#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/21/2202136.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_2202136
loop_
_publ_author_name
'Masui, Dai'
'Yamaguchi, Motowo'
'Yamagishi, Takamichi'
_publ_section_title
;
 trans(Cl,Namino)-Chloro(dimethyl
 sulfoxide-κS)[tris(2-pyridylmethyl)amine-κ⁴N]ruthenium(II)
 trichlorotris(dimethyl sulfoxide-κS)ruthenate(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m308
_journal_page_last               m309
_journal_paper_doi               10.1107/S1600536803009395
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Ru Cl (C18 H18 N4) (C2 H6 O S)] [Ru Cl3 (C2 H6 O S)3]'
_chemical_formula_moiety
'C20 H24 Cl N4 O Ru S 1+, C6 H18 Cl3 O3 Ru S3 1-'
_chemical_formula_sum            'C26 H42 Cl4 N4 O4 Ru2 S4'
_chemical_formula_weight         946.82
_chemical_name_systematic        ?
_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                114.362(3)
_cell_angle_beta                 96.804(3)
_cell_angle_gamma                105.610(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1817(18)
_cell_length_b                   14.221(2)
_cell_length_c                   14.664(3)
_cell_measurement_reflns_used    965
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.266
_cell_measurement_theta_min      2.985
_cell_volume                     1798.0(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8007
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0.79
_diffrn_standards_interval_time  14
_diffrn_standards_number         8007
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0268
_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)+(0.0351P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                4463
_reflns_number_total             5113
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6241.cif
_cod_data_source_block           I
_cod_original_cell_volume        1798.1(5)
_cod_database_code               2202136
_cod_database_fobs_code          2202136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
Ru1 0.94404(3) 0.26718(2) 0.19393(2) 0.01765(9) Uani d . 1 . . Ru
Ru2 0.64713(3) 0.77621(2) 0.27378(2) 0.02115(9) Uani d . 1 . . Ru
Cl1 0.99931(10) 0.43392(7) 0.17406(7) 0.0280(2) Uani d . 1 . . Cl
Cl2 0.87081(10) 0.89068(7) 0.27084(8) 0.0301(2) Uani d . 1 . . Cl
Cl3 0.57378(10) 0.70663(8) 0.08719(7) 0.0337(2) Uani d . 1 . . Cl
Cl4 0.55015(10) 0.92113(8) 0.29152(8) 0.0347(2) Uani d . 1 . . Cl
S1 0.95539(9) 0.17457(7) 0.03095(7) 0.0219(2) Uani d . 1 . . S
S2 0.43425(10) 0.65979(7) 0.25802(8) 0.0276(2) Uani d . 1 . . S
S3 0.71379(10) 0.86161(7) 0.44985(7) 0.0286(2) Uani d . 1 . . S
S4 0.74849(10) 0.64883(7) 0.25982(7) 0.0251(2) Uani d . 1 . . S
N1 1.1529(3) 0.2938(2) 0.2560(2) 0.0183(6) Uani d . 1 . . N
N2 0.9007(3) 0.3445(2) 0.3380(2) 0.0185(6) Uani d . 1 . . N
N3 0.7268(3) 0.2039(2) 0.1430(2) 0.0217(7) Uani d . 1 . . N
N4 0.9127(3) 0.1408(2) 0.2340(2) 0.0192(6) Uani d . 1 . . N
O1 0.8887(3) 0.05295(18) -0.02215(18) 0.0289(6) Uani d . 1 . . O
O2 0.4046(3) 0.6436(2) 0.3474(2) 0.0371(7) Uani d . 1 . . O
O3 0.7967(3) 0.8213(2) 0.5049(2) 0.0395(7) Uani d . 1 . . O
O4 0.6809(3) 0.5612(2) 0.2865(2) 0.0400(7) Uani d . 1 . . O
C1 1.2675(4) 0.3843(3) 0.2914(3) 0.0224(8) Uani d . 1 . . C
H1 1.2570 0.4473 0.2880 0.027 Uiso calc R 1 . . H
C2 1.4001(4) 0.3905(3) 0.3328(3) 0.0300(9) Uani d . 1 . . C
H2 1.4796 0.4560 0.3566 0.036 Uiso calc R 1 . . H
C3 1.4146(4) 0.3001(3) 0.3388(3) 0.0344(10) Uani d . 1 . . C
H3 1.5048 0.3020 0.3670 0.041 Uiso calc R 1 . . H
C4 1.2976(4) 0.2065(3) 0.3036(3) 0.0289(9) Uani d . 1 . . C
H4 1.3066 0.1436 0.3081 0.035 Uiso calc R 1 . . H
C5 1.1686(4) 0.2041(3) 0.2623(3) 0.0205(8) Uani d . 1 . . C
C6 1.0357(4) 0.1031(3) 0.2176(3) 0.0224(8) Uani d . 1 . . C
H6A 1.0238 0.0581 0.1426 0.027 Uiso calc R 1 . . H
H6B 1.0420 0.0573 0.2525 0.027 Uiso calc R 1 . . H
C7 0.8652(4) 0.4347(3) 0.3703(3) 0.0247(8) Uani d . 1 . . C
H7 0.8818 0.4780 0.3350 0.030 Uiso calc R 1 . . H
C8 0.8056(4) 0.4677(3) 0.4527(3) 0.0278(9) Uani d . 1 . . C
H8 0.7851 0.5338 0.4753 0.033 Uiso calc R 1 . . H
C9 0.7766(4) 0.4028(3) 0.5015(3) 0.0298(9) Uani d . 1 . . C
H9 0.7340 0.4230 0.5576 0.036 Uiso calc R 1 . . H
C10 0.8099(4) 0.3082(3) 0.4679(3) 0.0273(9) Uani d . 1 . . C
H10 0.7912 0.2626 0.5009 0.033 Uiso calc R 1 . . H
C11 0.8710(3) 0.2806(3) 0.3858(3) 0.0204(8) Uani d . 1 . . C
C12 0.9146(4) 0.1819(3) 0.3467(3) 0.0243(8) Uani d . 1 . . C
H12A 0.8496 0.1225 0.3557 0.029 Uiso calc R 1 . . H
H12B 1.0110 0.2012 0.3878 0.029 Uiso calc R 1 . . H
C13 0.6383(4) 0.2505(3) 0.1193(3) 0.0265(9) Uani d . 1 . . C
H13 0.6770 0.3179 0.1170 0.032 Uiso calc R 1 . . H
C14 0.4936(4) 0.2042(3) 0.0981(3) 0.0298(9) Uani d . 1 . . C
H14 0.4337 0.2375 0.0787 0.036 Uiso calc R 1 . . H
C15 0.4375(4) 0.1092(3) 0.1054(3) 0.0295(9) Uani d . 1 . . C
H15 0.3382 0.0767 0.0927 0.035 Uiso calc R 1 . . H
C16 0.5273(4) 0.0610(3) 0.1317(3) 0.0246(8) Uani d . 1 . . C
H16 0.4903 -0.0039 0.1386 0.030 Uiso calc R 1 . . H
C17 0.6703(4) 0.1079(3) 0.1477(3) 0.0209(8) Uani d . 1 . . C
C18 0.7732(4) 0.0544(3) 0.1653(3) 0.0231(8) Uani d . 1 . . C
H18A 0.7354 0.0081 0.1980 0.028 Uiso calc R 1 . . H
H18B 0.7859 0.0063 0.0980 0.028 Uiso calc R 1 . . H
C19 1.1303(4) 0.2057(3) 0.0150(3) 0.0311(9) Uani d . 1 . . C
H19A 1.1841 0.1764 0.0496 0.047 Uiso calc R 1 . . H
H19B 1.1767 0.2858 0.0458 0.047 Uiso calc R 1 . . H
H19C 1.1263 0.1720 -0.0590 0.047 Uiso calc R 1 . . H
C20 0.8780(5) 0.2169(3) -0.0542(3) 0.0407(11) Uani d . 1 . . C
H20A 0.8891 0.1768 -0.1237 0.061 Uiso calc R 1 . . H
H20B 0.9251 0.2963 -0.0283 0.061 Uiso calc R 1 . . H
H20C 0.7773 0.2009 -0.0572 0.061 Uiso calc R 1 . . H
C21 0.3902(4) 0.5250(3) 0.1532(3) 0.0373(10) Uani d . 1 . . C
H21A 0.4479 0.4872 0.1716 0.056 Uiso calc R 1 . . H
H21B 0.4084 0.5308 0.0912 0.056 Uiso calc R 1 . . H
H21C 0.2900 0.4831 0.1391 0.056 Uiso calc R 1 . . H
C22 0.2927(4) 0.6932(4) 0.2111(4) 0.0542(13) Uani d . 1 . . C
H22A 0.2024 0.6380 0.2002 0.081 Uiso calc R 1 . . H
H22B 0.3003 0.6938 0.1453 0.081 Uiso calc R 1 . . H
H22C 0.2976 0.7662 0.2620 0.081 Uiso calc R 1 . . H
C23 0.5703(4) 0.8760(3) 0.5071(3) 0.0373(10) Uani d . 1 . . C
H23A 0.5147 0.8050 0.5015 0.056 Uiso calc R 1 . . H
H23B 0.5100 0.8999 0.4707 0.056 Uiso calc R 1 . . H
H23C 0.6074 0.9310 0.5803 0.056 Uiso calc R 1 . . H
C24 0.8108(5) 1.0056(3) 0.4998(3) 0.0449(11) Uani d . 1 . . C
H24A 0.8408 1.0404 0.5757 0.067 Uiso calc R 1 . . H
H24B 0.7505 1.0402 0.4785 0.067 Uiso calc R 1 . . H
H24C 0.8941 1.0149 0.4725 0.067 Uiso calc R 1 . . H
C25 0.7701(5) 0.5813(3) 0.1329(3) 0.0432(11) Uani d . 1 . . C
H25A 0.8282 0.5363 0.1326 0.065 Uiso calc R 1 . . H
H25B 0.8167 0.6365 0.1124 0.065 Uiso calc R 1 . . H
H25C 0.6773 0.5339 0.0839 0.065 Uiso calc R 1 . . H
C26 0.9288(4) 0.7058(3) 0.3312(3) 0.0351(10) Uani d . 1 . . C
H26A 0.9354 0.7422 0.4056 0.053 Uiso calc R 1 . . H
H26B 0.9822 0.7598 0.3117 0.053 Uiso calc R 1 . . H
H26C 0.9681 0.6468 0.3157 0.053 Uiso calc R 1 . . H
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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_publ_flag
N3 Ru1 N4 82.90(11) y
N3 Ru1 N1 163.45(10) y
N4 Ru1 N1 80.55(10) y
N3 Ru1 N2 82.12(10) y
N4 Ru1 N2 80.75(10) y
N1 Ru1 N2 95.40(10) y
N3 Ru1 S1 89.39(8) y
N4 Ru1 S1 98.48(8) y
N1 Ru1 S1 92.81(7) y
N2 Ru1 S1 171.51(8) y
N3 Ru1 Cl1 101.71(8) y
N4 Ru1 Cl1 171.41(8) y
N1 Ru1 Cl1 94.73(7) y
N2 Ru1 Cl1 92.62(7) y
S1 Ru1 Cl1 88.87(3) y
S2 Ru2 S4 91.39(4) y
S2 Ru2 S3 95.66(4) y
S4 Ru2 S3 93.37(4) y
S2 Ru2 Cl3 86.94(3) y
S4 Ru2 Cl3 93.32(3) y
S3 Ru2 Cl3 172.76(3) y
S2 Ru2 Cl2 173.93(4) y
S4 Ru2 Cl2 87.57(3) y
S3 Ru2 Cl2 90.37(4) y
Cl3 Ru2 Cl2 87.15(3) y
S2 Ru2 Cl4 91.61(4) y
S4 Ru2 Cl4 176.96(3) y
S3 Ru2 Cl4 85.81(3) y
Cl3 Ru2 Cl4 87.37(3) y
Cl2 Ru2 Cl4 89.51(3) y
O1 S1 C19 106.78(15) ?
O1 S1 C20 104.51(17) ?
C19 S1 C20 99.28(19) ?
O1 S1 Ru1 118.17(10) ?
C19 S1 Ru1 113.86(13) ?
C20 S1 Ru1 112.22(14) ?
O2 S2 C22 106.60(19) ?
O2 S2 C21 105.86(16) ?
C22 S2 C21 97.8(2) ?
O2 S2 Ru2 119.96(12) ?
C22 S2 Ru2 111.67(14) ?
C21 S2 Ru2 112.47(13) ?
O3 S3 C23 106.77(17) ?
O3 S3 C24 106.23(19) ?
C23 S3 C24 97.19(19) ?
O3 S3 Ru2 119.97(11) ?
C23 S3 Ru2 113.30(15) ?
C24 S3 Ru2 110.79(14) ?
O4 S4 C26 105.20(17) ?
O4 S4 C25 106.55(18) ?
C26 S4 C25 98.76(19) ?
O4 S4 Ru2 118.54(11) ?
C26 S4 Ru2 114.13(13) ?
C25 S4 Ru2 111.56(14) ?
C1 N1 C5 118.2(3) ?
C1 N1 Ru1 129.5(2) ?
C5 N1 Ru1 112.3(2) ?
C7 N2 C11 118.2(3) ?
C7 N2 Ru1 124.9(2) ?
C11 N2 Ru1 114.5(2) ?
C13 N3 C17 118.3(3) ?
C13 N3 Ru1 128.8(2) ?
C17 N3 Ru1 112.3(2) ?
C6 N4 C18 113.8(2) ?
C6 N4 C12 108.2(3) ?
C18 N4 C12 111.3(2) ?
C6 N4 Ru1 105.68(18) ?
C18 N4 Ru1 106.7(2) ?
C12 N4 Ru1 111.10(19) ?
N1 C1 C2 123.0(3) ?
N1 C1 H1 118.5 ?
C2 C1 H1 118.5 ?
C3 C2 C1 118.4(3) ?
C3 C2 H2 120.8 ?
C1 C2 H2 120.8 ?
C2 C3 C4 119.6(3) ?
C2 C3 H3 120.2 ?
C4 C3 H3 120.2 ?
C5 C4 C3 119.8(3) ?
C5 C4 H4 120.1 ?
C3 C4 H4 120.1 ?
N1 C5 C4 121.1(3) ?
N1 C5 C6 115.5(3) ?
C4 C5 C6 123.3(3) ?
N4 C6 C5 108.1(3) ?
N4 C6 H6A 110.1 ?
C5 C6 H6A 110.1 ?
N4 C6 H6B 110.1 ?
C5 C6 H6B 110.1 ?
H6A C6 H6B 108.4 ?
N2 C7 C8 122.8(3) ?
N2 C7 H7 118.6 ?
C8 C7 H7 118.6 ?
C9 C8 C7 118.7(3) ?
C9 C8 H8 120.7 ?
C7 C8 H8 120.7 ?
C8 C9 C10 119.3(3) ?
C8 C9 H9 120.4 ?
C10 C9 H9 120.4 ?
C11 C10 C9 119.1(3) ?
C11 C10 H10 120.4 ?
C9 C10 H10 120.4 ?
N2 C11 C10 121.8(3) ?
N2 C11 C12 115.4(3) ?
C10 C11 C12 122.7(3) ?
C11 C12 N4 111.2(3) ?
C11 C12 H12A 109.4 ?
N4 C12 H12A 109.4 ?
C11 C12 H12B 109.4 ?
N4 C12 H12B 109.4 ?
H12A C12 H12B 108.0 ?
N3 C13 C14 122.6(3) ?
N3 C13 H13 118.7 ?
C14 C13 H13 118.7 ?
C15 C14 C13 118.9(3) ?
C15 C14 H14 120.6 ?
C13 C14 H14 120.6 ?
C14 C15 C16 119.3(3) ?
C14 C15 H15 120.4 ?
C16 C15 H15 120.4 ?
C17 C16 C15 119.5(3) ?
C17 C16 H16 120.3 ?
C15 C16 H16 120.3 ?
N3 C17 C16 121.4(3) ?
N3 C17 C18 115.9(3) ?
C16 C17 C18 122.7(3) ?
N4 C18 C17 110.1(3) ?
N4 C18 H18A 109.6 ?
C17 C18 H18A 109.6 ?
N4 C18 H18B 109.6 ?
C17 C18 H18B 109.6 ?
H18A C18 H18B 108.2 ?
S1 C19 H19A 109.5 ?
S1 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
S1 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
S1 C20 H20A 109.5 ?
S1 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
S1 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
S2 C21 H21A 109.5 ?
S2 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
S2 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
S2 C22 H22A 109.5 ?
S2 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
S2 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
S3 C23 H23A 109.5 ?
S3 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
S3 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
S3 C24 H24A 109.5 ?
S3 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
S3 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
S4 C25 H25A 109.5 ?
S4 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
S4 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
S4 C26 H26A 109.5 ?
S4 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
S4 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N3 . 2.060(3) y
Ru1 N4 . 2.070(3) y
Ru1 N1 . 2.078(3) y
Ru1 N2 . 2.106(3) y
Ru1 S1 . 2.2385(10) y
Ru1 Cl1 . 2.4321(9) y
Ru2 S2 . 2.2643(10) y
Ru2 S4 . 2.2668(9) y
Ru2 S3 . 2.2707(11) y
Ru2 Cl3 . 2.4307(11) y
Ru2 Cl2 . 2.4341(9) y
Ru2 Cl4 . 2.4503(10) y
S1 O1 . 1.480(2) ?
S1 C19 . 1.784(3) ?
S1 C20 . 1.784(4) ?
S2 O2 . 1.472(2) ?
S2 C22 . 1.783(4) ?
S2 C21 . 1.784(4) ?
S3 O3 . 1.474(3) ?
S3 C23 . 1.786(4) ?
S3 C24 . 1.791(4) ?
S4 O4 . 1.478(2) ?
S4 C26 . 1.780(4) ?
S4 C25 . 1.780(4) ?
N1 C1 . 1.336(4) ?
N1 C5 . 1.366(4) ?
N2 C7 . 1.338(4) ?
N2 C11 . 1.355(4) ?
N3 C13 . 1.344(4) ?
N3 C17 . 1.365(4) ?
N4 C6 . 1.497(4) ?
N4 C18 . 1.497(4) ?
N4 C12 . 1.503(4) ?
C1 C2 . 1.377(5) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.370(5) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.375(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.366(5) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.514(5) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.382(5) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.378(5) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.382(5) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.382(5) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.493(5) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C14 . 1.379(5) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.372(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.388(5) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.373(5) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.507(5) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
