#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002399.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_7002399
loop_
_publ_author_name
'Bowmaker, Graham A.'
'Chaichit, Narongsak'
'Hanna, John V.'
'Pakawatchai, Chaveng'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Spectroscopy and structures of two complete families, one mononuclear,
 the other binuclear, of 1 : 2 CuX : dptu
 stoichiometry (X = Cl, Br, I; ‘dptu’ =
 N,N′-diphenylthiourea)
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8308
_journal_page_last               8316
_journal_paper_doi               10.1039/b909167j
_journal_year                    2009
_chemical_formula_moiety
'C26 H24 Cu N4 S2, .25(C7 H5 N S),.5(O4 S),0.5(H2 O)'
_chemical_formula_sum            'C27.75 H26.25 Cu N4.25 O2.5 S2.75'
_chemical_formula_weight         610.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-09-08T21:20:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3670(10)
_cell_length_b                   24.495(2)
_cell_length_c                   13.2920(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      2.44
_cell_volume                     5654.5(7)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .0292
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65458
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  .892
_exptl_absorpt_correction_T_min  .753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7472
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0539P)²+2.3889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                5929
_reflns_number_total             7472
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b909167j.txt
_cod_data_source_block           cusodp
_cod_original_sg_symbol_Hall     '-p 2ac 2n'
_cod_original_formula_sum        'C27.75 H26.25 Cu N4.25 O2.50 S2.75'
_cod_database_code               7002399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
Cu Cu 0.732730(14) 0.510604(9) 0.701938(18) 0.03277(8) Uani 1 1 d . . .
S1 S 0.63503(3) 0.559394(18) 0.65149(4) 0.03185(11) Uani 1 1 d . . .
S2 S 0.82620(3) 0.451422(17) 0.70567(3) 0.03052(11) Uani 1 1 d . . .
N1 N 0.63388(8) 0.64299(6) 0.52271(12) 0.0289(3) Uani 1 1 d . . .
H1 H 0.6549 0.6737 0.5023 0.035 Uiso 1 1 calc R . .
N2 N 0.74838(8) 0.62956(6) 0.59842(11) 0.0255(3) Uani 1 1 d . . .
H2 H 0.7649 0.6537 0.5545 0.031 Uiso 1 1 calc R . .
N3 N 0.73021(9) 0.39199(6) 0.82309(12) 0.0295(3) Uani 1 1 d . . .
H3 H 0.7165 0.3596 0.8455 0.035 Uiso 1 1 calc R . .
N4 N 0.82064(9) 0.34494(6) 0.73597(13) 0.0348(4) Uani 1 1 d . . .
H4 H 0.8117 0.3171 0.7761 0.042 Uiso 1 1 calc R A 1
C1 C 0.67526(10) 0.61303(6) 0.58796(13) 0.0247(3) Uani 1 1 d . . .
C11 C 0.55974(10) 0.63045(7) 0.48300(14) 0.0286(4) Uani 1 1 d . . .
C12 C 0.50477(13) 0.67069(9) 0.4831(2) 0.0598(7) Uani 1 1 d . . .
H12 H 0.5158 0.7053 0.512 0.072 Uiso 1 1 calc R . .
C13 C 0.43268(14) 0.66066(12) 0.4409(2) 0.0646(8) Uani 1 1 d . . .
H13 H 0.395 0.6888 0.4399 0.078 Uiso 1 1 calc R . .
C14 C 0.41584(12) 0.61108(11) 0.40118(16) 0.0478(5) Uani 1 1 d . . .
H14 H 0.3665 0.6043 0.373 0.057 Uiso 1 1 calc R . .
C15 C 0.47040(13) 0.57098(10) 0.40196(16) 0.0465(5) Uani 1 1 d . . .
H15 H 0.4586 0.5362 0.3745 0.056 Uiso 1 1 calc R . .
C16 C 0.54283(12) 0.58031(8) 0.44225(14) 0.0361(4) Uani 1 1 d . . .
H16 H 0.5805 0.5522 0.4417 0.043 Uiso 1 1 calc R . .
C2 C 0.78928(10) 0.39332(7) 0.75847(13) 0.0262(3) Uani 1 1 d . B .
C21 C 0.80227(10) 0.61241(6) 0.67258(13) 0.0253(3) Uani 1 1 d . . .
C22 C 0.87641(10) 0.59960(7) 0.64237(14) 0.0317(4) Uani 1 1 d . . .
H22 H 0.8891 0.5993 0.5728 0.038 Uiso 1 1 calc R . .
C23 C 0.93214(11) 0.58723(8) 0.71336(16) 0.0376(4) Uani 1 1 d . . .
H23 H 0.9833 0.5794 0.6926 0.045 Uiso 1 1 calc R . .
C24 C 0.91328(12) 0.58622(9) 0.81478(16) 0.0407(5) Uani 1 1 d . . .
H24 H 0.9513 0.5772 0.8634 0.049 Uiso 1 1 calc R . .
C25 C 0.83947(12) 0.59827(9) 0.84465(15) 0.0387(4) Uani 1 1 d . . .
H25 H 0.8266 0.5972 0.9141 0.046 Uiso 1 1 calc R . .
C26 C 0.78335(11) 0.61202(8) 0.77454(14) 0.0324(4) Uani 1 1 d . . .
H26 H 0.7327 0.621 0.7958 0.039 Uiso 1 1 calc R . .
C31 C 0.68714(10) 0.43748(7) 0.85947(12) 0.0267(3) Uani 1 1 d . . .
C32 C 0.72218(11) 0.48024(8) 0.91113(14) 0.0312(4) Uani 1 1 d . . .
H32 H 0.7764 0.4806 0.9209 0.037 Uiso 1 1 calc R . .
C33 C 0.67688(13) 0.52239(8) 0.94807(14) 0.0371(4) Uani 1 1 d . . .
H33 H 0.7006 0.552 0.9822 0.045 Uiso 1 1 calc R . .
C34 C 0.59804(13) 0.52189(8) 0.93591(15) 0.0393(5) Uani 1 1 d . . .
H34 H 0.5677 0.551 0.9617 0.047 Uiso 1 1 calc R . .
C35 C 0.56323(12) 0.47896(8) 0.88602(15) 0.0377(4) Uani 1 1 d . . .
H35 H 0.5089 0.4784 0.8781 0.045 Uiso 1 1 calc R . .
C36 C 0.60762(11) 0.43673(8) 0.84750(14) 0.0319(4) Uani 1 1 d . . .
H36 H 0.5837 0.4073 0.813 0.038 Uiso 1 1 calc R . .
C41 C 0.8677(8) 0.3368(7) 0.6500(15) 0.031(2) Uani 0.5 1 d P B 1
C42 C 0.8402(4) 0.3356(4) 0.5530(8) 0.052(2) Uani 0.5 1 d P B 1
H42 H 0.7866 0.3404 0.5415 0.062 Uiso 0.5 1 calc PR B 1
C43 C 0.8889(5) 0.3276(3) 0.4712(5) 0.069(2) Uani 0.5 1 d P B 1
H43 H 0.8686 0.326 0.4049 0.082 Uiso 0.5 1 calc PR B 1
C44 C 0.9667(6) 0.3222(3) 0.4871(8) 0.061(2) Uani 0.5 1 d P B 1
H44 H 1 0.3161 0.4315 0.073 Uiso 0.5 1 calc PR B 1
C45 C 0.9957(5) 0.3253(4) 0.5786(8) 0.062(3) Uani 0.5 1 d P B 1
H45 H 1.0499 0.3226 0.5877 0.074 Uiso 0.5 1 calc PR B 1
C46 C 0.9478(5) 0.3325(3) 0.6630(5) 0.0484(15) Uani 0.5 1 d P B 1
H46 H 0.9696 0.3345 0.7285 0.058 Uiso 0.5 1 calc PR B 1
C41' C 0.8864(7) 0.3371(7) 0.6675(14) 0.030(2) Uani 0.5 1 d P B 2
C42' C 0.8704(4) 0.3398(3) 0.5680(8) 0.0437(16) Uani 0.5 1 d P B 2
H42' H 0.8202 0.3487 0.545 0.052 Uiso 0.5 1 calc PR B 2
C43' C 0.9301(6) 0.3292(3) 0.4997(6) 0.0535(19) Uani 0.5 1 d P B 2
H43' H 0.9214 0.3319 0.4293 0.064 Uiso 0.5 1 calc PR B 2
C44' C 1.0024(6) 0.3146(3) 0.5364(9) 0.057(2) Uani 0.5 1 d P B 2
H44' H 1.0435 0.3076 0.491 0.069 Uiso 0.5 1 calc PR B 2
C45' C 1.0139(4) 0.3103(3) 0.6368(6) 0.0567(16) Uani 0.5 1 d P B 2
H45' H 1.0632 0.2998 0.6611 0.068 Uiso 0.5 1 calc PR B 2
C46' C 0.9547(4) 0.3210(3) 0.7057(5) 0.0423(14) Uani 0.5 1 d P B 2
H46' H 0.9623 0.3171 0.7761 0.051 Uiso 0.5 1 calc PR B 2
S5 S 0.8899(3) 0.25 0.2160(2) 0.1312(15) Uani 0.5 2 d SP . 1
C5 C 0.9620(9) 0.25 0.236(2) 0.114(8) Uani 0.5 2 d SP . 1
N5 N 1.0421(4) 0.25 0.2563(6) 0.0493(17) Uani 0.5 2 d SP . 1
C51 C 1.1262(6) 0.25 0.2280(7) 0.068(3) Uani 0.5 2 d SPD . 1
C52 C 1.1807(6) 0.25 0.3003(6) 0.067(2) Uani 0.5 2 d SPD . 1
H52 H 1.1659 0.25 0.3691 0.08 Uiso 0.5 2 calc SPR . 1
C53 C 1.2631(7) 0.25 0.2732(5) 0.095(4) Uani 0.5 2 d SPD . 1
H53 H 1.303 0.25 0.322 0.114 Uiso 0.5 2 calc SPR . 1
C54 C 1.2771(6) 0.25 0.1732(8) 0.091(3) Uani 0.5 2 d SPD . 1
H54 H 1.3295 0.25 0.1525 0.11 Uiso 0.5 2 calc SPR . 1
C55 C 1.2214(6) 0.25 0.0981(6) 0.083(3) Uani 0.5 2 d SPD . 1
H55 H 1.2354 0.25 0.0291 0.099 Uiso 0.5 2 calc SPR . 1
C56 C 1.1458(6) 0.25 0.1267(6) 0.091(3) Uani 0.5 2 d SPD . 1
H56 H 1.1065 0.25 0.077 0.109 Uiso 0.5 2 calc SPR . 1
S S 0.73779(3) 0.25 0.92377(4) 0.02260(12) Uani 1 2 d S . .
O1 O 0.75479(13) 0.25 0.81463(15) 0.0391(5) Uani 1 2 d S . .
O2 O 0.81078(10) 0.25 0.98102(16) 0.0357(4) Uani 1 2 d S . .
O3 O 0.69389(7) 0.29977(4) 0.94861(9) 0.0252(2) Uani 1 1 d . . .
O4 O 1.1050(11) 0.25 0.2721(12) 0.155(6) Uani 0.5 2 d SP C 2
O5 O 0.9942(9) 0.25 0.2371(12) 0.115(5) Uani 0.5 2 d SP D 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 0 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
S2 Cu S1 162.18(2) . . ?
C1 S1 Cu 104.76(6) . . ?
C2 S2 Cu 106.48(6) . . ?
C1 N1 C11 127.18(14) . . ?
C1 N1 H1 116.4 . . ?
C11 N1 H1 116.4 . . ?
C1 N2 C21 127.30(14) . . ?
C1 N2 H2 116.3 . . ?
C21 N2 H2 116.3 . . ?
C2 N3 C31 126.90(14) . . ?
C2 N3 H3 116.6 . . ?
C31 N3 H3 116.6 . . ?
C2 N4 C41 122.7(7) . . ?
C2 N4 C41' 124.7(7) . . ?
C2 N4 H4 118.7 . . ?
C41 N4 H4 118.7 . . ?
C41' N4 H4 114.2 . . ?
N2 C1 N1 114.11(15) . . ?
N2 C1 S1 124.60(13) . . ?
N1 C1 S1 121.29(13) . . ?
C12 C11 C16 119.60(18) . . ?
C12 C11 N1 118.24(17) . . ?
C16 C11 N1 122.13(16) . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 119.58(19) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N4 C2 N3 115.71(15) . . ?
N4 C2 S2 119.49(13) . . ?
N3 C2 S2 124.79(13) . . ?
C22 C21 C26 119.96(16) . . ?
C22 C21 N2 118.54(16) . . ?
C26 C21 N2 121.35(16) . . ?
C21 C22 C23 120.11(18) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 120.06(19) . . ?
C22 C23 H23 120 . . ?
C24 C23 H23 120 . . ?
C25 C24 C23 119.81(18) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.84(19) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 119.20(18) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
C36 C31 C32 120.03(16) . . ?
C36 C31 N3 118.14(16) . . ?
C32 C31 N3 121.72(16) . . ?
C33 C32 C31 119.11(18) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 120.99(19) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.81(18) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.06(19) . . ?
C34 C35 H35 120 . . ?
C36 C35 H35 120 . . ?
C35 C36 C31 119.98(18) . . ?
C35 C36 H36 120 . . ?
C31 C36 H36 120 . . ?
C42 C41 C46 117.2(15) . . ?
C42 C41 N4 123.9(9) . . ?
C46 C41 N4 118.8(11) . . ?
C41 C42 C43 121.6(9) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C44 C43 C42 119.5(7) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C45 C44 C43 120.8(8) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 121.1(8) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C45 119.7(11) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46' C41' C42' 124.1(13) . . ?
C46' C41' N4 119.2(13) . . ?
C42' C41' N4 116.1(8) . . ?
C41' C42' C43' 118.2(9) . . ?
C41' C42' H42' 120.9 . . ?
C43' C42' H42' 120.9 . . ?
C44' C43' C42' 119.1(7) . . ?
C44' C43' H43' 120.4 . . ?
C42' C43' H43' 120.4 . . ?
C45' C44' C43' 119.9(7) . . ?
C45' C44' H44' 120 . . ?
C43' C44' H44' 120 . . ?
C44' C45' C46' 121.4(7) . . ?
C44' C45' H45' 119.3 . . ?
C46' C45' H45' 119.3 . . ?
C41' C46' C45' 117.0(10) . . ?
C41' C46' H46' 121.5 . . ?
C45' C46' H46' 121.5 . . ?
S5 C5 N5 179(3) . . ?
C5 N5 C51 154.7(17) . . ?
C52 C51 C56 121.3(9) . . ?
C52 C51 N5 120.2(8) . . ?
C56 C51 N5 118.6(8) . . ?
C51 C52 C53 120.4(8) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 114.5(8) . . ?
C54 C53 H53 122.7 . . ?
C52 C53 H53 122.7 . . ?
C53 C54 C55 125.4(9) . . ?
C53 C54 H54 117.3 . . ?
C55 C54 H54 117.3 . . ?
C56 C55 C54 118.0(8) . . ?
C56 C55 H55 121 . . ?
C54 C55 H55 121 . . ?
C55 C56 C51 120.3(8) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.8 . . ?
O3 S O3 111.45(10) . 8_565 ?
O3 S O2 109.14(7) . . ?
O3 S O2 109.14(7) 8_565 . ?
O3 S O1 108.81(7) . . ?
O3 S O1 108.81(7) 8_565 . ?
O2 S O1 109.47(13) . . ?
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
Cu S2 2.1770(5) . ?
Cu S1 2.1811(5) . ?
S1 C1 1.7109(17) . ?
S2 C2 1.7116(17) . ?
N1 C1 1.344(2) . ?
N1 C11 1.425(2) . ?
N1 H1 0.88 . ?
N2 C1 1.340(2) . ?
N2 C21 1.423(2) . ?
N2 H2 0.88 . ?
N3 C2 1.338(2) . ?
N3 C31 1.427(2) . ?
N3 H3 0.88 . ?
N4 C2 1.338(2) . ?
N4 C41 1.42(2) . ?
N4 C41' 1.472(18) . ?
N4 H4 0.88 . ?
C11 C12 1.372(3) . ?
C11 C16 1.374(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.95 . ?
C13 C14 1.356(4) . ?
C13 H13 0.95 . ?
C14 C15 1.365(3) . ?
C14 H14 0.95 . ?
C15 C16 1.386(3) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C21 C22 1.385(2) . ?
C21 C26 1.395(3) . ?
C22 C23 1.385(3) . ?
C22 H22 0.95 . ?
C23 C24 1.387(3) . ?
C23 H23 0.95 . ?
C24 C25 1.374(3) . ?
C24 H24 0.95 . ?
C25 C26 1.390(3) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C31 C36 1.390(3) . ?
C31 C32 1.392(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.95 . ?
C33 C34 1.379(3) . ?
C33 H33 0.95 . ?
C34 C35 1.383(3) . ?
C34 H34 0.95 . ?
C35 C36 1.388(3) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C41 C42 1.376(17) . ?
C41 C46 1.406(13) . ?
C42 C43 1.391(13) . ?
C42 H42 0.95 . ?
C43 C44 1.374(11) . ?
C43 H43 0.95 . ?
C44 C45 1.319(16) . ?
C44 H44 0.95 . ?
C45 C46 1.408(11) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C41' C46' 1.350(12) . ?
C41' C42' 1.353(18) . ?
C42' C43' 1.402(13) . ?
C42' H42' 0.95 . ?
C43' C44' 1.394(14) . ?
C43' H43' 0.95 . ?
C44' C45' 1.353(13) . ?
C44' H44' 0.95 . ?
C45' C46' 1.402(10) . ?
C45' H45' 0.95 . ?
C46' H46' 0.95 . ?
S5 C5 1.281(18) . ?
C5 N5 1.416(18) . ?
N5 C51 1.509(13) . ?
C51 C52 1.348(12) . ?
C51 C56 1.389(11) . ?
C52 C53 1.476(12) . ?
C52 H52 0.95 . ?
C53 C54 1.351(11) . ?
C53 H53 0.95 . ?
C54 C55 1.391(11) . ?
C54 H54 0.95 . ?
C55 C56 1.366(11) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
S O3 1.4752(11) . ?
S O3 1.4752(11) 8_565 ?
S O2 1.4785(19) . ?
S O1 1.480(2) . ?
