#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/72/4307251.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_4307251
loop_
_publ_author_name
'Elaine Phuay Leng Tay'
'Seah Ling Kuan'
'Weng Kee Leong'
'Lai Yoong Goh'
_publ_section_title
;
Synthetic and X-ray Structural and Reactivity Studies of Cp*RuIV Complexes
Containing Bidentate Dithiocarbonate, Xanthate, Carbonate, and Phosphinate
Ligands (Cp* = η5-C5Me5)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1440
_journal_page_last               1450
_journal_paper_doi               10.1021/ic061781t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C34 H41.5 Cl2 N2.5 O0.5 P Ru S2'
_chemical_formula_weight         760.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 123.4560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.7047(5)
_cell_length_b                   17.9199(4)
_cell_length_c                   20.3108(4)
_cell_measurement_reflns_used    5725
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.27
_cell_volume                     7198.2(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27578
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.9267
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.849
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0875P)²+27.8100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                5970
_reflns_number_total             7345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061781tsi20060920_065925_07.cif
_cod_data_source_block           et15
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C34 H41.50 Cl2 N2.50 O0.50 P Ru S2'
_cod_database_code               4307251
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Ru1 Ru 0.201679(18) 0.33911(2) 0.74110(2) 0.02650(14) Uani 1 1 d . . .
P1 P 0.22314(6) 0.30694(7) 0.64229(7) 0.0295(3) Uani 1 1 d . . .
S2 S 0.31986(6) 0.31219(6) 0.82874(7) 0.0294(3) Uani 1 1 d . . .
S3 S 0.25934(6) 0.44866(6) 0.81348(7) 0.0314(3) Uani 1 1 d . . .
Cl4 Cl 0.13797(6) 0.43634(7) 0.64719(7) 0.0400(3) Uani 1 1 d . . .
N1 N 0.38634(19) 0.4212(2) 0.9362(2) 0.0302(8) Uani 1 1 d . . .
C1 C 0.3321(2) 0.3980(2) 0.8710(3) 0.0268(9) Uani 1 1 d . . .
C2 C 0.4460(2) 0.3741(3) 0.9812(3) 0.0389(12) Uani 1 1 d . . .
H2A H 0.4338 0.3221 0.9643 0.058 Uiso 1 1 calc R . .
H2B H 0.4637 0.3780 1.0376 0.058 Uiso 1 1 calc R . .
H2C H 0.4807 0.3904 0.9722 0.058 Uiso 1 1 calc R . .
C3 C 0.3925(3) 0.4982(3) 0.9626(3) 0.0421(12) Uani 1 1 d . . .
H3A H 0.4092 0.5294 0.9372 0.063 Uiso 1 1 calc R . .
H3B H 0.4243 0.5006 1.0200 0.063 Uiso 1 1 calc R . .
H3C H 0.3482 0.5165 0.9484 0.063 Uiso 1 1 calc R . .
C11 C 0.1508(3) 0.2671(3) 0.5516(3) 0.0349(11) Uani 1 1 d . . .
C12 C 0.1545(3) 0.1969(3) 0.5239(3) 0.0414(12) Uani 1 1 d . . .
H12 H 0.1954 0.1691 0.5520 0.050 Uiso 1 1 calc R . .
C13 C 0.0987(3) 0.1678(3) 0.4557(3) 0.0485(14) Uani 1 1 d . . .
H13 H 0.1011 0.1196 0.4380 0.058 Uiso 1 1 calc R . .
C14 C 0.0395(3) 0.2087(4) 0.4134(3) 0.0527(16) Uani 1 1 d . . .
H14 H 0.0015 0.1888 0.3664 0.063 Uiso 1 1 calc R . .
C15 C 0.0359(3) 0.2784(4) 0.4395(3) 0.0534(15) Uani 1 1 d . . .
H15 H -0.0046 0.3066 0.4104 0.064 Uiso 1 1 calc R . .
C16 C 0.0907(3) 0.3070(3) 0.5073(3) 0.0457(13) Uani 1 1 d . . .
H16 H 0.0877 0.3552 0.5246 0.055 Uiso 1 1 calc R . .
C21 C 0.2495(2) 0.3846(3) 0.6066(3) 0.0317(10) Uani 1 1 d . . .
C22 C 0.2983(3) 0.4343(3) 0.6619(3) 0.0371(11) Uani 1 1 d . . .
H22 H 0.3157 0.4285 0.7164 0.045 Uiso 1 1 calc R . .
C23 C 0.3210(3) 0.4915(3) 0.6373(3) 0.0405(12) Uani 1 1 d . . .
H23 H 0.3542 0.5251 0.6752 0.049 Uiso 1 1 calc R . .
C24 C 0.2964(3) 0.5010(3) 0.5586(3) 0.0392(12) Uani 1 1 d . . .
H24 H 0.3125 0.5407 0.5422 0.047 Uiso 1 1 calc R . .
C25 C 0.2486(3) 0.4527(3) 0.5041(3) 0.0426(12) Uani 1 1 d . . .
H25 H 0.2313 0.4592 0.4497 0.051 Uiso 1 1 calc R . .
C26 C 0.2252(3) 0.3937(3) 0.5280(3) 0.0366(11) Uani 1 1 d . . .
H26 H 0.1924 0.3601 0.4900 0.044 Uiso 1 1 calc R . .
C31 C 0.2905(2) 0.2378(3) 0.6735(3) 0.0317(10) Uani 1 1 d . . .
C32 C 0.2925(3) 0.1755(3) 0.7153(3) 0.0389(12) Uani 1 1 d . . .
H32 H 0.2584 0.1685 0.7257 0.047 Uiso 1 1 calc R . .
C33 C 0.3441(3) 0.1231(3) 0.7420(3) 0.0436(13) Uani 1 1 d . . .
H33 H 0.3450 0.0805 0.7704 0.052 Uiso 1 1 calc R . .
C34 C 0.3932(3) 0.1329(3) 0.7276(3) 0.0473(13) Uani 1 1 d . . .
H34 H 0.4291 0.0980 0.7472 0.057 Uiso 1 1 calc R . .
C35 C 0.3906(3) 0.1942(3) 0.6839(4) 0.0540(15) Uani 1 1 d . . .
H35 H 0.4239 0.1999 0.6721 0.065 Uiso 1 1 calc R . .
C36 C 0.3399(3) 0.2465(3) 0.6577(3) 0.0414(12) Uani 1 1 d . . .
H36 H 0.3390 0.2886 0.6288 0.050 Uiso 1 1 calc R . .
C51 C 0.1363(3) 0.2347(3) 0.7240(3) 0.0392(12) Uani 1 1 d . . .
C52 C 0.1910(3) 0.2386(3) 0.8046(3) 0.0360(11) Uani 1 1 d . . .
C53 C 0.1853(3) 0.3086(3) 0.8362(3) 0.0352(11) Uani 1 1 d . . .
C54 C 0.1275(3) 0.3463(3) 0.7752(3) 0.0382(12) Uani 1 1 d . . .
C55 C 0.0971(3) 0.2995(3) 0.7059(3) 0.0408(12) Uani 1 1 d . . .
C56 C 0.1153(3) 0.1676(3) 0.6719(4) 0.0572(17) Uani 1 1 d . . .
H56A H 0.1549 0.1359 0.6893 0.086 Uiso 1 1 calc R . .
H56B H 0.0961 0.1834 0.6173 0.086 Uiso 1 1 calc R . .
H56C H 0.0814 0.1394 0.6750 0.086 Uiso 1 1 calc R . .
C57 C 0.2386(3) 0.1788(3) 0.8539(4) 0.0497(15) Uani 1 1 d . . .
H57A H 0.2237 0.1559 0.8858 0.075 Uiso 1 1 calc R . .
H57B H 0.2839 0.1999 0.8888 0.075 Uiso 1 1 calc R . .
H57C H 0.2396 0.1408 0.8199 0.075 Uiso 1 1 calc R . .
C58 C 0.2267(3) 0.3301(3) 0.9205(3) 0.0461(13) Uani 1 1 d . . .
H58A H 0.2229 0.3840 0.9254 0.069 Uiso 1 1 calc R . .
H58B H 0.2741 0.3171 0.9428 0.069 Uiso 1 1 calc R . .
H58C H 0.2105 0.3035 0.9492 0.069 Uiso 1 1 calc R . .
C59 C 0.0988(3) 0.4167(3) 0.7851(4) 0.0514(14) Uani 1 1 d . . .
H59A H 0.0686 0.4044 0.8025 0.077 Uiso 1 1 calc R . .
H59B H 0.0732 0.4433 0.7347 0.077 Uiso 1 1 calc R . .
H59C H 0.1357 0.4485 0.8248 0.077 Uiso 1 1 calc R . .
C60 C 0.0297(3) 0.3123(4) 0.6315(4) 0.0602(17) Uani 1 1 d . . .
H60A H 0.0306 0.2942 0.5865 0.090 Uiso 1 1 calc R . .
H60B H 0.0194 0.3658 0.6252 0.090 Uiso 1 1 calc R . .
H60C H -0.0050 0.2853 0.6339 0.090 Uiso 1 1 calc R . .
N1S N 0.0393(4) 0.4715(4) 0.3916(5) 0.102(3) Uani 1 1 d . . .
C1S C 0.0722(4) 0.5114(4) 0.4414(5) 0.070(2) Uani 1 1 d . . .
C3S C 0.1154(4) 0.5659(5) 0.5045(5) 0.084(2) Uani 1 1 d . . .
H3S1 H 0.1614 0.5462 0.5377 0.126 Uiso 1 1 calc R . .
H3S2 H 0.0970 0.5745 0.5368 0.126 Uiso 1 1 calc R . .
H3S3 H 0.1161 0.6131 0.4806 0.126 Uiso 1 1 calc R . .
O1 O 0.0000 0.0939(6) 0.7500 0.169(7) Uani 1 2 d SD A 1
H1 H 0.028(3) 0.117(4) 0.790(3) 0.050 Uiso 1 1 d D B 1
Cl51 Cl 0.1090(2) 0.1921(3) 0.8981(2) 0.0359(7) Uani 0.37 1 d P C -3
Cl52 Cl 0.0906(2) 0.1688(3) 0.8669(2) 0.0359(7) Uani 0.37 1 d P D -4
Cl6 Cl 0.53902(12) 0.50836(14) 1.15484(13) 0.0236(5) Uani 0.26 1 d P E -1
N2S N 0.53902(12) 0.50836(14) 1.15484(13) 0.0236(5) Uani 0.50 1 d PDU F -2
C2S C 0.5348(5) 0.5501(5) 1.1902(5) 0.039(2) Uani 0.50 1 d PDU F -2
C4S C 0.5219(8) 0.5928(6) 1.2464(7) 0.055(3) Uani 0.50 1 d PDU F -2
H4S1 H 0.4792 0.6203 1.2156 0.083 Uiso 0.50 1 calc PR F -2
H4S2 H 0.5590 0.6281 1.2780 0.083 Uiso 0.50 1 calc PR F -2
H4S3 H 0.5194 0.5574 1.2815 0.083 Uiso 0.50 1 calc PR F -2
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'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C54 Ru1 C53 36.92(19) . . ?
C54 Ru1 C55 37.38(19) . . ?
C53 Ru1 C55 61.23(19) . . ?
C54 Ru1 C52 61.40(18) . . ?
C53 Ru1 C52 37.13(18) . . ?
C55 Ru1 C52 59.84(19) . . ?
C54 Ru1 C51 61.08(18) . . ?
C53 Ru1 C51 60.94(18) . . ?
C55 Ru1 C51 35.41(19) . . ?
C52 Ru1 C51 35.70(19) . . ?
C54 Ru1 S3 92.49(14) . . ?
C53 Ru1 S3 88.99(13) . . ?
C55 Ru1 S3 127.20(14) . . ?
C52 Ru1 S3 120.06(13) . . ?
C51 Ru1 S3 149.56(13) . . ?
C54 Ru1 P1 147.71(15) . . ?
C53 Ru1 P1 151.88(13) . . ?
C55 Ru1 P1 111.00(14) . . ?
C52 Ru1 P1 114.78(13) . . ?
C51 Ru1 P1 96.51(13) . . ?
S3 Ru1 P1 113.62(4) . . ?
C54 Ru1 S2 125.57(15) . . ?
C53 Ru1 S2 89.89(14) . . ?
C55 Ru1 S2 142.45(15) . . ?
C52 Ru1 S2 82.62(13) . . ?
C51 Ru1 S2 110.98(14) . . ?
S3 Ru1 S2 70.70(4) . . ?
P1 Ru1 S2 82.69(4) . . ?
C54 Ru1 Cl4 86.94(15) . . ?
C53 Ru1 Cl4 121.99(14) . . ?
C55 Ru1 Cl4 82.99(15) . . ?
C52 Ru1 Cl4 142.57(13) . . ?
C51 Ru1 Cl4 112.85(14) . . ?
S3 Ru1 Cl4 77.76(4) . . ?
P1 Ru1 Cl4 80.82(4) . . ?
S2 Ru1 Cl4 134.47(5) . . ?
C21 P1 C11 103.5(2) . . ?
C21 P1 C31 103.2(2) . . ?
C11 P1 C31 103.7(2) . . ?
C21 P1 Ru1 115.14(16) . . ?
C11 P1 Ru1 114.97(17) . . ?
C31 P1 Ru1 114.78(15) . . ?
C1 S2 Ru1 89.82(15) . . ?
C1 S3 Ru1 90.22(16) . . ?
C1 N1 C2 121.7(4) . . ?
C1 N1 C3 121.1(4) . . ?
C2 N1 C3 116.8(4) . . ?
N1 C1 S2 126.6(4) . . ?
N1 C1 S3 125.6(4) . . ?
S2 C1 S3 107.8(2) . . ?
C16 C11 C12 118.1(5) . . ?
C16 C11 P1 120.4(4) . . ?
C12 C11 P1 121.5(4) . . ?
C13 C12 C11 120.2(5) . . ?
C14 C13 C12 120.3(5) . . ?
C15 C14 C13 119.8(5) . . ?
C16 C15 C14 120.1(6) . . ?
C15 C16 C11 121.5(6) . . ?
C26 C21 C22 119.2(4) . . ?
C26 C21 P1 122.2(4) . . ?
C22 C21 P1 118.6(4) . . ?
C23 C22 C21 120.0(5) . . ?
C22 C23 C24 120.9(5) . . ?
C25 C24 C23 119.5(5) . . ?
C24 C25 C26 120.4(5) . . ?
C21 C26 C25 120.0(5) . . ?
C36 C31 C32 119.0(5) . . ?
C36 C31 P1 122.0(4) . . ?
C32 C31 P1 119.0(4) . . ?
C31 C32 C33 120.5(5) . . ?
C34 C33 C32 120.1(5) . . ?
C33 C34 C35 119.9(5) . . ?
C36 C35 C34 120.4(5) . . ?
C35 C36 C31 120.2(5) . . ?
C55 C51 C52 108.3(4) . . ?
C55 C51 C56 124.5(5) . . ?
C52 C51 C56 126.1(5) . . ?
C55 C51 Ru1 70.4(3) . . ?
C52 C51 Ru1 71.3(3) . . ?
C56 C51 Ru1 133.3(4) . . ?
C51 C52 C53 107.6(5) . . ?
C51 C52 C57 128.1(5) . . ?
C53 C52 C57 123.4(5) . . ?
C51 C52 Ru1 73.0(3) . . ?
C53 C52 Ru1 68.8(3) . . ?
C57 C52 Ru1 131.9(3) . . ?
C54 C53 C52 107.9(4) . . ?
C54 C53 C58 126.4(5) . . ?
C52 C53 C58 125.0(5) . . ?
C54 C53 Ru1 70.9(3) . . ?
C52 C53 Ru1 74.1(3) . . ?
C58 C53 Ru1 127.9(4) . . ?
C53 C54 C55 107.4(5) . . ?
C53 C54 C59 125.3(5) . . ?
C55 C54 C59 126.8(5) . . ?
C53 C54 Ru1 72.2(3) . . ?
C55 C54 Ru1 73.6(3) . . ?
C59 C54 Ru1 125.9(4) . . ?
C51 C55 C54 108.7(5) . . ?
C51 C55 C60 125.2(5) . . ?
C54 C55 C60 125.4(5) . . ?
C51 C55 Ru1 74.2(3) . . ?
C54 C55 Ru1 69.0(3) . . ?
C60 C55 Ru1 129.8(4) . . ?
N1S C1S C3S 177.7(9) . . ?
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
Ru1 C54 2.221(5) . ?
Ru1 C53 2.238(5) . ?
Ru1 C55 2.282(5) . ?
Ru1 C52 2.309(5) . ?
Ru1 C51 2.330(5) . ?
Ru1 S3 2.3807(12) . ?
Ru1 P1 2.3968(13) . ?
Ru1 S2 2.3981(12) . ?
Ru1 Cl4 2.4039(12) . ?
P1 C21 1.830(5) . ?
P1 C11 1.834(5) . ?
P1 C31 1.836(5) . ?
S2 C1 1.707(5) . ?
S3 C1 1.714(5) . ?
N1 C1 1.304(6) . ?
N1 C2 1.457(6) . ?
N1 C3 1.460(6) . ?
C11 C16 1.391(8) . ?
C11 C12 1.400(7) . ?
C12 C13 1.385(7) . ?
C13 C14 1.384(9) . ?
C14 C15 1.377(9) . ?
C15 C16 1.370(8) . ?
C21 C26 1.376(7) . ?
C21 C22 1.400(7) . ?
C22 C23 1.374(7) . ?
C23 C24 1.378(7) . ?
C24 C25 1.369(8) . ?
C25 C26 1.400(7) . ?
C31 C36 1.385(7) . ?
C31 C32 1.387(7) . ?
C32 C33 1.393(7) . ?
C33 C34 1.358(8) . ?
C34 C35 1.391(8) . ?
C35 C36 1.378(8) . ?
C51 C55 1.403(8) . ?
C51 C52 1.422(8) . ?
C51 C56 1.495(7) . ?
C52 C53 1.449(7) . ?
C52 C57 1.476(8) . ?
C53 C54 1.412(7) . ?
C53 C58 1.481(7) . ?
C54 C55 1.444(7) . ?
C54 C59 1.499(7) . ?
C55 C60 1.492(8) . ?
N1S C1S 1.127(10) . ?
C1S C3S 1.483(11) . ?
C2S C4S 1.539(8) . ?
