#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/56/2225627.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_2225627
loop_
_publ_author_name
'Lyubartseva, Ganna'
'Parkin, Sean'
_publ_section_title
;
 Tetraethylammonium (2,2'-bipyridine)tetracyanidocobaltate(III)
 sesquihydrate acetonitrile solvate
;
_journal_coeditor_code           KP2254
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m475
_journal_page_last               m476
_journal_paper_doi               10.1107/S1600536810011311
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'(C8 H20 N) [Co (C N)4 (C10 H8 N2)], C2 H3 N, 1.5H2 O'
_chemical_formula_moiety
'C8 H20 N +, C14 H8 Co N6 -, C2 H3 N, 1.5(H2 O)'
_chemical_formula_sum            'C24 H34 Co N8 O1.5'
_chemical_formula_weight         517.52
_chemical_name_systematic
;
Tetraethylammonium (2,2'-bipyridine)tetracyanidocobaltate(III)
sesquihydrate acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.3080(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.15910(10)
_cell_length_b                   23.4015(3)
_cell_length_c                   11.3422(2)
_cell_measurement_reflns_used    6273
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2674.57(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and local procedures
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'ω scans at fixed χ = 55°'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28623
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4704
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0414
_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)+(0.0481P)²+2.6305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                3689
_reflns_number_total             4704
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kp2254.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H34 Co N8 O1.50'
_cod_database_code               2225627
_cod_database_fobs_code          2225627
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.66787(3) 0.093308(13) 0.27408(3) 0.02317(12) Uani d . 1 . .
N N1 0.7419(2) 0.05486(8) 0.42108(19) 0.0238(5) Uani d . 1 . .
N N2 0.5597(2) 0.02349(8) 0.25393(18) 0.0240(5) Uani d . 1 . .
C C1 0.8401(3) 0.07455(11) 0.5019(2) 0.0292(6) Uani d . 1 . .
H H1 0.8782 0.1108 0.4895 0.035 Uiso calc R 1 . .
C C2 0.8872(3) 0.04358(12) 0.6025(3) 0.0383(7) Uani d . 1 . .
H H2 0.9566 0.0584 0.6582 0.046 Uiso calc R 1 . .
C C3 0.8320(3) -0.00906(13) 0.6209(3) 0.0431(8) Uani d . 1 . .
H H3 0.8626 -0.0308 0.6896 0.052 Uiso calc R 1 . .
C C4 0.7314(3) -0.02991(12) 0.5380(2) 0.0350(7) Uani d . 1 . .
H H4 0.6926 -0.0661 0.5491 0.042 Uiso calc R 1 . .
C C5 0.6881(3) 0.00296(10) 0.4384(2) 0.0254(6) Uani d . 1 . .
C C6 0.5839(3) -0.01476(10) 0.3436(2) 0.0239(6) Uani d . 1 . .
C C7 0.5152(3) -0.06600(11) 0.3423(2) 0.0287(6) Uani d . 1 . .
H H7 0.5339 -0.0925 0.4057 0.034 Uiso calc R 1 . .
C C8 0.4195(3) -0.07813(11) 0.2483(2) 0.0320(6) Uani d . 1 . .
H H8 0.3712 -0.1129 0.2463 0.038 Uiso calc R 1 . .
C C9 0.3946(3) -0.03900(11) 0.1567(2) 0.0321(6) Uani d . 1 . .
H H9 0.3293 -0.0465 0.0909 0.039 Uiso calc R 1 . .
C C10 0.4668(3) 0.01138(11) 0.1630(2) 0.0293(6) Uani d . 1 . .
H H10 0.4497 0.0383 0.1002 0.035 Uiso calc R 1 . .
N N3 0.8813(3) 0.03848(11) 0.1447(3) 0.0600(9) Uani d . 1 . .
C C11 0.8014(3) 0.05929(11) 0.1935(3) 0.0350(7) Uani d . 1 . .
N N4 0.8354(2) 0.19977(9) 0.3179(2) 0.0337(5) Uani d . 1 . .
C C12 0.7721(3) 0.15893(11) 0.3010(2) 0.0263(6) Uani d . 1 . .
N N5 0.5526(3) 0.14664(10) 0.0403(2) 0.0375(6) Uani d . 1 . .
C C13 0.5958(3) 0.12650(11) 0.1303(2) 0.0293(6) Uani d . 1 . .
N N6 0.4571(2) 0.15090(9) 0.4029(2) 0.0281(5) Uani d . 1 . .
C C14 0.5359(2) 0.12964(10) 0.3530(2) 0.0224(5) Uani d . 1 . .
N N1C 0.1397(2) 0.17482(9) 0.03158(18) 0.0240(5) Uani d DU 1 . .
C C1C 0.2239(5) 0.16359(19) -0.0684(4) 0.0317(11) Uani d PDU 0.611(3) A 1
H H1C1 0.1910 0.1883 -0.1368 0.038 Uiso calc PR 0.611(3) A 1
H H1C2 0.3164 0.1752 -0.0408 0.038 Uiso calc PR 0.611(3) A 1
C C2C 0.225(3) 0.1027(8) -0.1111(16) 0.0409(18) Uani d PDU 0.611(3) A 1
H H2C1 0.2810 0.0997 -0.1750 0.061 Uiso calc PR 0.611(3) A 1
H H2C2 0.1343 0.0909 -0.1410 0.061 Uiso calc PR 0.611(3) A 1
H H2C3 0.2602 0.0778 -0.0450 0.061 Uiso calc PR 0.611(3) A 1
C C3C 0.0006(4) 0.1547(2) 0.0034(4) 0.0306(11) Uani d PDU 0.611(3) A 1
H H3C1 -0.0495 0.1659 0.0691 0.037 Uiso calc PR 0.611(3) A 1
H H3C2 0.0007 0.1124 -0.0005 0.037 Uiso calc PR 0.611(3) A 1
C C4C -0.0712(10) 0.1778(4) -0.1124(10) 0.040(2) Uani d PDU 0.611(3) A 1
H H4C1 -0.1620 0.1627 -0.1244 0.060 Uiso calc PR 0.611(3) A 1
H H4C2 -0.0241 0.1658 -0.1785 0.060 Uiso calc PR 0.611(3) A 1
H H4C3 -0.0739 0.2196 -0.1090 0.060 Uiso calc PR 0.611(3) A 1
C C5C 0.2059(4) 0.14187(17) 0.1426(4) 0.0271(10) Uani d PDU 0.611(3) A 1
H H5C1 0.2023 0.1005 0.1246 0.033 Uiso calc PR 0.611(3) A 1
H H5C2 0.3007 0.1530 0.1573 0.033 Uiso calc PR 0.611(3) A 1
C C6C 0.1447(19) 0.1518(9) 0.2535(7) 0.029(2) Uani d PDU 0.611(3) A 1
H H6C1 0.1928 0.1297 0.3187 0.044 Uiso calc PR 0.611(3) A 1
H H6C2 0.0517 0.1396 0.2412 0.044 Uiso calc PR 0.611(3) A 1
H H6C3 0.1495 0.1925 0.2735 0.044 Uiso calc PR 0.611(3) A 1
C C7C 0.1441(5) 0.23881(17) 0.0576(4) 0.0310(11) Uani d PDU 0.611(3) A 1
H H7C1 0.1056 0.2565 -0.0183 0.037 Uiso calc PR 0.611(3) A 1
H H7C2 0.0770 0.2443 0.1127 0.037 Uiso calc PR 0.611(3) A 1
C C8C 0.2393(7) 0.2726(3) 0.0975(11) 0.049(2) Uani d PDU 0.611(3) A 1
H H8C1 0.2046 0.3114 0.1036 0.074 Uiso calc PR 0.611(3) A 1
H H8C2 0.3069 0.2725 0.0431 0.074 Uiso calc PR 0.611(3) A 1
H H8C3 0.2789 0.2596 0.1762 0.074 Uiso calc PR 0.611(3) A 1
C C1C' 0.1829(7) 0.1151(3) 0.0039(6) 0.0313(17) Uani d PDU 0.389(3) A 2
H H1C3 0.2515 0.1028 0.0687 0.038 Uiso calc PR 0.389(3) A 2
H H1C4 0.1058 0.0893 0.0049 0.038 Uiso calc PR 0.389(3) A 2
C C2C' 0.237(4) 0.1069(13) -0.112(3) 0.0409(18) Uani d PDU 0.389(3) A 2
H H2C4 0.2643 0.0670 -0.1196 0.061 Uiso calc PR 0.389(3) A 2
H H2C5 0.3141 0.1319 -0.1150 0.061 Uiso calc PR 0.389(3) A 2
H H2C6 0.1685 0.1164 -0.1781 0.061 Uiso calc PR 0.389(3) A 2
C C3C' 0.0367(7) 0.1966(3) -0.0737(6) 0.0302(16) Uani d PDU 0.389(3) A 2
H H3C3 0.0068 0.2353 -0.0539 0.036 Uiso calc PR 0.389(3) A 2
H H3C4 0.0820 0.2000 -0.1457 0.036 Uiso calc PR 0.389(3) A 2
C C4C' -0.0849(16) 0.1587(7) -0.1027(18) 0.040(2) Uani d PDU 0.389(3) A 2
H H4C4 -0.1428 0.1749 -0.1701 0.060 Uiso calc PR 0.389(3) A 2
H H4C5 -0.1333 0.1566 -0.0334 0.060 Uiso calc PR 0.389(3) A 2
H H4C6 -0.0569 0.1203 -0.1232 0.060 Uiso calc PR 0.389(3) A 2
C C5C' 0.0653(6) 0.1730(3) 0.1398(5) 0.0225(14) Uani d PDU 0.389(3) A 2
H H5C3 0.0202 0.2101 0.1467 0.027 Uiso calc PR 0.389(3) A 2
H H5C4 -0.0039 0.1431 0.1273 0.027 Uiso calc PR 0.389(3) A 2
C C6C' 0.152(3) 0.1611(15) 0.2544(12) 0.029(2) Uani d PDU 0.389(3) A 2
H H6C4 0.0982 0.1601 0.3199 0.044 Uiso calc PR 0.389(3) A 2
H H6C5 0.2194 0.1913 0.2691 0.044 Uiso calc PR 0.389(3) A 2
H H6C6 0.1967 0.1241 0.2491 0.044 Uiso calc PR 0.389(3) A 2
C C7C' 0.2528(6) 0.2158(3) 0.0447(6) 0.0274(16) Uani d PDU 0.389(3) A 2
H H7C3 0.3307 0.1902 0.0616 0.033 Uiso calc PR 0.389(3) A 2
H H7C4 0.2551 0.2291 -0.0378 0.033 Uiso calc PR 0.389(3) A 2
C C8C' 0.2884(13) 0.2594(5) 0.1049(17) 0.049(2) Uani d PDU 0.389(3) A 2
H H8C4 0.3714 0.2741 0.0811 0.074 Uiso calc PR 0.389(3) A 2
H H8C5 0.3021 0.2494 0.1895 0.074 Uiso calc PR 0.389(3) A 2
H H8C6 0.2194 0.2888 0.0911 0.074 Uiso calc PR 0.389(3) A 2
N N1S 0.0766(3) 0.15711(15) 0.6193(3) 0.0686(10) Uani d . 1 . .
C C1S 0.1527(3) 0.18783(14) 0.5901(3) 0.0407(7) Uani d . 1 . .
C C2S 0.2493(3) 0.22731(12) 0.5543(3) 0.0404(7) Uani d . 1 . .
H H2S1 0.2060 0.2531 0.4933 0.061 Uiso calc R 1 . .
H H2S2 0.3197 0.2060 0.5220 0.061 Uiso calc R 1 . .
H H2S3 0.2879 0.2496 0.6233 0.061 Uiso calc R 1 . .
O O1W 1.0262(2) 0.29166(9) 0.31420(19) 0.0423(5) Uani d D 1 . .
H H1W1 1.034(3) 0.3105(13) 0.376(2) 0.063 Uiso d D 1 . .
H H2W1 0.969(3) 0.2672(12) 0.318(3) 0.063 Uiso d D 1 . .
O O2W 1.1073(4) -0.0035(2) 0.0843(4) 0.0494(12) Uani d PD 0.50 . .
H H1W2 1.032(4) 0.008(3) 0.098(6) 0.074 Uiso d PD 0.50 . .
H H2W2 1.098(7) -0.010(3) 0.011(2) 0.074 Uiso d PD 0.50 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Co Co 0.3494 0.9721 '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
C12 Co1 C13 . . 87.23(11) ?
C12 Co1 C11 . . 89.91(11) ?
C13 Co1 C11 . . 88.80(12) ?
C12 Co1 C14 . . 88.53(10) ?
C13 Co1 C14 . . 90.20(11) ?
C11 Co1 C14 . . 178.18(10) ?
C12 Co1 N1 . . 95.18(10) ?
C13 Co1 N1 . . 177.20(10) ?
C11 Co1 N1 . . 89.79(11) ?
C14 Co1 N1 . . 91.28(9) ?
C12 Co1 N2 . . 177.28(10) ?
C13 Co1 N2 . . 95.33(10) ?
C11 Co1 N2 . . 91.07(10) ?
C14 Co1 N2 . . 90.54(9) ?
N1 Co1 N2 . . 82.28(8) ?
C1 N1 C5 . . 119.0(2) ?
C1 N1 Co1 . . 126.39(17) ?
C5 N1 Co1 . . 114.58(17) ?
C10 N2 C6 . . 118.8(2) ?
C10 N2 Co1 . . 126.51(17) ?
C6 N2 Co1 . . 114.64(17) ?
N1 C1 C2 . . 122.0(2) ?
N1 C1 H1 . . 119.0 ?
C2 C1 H1 . . 119.0 ?
C3 C2 C1 . . 119.1(3) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 119.4(3) ?
C2 C3 H3 . . 120.3 ?
C4 C3 H3 . . 120.3 ?
C3 C4 C5 . . 119.1(3) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
N1 C5 C4 . . 121.4(2) ?
N1 C5 C6 . . 114.4(2) ?
C4 C5 C6 . . 124.2(2) ?
N2 C6 C7 . . 121.4(2) ?
N2 C6 C5 . . 114.1(2) ?
C7 C6 C5 . . 124.5(2) ?
C8 C7 C6 . . 119.4(2) ?
C8 C7 H7 . . 120.3 ?
C6 C7 H7 . . 120.3 ?
C7 C8 C9 . . 119.2(2) ?
C7 C8 H8 . . 120.4 ?
C9 C8 H8 . . 120.4 ?
C8 C9 C10 . . 118.7(3) ?
C8 C9 H9 . . 120.7 ?
C10 C9 H9 . . 120.7 ?
N2 C10 C9 . . 122.5(2) ?
N2 C10 H10 . . 118.8 ?
C9 C10 H10 . . 118.8 ?
N3 C11 Co1 . . 179.5(3) ?
N4 C12 Co1 . . 179.4(2) ?
N5 C13 Co1 . . 179.0(3) ?
N6 C14 Co1 . . 178.5(2) ?
C3C N1C C7C' . . 157.9(4) ?
C3C N1C C1C' . . 87.4(3) ?
C7C' N1C C1C' . . 112.1(4) ?
C3C N1C C5C' . . 66.9(3) ?
C7C' N1C C5C' . . 113.2(4) ?
C1C' N1C C5C' . . 109.2(4) ?
C3C N1C C7C . . 110.9(3) ?
C7C' N1C C7C . . 49.2(3) ?
C1C' N1C C7C . . 161.2(4) ?
C5C' N1C C7C . . 82.9(3) ?
C3C N1C C1C . . 113.1(3) ?
C7C' N1C C1C . . 71.8(3) ?
C1C' N1C C1C . . 58.8(3) ?
C5C' N1C C1C . . 167.6(3) ?
C7C N1C C1C . . 107.9(3) ?
C3C N1C C5C . . 108.6(3) ?
C7C' N1C C5C . . 89.4(3) ?
C1C' N1C C5C . . 66.5(3) ?
C5C' N1C C5C . . 62.7(3) ?
C7C N1C C5C . . 109.4(3) ?
C1C N1C C5C . . 106.9(3) ?
C3C N1C C3C' . . 54.2(3) ?
C7C' N1C C3C' . . 107.4(4) ?
C1C' N1C C3C' . . 109.0(4) ?
C5C' N1C C3C' . . 105.7(4) ?
C7C N1C C3C' . . 80.1(3) ?
C1C N1C C3C' . . 82.7(3) ?
C5C N1C C3C' . . 162.8(3) ?
C2C C1C N1C . . 115.4(8) ?
C2C C1C H1C1 . . 108.4 ?
N1C C1C H1C1 . . 108.4 ?
C2C C1C H1C2 . . 108.4 ?
N1C C1C H1C2 . . 108.4 ?
H1C1 C1C H1C2 . . 107.5 ?
C1C C2C H2C1 . . 109.5 ?
C1C C2C H2C2 . . 109.5 ?
H2C1 C2C H2C2 . . 109.5 ?
C1C C2C H2C3 . . 109.5 ?
H2C1 C2C H2C3 . . 109.5 ?
H2C2 C2C H2C3 . . 109.5 ?
N1C C3C C4C . . 114.4(5) ?
N1C C3C H3C1 . . 108.7 ?
C4C C3C H3C1 . . 108.7 ?
N1C C3C H3C2 . . 108.7 ?
C4C C3C H3C2 . . 108.7 ?
H3C1 C3C H3C2 . . 107.6 ?
C3C C4C H4C1 . . 109.5 ?
C3C C4C H4C2 . . 109.5 ?
H4C1 C4C H4C2 . . 109.5 ?
C3C C4C H4C3 . . 109.5 ?
H4C1 C4C H4C3 . . 109.5 ?
H4C2 C4C H4C3 . . 109.5 ?
C6C C5C N1C . . 115.0(7) ?
C6C C5C H5C1 . . 108.5 ?
N1C C5C H5C1 . . 108.5 ?
C6C C5C H5C2 . . 108.5 ?
N1C C5C H5C2 . . 108.5 ?
H5C1 C5C H5C2 . . 107.5 ?
C5C C6C H6C1 . . 109.5 ?
C5C C6C H6C2 . . 109.5 ?
H6C1 C6C H6C2 . . 109.5 ?
C5C C6C H6C3 . . 109.5 ?
H6C1 C6C H6C3 . . 109.5 ?
H6C2 C6C H6C3 . . 109.5 ?
C8C C7C N1C . . 132.3(5) ?
C8C C7C H7C1 . . 104.2 ?
N1C C7C H7C1 . . 104.2 ?
C8C C7C H7C2 . . 104.2 ?
N1C C7C H7C2 . . 104.2 ?
H7C1 C7C H7C2 . . 105.5 ?
C7C C8C H8C1 . . 109.5 ?
C7C C8C H8C2 . . 109.5 ?
H8C1 C8C H8C2 . . 109.5 ?
C7C C8C H8C3 . . 109.5 ?
H8C1 C8C H8C3 . . 109.5 ?
H8C2 C8C H8C3 . . 109.5 ?
C2C' C1C' N1C . . 116.7(14) ?
C2C' C1C' H1C3 . . 108.1 ?
N1C C1C' H1C3 . . 108.1 ?
C2C' C1C' H1C4 . . 108.1 ?
N1C C1C' H1C4 . . 108.1 ?
H1C3 C1C' H1C4 . . 107.3 ?
C1C' C2C' H2C4 . . 109.5 ?
C1C' C2C' H2C5 . . 109.5 ?
H2C4 C2C' H2C5 . . 109.5 ?
C1C' C2C' H2C6 . . 109.5 ?
H2C4 C2C' H2C6 . . 109.5 ?
H2C5 C2C' H2C6 . . 109.5 ?
C4C' C3C' N1C . . 114.8(8) ?
C4C' C3C' H3C3 . . 108.6 ?
N1C C3C' H3C3 . . 108.6 ?
C4C' C3C' H3C4 . . 108.6 ?
N1C C3C' H3C4 . . 108.6 ?
H3C3 C3C' H3C4 . . 107.5 ?
C3C' C4C' H4C4 . . 109.5 ?
C3C' C4C' H4C5 . . 109.5 ?
H4C4 C4C' H4C5 . . 109.5 ?
C3C' C4C' H4C6 . . 109.5 ?
H4C4 C4C' H4C6 . . 109.5 ?
H4C5 C4C' H4C6 . . 109.5 ?
C6C' C5C' N1C . . 113.9(12) ?
C6C' C5C' H5C3 . . 108.8 ?
N1C C5C' H5C3 . . 108.8 ?
C6C' C5C' H5C4 . . 108.8 ?
N1C C5C' H5C4 . . 108.8 ?
H5C3 C5C' H5C4 . . 107.7 ?
C5C' C6C' H6C4 . . 109.5 ?
C5C' C6C' H6C5 . . 109.5 ?
H6C4 C6C' H6C5 . . 109.5 ?
C5C' C6C' H6C6 . . 109.5 ?
H6C4 C6C' H6C6 . . 109.5 ?
H6C5 C6C' H6C6 . . 109.5 ?
C8C' C7C' N1C . . 138.0(9) ?
C8C' C7C' H7C3 . . 102.6 ?
N1C C7C' H7C3 . . 102.6 ?
C8C' C7C' H7C4 . . 102.6 ?
N1C C7C' H7C4 . . 102.6 ?
H7C3 C7C' H7C4 . . 105.0 ?
C7C' C8C' H8C4 . . 109.5 ?
C7C' C8C' H8C5 . . 109.5 ?
H8C4 C8C' H8C5 . . 109.5 ?
C7C' C8C' H8C6 . . 109.5 ?
H8C4 C8C' H8C6 . . 109.5 ?
H8C5 C8C' H8C6 . . 109.5 ?
N1S C1S C2S . . 179.2(4) ?
C1S C2S H2S1 . . 109.5 ?
C1S C2S H2S2 . . 109.5 ?
H2S1 C2S H2S2 . . 109.5 ?
C1S C2S H2S3 . . 109.5 ?
H2S1 C2S H2S3 . . 109.5 ?
H2S2 C2S H2S3 . . 109.5 ?
H1W1 O1W H2W1 . . 108(3) ?
H1W2 O2W H2W2 . . 105(4) ?
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 C12 . 1.868(3) ?
Co1 C13 . 1.869(3) ?
Co1 C11 . 1.904(3) ?
Co1 C14 . 1.904(3) ?
Co1 N1 . 1.959(2) ?
Co1 N2 . 1.966(2) ?
N1 C1 . 1.347(3) ?
N1 C5 . 1.356(3) ?
N2 C10 . 1.337(3) ?
N2 C6 . 1.354(3) ?
C1 C2 . 1.385(4) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.380(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.386(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.392(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.469(4) ?
C6 C7 . 1.387(3) ?
C7 C8 . 1.379(4) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.383(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.386(4) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
N3 C11 . 1.147(4) ?
N4 C12 . 1.155(3) ?
N5 C13 . 1.159(3) ?
N6 C14 . 1.151(3) ?
N1C C3C . 1.485(4) ?
N1C C7C' . 1.489(6) ?
N1C C1C' . 1.509(6) ?
N1C C5C' . 1.521(6) ?
N1C C7C . 1.526(4) ?
N1C C1C . 1.528(4) ?
N1C C5C . 1.555(4) ?
N1C C3C' . 1.570(7) ?
C1C C2C . 1.506(16) ?
C1C H1C1 . 0.9900 ?
C1C H1C2 . 0.9900 ?
C2C H2C1 . 0.9800 ?
C2C H2C2 . 0.9800 ?
C2C H2C3 . 0.9800 ?
C3C C4C . 1.518(9) ?
C3C H3C1 . 0.9900 ?
C3C H3C2 . 0.9900 ?
C4C H4C1 . 0.9800 ?
C4C H4C2 . 0.9800 ?
C4C H4C3 . 0.9800 ?
C5C C6C . 1.490(14) ?
C5C H5C1 . 0.9900 ?
C5C H5C2 . 0.9900 ?
C6C H6C1 . 0.9800 ?
C6C H6C2 . 0.9800 ?
C6C H6C3 . 0.9800 ?
C7C C8C . 1.286(8) ?
C7C H7C1 . 0.9900 ?
C7C H7C2 . 0.9900 ?
C8C H8C1 . 0.9800 ?
C8C H8C2 . 0.9800 ?
C8C H8C3 . 0.9800 ?
C1C' C2C' . 1.505(19) ?
C1C' H1C3 . 0.9900 ?
C1C' H1C4 . 0.9900 ?
C2C' H2C4 . 0.9800 ?
C2C' H2C5 . 0.9800 ?
C2C' H2C6 . 0.9800 ?
C3C' C4C' . 1.522(12) ?
C3C' H3C3 . 0.9900 ?
C3C' H3C4 . 0.9900 ?
C4C' H4C4 . 0.9800 ?
C4C' H4C5 . 0.9800 ?
C4C' H4C6 . 0.9800 ?
C5C' C6C' . 1.504(18) ?
C5C' H5C3 . 0.9900 ?
C5C' H5C4 . 0.9900 ?
C6C' H6C4 . 0.9800 ?
C6C' H6C5 . 0.9800 ?
C6C' H6C6 . 0.9800 ?
C7C' C8C' . 1.256(11) ?
C7C' H7C3 . 0.9900 ?
C7C' H7C4 . 0.9900 ?
C8C' H8C4 . 0.9800 ?
C8C' H8C5 . 0.9800 ?
C8C' H8C6 . 0.9800 ?
N1S C1S . 1.136(4) ?
C1S C2S . 1.443(4) ?
C2S H2S1 . 0.9800 ?
C2S H2S2 . 0.9800 ?
C2S H2S3 . 0.9800 ?
O1W H1W1 . 0.827(18) ?
O1W H2W1 . 0.821(18) ?
O2W H1W2 . 0.84(2) ?
O2W H2W2 . 0.84(2) ?
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
O1W H1W1 N5 4_666 0.827(18) 2.099(18) 2.925(3) 176(3)
O1W H2W1 N4 . 0.821(18) 2.081(18) 2.899(3) 174(3)
O2W H1W2 N3 . 0.84(2) 1.83(2) 2.665(5) 172(7)
O2W H2W2 N3 3_755 0.84(2) 1.92(2) 2.740(5) 165(7)
