#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/23/8102341.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_8102341
loop_
_publ_author_name
'Ping Liu'
'Zhen Liu'
_publ_section_title
;
 Crystal structure of triaquatriimidazolecobalt(II)
 naphthalene-2,6-disulfonate monohydrate,
 [Co(C3H4N2)3(H2O)3][C10H6S2O6] · H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              498
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C9 H18 Co N6 O3, C10 H6 O6 S2, H2 O'
_chemical_formula_sum            'C19 H26 Co N6 O10 S2'
_chemical_formula_weight         621.51
_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                96.385(5)
_cell_angle_beta                 98.170(5)
_cell_angle_gamma                109.205(5)
_cell_formula_units_Z            2
_cell_length_a                   8.509(3)
_cell_length_b                   12.802(4)
_cell_length_c                   13.155(4)
_cell_measurement_reflns_used    4616
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.71
_cell_volume                     1320.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6464
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.8247
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0301
_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)+(0.0472P)²+0.7328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                3807
_reflns_number_total             4389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2393.cff
_cod_data_source_block           12144m
_cod_original_cell_volume        1320.2(7)
_cod_database_code               8102341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.79367(4) 0.07119(2) 0.26028(2) 0.03018(11) Uani 1 1 d . . .
S1 S 0.64308(7) 0.62347(5) 0.34219(5) 0.03386(15) Uani 1 1 d . . .
N1 N 0.7026(3) 0.18814(15) 0.19363(14) 0.0344(4) Uani 1 1 d . . .
O1W O 0.8158(3) 0.01344(16) 0.10549(14) 0.0458(5) Uani 1 1 d . . .
H1WA H 0.8603 -0.0344 0.1070 0.069 Uiso 1 1 calc R . .
O3W O 0.8896(2) -0.05279(15) 0.31867(15) 0.0410(4) Uani 1 1 d . . .
H3WA H 0.8103 -0.1062 0.3274 0.062 Uiso 1 1 calc R . .
C1 C 0.8082(3) 0.57683(18) 0.39379(17) 0.0302(5) Uani 1 1 d . . .
N5 N 1.0491(3) 0.17832(17) 0.29063(16) 0.0395(5) Uani 1 1 d . . .
O2W O 0.5558(2) -0.07109(16) 0.22196(15) 0.0446(4) Uani 1 1 d . . .
H2WA H 0.4876 -0.0571 0.1800 0.067 Uiso 1 1 calc R . .
O1 O 0.7131(2) 0.74506(14) 0.36771(15) 0.0490(5) Uani 1 1 d . . .
O3 O 0.6031(2) 0.58398(16) 0.23073(14) 0.0504(5) Uani 1 1 d . . .
O2 O 0.5054(2) 0.57722(18) 0.39505(17) 0.0601(6) Uani 1 1 d . . .
N3 N 0.7289(3) 0.11049(17) 0.40364(15) 0.0376(5) Uani 1 1 d . . .
C2 C 0.9627(3) 0.6115(2) 0.35824(19) 0.0366(5) Uani 1 1 d . . .
H2A H 0.9753 0.6545 0.3054 0.044 Uiso 1 1 calc R . .
C5 C 0.9215(3) 0.48200(18) 0.51721(18) 0.0307(5) Uani 1 1 d . . .
N2 N 0.5855(3) 0.27010(18) 0.08427(16) 0.0449(5) Uani 1 1 d . . .
H2B H 0.5211 0.2785 0.0316 0.054 Uiso 1 1 calc R . .
C4 C 0.7870(3) 0.51277(19) 0.47011(18) 0.0333(5) Uani 1 1 d . . .
H4A H 0.6832 0.4890 0.4915 0.040 Uiso 1 1 calc R . .
C3 C 1.0935(3) 0.5818(2) 0.40139(19) 0.0375(5) Uani 1 1 d . . .
H3A H 1.1947 0.6040 0.3768 0.045 Uiso 1 1 calc R . .
C12 C 0.5904(3) 0.1727(2) 0.10868(19) 0.0402(6) Uani 1 1 d . . .
H12A H 0.5229 0.1027 0.0704 0.048 Uiso 1 1 calc R . .
C11 C 0.7002(4) 0.3532(2) 0.1571(2) 0.0491(7) Uani 1 1 d . . .
H11A H 0.7248 0.4300 0.1601 0.059 Uiso 1 1 calc R . .
N4 N 0.6970(3) 0.1197(2) 0.56557(17) 0.0544(6) Uani 1 1 d . . .
H4B H 0.7135 0.1153 0.6307 0.065 Uiso 1 1 calc R . .
C10 C 0.7714(4) 0.3026(2) 0.2245(2) 0.0470(6) Uani 1 1 d . . .
H10A H 0.8546 0.3394 0.2833 0.056 Uiso 1 1 calc R . .
C15 C 0.5989(3) 0.1486(2) 0.4161(2) 0.0475(6) Uani 1 1 d . . .
H15A H 0.5341 0.1678 0.3633 0.057 Uiso 1 1 calc R . .
C13 C 0.7840(4) 0.0938(2) 0.4968(2) 0.0487(7) Uani 1 1 d . . .
H13A H 0.8725 0.0672 0.5124 0.058 Uiso 1 1 calc R . .
C14 C 0.5787(4) 0.1541(2) 0.5156(2) 0.0537(7) Uani 1 1 d . . .
H14A H 0.4991 0.1770 0.5441 0.064 Uiso 1 1 calc R . .
C17 C 1.1425(4) 0.2268(3) 0.3813(3) 0.0809(12) Uani 1 1 d . . .
H17A H 1.1073 0.2147 0.4442 0.097 Uiso 1 1 calc R . .
C16 C 1.1525(4) 0.2146(3) 0.2220(3) 0.0753(10) Uani 1 1 d . . .
H16A H 1.1245 0.1895 0.1505 0.090 Uiso 1 1 calc R . .
S2 S 0.10677(7) 0.84350(5) 0.11713(4) 0.03079(14) Uani 1 1 d . . .
O5 O -0.0455(2) 0.85516(14) 0.06072(13) 0.0411(4) Uani 1 1 d . . .
O6 O 0.2583(2) 0.90917(13) 0.08327(13) 0.0397(4) Uani 1 1 d . . .
C8 C -0.0585(3) 0.52076(19) -0.02704(18) 0.0328(5) Uani 1 1 d . . .
O4 O 0.1223(2) 0.86541(15) 0.22940(13) 0.0457(4) Uani 1 1 d . . .
C6 C 0.0839(3) 0.70089(18) 0.08292(17) 0.0318(5) Uani 1 1 d . . .
C7 C -0.0420(3) 0.63391(19) 0.00379(18) 0.0353(5) Uani 1 1 d . . .
H7A H -0.1180 0.6626 -0.0303 0.042 Uiso 1 1 calc R . .
C9 C 0.2002(3) 0.6598(2) 0.13699(19) 0.0381(5) Uani 1 1 d . . .
H9A H 0.2852 0.7067 0.1912 0.046 Uiso 1 1 calc R . .
O4W O 0.6235(3) 0.74643(18) 0.10816(16) 0.0490(5) Uani 1 1 d . . .
C19 C 0.1873(3) 0.5515(2) 0.10941(19) 0.0402(6) Uani 1 1 d . . .
H19A H 0.2641 0.5245 0.1451 0.048 Uiso 1 1 calc R . .
N6 N 1.2945(3) 0.2959(3) 0.3738(3) 0.0896(11) Uani 1 1 d . . .
H6A H 1.3744 0.3359 0.4248 0.108 Uiso 1 1 calc R . .
C18 C 1.3004(4) 0.2918(3) 0.2723(3) 0.0805(11) Uani 1 1 d . . .
H18A H 1.3886 0.3336 0.2428 0.097 Uiso 1 1 calc R . .
H1WB H 0.801(4) 0.041(2) 0.062(2) 0.041(8) Uiso 1 1 d . . .
H3WB H 0.959(4) -0.065(3) 0.291(3) 0.069(12) Uiso 1 1 d . . .
H2WB H 0.573(5) -0.119(3) 0.185(3) 0.077(12) Uiso 1 1 d . . .
H4WB H 0.714(5) 0.770(3) 0.098(3) 0.070(12) Uiso 1 1 d . . .
H4WA H 0.616(5) 0.692(3) 0.142(3) 0.083(12) Uiso 1 1 d . . .
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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N5 99.50(8) . . ?
N3 Co1 N1 92.59(8) . . ?
N5 Co1 N1 94.11(8) . . ?
N3 Co1 O1W 170.32(8) . . ?
N5 Co1 O1W 90.15(8) . . ?
N1 Co1 O1W 85.98(7) . . ?
N3 Co1 O3W 91.15(8) . . ?
N5 Co1 O3W 85.74(8) . . ?
N1 Co1 O3W 176.23(7) . . ?
O1W Co1 O3W 90.26(7) . . ?
N3 Co1 O2W 87.91(8) . . ?
N5 Co1 O2W 166.11(8) . . ?
N1 Co1 O2W 97.30(8) . . ?
O1W Co1 O2W 82.79(8) . . ?
O3W Co1 O2W 82.35(7) . . ?
O2 S1 O3 114.05(13) . . ?
O2 S1 O1 111.68(13) . . ?
O3 S1 O1 112.21(11) . . ?
O2 S1 C1 106.13(11) . . ?
O3 S1 C1 106.65(11) . . ?
O1 S1 C1 105.42(11) . . ?
C12 N1 C10 104.9(2) . . ?
C12 N1 Co1 129.56(16) . . ?
C10 N1 Co1 124.87(16) . . ?
Co1 O1W H1WA 109.5 . . ?
Co1 O1W H1WB 122(2) . . ?
H1WA O1W H1WB 127.0 . . ?
Co1 O3W H3WA 109.5 . . ?
Co1 O3W H3WB 116(3) . . ?
H3WA O3W H3WB 118.3 . . ?
C4 C1 C2 120.8(2) . . ?
C4 C1 S1 119.95(17) . . ?
C2 C1 S1 119.17(16) . . ?
C17 N5 C16 104.3(3) . . ?
C17 N5 Co1 126.6(2) . . ?
C16 N5 Co1 129.02(19) . . ?
Co1 O2W H2WA 109.5 . . ?
Co1 O2W H2WB 106(3) . . ?
H2WA O2W H2WB 99.5 . . ?
C13 N3 C15 104.7(2) . . ?
C13 N3 Co1 130.16(18) . . ?
C15 N3 Co1 124.74(16) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C4 C5 C5 118.9(2) . 2_766 ?
C4 C5 C3 122.4(2) . 2_766 ?
C5 C5 C3 118.7(3) 2_766 2_766 ?
C12 N2 C11 107.7(2) . . ?
C12 N2 H2B 126.1 . . ?
C11 N2 H2B 126.1 . . ?
C1 C4 C5 120.6(2) . . ?
C1 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C2 C3 C5 121.2(2) . 2_766 ?
C2 C3 H3A 119.4 . . ?
C5 C3 H3A 119.4 2_766 . ?
N1 C12 N2 111.4(2) . . ?
N1 C12 H12A 124.3 . . ?
N2 C12 H12A 124.3 . . ?
C10 C11 N2 106.2(2) . . ?
C10 C11 H11A 126.9 . . ?
N2 C11 H11A 126.9 . . ?
C13 N4 C14 108.1(2) . . ?
C13 N4 H4B 126.0 . . ?
C14 N4 H4B 126.0 . . ?
C11 C10 N1 109.8(2) . . ?
C11 C10 H10A 125.1 . . ?
N1 C10 H10A 125.1 . . ?
C14 C15 N3 110.0(2) . . ?
C14 C15 H15A 125.0 . . ?
N3 C15 H15A 125.0 . . ?
N3 C13 N4 111.2(2) . . ?
N3 C13 H13A 124.4 . . ?
N4 C13 H13A 124.4 . . ?
C15 C14 N4 106.0(2) . . ?
C15 C14 H14A 127.0 . . ?
N4 C14 H14A 127.0 . . ?
N5 C17 N6 111.9(3) . . ?
N5 C17 H17A 124.0 . . ?
N6 C17 H17A 124.0 . . ?
C18 C16 N5 110.4(3) . . ?
C18 C16 H16A 124.8 . . ?
N5 C16 H16A 124.8 . . ?
O6 S2 O4 112.17(11) . . ?
O6 S2 O5 111.89(10) . . ?
O4 S2 O5 113.01(10) . . ?
O6 S2 C6 106.65(10) . . ?
O4 S2 C6 106.79(10) . . ?
O5 S2 C6 105.77(10) . . ?
C19 C8 C7 122.2(2) 2_565 . ?
C19 C8 C8 119.4(3) 2_565 2_565 ?
C7 C8 C8 118.4(3) . 2_565 ?
C7 C6 C9 121.3(2) . . ?
C7 C6 S2 119.71(17) . . ?
C9 C6 S2 118.98(18) . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C19 C9 C6 119.6(2) . . ?
C19 C9 H9A 120.2 . . ?
C6 C9 H9A 120.2 . . ?
H4WB O4W H4WA 108(4) . . ?
C9 C19 C8 120.8(2) . 2_565 ?
C9 C19 H19A 119.6 . . ?
C8 C19 H19A 119.6 2_565 . ?
C17 N6 C18 107.5(3) . . ?
C17 N6 H6A 126.3 . . ?
C18 N6 H6A 126.3 . . ?
N6 C18 C16 105.6(3) . . ?
N6 C18 H18A 127.2 . . ?
C16 C18 H18A 127.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 2.093(2) . ?
Co1 N5 2.106(2) . ?
Co1 N1 2.1147(18) . ?
Co1 O1W 2.1434(19) . ?
Co1 O3W 2.1725(18) . ?
Co1 O2W 2.1792(19) . ?
S1 O2 1.4396(19) . ?
S1 O3 1.4497(19) . ?
S1 O1 1.4517(19) . ?
S1 C1 1.778(2) . ?
N1 C12 1.313(3) . ?
N1 C10 1.375(3) . ?
O1W H1WA 0.8200 . ?
O1W H1WB 0.72(3) . ?
O3W H3WA 0.8200 . ?
O3W H3WB 0.78(4) . ?
C1 C4 1.360(3) . ?
C1 C2 1.407(3) . ?
N5 C17 1.297(4) . ?
N5 C16 1.362(4) . ?
O2W H2WA 0.8200 . ?
O2W H2WB 0.80(4) . ?
N3 C13 1.315(3) . ?
N3 C15 1.370(3) . ?
C2 C3 1.361(3) . ?
C2 H2A 0.9300 . ?
C5 C4 1.413(3) . ?
C5 C5 1.419(4) 2_766 ?
C5 C3 1.413(3) 2_766 ?
N2 C12 1.334(3) . ?
N2 C11 1.352(4) . ?
N2 H2B 0.8600 . ?
C4 H4A 0.9300 . ?
C3 C5 1.413(3) 2_766 ?
C3 H3A 0.9300 . ?
C12 H12A 0.9300 . ?
C11 C10 1.344(4) . ?
C11 H11A 0.9300 . ?
N4 C13 1.328(4) . ?
N4 C14 1.344(4) . ?
N4 H4B 0.8600 . ?
C10 H10A 0.9300 . ?
C15 C14 1.341(4) . ?
C15 H15A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C17 N6 1.330(4) . ?
C17 H17A 0.9300 . ?
C16 C18 1.340(5) . ?
C16 H16A 0.9300 . ?
S2 O6 1.4495(17) . ?
S2 O4 1.4509(18) . ?
S2 O5 1.4597(17) . ?
S2 C6 1.770(2) . ?
C8 C19 1.416(3) 2_565 ?
C8 C7 1.415(3) . ?
C8 C8 1.418(4) 2_565 ?
C6 C7 1.359(3) . ?
C6 C9 1.409(3) . ?
C7 H7A 0.9300 . ?
C9 C19 1.358(3) . ?
C9 H9A 0.9300 . ?
O4W H4WB 0.77(4) . ?
O4W H4WA 0.85(4) . ?
C19 C8 1.416(3) 2_565 ?
C19 H19A 0.9300 . ?
N6 C18 1.340(5) . ?
N6 H6A 0.8600 . ?
C18 H18A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4W H4WA S1 0.85(4) 2.88(4) 3.618(2) 147(3) .
O4W H4WA O3 0.85(4) 1.90(4) 2.746(3) 173(4) .
O2W H2WB O4W 0.80(4) 2.10(4) 2.895(3) 172(4) 1_545
O3W H3WB O4 0.78(4) 2.09(4) 2.855(3) 166(4) 1_645
O1W H1WB S2 0.72(3) 2.99(3) 3.649(2) 154(3) 2_665
O1W H1WB O6 0.72(3) 2.13(3) 2.839(3) 169(3) 2_665
N2 H2B O4W 0.86 1.99 2.823(3) 162.5 2_665
O2W H2WA S2 0.82 3.02 3.621(2) 132.5 1_545
O2W H2WA O6 0.82 2.06 2.822(2) 155.1 1_545
O3W H3WA O1 0.82 1.98 2.731(3) 152.9 1_545
O1W H1WA S2 0.82 3.00 3.794(2) 164.8 1_645
O1W H1WA O5 0.82 1.92 2.711(2) 160.5 1_645
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Co1 N1 C12 -124.8(2) . . . . ?
N5 Co1 N1 C12 135.5(2) . . . . ?
O1W Co1 N1 C12 45.6(2) . . . . ?
O3W Co1 N1 C12 47.9(12) . . . . ?
O2W Co1 N1 C12 -36.6(2) . . . . ?
N3 Co1 N1 C10 65.7(2) . . . . ?
N5 Co1 N1 C10 -34.0(2) . . . . ?
O1W Co1 N1 C10 -123.9(2) . . . . ?
O3W Co1 N1 C10 -121.6(11) . . . . ?
O2W Co1 N1 C10 153.9(2) . . . . ?
O2 S1 C1 C4 -1.5(2) . . . . ?
O3 S1 C1 C4 -123.4(2) . . . . ?
O1 S1 C1 C4 117.1(2) . . . . ?
O2 S1 C1 C2 -178.5(2) . . . . ?
O3 S1 C1 C2 59.6(2) . . . . ?
O1 S1 C1 C2 -59.9(2) . . . . ?
N3 Co1 N5 C17 16.8(3) . . . . ?
N1 Co1 N5 C17 110.1(3) . . . . ?
O1W Co1 N5 C17 -163.9(3) . . . . ?
O3W Co1 N5 C17 -73.6(3) . . . . ?
O2W Co1 N5 C17 -104.7(4) . . . . ?
N3 Co1 N5 C16 -161.6(3) . . . . ?
N1 Co1 N5 C16 -68.2(3) . . . . ?
O1W Co1 N5 C16 17.7(3) . . . . ?
O3W Co1 N5 C16 108.0(3) . . . . ?
O2W Co1 N5 C16 77.0(4) . . . . ?
N5 Co1 N3 C13 -65.4(2) . . . . ?
N1 Co1 N3 C13 -160.0(2) . . . . ?
O1W Co1 N3 C13 118.8(4) . . . . ?
O3W Co1 N3 C13 20.5(2) . . . . ?
O2W Co1 N3 C13 102.8(2) . . . . ?
N5 Co1 N3 C15 123.3(2) . . . . ?
N1 Co1 N3 C15 28.7(2) . . . . ?
O1W Co1 N3 C15 -52.5(5) . . . . ?
O3W Co1 N3 C15 -150.8(2) . . . . ?
O2W Co1 N3 C15 -68.5(2) . . . . ?
C4 C1 C2 C3 -0.8(4) . . . . ?
S1 C1 C2 C3 176.18(19) . . . . ?
C2 C1 C4 C5 1.6(4) . . . . ?
S1 C1 C4 C5 -175.32(18) . . . . ?
C5 C5 C4 C1 -0.7(4) 2_766 . . . ?
C3 C5 C4 C1 178.2(2) 2_766 . . . ?
C1 C2 C3 C5 -1.0(4) . . . 2_766 ?
C10 N1 C12 N2 0.4(3) . . . . ?
Co1 N1 C12 N2 -170.68(16) . . . . ?
C11 N2 C12 N1 -0.1(3) . . . . ?
C12 N2 C11 C10 -0.2(3) . . . . ?
N2 C11 C10 N1 0.5(3) . . . . ?
C12 N1 C10 C11 -0.5(3) . . . . ?
Co1 N1 C10 C11 171.08(19) . . . . ?
C13 N3 C15 C14 0.1(3) . . . . ?
Co1 N3 C15 C14 173.23(19) . . . . ?
C15 N3 C13 N4 -0.4(3) . . . . ?
Co1 N3 C13 N4 -173.01(18) . . . . ?
C14 N4 C13 N3 0.5(3) . . . . ?
N3 C15 C14 N4 0.2(3) . . . . ?
C13 N4 C14 C15 -0.5(3) . . . . ?
C16 N5 C17 N6 3.5(4) . . . . ?
Co1 N5 C17 N6 -175.2(2) . . . . ?
C17 N5 C16 C18 -5.5(4) . . . . ?
Co1 N5 C16 C18 173.1(2) . . . . ?
O6 S2 C6 C7 -108.5(2) . . . . ?
O4 S2 C6 C7 131.34(19) . . . . ?
O5 S2 C6 C7 10.7(2) . . . . ?
O6 S2 C6 C9 69.9(2) . . . . ?
O4 S2 C6 C9 -50.3(2) . . . . ?
O5 S2 C6 C9 -170.88(18) . . . . ?
C9 C6 C7 C8 -0.6(4) . . . . ?
S2 C6 C7 C8 177.76(18) . . . . ?
C19 C8 C7 C6 -179.7(2) 2_565 . . . ?
C8 C8 C7 C6 0.5(4) 2_565 . . . ?
C7 C6 C9 C19 0.4(4) . . . . ?
S2 C6 C9 C19 -178.0(2) . . . . ?
C6 C9 C19 C8 0.0(4) . . . 2_565 ?
N5 C17 N6 C18 -0.2(5) . . . . ?
C17 N6 C18 C16 -3.2(5) . . . . ?
N5 C16 C18 N6 5.4(5) . . . . ?
