#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:11:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179830 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012624.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_7012624
loop_
_publ_author_name
'Tolis, Evangelos J.'
'Manos, Manolis J.'
'Terzis, Aris'
'Raptopoulou, Catherine P.'
'Kabanos, Themistoklis A.'
_publ_section_title
;
 Mimicking the oxidized glutathione-VIVO2+ speciesAbbreviations used:
 bipy, 2,2'-bipyridine; phen, 1,10-phenanthroline; H3mpg,
 N-(2-mercaptopropionyl)glycine; H2mpgS--S2--, the oxidized-S,S dimer
 of H3mpg (see Scheme 1).
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              775
_journal_paper_doi               10.1039/b212419j
_journal_year                    2003
_chemical_formula_sum            'C33.68 H42.22 N6 O13.43 S2 V2'
_chemical_formula_weight         911.99
_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
_cell_angle_alpha                110.694(8)
_cell_angle_beta                 92.144(9)
_cell_angle_gamma                116.050(8)
_cell_formula_units_Z            2
_cell_length_a                   13.974(4)
_cell_length_b                   12.581(3)
_cell_length_c                   15.157(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      5.3
_cell_volume                     2179.9(10)
_computing_cell_refinement
'Program LEAST (UCLA Cryst.package, C.E.Strouse 1994)'
_computing_data_collection
'Program COLLECT (UCLA Cryst.package, C.E.Strouse 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Cryst.package, C.E.Strouse 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       'theta-2theta 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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6785
_diffrn_reflns_theta_max         23.78
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        -2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            olive-yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      1.37
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             943
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0146(25)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_obs          0.0804
_refine_ls_shift/esd_max         -0.030
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1593P)²+2.5385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2660
_refine_ls_wR_factor_obs         0.2352
_reflns_number_observed          5062
_reflns_number_total             6514
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b212419j.txt
_cod_data_source_block           kav1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1593P)^2^+2.5385P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1593P)^2^+2.5385P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2180(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012624
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
V1 V 0.71516(8) 0.46483(9) 0.18334(7) 0.0646(4) Uani 1 d . .
V2 V 0.77345(8) 0.24788(9) 0.25021(6) 0.0623(3) Uani 1 d . .
O1 O 0.8197(4) 0.5971(4) 0.2541(3) 0.0915(14) Uani 1 d . .
O2 O 0.6652(4) 0.1132(5) 0.2182(3) 0.0914(14) Uani 1 d . .
O3 O 0.7522(3) 0.3264(4) 0.1673(3) 0.0686(10) Uani 1 d . .
O4 O 0.6346(4) 0.4239(5) 0.2850(3) 0.0844(13) Uani 1 d . .
O5 O 0.7283(4) 0.3586(5) 0.3541(3) 0.0829(12) Uani 1 d . .
O6 O 0.7518(3) 0.4414(4) 0.0543(3) 0.0718(10) Uani 1 d . .
O10 O 0.8581(3) 0.1787(3) 0.1629(3) 0.0636(9) Uani 1 d . .
N1 N 0.6296(4) 0.5670(4) 0.1729(3) 0.0699(12) Uani 1 d . .
N2 N 0.5427(4) 0.3152(4) 0.0923(3) 0.0658(12) Uani 1 d . .
N3 N 0.8427(4) 0.2201(4) 0.3646(3) 0.0694(12) Uani 1 d . .
N4 N 0.9507(4) 0.4150(4) 0.3177(3) 0.0621(11) Uani 1 d . .
C1 C 0.6802(6) 0.6968(6) 0.2118(5) 0.087(2) Uani 1 d . .
H1 H 0.7540(6) 0.7426(6) 0.2424(5) 0.115(13) Uiso 1 calc R .
C2 C 0.6269(8) 0.7645(8) 0.2080(7) 0.111(3) Uani 1 d . .
H2 H 0.6641(8) 0.8548(8) 0.2363(7) 0.115(13) Uiso 1 calc R .
C3 C 0.5206(9) 0.6998(10) 0.1631(8) 0.121(3) Uani 1 d . .
H3 H 0.4838(9) 0.7454(10) 0.1611(8) 0.115(13) Uiso 1 calc R .
C4 C 0.4663(6) 0.5672(8) 0.1203(6) 0.097(2) Uani 1 d . .
H4 H 0.3929(6) 0.5219(8) 0.0886(6) 0.115(13) Uiso 1 calc R .
C5 C 0.5227(5) 0.5013(6) 0.1252(4) 0.0726(15) Uani 1 d . .
C6 C 0.4737(5) 0.3592(6) 0.0809(4) 0.0684(14) Uani 1 d . .
C7 C 0.3660(6) 0.2767(7) 0.0304(6) 0.092(2) Uani 1 d . .
H7 H 0.3193(6) 0.3093(7) 0.0237(6) 0.131(15) Uiso 1 calc R .
C8 C 0.3299(7) 0.1463(8) -0.0094(7) 0.107(3) Uani 1 d . .
H8 H 0.2581(7) 0.0889(8) -0.0447(7) 0.131(15) Uiso 1 calc R .
C9 C 0.3994(7) 0.0998(7) 0.0026(6) 0.102(2) Uani 1 d . .
H9 H 0.3755(7) 0.0111(7) -0.0239(6) 0.131(15) Uiso 1 calc R .
C10 C 0.5042(6) 0.1861(6) 0.0541(5) 0.083(2) Uani 1 d . .
H10 H 0.5510(6) 0.1546(6) 0.0633(5) 0.131(15) Uiso 1 calc R .
C11 C 0.7797(7) 0.1260(6) 0.3913(5) 0.090(2) Uani 1 d . .
H11 H 0.7059(7) 0.0739(6) 0.3604(5) 0.102(12) Uiso 1 calc R .
C12 C 0.8208(9) 0.1038(9) 0.4631(6) 0.106(3) Uani 1 d . .
H12 H 0.7751(9) 0.0378(9) 0.4804(6) 0.102(12) Uiso 1 calc R .
C13 C 0.9257(10) 0.1770(11) 0.5074(7) 0.116(3) Uani 1 d . .
H13 H 0.9542(10) 0.1607(11) 0.5546(7) 0.102(12) Uiso 1 calc R .
C14 C 0.9942(7) 0.2789(9) 0.4838(5) 0.095(2) Uani 1 d . .
H14 H 1.0676(7) 0.3325(9) 0.5154(5) 0.102(12) Uiso 1 calc R .
C15 C 0.9476(5) 0.2970(6) 0.4105(4) 0.070(2) Uani 1 d . .
C16 C 1.0103(5) 0.4025(6) 0.3816(4) 0.0649(14) Uani 1 d . .
C17 C 1.1218(6) 0.4874(8) 0.4170(5) 0.091(2) Uani 1 d . .
H17 H 1.1622(6) 0.4793(8) 0.4620(5) 0.099(11) Uiso 1 calc R .
C18 C 1.1715(6) 0.5826(7) 0.3853(6) 0.096(2) Uani 1 d . .
H18 H 1.2462(6) 0.6397(7) 0.4085(6) 0.099(11) Uiso 1 calc R .
C19 C 1.1118(5) 0.5946(6) 0.3194(5) 0.080(2) Uani 1 d . .
H19 H 1.1451(5) 0.6590(6) 0.2969(5) 0.099(11) Uiso 1 calc R .
C20 C 1.0018(5) 0.5098(6) 0.2874(4) 0.0719(15) Uani 1 d . .
H20 H 0.9609(5) 0.5180(6) 0.2429(4) 0.099(11) Uiso 1 calc R .
C21 C 0.6545(5) 0.3872(7) 0.3484(4) 0.079(2) Uani 1 d . .
C22 C 0.5837(7) 0.3777(10) 0.4202(6) 0.107(3) Uani 1 d . .
H22A H 0.5233(36) 0.3883(77) 0.4012(32) 0.184(27) Uiso 1 calc R .
H22B H 0.6260(19) 0.4445(48) 0.4832(12) 0.184(27) Uiso 1 calc R .
H22C H 0.5565(52) 0.2942(30) 0.4222(41) 0.184(27) Uiso 1 calc R .
C23 C 0.7981(4) 0.5169(5) 0.0134(4) 0.0624(13) Uani 1 d . .
O7 O 0.8085(4) 0.6256(4) 0.0357(3) 0.0820(12) Uani 1 d . .
C24 C 0.8428(6) 0.4667(6) -0.0714(5) 0.079(2) Uani 1 d . .
H24A H 0.8140(6) 0.4754(6) -0.1261(5) 0.101(16) Uiso 1 calc R .
H24B H 0.9217(6) 0.5205(6) -0.0548(5) 0.101(16) Uiso 1 calc R .
N5 N 0.8166(5) 0.3317(5) -0.1005(4) 0.0740(13) Uani 1 d . .
HN5 H 0.8563(5) 0.3152(5) -0.0684(4) 0.131(32) Uiso 1 calc R .
C25 C 0.7359(5) 0.2334(6) -0.1732(5) 0.0718(15) Uani 1 d . .
O8 O 0.6792(4) 0.2497(5) -0.2256(4) 0.104(2) Uani 1 d . .
C26 C 0.7204(6) 0.1000(6) -0.1912(5) 0.081(2) Uani 1 d . .
H26 H 0.7573(6) 0.1032(6) -0.1334(5) 0.080(18) Uiso 1 calc R .
C27 C 0.6003(7) 0.0009(8) -0.2179(8) 0.115(3) Uani 1 d . .
H27A H 0.5929(7) -0.0826(17) -0.2291(55) 0.179(27) Uiso 1 calc R .
H27B H 0.5650(15) -0.0035(55) -0.2757(32) 0.179(27) Uiso 1 calc R .
H27C H 0.5668(15) 0.0260(40) -0.1659(24) 0.179(27) Uiso 1 calc R .
S1 S 0.7793(2) 0.0499(2) -0.29311(13) 0.0900(6) Uani 1 d . .
S2 S 0.9424(2) 0.1678(2) -0.24261(14) 0.0882(6) Uani 1 d . .
C28 C 0.9974(9) 0.0859(10) -0.1965(6) 0.105(3) Uani 1 d . .
H28 H 1.0745(9) 0.1508(10) -0.1668(6) 0.239(75) Uiso 1 calc R .
C29 C 1.0015(12) -0.0190(12) -0.2677(8) 0.161(5) Uani 1 d . .
H29A H 1.0267(65) 0.0036(31) -0.3198(29) 0.192(29) Uiso 1 calc R .
H29B H 0.9297(17) -0.0934(26) -0.2920(41) 0.192(29) Uiso 1 calc R .
H29C H 1.0507(50) -0.0391(51) -0.2398(17) 0.192(29) Uiso 1 calc R .
C30 C 0.9498(6) 0.0634(7) -0.1120(5) 0.074(2) Uani 1 d . .
O9 O 0.8645(5) -0.0352(5) -0.1225(4) 0.0952(14) Uani 1 d . .
N6 N 1.0069(5) 0.1557(5) -0.0266(4) 0.0722(13) Uani 1 d . .
HN6 H 1.0659(5) 0.2220(5) -0.0231(4) 0.077(20) Uiso 1 calc R .
C31 C 0.9756(5) 0.1511(6) 0.0608(4) 0.0684(14) Uani 1 d . .
H31A H 1.0411(5) 0.2023(6) 0.1127(4) 0.088(14) Uiso 1 calc R .
H31B H 0.9441(5) 0.0620(6) 0.0538(4) 0.088(14) Uiso 1 calc R .
C32 C 0.8949(4) 0.1992(5) 0.0913(4) 0.0601(13) Uani 1 d . .
O11 O 0.8724(4) 0.2571(5) 0.0495(3) 0.0810(12) Uani 1 d . .
HO3 H 0.7766(76) 0.3199(94) 0.1185(70) 0.133(34) Uiso 1 d . .
OM1 O 0.2899(12) 0.2711(15) 0.2888(11) 0.237(8) Uiso 0.91(2) d P .
CM1 C 0.3034(14) 0.3674(18) 0.2658(13) 0.183(7) Uiso 0.91(2) d P .
OM2 O 0.7524(14) 0.7659(17) 0.4769(13) 0.252(10) Uiso 0.78(3) d P .
CM2 C 0.7545(15) 0.6894(18) 0.5330(14) 0.168(8) Uiso 0.78(3) d P .
OW1 O 0.4803(21) 0.8278(26) 0.4253(19) 0.188(9) Uiso 0.41(2) d P .
OW2 O 0.5071(25) 0.9030(31) 0.3960(22) 0.183(10) Uiso 0.34(2) d P .
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'
V V 0.3005 0.5294 '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
O1 V1 O3 106.1(2) . . ?
O1 V1 O6 102.3(2) . . ?
O3 V1 O6 82.3(2) . . ?
O1 V1 O4 98.0(2) . . ?
O3 V1 O4 89.1(2) . . ?
O6 V1 O4 159.5(2) . . ?
O1 V1 N1 91.1(2) . . ?
O3 V1 N1 162.8(2) . . ?
O6 V1 N1 94.5(2) . . ?
O4 V1 N1 88.2(2) . . ?
O1 V1 N2 162.8(2) . . ?
O3 V1 N2 90.7(2) . . ?
O6 V1 N2 83.2(2) . . ?
O4 V1 N2 78.3(2) . . ?
N1 V1 N2 72.1(2) . . ?
O2 V2 O3 105.9(2) . . ?
O2 V2 O10 96.5(2) . . ?
O3 V2 O10 90.9(2) . . ?
O2 V2 O5 98.1(2) . . ?
O3 V2 O5 88.6(2) . . ?
O10 V2 O5 164.9(2) . . ?
O2 V2 N3 92.2(2) . . ?
O3 V2 N3 161.8(2) . . ?
O10 V2 N3 89.4(2) . . ?
O5 V2 N3 86.5(2) . . ?
O2 V2 N4 162.9(2) . . ?
O3 V2 N4 90.5(2) . . ?
O10 V2 N4 78.0(2) . . ?
O5 V2 N4 87.0(2) . . ?
N3 V2 N4 71.7(2) . . ?
V2 O3 V1 134.9(2) . . ?
C21 O4 V1 131.1(4) . . ?
C21 O5 V2 130.8(4) . . ?
C23 O6 V1 134.9(4) . . ?
C32 O10 V2 132.2(3) . . ?
C1 N1 C5 118.3(5) . . ?
C1 N1 V1 121.0(4) . . ?
C5 N1 V1 120.8(4) . . ?
C6 N2 C10 118.1(5) . . ?
C6 N2 V1 117.3(4) . . ?
C10 N2 V1 124.5(4) . . ?
C15 N3 C11 119.0(6) . . ?
C15 N3 V2 120.9(4) . . ?
C11 N3 V2 120.1(5) . . ?
C20 N4 C16 118.7(5) . . ?
C20 N4 V2 124.9(4) . . ?
C16 N4 V2 115.6(4) . . ?
N1 C1 C2 122.2(7) . . ?
C3 C2 C1 119.6(7) . . ?
C2 C3 C4 120.2(8) . . ?
C3 C4 C5 118.8(8) . . ?
N1 C5 C4 120.9(6) . . ?
N1 C5 C6 115.3(5) . . ?
C4 C5 C6 123.8(6) . . ?
N2 C6 C7 122.2(6) . . ?
N2 C6 C5 114.4(5) . . ?
C7 C6 C5 123.4(6) . . ?
C8 C7 C6 118.4(7) . . ?
C7 C8 C9 120.0(7) . . ?
C10 C9 C8 118.7(7) . . ?
N2 C10 C9 122.6(7) . . ?
N3 C11 C12 122.0(8) . . ?
C13 C12 C11 119.5(8) . . ?
C12 C13 C14 120.5(8) . . ?
C15 C14 C13 117.3(8) . . ?
N3 C15 C14 121.6(7) . . ?
N3 C15 C16 116.2(5) . . ?
C14 C15 C16 122.2(7) . . ?
N4 C16 C17 120.7(6) . . ?
N4 C16 C15 114.7(5) . . ?
C17 C16 C15 124.5(6) . . ?
C18 C17 C16 119.5(6) . . ?
C17 C18 C19 120.1(6) . . ?
C18 C19 C20 118.5(6) . . ?
N4 C20 C19 122.5(6) . . ?
O5 C21 O4 124.2(6) . . ?
O5 C21 C22 118.2(7) . . ?
O4 C21 C22 117.6(6) . . ?
O7 C23 O6 126.1(5) . . ?
O7 C23 C24 117.2(5) . . ?
O6 C23 C24 116.7(5) . . ?
N5 C24 C23 114.2(5) . . ?
C25 N5 C24 123.9(6) . . ?
O8 C25 N5 121.8(6) . . ?
O8 C25 C26 122.0(6) . . ?
N5 C25 C26 116.1(6) . . ?
C25 C26 C27 111.3(6) . . ?
C25 C26 S1 108.4(4) . . ?
C27 C26 S1 107.7(5) . . ?
C26 S1 S2 104.8(2) . . ?
C28 S2 S1 107.7(4) . . ?
C29 C28 C30 116.8(8) . . ?
C29 C28 S2 115.1(7) . . ?
C30 C28 S2 110.9(5) . . ?
O9 C30 N6 122.1(6) . . ?
O9 C30 C28 123.1(7) . . ?
N6 C30 C28 114.8(7) . . ?
C30 N6 C31 122.8(6) . . ?
N6 C31 C32 116.1(5) . . ?
O11 C32 O10 125.6(5) . . ?
O11 C32 C31 120.1(5) . . ?
O10 C32 C31 114.3(5) . . ?
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
V1 O1 1.593(4) . ?
V1 O3 1.966(4) . ?
V1 O6 1.994(4) . ?
V1 O4 2.021(5) . ?
V1 N1 2.141(5) . ?
V1 N2 2.278(5) . ?
V2 O2 1.584(4) . ?
V2 O3 1.936(4) . ?
V2 O10 2.029(4) . ?
V2 O5 2.029(4) . ?
V2 N3 2.160(5) . ?
V2 N4 2.306(5) . ?
O4 C21 1.273(8) . ?
O5 C21 1.241(8) . ?
O6 C23 1.269(7) . ?
O10 C32 1.278(7) . ?
N1 C1 1.338(8) . ?
N1 C5 1.360(8) . ?
N2 C6 1.338(7) . ?
N2 C10 1.343(7) . ?
N3 C15 1.331(8) . ?
N3 C11 1.338(8) . ?
N4 C20 1.345(7) . ?
N4 C16 1.348(7) . ?
C1 C2 1.368(11) . ?
C2 C3 1.343(12) . ?
C3 C4 1.366(12) . ?
C4 C5 1.388(9) . ?
C5 C6 1.469(8) . ?
C6 C7 1.381(9) . ?
C7 C8 1.364(11) . ?
C8 C9 1.372(12) . ?
C9 C10 1.360(10) . ?
C11 C12 1.379(11) . ?
C12 C13 1.324(13) . ?
C13 C14 1.400(12) . ?
C14 C15 1.400(9) . ?
C15 C16 1.463(9) . ?
C16 C17 1.388(9) . ?
C17 C18 1.359(11) . ?
C18 C19 1.369(10) . ?
C19 C20 1.369(9) . ?
C21 C22 1.499(9) . ?
C23 O7 1.225(6) . ?
C23 C24 1.507(8) . ?
C24 N5 1.459(8) . ?
N5 C25 1.317(8) . ?
C25 O8 1.229(7) . ?
C25 C26 1.513(9) . ?
C26 C27 1.513(10) . ?
C26 S1 1.823(7) . ?
S1 S2 2.019(3) . ?
S2 C28 1.819(7) . ?
C28 C29 1.405(12) . ?
C28 C30 1.522(9) . ?
C30 O9 1.239(8) . ?
C30 N6 1.306(8) . ?
N6 C31 1.424(7) . ?
C31 C32 1.515(8) . ?
C32 O11 1.242(6) . ?
OM1 CM1 1.31(2) . ?
OM2 CM2 1.50(2) . ?
OW1 OW2 1.11(3) . ?
