#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/55/2235500.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_2235500
loop_
_publ_author_name
'Gu, Zhi-Guo'
'Wang, Bao-Xiang'
'Pang, Chun-Yan'
'Bao, Fei-Fei'
_publ_section_title
;
 Hexakis(μ₂-4-amino-3,5-dimethyl-4H-1,2,4-triazole)hexaaquatricobalt(II)
 naphthalene-1,5-disulfonate tetrachloride
;
_journal_coeditor_code           HY2535
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m862
_journal_paper_doi               10.1107/S1600536812020417
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Co3 (C4 H8 N4)6 (H2 O)6] (C10 H6 O6 S2) Cl4'
_chemical_formula_moiety
'C24 H60 Co3 N24 O6 6+, C10 H6 O6 S2 2-, 4(Cl -)'
_chemical_formula_sum            'C34 H66 Cl4 Co3 N24 O12 S2'
_chemical_formula_weight         1385.82
_chemical_name_systematic
;
Hexakis(μ₂-4-amino-3,5-dimethyl-4H-
1,2,4-triazole)hexaaquatricobalt(II)
naphthalene-1,5-disulfonate tetrachloride
;
_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                106.924(2)
_cell_angle_beta                 99.622(3)
_cell_angle_gamma                103.452(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1641(4)
_cell_length_b                   12.2744(5)
_cell_length_c                   13.2265(5)
_cell_measurement_reflns_used    3738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.15
_cell_volume                     1631.79(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23481
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             715
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.752
_refine_ls_extinction_coef       0.0020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0475
_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)+(0.0427P)²+2.0543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                5057
_reflns_number_total             6410
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2535.cif
_cod_data_source_block           I
_cod_database_code               2235500
_cod_database_fobs_code          2235500
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_symmetry_multiplicity
Co Co1 0.63106(4) 0.64428(4) 0.31065(4) 0.02470(13) Uani d . 1 1
Co Co2 0.5000 0.5000 0.5000 0.02126(15) Uani d S 1 2
O O1W 0.5966(2) 0.56654(19) 0.14192(17) 0.0265(5) Uani d . 1 1
H H1X 0.5055 0.5253 0.1106 0.040 Uiso d R 1 1
H H1Y 0.6234 0.6285 0.1105 0.040 Uiso d R 1 1
O O2W 0.6118(2) 0.79286(19) 0.27619(18) 0.0261(5) Uani d . 1 1
H H2X 0.6232 0.8578 0.3444 0.039 Uiso d R 1 1
H H2Y 0.5942 0.7753 0.1971 0.039 Uiso d R 1 1
O O3W 0.8229(2) 0.70517(19) 0.31226(18) 0.0268(5) Uani d . 1 1
H H3X 0.8292 0.7098 0.2406 0.040 Uiso d R 1 1
H H3Y 0.8764 0.7196 0.3845 0.040 Uiso d R 1 1
N N1 0.6573(2) 0.4793(2) 0.3235(2) 0.0223(6) Uani d . 1 1
N N2 0.6086(2) 0.4269(2) 0.3951(2) 0.0215(5) Uani d . 1 1
N N3 0.7090(2) 0.3163(2) 0.3066(2) 0.0213(5) Uani d . 1 1
N N4 0.7638(3) 0.2234(2) 0.2677(2) 0.0229(6) Uani d . 1 1
H H4A 0.7329 0.1885 0.1940 0.034 Uiso calc PR 0.667 1
H H4B 0.7436 0.1680 0.3001 0.034 Uiso calc PR 0.667 1
H H4C 0.8499 0.2545 0.2842 0.034 Uiso calc PR 0.667 1
N N5 0.4307(2) 0.5840(2) 0.2976(2) 0.0223(6) Uani d . 1 1
N N6 0.3797(2) 0.5345(2) 0.3702(2) 0.0210(5) Uani d . 1 1
N N7 0.2246(2) 0.5399(2) 0.2502(2) 0.0214(5) Uani d . 1 1
N N8 0.0988(2) 0.5242(2) 0.1957(2) 0.0233(6) Uani d . 1 1
H H8A 0.0997 0.5532 0.1398 0.035 Uiso calc PR 0.667 1
H H8B 0.0604 0.5640 0.2434 0.035 Uiso calc PR 0.667 1
H H8C 0.0549 0.4451 0.1687 0.035 Uiso calc PR 0.667 1
N N9 0.6756(2) 0.7319(2) 0.4850(2) 0.0234(6) Uani d . 1 1
N N10 0.6331(2) 0.6759(2) 0.5555(2) 0.0214(5) Uani d . 1 1
N N11 0.7398(2) 0.8597(2) 0.6501(2) 0.0228(6) Uani d . 1 1
N N12 0.7993(3) 0.9696(2) 0.7368(2) 0.0302(7) Uani d . 1 1
H H12A 0.8319 1.0268 0.7095 0.045 Uiso calc PR 0.667 1
H H12B 0.8632 0.9615 0.7839 0.045 Uiso calc PR 0.667 1
H H12C 0.7411 0.9911 0.7727 0.045 Uiso calc PR 0.667 1
C C1 0.7852(3) 0.4237(3) 0.1853(3) 0.0292(7) Uani d . 1 1
H H1D 0.8529 0.5001 0.2143 0.044 Uiso calc R 1 1
H H1E 0.7246 0.4222 0.1217 0.044 Uiso calc R 1 1
H H1F 0.8225 0.3584 0.1635 0.044 Uiso calc R 1 1
C C2 0.7179(3) 0.4095(3) 0.2710(2) 0.0213(6) Uani d . 1 1
C C3 0.6427(3) 0.3295(3) 0.3836(2) 0.0204(6) Uani d . 1 1
C C4 0.6189(3) 0.2409(3) 0.4412(2) 0.0206(6) Uani d . 1 1
H H4D 0.5658 0.2627 0.4911 0.031 Uiso calc R 1 1
H H4E 0.7003 0.2410 0.4829 0.031 Uiso calc R 1 1
H H4F 0.5751 0.1611 0.3874 0.031 Uiso calc R 1 1
C C5 0.3332(3) 0.6312(3) 0.1326(3) 0.0209(6) Uani d . 1 1
H H5D 0.4186 0.6815 0.1396 0.031 Uiso calc R 1 1
H H5E 0.2731 0.6780 0.1321 0.031 Uiso calc R 1 1
H H5F 0.3068 0.5630 0.0642 0.031 Uiso calc R 1 1
C C6 0.3351(3) 0.5871(3) 0.2273(2) 0.0219(6) Uani d . 1 1
C C7 0.2558(3) 0.5085(3) 0.3398(2) 0.0219(6) Uani d . 1 1
C C8 0.1563(3) 0.4586(3) 0.3906(3) 0.0287(7) Uani d . 1 1
H H8D 0.1968 0.4413 0.4533 0.043 Uiso calc R 1 1
H H8E 0.0959 0.3850 0.3367 0.043 Uiso calc R 1 1
H H8F 0.1110 0.5169 0.4150 0.043 Uiso calc R 1 1
C C9 0.8092(3) 0.9393(3) 0.5089(3) 0.0281(7) Uani d . 1 1
H H9A 0.7569 0.9922 0.5030 0.042 Uiso calc R 1 1
H H9B 0.8251 0.9038 0.4377 0.042 Uiso calc R 1 1
H H9C 0.8905 0.9853 0.5627 0.042 Uiso calc R 1 1
C C10 0.7414(3) 0.8433(3) 0.5442(2) 0.0211(6) Uani d . 1 1
C C11 0.6736(3) 0.7529(3) 0.6545(2) 0.0231(7) Uani d . 1 1
C C12 0.6622(3) 0.7396(3) 0.7613(3) 0.0245(7) Uani d . 1 1
H H12D 0.6123 0.6577 0.7490 0.037 Uiso calc R 1 1
H H12E 0.6196 0.7953 0.7974 0.037 Uiso calc R 1 1
H H12F 0.7473 0.7569 0.8079 0.037 Uiso calc R 1 1
S S1 1.06020(7) 0.26397(7) 0.94747(6) 0.02274(18) Uani d . 1 1
O O1 1.1780(2) 0.32512(18) 1.03387(17) 0.0229(5) Uani d . 1 1
O O2 1.0829(2) 0.21065(18) 0.84071(17) 0.0222(5) Uani d . 1 1
O O3 0.9768(2) 0.33792(18) 0.94574(17) 0.0238(5) Uani d . 1 1
C C13 0.7946(3) 0.0438(3) 1.0283(2) 0.0211(6) Uani d . 1 1
H H13 0.7140 0.0431 1.0427 0.025 Uiso calc R 1 1
C C14 0.8632(3) 0.1383(3) 1.0024(3) 0.0235(7) Uani d . 1 1
H H14 0.8283 0.2011 0.9992 0.028 Uiso calc R 1 1
C C15 0.9796(3) 0.1417(3) 0.9818(3) 0.0229(7) Uani d . 1 1
C C16 1.0358(3) 0.0482(3) 0.9874(3) 0.0226(6) Uani d . 1 1
C C17 1.1565(3) 0.0484(3) 0.9670(3) 0.0245(7) Uani d . 1 1
H H17 1.2041 0.1126 0.9501 0.029 Uiso calc R 1 1
Cl Cl1 0.45668(16) 0.91733(15) 0.39605(14) 0.0331(4) Uani d P 0.50 1
Cl Cl2 0.47349(13) 0.01196(12) 0.18426(11) 0.0180(3) Uani d P 0.50 1
Cl Cl3 0.57922(14) 0.65370(13) 0.97649(13) 0.0249(3) Uani d P 0.50 1
Cl Cl4 0.95318(12) 0.22467(12) 0.48318(11) 0.0172(3) Uani d P 0.50 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O2W Co1 O1W . . 84.31(9)
O2W Co1 O3W . . 86.35(9)
O1W Co1 O3W . . 86.73(9)
O2W Co1 N5 . . 90.77(9)
O1W Co1 N5 . . 89.79(9)
O3W Co1 N5 . . 175.68(9)
O2W Co1 N9 . . 94.08(9)
O1W Co1 N9 . . 176.90(9)
O3W Co1 N9 . . 90.53(9)
N5 Co1 N9 . . 92.89(10)
O2W Co1 N1 . . 171.49(10)
O1W Co1 N1 . . 87.76(9)
O3W Co1 N1 . . 90.13(9)
N5 Co1 N1 . . 92.27(9)
N9 Co1 N1 . . 93.70(10)
N2 Co2 N2 2_666 . 180.00(11)
N2 Co2 N10 2_666 . 87.58(9)
N2 Co2 N10 . . 92.42(10)
N2 Co2 N10 2_666 2_666 92.42(10)
N2 Co2 N10 . 2_666 87.58(9)
N10 Co2 N10 . 2_666 180.0
N2 Co2 N6 2_666 2_666 93.28(9)
N2 Co2 N6 . 2_666 86.72(9)
N10 Co2 N6 . 2_666 87.17(9)
N10 Co2 N6 2_666 2_666 92.83(9)
N2 Co2 N6 2_666 . 86.72(9)
N2 Co2 N6 . . 93.28(9)
N10 Co2 N6 . . 92.83(9)
N10 Co2 N6 2_666 . 87.17(9)
N6 Co2 N6 2_666 . 180.0000(10)
Co1 O1W H1X . . 109.4
Co1 O1W H1Y . . 109.6
H1X O1W H1Y . . 109.5
Co1 O2W H2X . . 109.4
Co1 O2W H2Y . . 109.5
H2X O2W H2Y . . 141.1
Co1 O3W H3X . . 109.3
Co1 O3W H3Y . . 109.6
H3X O3W H3Y . . 141.1
C2 N1 N2 . . 106.9(2)
C2 N1 Co1 . . 130.1(2)
N2 N1 Co1 . . 123.00(18)
C3 N2 N1 . . 107.4(2)
C3 N2 Co2 . . 129.0(2)
N1 N2 Co2 . . 123.60(18)
C2 N3 C3 . . 108.1(2)
C2 N3 N4 . . 123.8(2)
C3 N3 N4 . . 128.1(2)
N3 N4 H4A . . 109.5
N3 N4 H4B . . 109.5
H4A N4 H4B . . 109.5
N3 N4 H4C . . 109.5
H4A N4 H4C . . 109.5
H4B N4 H4C . . 109.5
C6 N5 N6 . . 107.3(2)
C6 N5 Co1 . . 129.4(2)
N6 N5 Co1 . . 123.37(18)
C7 N6 N5 . . 107.7(2)
C7 N6 Co2 . . 130.1(2)
N5 N6 Co2 . . 122.12(18)
C6 N7 C7 . . 107.2(2)
C6 N7 N8 . . 128.9(3)
C7 N7 N8 . . 123.9(2)
N7 N8 H8A . . 109.5
N7 N8 H8B . . 109.5
H8A N8 H8B . . 109.5
N7 N8 H8C . . 109.5
H8A N8 H8C . . 109.5
H8B N8 H8C . . 109.5
C10 N9 N10 . . 107.7(2)
C10 N9 Co1 . . 129.0(2)
N10 N9 Co1 . . 123.31(18)
C11 N10 N9 . . 108.3(2)
C11 N10 Co2 . . 127.8(2)
N9 N10 Co2 . . 123.28(18)
C10 N11 C11 . . 107.6(2)
C10 N11 N12 . . 123.8(3)
C11 N11 N12 . . 128.5(3)
N11 N12 H12A . . 109.5
N11 N12 H12B . . 109.5
H12A N12 H12B . . 109.5
N11 N12 H12C . . 109.5
H12A N12 H12C . . 109.5
H12B N12 H12C . . 109.5
C2 C1 H1D . . 109.5
C2 C1 H1E . . 109.5
H1D C1 H1E . . 109.5
C2 C1 H1F . . 109.5
H1D C1 H1F . . 109.5
H1E C1 H1F . . 109.5
N1 C2 N3 . . 108.6(3)
N1 C2 C1 . . 128.7(3)
N3 C2 C1 . . 122.7(3)
N2 C3 N3 . . 108.8(3)
N2 C3 C4 . . 130.0(3)
N3 C3 C4 . . 121.1(3)
C3 C4 H4D . . 109.5
C3 C4 H4E . . 109.5
H4D C4 H4E . . 109.5
C3 C4 H4F . . 109.5
H4D C4 H4F . . 109.5
H4E C4 H4F . . 109.5
C6 C5 H5D . . 109.5
C6 C5 H5E . . 109.5
H5D C5 H5E . . 109.5
C6 C5 H5F . . 109.5
H5D C5 H5F . . 109.5
H5E C5 H5F . . 109.5
N5 C6 N7 . . 109.2(3)
N5 C6 C5 . . 130.4(3)
N7 C6 C5 . . 120.4(3)
N6 C7 N7 . . 108.7(3)
N6 C7 C8 . . 129.9(3)
N7 C7 C8 . . 121.4(3)
C7 C8 H8D . . 109.5
C7 C8 H8E . . 109.5
H8D C8 H8E . . 109.5
C7 C8 H8F . . 109.5
H8D C8 H8F . . 109.5
H8E C8 H8F . . 109.5
C10 C9 H9A . . 109.5
C10 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C10 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
N9 C10 N11 . . 108.1(3)
N9 C10 C9 . . 129.2(3)
N11 C10 C9 . . 122.8(3)
N10 C11 N11 . . 108.2(3)
N10 C11 C12 . . 131.1(3)
N11 C11 C12 . . 120.7(3)
C11 C12 H12D . . 109.5
C11 C12 H12E . . 109.5
H12D C12 H12E . . 109.5
C11 C12 H12F . . 109.5
H12D C12 H12F . . 109.5
H12E C12 H12F . . 109.5
O3 S1 O1 . . 112.19(13)
O3 S1 O2 . . 113.46(13)
O1 S1 O2 . . 112.75(13)
O3 S1 C15 . . 106.52(14)
O1 S1 C15 . . 105.66(13)
O2 S1 C15 . . 105.50(14)
C17 C13 C14 2_757 . 120.3(3)
C17 C13 H13 2_757 . 119.9
C14 C13 H13 . . 119.9
C15 C14 C13 . . 121.1(3)
C15 C14 H14 . . 119.5
C13 C14 H14 . . 119.5
C14 C15 C16 . . 120.7(3)
C14 C15 S1 . . 118.5(2)
C16 C15 S1 . . 120.8(2)
C17 C16 C16 . 2_757 119.7(4)
C17 C16 C15 . . 122.7(3)
C16 C16 C15 2_757 . 117.6(4)
C13 C17 C16 2_757 . 120.6(3)
C13 C17 H17 2_757 . 119.7
C16 C17 H17 . . 119.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O2W . 2.053(2)
Co1 O1W . 2.084(2)
Co1 O3W . 2.092(2)
Co1 N5 . 2.146(3)
Co1 N9 . 2.156(3)
Co1 N1 . 2.162(3)
Co2 N2 2_666 2.132(3)
Co2 N2 . 2.132(3)
Co2 N10 . 2.151(2)
Co2 N10 2_666 2.151(2)
Co2 N6 2_666 2.201(3)
Co2 N6 . 2.201(3)
O1W H1X . 0.9796
O1W H1Y . 0.9802
O2W H2X . 0.9801
O2W H2Y . 0.9797
O3W H3X . 0.9793
O3W H3Y . 0.9807
N1 C2 . 1.325(4)
N1 N2 . 1.404(4)
N2 C3 . 1.312(4)
N3 C2 . 1.346(4)
N3 C3 . 1.350(4)
N3 N4 . 1.423(3)
N4 H4A . 0.9100
N4 H4B . 0.9100
N4 H4C . 0.9100
N5 C6 . 1.308(4)
N5 N6 . 1.407(3)
N6 C7 . 1.308(4)
N7 C6 . 1.358(4)
N7 C7 . 1.366(4)
N7 N8 . 1.409(3)
N8 H8A . 0.9100
N8 H8B . 0.9100
N8 H8C . 0.9100
N9 C10 . 1.319(4)
N9 N10 . 1.391(3)
N10 C11 . 1.302(4)
N11 C10 . 1.359(4)
N11 C11 . 1.369(4)
N11 N12 . 1.416(3)
N12 H12A . 0.9100
N12 H12B . 0.9100
N12 H12C . 0.9100
C1 C2 . 1.490(4)
C1 H1D . 0.9800
C1 H1E . 0.9800
C1 H1F . 0.9800
C3 C4 . 1.501(4)
C4 H4D . 0.9800
C4 H4E . 0.9800
C4 H4F . 0.9800
C5 C6 . 1.502(4)
C5 H5D . 0.9800
C5 H5E . 0.9800
C5 H5F . 0.9800
C7 C8 . 1.494(4)
C8 H8D . 0.9800
C8 H8E . 0.9800
C8 H8F . 0.9800
C9 C10 . 1.485(4)
C9 H9A . 0.9800
C9 H9B . 0.9800
C9 H9C . 0.9800
C11 C12 . 1.492(4)
C12 H12D . 0.9800
C12 H12E . 0.9800
C12 H12F . 0.9800
S1 O3 . 1.445(2)
S1 O1 . 1.462(2)
S1 O2 . 1.464(2)
S1 C15 . 1.781(3)
C13 C17 2_757 1.377(4)
C13 C14 . 1.398(4)
C13 H13 . 0.9500
C14 C15 . 1.365(4)
C14 H14 . 0.9500
C15 C16 . 1.444(4)
C16 C17 . 1.417(5)
C16 C16 2_757 1.425(6)
C17 C13 2_757 1.377(4)
C17 H17 . 0.9500
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 H1X Cl3 2_666 0.98 2.06 2.765(3) 127
O1W H1Y Cl3 1_554 0.98 1.89 2.701(3) 138
O2W H2X Cl1 . 0.98 2.28 2.929(3) 122
O2W H2Y Cl3 1_554 0.98 2.82 3.749(3) 158
O3W H3X O2 2_766 0.98 1.89 2.773(3) 148
O3W H3Y Cl4 2_766 0.98 2.18 3.114(3) 159
N8 H8A O3 2_666 0.91 2.21 3.009(3) 146
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_4
_geom_torsion
O1W Co1 N1 C2 . . 42.1(3)
O3W Co1 N1 C2 . . -44.6(3)
N5 Co1 N1 C2 . . 131.8(3)
N9 Co1 N1 C2 . . -135.2(3)
O1W Co1 N1 N2 . . -138.2(2)
O3W Co1 N1 N2 . . 135.1(2)
N5 Co1 N1 N2 . . -48.5(2)
N9 Co1 N1 N2 . . 44.5(2)
C2 N1 N2 C3 . . 0.6(3)
Co1 N1 N2 C3 . . -179.2(2)
C2 N1 N2 Co2 . . -179.37(19)
Co1 N1 N2 Co2 . . 0.9(3)
N10 Co2 N2 C3 . . 132.7(3)
N10 Co2 N2 C3 2_666 . -47.3(3)
N6 Co2 N2 C3 2_666 . 45.7(3)
N6 Co2 N2 C3 . . -134.3(3)
N10 Co2 N2 N1 . . -47.3(2)
N10 Co2 N2 N1 2_666 . 132.7(2)
N6 Co2 N2 N1 2_666 . -134.3(2)
N6 Co2 N2 N1 . . 45.7(2)
O2W Co1 N5 C6 . . 40.3(3)
O1W Co1 N5 C6 . . -44.0(3)
N9 Co1 N5 C6 . . 134.5(3)
N1 Co1 N5 C6 . . -131.7(3)
O2W Co1 N5 N6 . . -138.0(2)
O1W Co1 N5 N6 . . 137.7(2)
N9 Co1 N5 N6 . . -43.9(2)
N1 Co1 N5 N6 . . 49.9(2)
C6 N5 N6 C7 . . 0.8(3)
Co1 N5 N6 C7 . . 179.4(2)
C6 N5 N6 Co2 . . 176.57(19)
Co1 N5 N6 Co2 . . -4.8(3)
N2 Co2 N6 C7 2_666 . -48.8(3)
N2 Co2 N6 C7 . . 131.2(3)
N10 Co2 N6 C7 . . -136.2(3)
N10 Co2 N6 C7 2_666 . 43.8(3)
N2 Co2 N6 N5 2_666 . 136.4(2)
N2 Co2 N6 N5 . . -43.6(2)
N10 Co2 N6 N5 . . 49.0(2)
N10 Co2 N6 N5 2_666 . -131.0(2)
O2W Co1 N9 C10 . . -35.7(3)
O3W Co1 N9 C10 . . 50.7(3)
N5 Co1 N9 C10 . . -126.7(3)
N1 Co1 N9 C10 . . 140.9(3)
O2W Co1 N9 N10 . . 142.5(2)
O3W Co1 N9 N10 . . -131.1(2)
N5 Co1 N9 N10 . . 51.5(2)
N1 Co1 N9 N10 . . -41.0(2)
C10 N9 N10 C11 . . -0.2(3)
Co1 N9 N10 C11 . . -178.7(2)
C10 N9 N10 Co2 . . 171.5(2)
Co1 N9 N10 Co2 . . -7.0(3)
N2 Co2 N10 C11 2_666 . 41.0(3)
N2 Co2 N10 C11 . . -139.0(3)
N6 Co2 N10 C11 2_666 . -52.4(3)
N6 Co2 N10 C11 . . 127.6(3)
N2 Co2 N10 N9 2_666 . -128.9(2)
N2 Co2 N10 N9 . . 51.1(2)
N6 Co2 N10 N9 2_666 . 137.7(2)
N6 Co2 N10 N9 . . -42.3(2)
N2 N1 C2 N3 . . 0.1(3)
Co1 N1 C2 N3 . . 179.84(19)
N2 N1 C2 C1 . . 179.3(3)
Co1 N1 C2 C1 . . -1.0(5)
C3 N3 C2 N1 . . -0.7(3)
N4 N3 C2 N1 . . -179.8(3)
C3 N3 C2 C1 . . -180.0(3)
N4 N3 C2 C1 . . 0.9(4)
N1 N2 C3 N3 . . -1.0(3)
Co2 N2 C3 N3 . . 178.92(19)
N1 N2 C3 C4 . . 178.6(3)
Co2 N2 C3 C4 . . -1.4(5)
C2 N3 C3 N2 . . 1.1(3)
N4 N3 C3 N2 . . -179.8(3)
C2 N3 C3 C4 . . -178.6(3)
N4 N3 C3 C4 . . 0.5(5)
N6 N5 C6 N7 . . -1.0(3)
Co1 N5 C6 N7 . . -179.58(19)
N6 N5 C6 C5 . . 179.7(3)
Co1 N5 C6 C5 . . 1.1(5)
C7 N7 C6 N5 . . 0.9(3)
N8 N7 C6 N5 . . -179.4(3)
C7 N7 C6 C5 . . -179.7(3)
N5 N6 C7 N7 . . -0.2(3)
Co2 N6 C7 N7 . . -175.57(19)
N5 N6 C7 C8 . . -177.4(3)
Co2 N6 C7 C8 . . 7.3(5)
C6 N7 C7 N6 . . -0.4(3)
N8 N7 C7 N6 . . 179.9(3)
C6 N7 C7 C8 . . 177.1(3)
N8 N7 C7 C8 . . -2.7(5)
N10 N9 C10 N11 . . -1.1(3)
Co1 N9 C10 N11 . . 177.3(2)
N10 N9 C10 C9 . . 178.4(3)
Co1 N9 C10 C9 . . -3.2(5)
C11 N11 C10 N9 . . 1.9(4)
N12 N11 C10 N9 . . -178.9(3)
C11 N11 C10 C9 . . -177.7(3)
N12 N11 C10 C9 . . 1.5(5)
N9 N10 C11 N11 . . 1.3(3)
Co2 N10 C11 N11 . . -169.8(2)
N9 N10 C11 C12 . . -176.3(3)
Co2 N10 C11 C12 . . 12.5(5)
C10 N11 C11 N10 . . -2.0(4)
N12 N11 C11 N10 . . 178.9(3)
C10 N11 C11 C12 . . 175.9(3)
N12 N11 C11 C12 . . -3.2(5)
C17 C13 C14 C15 2_757 . -0.3(5)
C13 C14 C15 C16 . . -0.7(5)
C13 C14 C15 S1 . . 179.1(2)
O3 S1 C15 C14 . . -1.7(3)
O1 S1 C15 C14 . . 117.8(3)
O2 S1 C15 C14 . . -122.6(3)
O3 S1 C15 C16 . . 178.2(2)
O1 S1 C15 C16 . . -62.3(3)
O2 S1 C15 C16 . . 57.3(3)
C14 C15 C16 C17 . . -179.7(3)
S1 C15 C16 C17 . . 0.4(4)
C14 C15 C16 C16 . 2_757 1.4(5)
S1 C15 C16 C16 . 2_757 -178.5(3)
C16 C16 C17 C13 2_757 2_757 -0.1(5)
C15 C16 C17 C13 . 2_757 -179.0(3)
