254(10) 0.0225(6) Uani d D 1 . .
H H9W 0.338(4) 0.5708(16) 0.7693(14) 0.027 Uiso d D 1 . .
H H10W 0.314(4) 0.503(2) 0.8009(10) 0.027 Uiso d D 1 . .
O O7 1.0901(3) 1.11905(18) 0.79352(10) 0.0228(6) Uani d . 1 . .
O O6W 0.5178(3) 0.4498(2) 0.69298(10) 0.0257(6) Uani d D 1 . .
H H11W 0.440(2) 0.422(3) 0.6801(14) 0.031 Uiso d D 1 . .
H H12W 0.572(3) 0.432(3) 0.6706(13) 0.031 Uiso d D 1 . .
O O8 0.7820(3) 0.25815(17) 0.92442(9) 0.0192(6) Uani d . 1 . .
O O7W 1.0419(3) 0.33513(19) 0.91018(11) 0.0227(6) Uani d D 1 . .
H H13W 1.083(3) 0.308(3) 0.9312(13) 0.027 Uiso d D 1 . .
H H14W 0.9581(19) 0.310(3) 0.9125(15) 0.027 Uiso d D 1 . .
O O9 0.5494(2) 0.19767(18) 0.89640(10) 0.0205(6) Uani d . 1 . .
O O8W 1.1558(3) 0.60918(19) 0.87249(10) 0.0227(6) Uani d D 1 . .
H H15W 1.111(3) 0.623(3) 0.8474(12) 0.027 Uiso d D 1 . .
H H16W 1.237(2) 0.639(3) 0.8684(15) 0.027 Uiso d D 1 . .
O O10 0.6780(3) 0.33652(17) 0.86250(9) 0.0190(6) Uani d . 1 . .
O O9W 1.1383(3) 0.5181(2) 0.96528(10) 0.0250(6) Uani d D 1 . .
H H17W 1.186(4) 0.5688(17) 0.9799(14) 0.030 Uiso d D 1 . .
H H18W 1.132(4) 0.480(2) 0.9885(12) 0.030 Uiso d D 1 . .
O O11 0.8454(3) 0.34519(18) 0.70179(10) 0.0246(6) Uani d . 1 . .
O O10W 1.2957(3) 0.44753(19) 0.87963(10) 0.0225(6) Uani d D 1 . .
H H19W 1.360(3) 0.473(2) 0.9008(13) 0.027 Uiso d D 1 . .
H H20W 1.304(4) 0.3896(13) 0.8779(15) 0.027 Uiso d D 1 . .
O O12 0.8292(3) 0.20489(19) 0.64750(9) 0.0229(6) Uani d . 1 . .
O O11W 1.0572(3) 0.42212(19) 0.81367(10) 0.0223(6) Uani d D 1 . .
H H21W 1.105(4) 0.380(2) 0.8056(14) 0.027 Uiso d D 1 . .
H H22W 1.071(4) 0.459(2) 0.7898(12) 0.027 Uiso d D 1 . .
O O13 1.0300(3) 0.26048(19) 0.70050(10) 0.0238(6) Uani d . 1 . .
O O12W 0.8971(3) 0.49024(19) 0.89176(11) 0.0223(6) Uani d D 1 . .
H H23W 0.863(4) 0.528(2) 0.9108(13) 0.027 Uiso d D 1 . .
H H24W 0.828(3) 0.447(2) 0.8840(15) 0.027 Uiso d D 1 . .
O O14 0.5746(3) -0.13949(17) 0.88684(10) 0.0208(6) Uani d . 1 . .
O O13W 0.6923(3) 0.38392(18) 0.61962(10) 0.0227(6) Uani d D 1 . .
H H25W 0.750(3) 0.359(2) 0.6361(14) 0.027 Uiso d D 1 . .
H H26W 0.634(3) 0.3351(19) 0.6094(15) 0.027 Uiso d D 1 . .
O O15 0.7666(3) 0.78774(17) 0.42708(10) 0.0214(6) Uani d . 1 . .
O O14W 0.8255(3) 0.6108(2) 0.53505(11) 0.0265(7) Uani d D 1 . .
H H27W 0.780(3) 0.627(3) 0.5104(12) 0.032 Uiso d D 1 . .
H H28W 0.907(2) 0.641(3) 0.5306(15) 0.032 Uiso d D 1 . .
O O16 0.5229(3) 0.74048(18) 0.41075(9) 0.0205(6) Uani d . 1 . .
O O15W 0.7972(3) 0.58080(19) 0.64190(11) 0.0253(6) Uani d D 1 . .
H H29W 0.748(3) 0.624(2) 0.6445(16) 0.030 Uiso d D 1 . .
H H30W 0.874(2) 0.610(2) 0.6552(16) 0.030 Uiso d D 1 . .
O O17 0.6399(3) 0.65155(17) 0.46390(10) 0.0203(6) Uani d . 1 . .
O O16W 0.5631(3) 0.51140(19) 0.56506(10) 0.0202(6) Uani d D 1 . .
H H31W 0.529(3) 0.547(2) 0.5869(12) 0.024 Uiso d D 1 . .
H H32W 0.493(3) 0.4661(19) 0.5590(14) 0.024 Uiso d D 1 . .
O O18 0.5391(3) 0.65342(19) 0.63945(10) 0.0257(6) Uani d . 1 . .
O O17W 0.7270(3) 0.4100(2) 0.50873(10) 0.0242(6) Uani d D 1 . .
H H33W 0.784(3) 0.375(2) 0.5021(14) 0.029 Uiso d D 1 . .
H H34W 0.729(4) 0.441(2) 0.4827(11) 0.029 Uiso d D 1 . .
O O19 0.3240(3) 0.6965(2) 0.62217(11) 0.0280(7) Uani d . 1 . .
O O18W 0.9590(3) 0.46353(19) 0.58642(12) 0.0267(7) Uani d D 1 . .
H H35W 0.970(4) 0.4055(13) 0.5839(17) 0.032 Uiso d D 1 . .
H H36W 1.040(2) 0.493(2) 0.5890(17) 0.032 Uiso d D 1 . .
O O20 0.4800(3) 0.78783(18) 0.68518(10) 0.0253(6) Uani d . 1 . .
O O19W 0.4276(3) 0.68555(18) 0.85871(10) 0.0223(6) Uani d D 1 . .
H H37W 0.478(4) 0.7386(18) 0.8689(13) 0.027 Uiso d D 1 . .
H H38W 0.403(4) 0.698(2) 0.8286(9) 0.027 Uiso d D 1 . .
O O21 0.7537(3) 1.13329(17) 0.44848(9) 0.0203(6) Uani d . 1 . .
O O20W 1.0664(3) 0.6635(2) 0.66736(11) 0.0264(7) Uani d D 1 . .
H H39W 1.072(4) 0.7158(19) 0.6845(13) 0.032 Uiso d D 1 . .
H H40W 1.137(3) 0.678(3) 0.6484(13) 0.032 Uiso d D 1 . .
O O21W 0.3253(3) 0.7000(2) 0.76328(10) 0.0238(6) Uani d D 1 . .
H H41W 0.377(3) 0.732(3) 0.7419(13) 0.029 Uiso d D 1 . .
H H42W 0.253(2) 0.723(3) 0.7602(15) 0.029 Uiso d D 1 . .
O O22W 1.0745(3) 0.4915(2) 0.71520(11) 0.0283(7) Uani d D 1 . .
H H43W 0.996(3) 0.460(2) 0.7045(16) 0.034 Uiso d D 1 . .
H H44W 1.072(4) 0.5461(15) 0.7041(16) 0.034 Uiso d D 1 . .
O O23W 0.5375(3) 0.4923(2) 0.93519(10) 0.0265(7) Uani d D 1 . .
H H45W 0.580(4) 0.5470(14) 0.9478(15) 0.032 Uiso d D 1 . .
H H46W 0.579(4) 0.456(2) 0.9506(15) 0.032 Uiso d D 1 . .
O O24W 0.6319(3) 0.35913(19) 0.99677(11) 0.0273(7) Uani d D 1 . .
H H47W 0.557(3) 0.329(2) 1.0089(15) 0.033 Uiso d D 1 . .
H H48W 0.662(4) 0.311(2) 0.9830(15) 0.033 Uiso d D 1 . .
O O25W 0.3178(3) 0.2676(2) 0.88730(11) 0.0263(7) Uani d D 1 . .
H H49W 0.281(3) 0.252(3) 0.9161(10) 0.032 Uiso d D 1 . .
H H50W 0.398(2) 0.253(3) 0.8923(15) 0.032 Uiso d D 1 . .
O O26W 0.2200(3) 0.29879(18) 0.78462(11) 0.0249(6) Uani d D 1 . .
H H51W 0.178(4) 0.283(3) 0.7550(9) 0.030 Uiso d D 1 . .
H H52W 0.192(4) 0.2477(19) 0.7998(12) 0.030 Uiso d D 1 . .
O O27W 0.2554(3) 0.3950(2) 0.66159(12) 0.0332(7) Uani d D 1 . .
H H53W 0.231(4) 0.3340(13) 0.6620(17) 0.040 Uiso d D 1 . .
H H54W 0.201(4) 0.414(3) 0.6828(14) 0.040 Uiso d D 1 . .
O O28W 0.9989(3) 0.27951(19) 0.57343(10) 0.0231(6) Uani d D 1 . .
H H55W 0.949(3) 0.238(2) 0.5906(14) 0.028 Uiso d D 1 . .
H H56W 1.076(2) 0.265(3) 0.5779(15) 0.028 Uiso d D 1 . .
O O29W 0.2375(3) 0.5172(2) 0.58405(11) 0.0281(7) Uani d D 1 . .
H H57W 0.276(4) 0.5714(15) 0.5985(15) 0.034 Uiso d D 1 . .
H H58W 0.263(4) 0.479(2) 0.6045(14) 0.034 Uiso d D 1 . .
O O30W 0.9102(3) 0.30277(19) 0.47948(11) 0.0237(6) Uani d D 1 . .
H H59W 0.941(4) 0.286(2) 0.5067(10) 0.028 Uiso d D 1 . .
H H60W 0.853(3) 0.252(2) 0.4683(13) 0.028 Uiso d D 1 . .
N N1 0.9773(3) 0.9315(2) 0.76101(11) 0.0156(7) Uani d . 1 . .
N N2 1.0132(3) 0.9896(2) 0.72600(12) 0.0179(7) Uani d . 1 . .
H H1N 1.049(4) 1.047(3) 0.7371(15) 0.021 Uiso d . 1 . .
N N3 0.6850(3) 0.0514(2) 0.91295(11) 0.0162(7) Uani d . 1 . .
N N4 0.6534(3) -0.0023(2) 0.95014(12) 0.0171(7) Uani d . 1 . .
H H2N 0.615(4) -0.052(3) 0.9427(16) 0.021 Uiso d . 1 . .
N N5 0.6475(3) 0.9429(2) 0.42117(11) 0.0159(7) Uani d . 1 . .
N N6 0.6777(3) 0.9984(2) 0.38471(12) 0.0175(7) Uani d . 1 . .
H H3N 0.713(4) 1.051(3) 0.3951(16) 0.021 Uiso d . 1 . .
C C1 0.9985(4) 0.9627(3) 0.81018(14) 0.0169(8) Uani d . 1 . .
C C2 1.0459(4) 1.0606(3) 0.82555(15) 0.0209(8) Uani d . 1 . .
C C3 1.0344(4) 1.0913(3) 0.87812(14) 0.0203(8) Uani d . 1 . .
H H3 1.0637 1.1552 0.8888 0.024 Uiso calc R 1 . .
C C4 0.9824(4) 1.0297(3) 0.91211(14) 0.0194(8) Uani d . 1 . .
H H4 0.9724 1.0522 0.9461 0.023 Uiso calc R 1 . .
C C5 0.9413(4) 0.9311(3) 0.89878(14) 0.0179(8) Uani d . 1 . .
C C6 0.9548(3) 0.8952(3) 0.84803(13) 0.0150(8) Uani d . 1 . .
C C7 0.9268(3) 0.7966(2) 0.83949(13) 0.0147(8) Uani d . 1 . .
C C8 0.8724(4) 0.7397(3) 0.87726(14) 0.0164(8) Uani d . 1 . .
H H8 0.8492 0.6741 0.8702 0.020 Uiso calc R 1 . .
C C9 0.8516(4) 0.7778(3) 0.92547(13) 0.0168(8) Uani d . 1 . .
C C10 0.8892(4) 0.8724(3) 0.93646(14) 0.0186(8) Uani d . 1 . .
H H10 0.8796 0.8979 0.9699 0.022 Uiso calc R 1 . .
C C11 0.9855(4) 0.9627(3) 0.67409(14) 0.0185(8) Uani d . 1 . .
C C12 1.0236(4) 1.0308(3) 0.63942(15) 0.0207(8) Uani d . 1 . .
H H12 1.0644 1.0927 0.6510 0.025 Uiso calc R 1 . .
C C13 1.0014(4) 1.0071(3) 0.58792(15) 0.0247(9) Uani d . 1 . .
H H13 1.0264 1.0533 0.5642 0.030 Uiso calc R 1 . .
C C14 0.9431(4) 0.9169(3) 0.57058(15) 0.0258(9) Uani d . 1 . .
H H14 0.9294 0.9011 0.5352 0.031 Uiso calc R 1 . .
C C15 0.9049(4) 0.8498(3) 0.60534(15) 0.0257(9) Uani d . 1 . .
H H15 0.8647 0.7879 0.5935 0.031 Uiso calc R 1 . .
C C16 0.9246(4) 0.8720(3) 0.65739(15) 0.0235(9) Uani d . 1 . .
H H16 0.8971 0.8261 0.6810 0.028 Uiso calc R 1 . .
C C17 0.6620(4) 0.0152(3) 0.86506(14) 0.0158(8) Uani d . 1 . .
C C18 0.6150(4) -0.0844(3) 0.85263(14) 0.0184(8) Uani d . 1 . .
C C19 0.6216(4) -0.1191(3) 0.80070(14) 0.0187(8) Uani d . 1 . .
H H19 0.5901 -0.1836 0.7917 0.022 Uiso calc R 1 . .
C C20 0.6717(4) -0.0616(3) 0.76451(14) 0.0185(8) Uani d . 1 . .
H H20 0.6789 -0.0873 0.7310 0.022 Uiso calc R 1 . .
C C21 0.7145(4) 0.0373(2) 0.77505(14) 0.0156(8) Uani d . 1 . .
C C22 0.7032(4) 0.0783(3) 0.82477(13) 0.0152(8) Uani d . 1 . .
C C23 0.7332(3) 0.1779(3) 0.83067(13) 0.0145(8) Uani d . 1 . .
C C24 0.7888(4) 0.2306(3) 0.79142(14) 0.0174(8) Uani d . 1 . .
H H24 0.8140 0.2964 0.7968 0.021 Uiso calc R 1 . .
C C25 0.8081(4) 0.1874(3) 0.74396(13) 0.0160(8) Uani d . 1 . .
C C26 0.7663(4) 0.0926(3) 0.73539(14) 0.0176(8) Uani d . 1 . .
H H26 0.7725 0.0642 0.7024 0.021 Uiso calc R 1 . .
C C27 0.6836(4) 0.0304(3) 1.00097(14) 0.0181(8) Uani d . 1 . .
C C28 0.6471(4) -0.0325(3) 1.03830(14) 0.0217(9) Uani d . 1 . .
H H28 0.6060 -0.0955 1.0293 0.026 Uiso calc R 1 . .
C C29 0.6721(4) -0.0012(3) 1.08900(15) 0.0260(9) Uani d . 1 . .
H H29 0.6483 -0.0435 1.1148 0.031 Uiso calc R 1 . .
C C30 0.7311(4) 0.0907(3) 1.10243(15) 0.0242(9) Uani d . 1 . .
H H30 0.7458 0.1117 1.1372 0.029 Uiso calc R 1 . .
C C31 0.7686(4) 0.1519(3) 1.06474(14) 0.0231(9) Uani d . 1 . .
H H31 0.8102 0.2148 1.0738 0.028 Uiso calc R 1 . .
C C32 0.7460(4) 0.1223(3) 1.01391(15) 0.0235(9) Uani d . 1 . .
H H32 0.7729 0.1642 0.9882 0.028 Uiso calc R 1 . .
C C33 0.6712(4) 0.9774(2) 0.46917(14) 0.0159(8) Uani d . 1 . .
C C34 0.7143(4) 1.0771(3) 0.48250(14) 0.0177(8) Uani d . 1 . .
C C35 0.7050(4) 1.1104(3) 0.53434(14) 0.0174(8) Uani d . 1 . .
H H35 0.7307 1.1752 0.5436 0.021 Uiso calc R 1 . .
C C36 0.6603(4) 1.0508(3) 0.57003(15) 0.0194(8) Uani d . 1 . .
H H36 0.6534 1.0752 0.6039 0.023 Uiso calc R 1 . .
C C37 0.6226(4) 0.9514(2) 0.55889(14) 0.0160(8) Uani d . 1 . .
C C38 0.6340(4) 0.9126(2) 0.50909(13) 0.0149(8) Uani d . 1 . .
C C39 0.6059(3) 0.8128(2) 0.50205(13) 0.0145(7) Uani d . 1 . .
C C40 0.5558(4) 0.7592(3) 0.54198(14) 0.0166(8) Uani d . 1 . .
H H40 0.5336 0.6932 0.5367 0.020 Uiso calc R 1 . .
C C41 0.5377(4) 0.8009(3) 0.58955(14) 0.0168(8) Uani d . 1 . .
C C42 0.5753(4) 0.8957(3) 0.59870(14) 0.0165(8) Uani d . 1 . .
H H42 0.5692 0.9234 0.6319 0.020 Uiso calc R 1 . .
C C43 0.6465(4) 0.9681(3) 0.33345(14) 0.0186(8) Uani d . 1 . .
C C44 0.6822(4) 1.0328(3) 0.29734(14) 0.0203(8) Uani d . 1 . .
H H44 0.7229 1.0955 0.3074 0.024 Uiso calc R 1 . .
C C45 0.6579(4) 1.0052(3) 0.24633(15) 0.0266(9) Uani d . 1 . .
H H45 0.6823 1.0491 0.2214 0.032 Uiso calc R 1 . .
C C46 0.5985(4) 0.9142(3) 0.23155(15) 0.0286(10) Uani d . 1 . .
H H46 0.5824 0.8956 0.1965 0.034 Uiso calc R 1 . .
C C47 0.5624(4) 0.8500(3) 0.26805(15) 0.0251(9) Uani d . 1 . .
H H47 0.5213 0.7875 0.2578 0.030 Uiso calc R 1 . .
C C48 0.5859(4) 0.8763(3) 0.31951(15) 0.0222(9) Uani d . 1 . .
H H48 0.5611 0.8325 0.3445 0.027 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 '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'
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'
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
O1W Co1 O2W . . 173.61(11) ?
O1W Co1 O6W . . 91.55(12) ?
O2W Co1 O6W . . 89.54(12) ?
O1W Co1 O3W . . 91.02(11) ?
O2W Co1 O3W . . 95.18(11) ?
O6W Co1 O3W . . 94.49(11) ?
O1W Co1 O4W . . 93.86(11) ?
O2W Co1 O4W . . 85.06(11) ?
O6W Co1 O4W . . 174.58(11) ?
O3W Co1 O4W . . 85.61(11) ?
O1W Co1 O5W . . 86.34(11) ?
O2W Co1 O5W . . 87.40(11) ?
O6W Co1 O5W . . 88.23(11) ?
O3W Co1 O5W . . 176.26(11) ?
O4W Co1 O5W . . 91.92(11) ?
O8W Co2 O9W . . 86.98(11) ?
O8W Co2 O7W . . 177.60(12) ?
O9W Co2 O7W . . 90.72(11) ?
O8W Co2 O12W . . 89.06(11) ?
O9W Co2 O12W . . 93.82(11) ?
O7W Co2 O12W . . 91.79(11) ?
O8W Co2 O11W . . 93.99(11) ?
O9W Co2 O11W . . 178.69(11) ?
O7W Co2 O11W . . 88.29(11) ?
O12W Co2 O11W . . 87.07(11) ?
O8W Co2 O10W . . 91.38(11) ?
O9W Co2 O10W . . 92.32(11) ?
O7W Co2 O10W . . 88.01(11) ?
O12W Co2 O10W . . 173.86(11) ?
O11W Co2 O10W . . 86.78(11) ?
O17W Co3 O14W . . 91.59(12) ?
O17W Co3 O13W . . 92.58(11) ?
O14W Co3 O13W . . 173.89(12) ?
O17W Co3 O15W . . 177.78(11) ?
O14W Co3 O15W . . 87.98(12) ?
O13W Co3 O15W . . 87.68(11) ?
O17W Co3 O18W . . 93.78(11) ?
O14W Co3 O18W . . 96.96(11) ?
O13W Co3 O18W . . 87.21(11) ?
O15W Co3 O18W . . 88.44(11) ?
O17W Co3 O16W . . 84.57(11) ?
O14W Co3 O16W . . 88.13(11) ?
O13W Co3 O16W . . 87.83(11) ?
O15W Co3 O16W . . 93.24(11) ?
O18W Co3 O16W . . 174.70(11) ?
O2 S1 O3 . . 113.05(15) ?
O2 S1 O1 . . 111.34(15) ?
O3 S1 O1 . . 111.08(15) ?
O2 S1 C7 . . 108.61(16) ?
O3 S1 C7 . . 107.80(16) ?
O1 S1 C7 . . 104.52(16) ?
O5 S2 O6 . . 112.94(16) ?
O5 S2 O4 . . 111.83(17) ?
O6 S2 O4 . . 111.87(16) ?
O5 S2 C9 . . 107.29(17) ?
O6 S2 C9 . . 105.89(17) ?
O4 S2 C9 . . 106.52(16) ?
O9 S3 O8 . . 113.44(15) ?
O9 S3 O10 . . 112.07(15) ?
O8 S3 O10 . . 109.83(15) ?
O9 S3 C23 . . 106.34(16) ?
O8 S3 C23 . . 110.14(16) ?
O10 S3 C23 . . 104.58(16) ?
O13 S4 O12 . . 112.53(16) ?
O13 S4 O11 . . 112.68(17) ?
O12 S4 O11 . . 111.26(16) ?
O13 S4 C25 . . 107.35(16) ?
O12 S4 C25 . . 106.12(17) ?
O11 S4 C25 . . 106.41(16) ?
O16 S5 O15 . . 114.18(16) ?
O16 S5 O17 . . 111.30(15) ?
O15 S5 O17 . . 111.24(15) ?
O16 S5 C39 . . 107.52(16) ?
O15 S5 C39 . . 107.18(16) ?
O17 S5 C39 . . 104.82(16) ?
O20 S6 O19 . . 112.47(17) ?
O20 S6 O18 . . 112.27(16) ?
O19 S6 O18 . . 111.72(17) ?
O20 S6 C41 . . 107.48(17) ?
O19 S6 C41 . . 105.72(17) ?
O18 S6 C41 . . 106.70(17) ?
Co1 O1W H1W . . 126(2) ?
Co1 O1W H2W . . 123(3) ?
H1W O1W H2W . . 104(2) ?
Co1 O2W H3W . . 120(3) ?
Co1 O2W H4W . . 115(3) ?
H3W O2W H4W . . 101(2) ?
Co1 O3W H5W . . 125(3) ?
Co1 O3W H6W . . 125(3) ?
H5W O3W H6W . . 104(3) ?
Co1 O4W H7W . . 107(3) ?
Co1 O4W H8W . . 120(3) ?
H7W O4W H8W . . 104(2) ?
Co1 O5W H9W . . 115(3) ?
Co1 O5W H10W . . 117(3) ?
H9W O5W H10W . . 99(2) ?
Co1 O6W H11W . . 126(3) ?
Co1 O6W H12W . . 129(3) ?
H11W O6W H12W . . 101(2) ?
Co2 O7W H13W . . 127(3) ?
Co2 O7W H14W . . 121(2) ?
H13W O7W H14W . . 105(3) ?
Co2 O8W H15W . . 113(3) ?
Co2 O8W H16W . . 127(3) ?
H15W O8W H16W . . 104(3) ?
Co2 O9W H17W . . 133(3) ?
Co2 O9W H18W . . 121(3) ?
H17W O9W H18W . . 103(2) ?
Co2 O10W H19W . . 120(3) ?
Co2 O10W H20W . . 116(3) ?
H19W O10W H20W . . 102(2) ?
Co2 O11W H21W . . 110(3) ?
Co2 O11W H22W . . 121(3) ?
H21W O11W H22W . . 104(2) ?
Co2 O12W H23W . . 129(3) ?
Co2 O12W H24W . . 125(2) ?
H23W O12W H24W . . 102(2) ?
Co3 O13W H25W . . 119(3) ?
Co3 O13W H26W . . 124(3) ?
H25W O13W H26W . . 101(2) ?
Co3 O14W H27W . . 125(3) ?
Co3 O14W H28W . . 128(3) ?
H27W O14W H28W . . 103(3) ?
Co3 O15W H29W . . 115(3) ?
Co3 O15W H30W . . 127(3) ?
H29W O15W H30W . . 102(2) ?
Co3 O16W H31W . . 120(2) ?
Co3 O16W H32W . . 125(3) ?
H31W O16W H32W . . 100(2) ?
Co3 O17W H33W . . 116(3) ?
Co3 O17W H34W . . 112(3) ?
H33W O17W H34W . . 103(3) ?
Co3 O18W H35W . . 120(2) ?
Co3 O18W H36W . . 138(3) ?
H35W O18W H36W . . 102(2) ?
H37W O19W H38W . . 101(2) ?
H39W O20W H40W . . 99(2) ?
H41W O21W H42W . . 101(2) ?
H43W O22W H44W . . 101(2) ?
H45W O23W H46W . . 101(2) ?
H47W O24W H48W . . 99(2) ?
H49W O25W H50W . . 99(2) ?
H51W O26W H52W . . 100(2) ?
H53W O27W H54W . . 102(3) ?
H55W O28W H56W . . 100(2) ?
H57W O29W H58W . . 101(2) ?
H59W O30W H60W . . 103(2) ?
N2 N1 C1 . . 118.8(3) ?
N1 N2 C11 . . 121.3(3) ?
N1 N2 H1N . . 115(3) ?
C11 N2 H1N . . 123(3) ?
N4 N3 C17 . . 119.3(3) ?
N3 N4 C27 . . 121.6(3) ?
N3 N4 H2N . . 116(3) ?
C27 N4 H2N . . 122(3) ?
N6 N5 C33 . . 118.9(3) ?
N5 N6 C43 . . 121.7(3) ?
N5 N6 H3N . . 113(3) ?
C43 N6 H3N . . 126(3) ?
N1 C1 C2 . . 122.3(3) ?
N1 C1 C6 . . 116.7(3) ?
C2 C1 C6 . . 120.5(3) ?
O7 C2 C3 . . 120.2(4) ?
O7 C2 C1 . . 121.2(4) ?
C3 C2 C1 . . 118.5(3) ?
C4 C3 C2 . . 120.5(4) ?
C4 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
C3 C4 C5 . . 122.5(4) ?
C3 C4 H4 . . 118.7 ?
C5 C4 H4 . . 118.7 ?
C10 C5 C6 . . 121.2(3) ?
C10 C5 C4 . . 118.6(3) ?
C6 C5 C4 . . 120.2(3) ?
C7 C6 C5 . . 116.5(3) ?
C7 C6 C1 . . 126.2(3) ?
C5 C6 C1 . . 117.3(3) ?
C8 C7 C6 . . 120.9(3) ?
C8 C7 S1 . . 113.0(3) ?
C6 C7 S1 . . 126.0(3) ?
C7 C8 C9 . . 120.7(3) ?
C7 C8 H8 . . 119.7 ?
C9 C8 H8 . . 119.7 ?
C10 C9 C8 . . 119.9(3) ?
C10 C9 S2 . . 120.5(3) ?
C8 C9 S2 . . 119.6(3) ?
C9 C10 C5 . . 120.3(3) ?
C9 C10 H10 . . 119.8 ?
C5 C10 H10 . . 119.8 ?
C16 C11 C12 . . 120.7(4) ?
C16 C11 N2 . . 122.2(3) ?
C12 C11 N2 . . 117.1(3) ?
C13 C12 C11 . . 119.2(4) ?
C13 C12 H12 . . 120.4 ?
C11 C12 H12 . . 120.4 ?
C14 C13 C12 . . 120.9(4) ?
C14 C13 H13 . . 119.6 ?
C12 C13 H13 . . 119.6 ?
C13 C14 C15 . . 119.4(4) ?
C13 C14 H14 . . 120.3 ?
C15 C14 H14 . . 120.3 ?
C14 C15 C16 . . 120.9(4) ?
C14 C15 H15 . . 119.6 ?
C16 C15 H15 . . 119.6 ?
C11 C16 C15 . . 118.9(4) ?
C11 C16 H16 . . 120.6 ?
C15 C16 H16 . . 120.6 ?
N3 C17 C18 . . 122.5(3) ?
N3 C17 C22 . . 116.8(3) ?
C18 C17 C22 . . 120.2(3) ?
O14 C18 C19 . . 120.7(3) ?
O14 C18 C17 . . 121.0(3) ?
C19 C18 C17 . . 118.2(3) ?
C20 C19 C18 . . 121.1(4) ?
C20 C19 H19 . . 119.5 ?
C18 C19 H19 . . 119.5 ?
C19 C20 C21 . . 122.2(4) ?
C19 C20 H20 . . 118.9 ?
C21 C20 H20 . . 118.9 ?
C26 C21 C22 . . 120.8(3) ?
C26 C21 C20 . . 118.8(3) ?
C22 C21 C20 . . 120.4(3) ?
C21 C22 C23 . . 116.8(3) ?
C21 C22 C17 . . 117.4(3) ?
C23 C22 C17 . . 125.9(3) ?
C24 C23 C22 . . 120.9(3) ?
C24 C23 S3 . . 113.6(3) ?
C22 C23 S3 . . 124.9(3) ?
C23 C24 C25 . . 120.5(3) ?
C23 C24 H24 . . 119.7 ?
C25 C24 H24 . . 119.7 ?
C26 C25 C24 . . 119.9(3) ?
C26 C25 S4 . . 119.8(3) ?
C24 C25 S4 . . 120.3(3) ?
C25 C26 C21 . . 120.5(3) ?
C25 C26 H26 . . 119.7 ?
C21 C26 H26 . . 119.7 ?
C32 C27 C28 . . 120.9(4) ?
C32 C27 N4 . . 121.6(3) ?
C28 C27 N4 . . 117.5(3) ?
C29 C28 C27 . . 118.7(4) ?
C29 C28 H28 . . 120.6 ?
C27 C28 H28 . . 120.6 ?
C30 C29 C28 . . 120.9(4) ?
C30 C29 H29 . . 119.5 ?
C28 C29 H29 . . 119.5 ?
C29 C30 C31 . . 119.5(4) ?
C29 C30 H30 . . 120.3 ?
C31 C30 H30 . . 120.3 ?
C30 C31 C32 . . 120.7(4) ?
C30 C31 H31 . . 119.7 ?
C32 C31 H31 . . 119.7 ?
C31 C32 C27 . . 119.2(4) ?
C31 C32 H32 . . 120.4 ?
C27 C32 H32 . . 120.4 ?
N5 C33 C34 . . 122.4(3) ?
N5 C33 C38 . . 117.1(3) ?
C34 C33 C38 . . 120.0(3) ?
O21 C34 C35 . . 120.9(3) ?
O21 C34 C33 . . 120.5(3) ?
C35 C34 C33 . . 118.5(3) ?
C36 C35 C34 . . 120.7(3) ?
C36 C35 H35 . . 119.6 ?
C34 C35 H35 . . 119.6 ?
C35 C36 C37 . . 122.5(4) ?
C35 C36 H36 . . 118.7 ?
C37 C36 H36 . . 118.7 ?
C42 C37 C38 . . 121.8(3) ?
C42 C37 C36 . . 118.0(3) ?
C38 C37 C36 . . 120.2(3) ?
C37 C38 C39 . . 116.8(3) ?
C37 C38 C33 . . 117.5(3) ?
C39 C38 C33 . . 125.7(3) ?
C40 C39 C38 . . 119.9(3) ?
C40 C39 S5 . . 113.3(3) ?
C38 C39 S5 . . 126.7(3) ?
C41 C40 C39 . . 121.0(3) ?
C41 C40 H40 . . 119.5 ?
C39 C40 H40 . . 119.5 ?
C42 C41 C40 . . 120.4(3) ?
C42 C41 S6 . . 120.6(3) ?
C40 C41 S6 . . 119.0(3) ?
C41 C42 C37 . . 119.7(3) ?
C41 C42 H42 . . 120.2 ?
C37 C42 H42 . . 120.2 ?
C44 C43 C48 . . 121.3(4) ?
C44 C43 N6 . . 117.3(3) ?
C48 C43 N6 . . 121.4(3) ?
C45 C44 C43 . . 119.3(4) ?
C45 C44 H44 . . 120.4 ?
C43 C44 H44 . . 120.4 ?
C46 C45 C44 . . 120.5(4) ?
C46 C45 H45 . . 119.8 ?
C44 C45 H45 . . 119.8 ?
C45 C46 C47 . . 119.8(4) ?
C45 C46 H46 . . 120.1 ?
C47 C46 H46 . . 120.1 ?
C46 C47 C48 . . 120.7(4) ?
C46 C47 H47 . . 119.7 ?
C48 C47 H47 . . 119.7 ?
C43 C48 C47 . . 118.5(4) ?
C43 C48 H48 . . 120.8 ?
C47 C48 H48 . . 120.8 ?
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 O1W . 2.036(3) ?
Co1 O2W . 2.062(3) ?
Co1 O6W . 2.068(3) ?
Co1 O3W . 2.094(3) ?
Co1 O4W . 2.108(3) ?
Co1 O5W . 2.127(3) ?
Co2 O8W . 2.066(3) ?
Co2 O9W . 2.074(3) ?
Co2 O7W . 2.075(3) ?
Co2 O12W . 2.085(3) ?
Co2 O11W . 2.101(3) ?
Co2 O10W . 2.118(3) ?
Co3 O17W . 2.059(3) ?
Co3 O14W . 2.060(3) ?
Co3 O13W . 2.078(3) ?
Co3 O15W . 2.100(3) ?
Co3 O18W . 2.105(3) ?
Co3 O16W . 2.117(3) ?
S1 O2 . 1.449(3) ?
S1 O3 . 1.461(3) ?
S1 O1 . 1.467(3) ?
S1 C7 . 1.800(4) ?
S2 O5 . 1.450(3) ?
S2 O6 . 1.456(3) ?
S2 O4 . 1.465(3) ?
S2 C9 . 1.771(4) ?
S3 O9 . 1.447(3) ?
S3 O8 . 1.457(3) ?
S3 O10 . 1.469(3) ?
S3 C23 . 1.792(4) ?
S4 O13 . 1.454(3) ?
S4 O12 . 1.457(3) ?
S4 O11 . 1.463(3) ?
S4 C25 . 1.764(4) ?
S5 O16 . 1.453(3) ?
S5 O15 . 1.457(3) ?
S5 O17 . 1.470(3) ?
S5 C39 . 1.798(4) ?
S6 O20 . 1.456(3) ?
S6 O19 . 1.457(3) ?
S6 O18 . 1.462(3) ?
S6 C41 . 1.770(4) ?
O1W H1W . 0.862(18) ?
O1W H2W . 0.863(18) ?
O2W H3W . 0.863(18) ?
O2W H4W . 0.872(18) ?
O3W H5W . 0.853(18) ?
O3W H6W . 0.849(18) ?
O4W H7W . 0.858(18) ?
O4W H8W . 0.853(18) ?
O5W H9W . 0.882(18) ?
O5W H10W . 0.855(18) ?
O7 C2 . 1.263(4) ?
O6W H11W . 0.864(18) ?
O6W H12W . 0.868(18) ?
O7W H13W . 0.853(18) ?
O7W H14W . 0.859(18) ?
O8W H15W . 0.857(18) ?
O8W H16W . 0.858(18) ?
O9W H17W . 0.869(18) ?
O9W H18W . 0.847(18) ?
O10W H19W . 0.860(18) ?
O10W H20W . 0.866(18) ?
O11W H21W . 0.866(18) ?
O11W H22W . 0.855(18) ?
O12W H23W . 0.852(18) ?
O12W H24W . 0.856(18) ?
O14 C18 . 1.266(4) ?
O13W H25W . 0.872(18) ?
O13W H26W . 0.862(18) ?
O14W H27W . 0.856(18) ?
O14W H28W . 0.864(18) ?
O15W H29W . 0.870(18) ?
O15W H30W . 0.866(18) ?
O16W H31W . 0.870(18) ?
O16W H32W . 0.875(18) ?
O17W H33W . 0.859(18) ?
O17W H34W . 0.849(18) ?
O18W H35W . 0.877(18) ?
O18W H36W . 0.846(18) ?
O19W H37W . 0.867(18) ?
O19W H38W . 0.870(18) ?
O21 C34 . 1.271(4) ?
O20W H39W . 0.858(18) ?
O20W H40W . 0.880(18) ?
O21W H41W . 0.872(18) ?
O21W H42W . 0.865(18) ?
O22W H43W . 0.872(18) ?
O22W H44W . 0.873(18) ?
O23W H45W . 0.877(18) ?
O23W H46W . 0.856(18) ?
O24W H47W . 0.875(18) ?
O24W H48W . 0.877(18) ?
O25W H49W . 0.877(18) ?
O25W H50W . 0.880(18) ?
O26W H51W . 0.879(18) ?
O26W H52W . 0.871(18) ?
O27W H53W . 0.881(18) ?
O27W H54W . 0.865(18) ?
O28W H55W . 0.866(18) ?
O28W H56W . 0.858(18) ?
O29W H57W . 0.874(18) ?
O29W H58W . 0.867(18) ?
O30W H59W . 0.844(18) ?
O30W H60W . 0.880(18) ?
N1 N2 . 1.302(4) ?
N1 C1 . 1.349(5) ?
N2 C11 . 1.411(5) ?
N2 H1N . 0.88(4) ?
N3 N4 . 1.298(4) ?
N3 C17 . 1.339(5) ?
N4 C27 . 1.406(5) ?
N4 H2N . 0.77(4) ?
N5 N6 . 1.298(4) ?
N5 C33 . 1.336(5) ?
N6 C43 . 1.409(5) ?
N6 H3N . 0.82(4) ?
C1 C2 . 1.452(5) ?
C1 C6 . 1.460(5) ?
C2 C3 . 1.445(5) ?
C3 C4 . 1.349(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.444(5) ?
C4 H4 . 0.9500 ?
C5 C10 . 1.395(5) ?
C5 C6 . 1.427(5) ?
C6 C7 . 1.420(5) ?
C7 C8 . 1.388(5) ?
C8 C9 . 1.393(5) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.375(5) ?
C10 H10 . 0.9500 ?
C11 C16 . 1.392(5) ?
C11 C12 . 1.398(5) ?
C12 C13 . 1.387(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.384(6) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.389(6) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.395(6) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.460(5) ?
C17 C22 . 1.463(5) ?
C18 C19 . 1.440(5) ?
C19 C20 . 1.350(5) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.437(5) ?
C20 H20 . 0.9500 ?
C21 C26 . 1.407(5) ?
C21 C22 . 1.425(5) ?
C22 C23 . 1.429(5) ?
C23 C24 . 1.389(5) ?
C24 C25 . 1.402(5) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.374(5) ?
C26 H26 . 0.9500 ?
C27 C32 . 1.390(5) ?
C27 C28 . 1.394(5) ?
C28 C29 . 1.391(6) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.385(6) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.386(5) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.387(5) ?
C31 H31 . 0.9500 ?
C32 H32 . 0.9500 ?
C33 C34 . 1.459(5) ?
C33 C38 . 1.465(5) ?
C34 C35 . 1.435(5) ?
C35 C36 . 1.345(5) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.443(5) ?
C36 H36 . 0.9500 ?
C37 C42 . 1.402(5) ?
C37 C38 . 1.415(5) ?
C38 C39 . 1.434(5) ?
C39 C40 . 1.394(5) ?
C40 C41 . 1.392(5) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.371(5) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.387(5) ?
C43 C48 . 1.390(5) ?
C44 C45 . 1.387(6) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.381(6) ?
C45 H45 . 0.9500 ?
C46 C47 . 1.390(6) ?
C46 H46 . 0.9500 ?
C47 C48 . 1.393(5) ?
C47 H47 . 0.9500 ?
C48 H48 . 0.9500 ?
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
C1 N1 N2 C11 . . . . -175.7(3) ?
C17 N3 N4 C27 . . . . 175.7(3) ?
C33 N5 N6 C43 . . . . -175.4(3) ?
N2 N1 C1 C2 . . . . 6.9(5) ?
N2 N1 C1 C6 . . . . 179.2(3) ?
N1 C1 C2 O7 . . . . -11.4(6) ?
C6 C1 C2 O7 . . . . 176.6(3) ?
N1 C1 C2 C3 . . . . 165.0(3) ?
C6 C1 C2 C3 . . . . -7.0(5) ?
O7 C2 C3 C4 . . . . 177.4(4) ?
C1 C2 C3 C4 . . . . 0.9(5) ?
C2 C3 C4 C5 . . . . 2.6(6) ?
C3 C4 C5 C10 . . . . 179.7(4) ?
C3 C4 C5 C6 . . . . -0.1(6) ?
C10 C5 C6 C7 . . . . -6.8(5) ?
C4 C5 C6 C7 . . . . 173.0(3) ?
C10 C5 C6 C1 . . . . 174.4(3) ?
C4 C5 C6 C1 . . . . -5.8(5) ?
N1 C1 C6 C7 . . . . 18.2(5) ?
C2 C1 C6 C7 . . . . -169.3(3) ?
N1 C1 C6 C5 . . . . -163.2(3) ?
C2 C1 C6 C5 . . . . 9.3(5) ?
C5 C6 C7 C8 . . . . 8.1(5) ?
C1 C6 C7 C8 . . . . -173.2(3) ?
C5 C6 C7 S1 . . . . -167.8(3) ?
C1 C6 C7 S1 . . . . 10.8(5) ?
O2 S1 C7 C8 . . . . 99.6(3) ?
O3 S1 C7 C8 . . . . -137.5(3) ?
O1 S1 C7 C8 . . . . -19.3(3) ?
O2 S1 C7 C6 . . . . -84.1(3) ?
O3 S1 C7 C6 . . . . 38.7(4) ?
O1 S1 C7 C6 . . . . 156.9(3) ?
C6 C7 C8 C9 . . . . -3.9(5) ?
S1 C7 C8 C9 . . . . 172.5(3) ?
C7 C8 C9 C10 . . . . -2.1(5) ?
C7 C8 C9 S2 . . . . 178.5(3) ?
O5 S2 C9 C10 . . . . 98.1(3) ?
O6 S2 C9 C10 . . . . -22.7(4) ?
O4 S2 C9 C10 . . . . -142.0(3) ?
O5 S2 C9 C8 . . . . -82.5(3) ?
O6 S2 C9 C8 . . . . 156.7(3) ?
O4 S2 C9 C8 . . . . 37.4(3) ?
C8 C9 C10 C5 . . . . 3.5(6) ?
S2 C9 C10 C5 . . . . -177.1(3) ?
C6 C5 C10 C9 . . . . 1.1(6) ?
C4 C5 C10 C9 . . . . -178.7(3) ?
N1 N2 C11 C16 . . . . -3.1(5) ?
N1 N2 C11 C12 . . . . 177.8(3) ?
C16 C11 C12 C13 . . . . -0.6(6) ?
N2 C11 C12 C13 . . . . 178.5(3) ?
C11 C12 C13 C14 . . . . -0.5(6) ?
C12 C13 C14 C15 . . . . 0.9(6) ?
C13 C14 C15 C16 . . . . -0.1(6) ?
C12 C11 C16 C15 . . . . 1.3(6) ?
N2 C11 C16 C15 . . . . -177.7(3) ?
C14 C15 C16 C11 . . . . -1.0(6) ?
N4 N3 C17 C18 . . . . -6.2(5) ?
N4 N3 C17 C22 . . . . -178.3(3) ?
N3 C17 C18 O14 . . . . 10.6(5) ?
C22 C17 C18 O14 . . . . -177.5(3) ?
N3 C17 C18 C19 . . . . -166.6(3) ?
C22 C17 C18 C19 . . . . 5.3(5) ?
O14 C18 C19 C20 . . . . -176.2(3) ?
C17 C18 C19 C20 . . . . 1.0(5) ?
C18 C19 C20 C21 . . . . -3.2(6) ?
C19 C20 C21 C26 . . . . 179.7(4) ?
C19 C20 C21 C22 . . . . -0.9(6) ?
C26 C21 C22 C23 . . . . 6.4(5) ?
C20 C21 C22 C23 . . . . -173.0(3) ?
C26 C21 C22 C17 . . . . -173.6(3) ?
C20 C21 C22 C17 . . . . 7.0(5) ?
N3 C17 C22 C21 . . . . 163.2(3) ?
C18 C17 C22 C21 . . . . -9.1(5) ?
N3 C17 C22 C23 . . . . -16.8(5) ?
C18 C17 C22 C23 . . . . 170.9(3) ?
C21 C22 C23 C24 . . . . -8.8(5) ?
C17 C22 C23 C24 . . . . 171.2(3) ?
C21 C22 C23 S3 . . . . 161.4(3) ?
C17 C22 C23 S3 . . . . -18.6(5) ?
O9 S3 C23 C24 . . . . 134.8(3) ?
O8 S3 C23 C24 . . . . -101.9(3) ?
O10 S3 C23 C24 . . . . 16.1(3) ?
O9 S3 C23 C22 . . . . -36.0(3) ?
O8 S3 C23 C22 . . . . 87.3(3) ?
O10 S3 C23 C22 . . . . -154.7(3) ?
C22 C23 C24 C25 . . . . 4.4(5) ?
S3 C23 C24 C25 . . . . -166.8(3) ?
C23 C24 C25 C26 . . . . 2.9(5) ?
C23 C24 C25 S4 . . . . -177.6(3) ?
O13 S4 C25 C26 . . . . -92.0(3) ?
O12 S4 C25 C26 . . . . 28.5(3) ?
O11 S4 C25 C26 . . . . 147.1(3) ?
O13 S4 C25 C24 . . . . 88.4(3) ?
O12 S4 C25 C24 . . . . -151.0(3) ?
O11 S4 C25 C24 . . . . -32.4(3) ?
C24 C25 C26 C21 . . . . -5.3(5) ?
S4 C25 C26 C21 . . . . 175.2(3) ?
C22 C21 C26 C25 . . . . 0.5(5) ?
C20 C21 C26 C25 . . . . 179.9(3) ?
N3 N4 C27 C32 . . . . 1.4(5) ?
N3 N4 C27 C28 . . . . -179.3(3) ?
C32 C27 C28 C29 . . . . 1.2(6) ?
N4 C27 C28 C29 . . . . -178.1(3) ?
C27 C28 C29 C30 . . . . 0.4(6) ?
C28 C29 C30 C31 . . . . -1.4(6) ?
C29 C30 C31 C32 . . . . 0.8(6) ?
C30 C31 C32 C27 . . . . 0.8(6) ?
C28 C27 C32 C31 . . . . -1.8(6) ?
N4 C27 C32 C31 . . . . 177.4(3) ?
N6 N5 C33 C34 . . . . 7.6(5) ?
N6 N5 C33 C38 . . . . 179.2(3) ?
N5 C33 C34 O21 . . . . -12.4(5) ?
C38 C33 C34 O21 . . . . 176.2(3) ?
N5 C33 C34 C35 . . . . 164.7(3) ?
C38 C33 C34 C35 . . . . -6.7(5) ?
O21 C34 C35 C36 . . . . 178.5(4) ?
C33 C34 C35 C36 . . . . 1.4(5) ?
C34 C35 C36 C37 . . . . 1.4(6) ?
C35 C36 C37 C42 . . . . -179.0(4) ?
C35 C36 C37 C38 . . . . 1.1(6) ?
C42 C37 C38 C39 . . . . -5.2(5) ?
C36 C37 C38 C39 . . . . 174.7(3) ?
C42 C37 C38 C33 . . . . 173.9(3) ?
C36 C37 C38 C33 . . . . -6.3(5) ?
N5 C33 C38 C37 . . . . -162.8(3) ?
C34 C33 C38 C37 . . . . 9.0(5) ?
N5 C33 C38 C39 . . . . 16.1(5) ?
C34 C33 C38 C39 . . . . -172.0(3) ?
C37 C38 C39 C40 . . . . 6.7(5) ?
C33 C38 C39 C40 . . . . -172.3(3) ?
C37 C38 C39 S5 . . . . -170.1(3) ?
C33 C38 C39 S5 . . . . 11.0(5) ?
O16 S5 C39 C40 . . . . 100.8(3) ?
O15 S5 C39 C40 . . . . -136.0(3) ?
O17 S5 C39 C40 . . . . -17.7(3) ?
O16 S5 C39 C38 . . . . -82.2(3) ?
O15 S5 C39 C38 . . . . 40.9(4) ?
O17 S5 C39 C38 . . . . 159.2(3) ?
C38 C39 C40 C41 . . . . -2.7(5) ?
S5 C39 C40 C41 . . . . 174.4(3) ?
C39 C40 C41 C42 . . . . -3.2(6) ?
C39 C40 C41 S6 . . . . 176.6(3) ?
O20 S6 C41 C42 . . . . -10.1(4) ?
O19 S6 C41 C42 . . . . 110.3(3) ?
O18 S6 C41 C42 . . . . -130.7(3) ?
O20 S6 C41 C40 . . . . 170.1(3) ?
O19 S6 C41 C40 . . . . -69.5(3) ?
O18 S6 C41 C40 . . . . 49.5(3) ?
C40 C41 C42 C37 . . . . 4.8(5) ?
S6 C41 C42 C37 . . . . -175.0(3) ?
C38 C37 C42 C41 . . . . -0.5(6) ?
C36 C37 C42 C41 . . . . 179.7(3) ?
N5 N6 C43 C44 . . . . 179.6(3) ?
N5 N6 C43 C48 . . . . -2.2(5) ?
C48 C43 C44 C45 . . . . -0.5(6) ?
N6 C43 C44 C45 . . . . 177.7(3) ?
C43 C44 C45 C46 . . . . 0.1(6) ?
C44 C45 C46 C47 . . . . 0.2(6) ?
C45 C46 C47 C48 . . . . -0.2(6) ?
C44 C43 C48 C47 . . . . 0.5(6) ?
N6 C43 C48 C47 . . . . -177.6(3) ?
C46 C47 C48 C43 . . . . -0.1(6) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309932
