#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:30:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179848 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014424.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_7014424
loop_
_publ_author_name
'Pereira, Cynthia L. M.'
'Pedroso, Emerson F.'
'Doriguetto, Antônio C'
'Ellena, Javier A.'
'Boubekeur, Kamal'
'Filali, Yasmine'
'Journaux, Yves'
'Novak, Miguel A.'
'Stumpf, Humberto O.'
_publ_section_title
;
 Design of 1D and 2D molecule-based magnets with the ligand
 4,5-dimethyl-1,2-phenylenebis(oxamato).
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              746
_journal_page_last               754
_journal_paper_doi               10.1039/c0dt00796j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C18 H26 Cu Mn N2 O9 S3, C2 H6 O S'
_chemical_formula_sum            'C20 H32 Cu Mn N2 O10 S4'
_chemical_formula_weight         707.2
_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_date             2009-12-28T16:58:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.146(17)
_cell_angle_beta                 98.93(2)
_cell_angle_gamma                110.158(14)
_cell_formula_units_Z            2
_cell_length_a                   8.5580(11)
_cell_length_b                   10.1730(15)
_cell_length_c                   18.201(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      19.31
_cell_measurement_theta_min      3.41
_cell_volume                     1459.4(6)
_computing_cell_refinement
'DIRAX/LSQ (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'COLLECT (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23081
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.017
_refine_diff_density_min         -2.176
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         8152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+11.0726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                3998
_reflns_number_total             8152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00796J.TXT
_cod_data_source_block           archive-mncudmso
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7014424
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
Cu1 Cu 0.75770(13) 0.07285(10) 0.31637(5) 0.0311(3) Uani 1 1 d . . .
Mn1 Mn 1.21363(16) 0.58713(13) 0.28586(7) 0.0319(3) Uani 1 1 d . . .
S1 S 1.1149(5) 0.7266(4) 0.42940(15) 0.0605(8) Uani 1 1 d . . .
S2 S 1.2870(3) 0.4247(3) 0.13017(13) 0.0423(5) Uani 1 1 d . . .
S3 S 0.5428(16) 0.2482(15) 0.3863(4) 0.224(6) Uani 1 1 d . . .
O1 O 0.6939(8) -0.1029(6) 0.3659(3) 0.0373(14) Uani 1 1 d . . .
O2 O 0.4679(8) -0.3012(6) 0.3551(3) 0.0377(14) Uani 1 1 d . . .
O3 O 0.3229(7) -0.2338(6) 0.2262(3) 0.0374(14) Uani 1 1 d . . .
O4 O 0.9872(7) 0.2023(6) 0.3679(3) 0.0386(14) Uani 1 1 d . . .
O5 O 1.1639(8) 0.4206(7) 0.3619(3) 0.0381(14) Uani 1 1 d . . .
O6 O 0.9652(7) 0.4342(6) 0.2331(3) 0.0351(13) Uani 1 1 d . . .
O7 O 0.6373(15) 0.1787(13) 0.3966(5) 0.088(4) Uani 1 1 d . . .
O8 O 1.0949(10) 0.7064(8) 0.3456(4) 0.0510(17) Uani 1 1 d . A .
O9 O 1.3180(9) 0.4730(8) 0.2128(4) 0.0501(17) Uani 1 1 d . . .
N1 N 0.5619(8) -0.0322(7) 0.2412(4) 0.0299(14) Uani 1 1 d . . .
N2 N 0.7912(8) 0.2104(7) 0.2447(4) 0.0299(14) Uani 1 1 d . . .
C1 C 0.5483(11) -0.1866(8) 0.3330(5) 0.0327(17) Uani 1 1 d . . .
C2 C 0.4647(9) -0.1520(8) 0.2595(5) 0.0291(16) Uani 1 1 d . . .
C3 C 0.5356(9) 0.0379(8) 0.1793(4) 0.0267(15) Uani 1 1 d . . .
C4 C 0.4002(10) -0.0125(8) 0.1182(4) 0.0302(16) Uani 1 1 d . . .
H4 H 0.3165 -0.1004 0.117 0.036 Uiso 1 1 calc R . .
C5 C 0.3904(10) 0.0684(8) 0.0592(4) 0.0291(16) Uani 1 1 d . . .
C6 C 0.5131(11) 0.2016(9) 0.0610(4) 0.0320(17) Uani 1 1 d . . .
C7 C 0.6459(10) 0.2522(9) 0.1224(4) 0.0300(16) Uani 1 1 d . . .
H7 H 0.7266 0.3419 0.1245 0.036 Uiso 1 1 calc R . .
C8 C 0.6602(10) 0.1717(8) 0.1805(4) 0.0280(15) Uani 1 1 d . . .
C9 C 0.9248(10) 0.3252(8) 0.2658(4) 0.0267(15) Uani 1 1 d . . .
C10 C 1.0312(9) 0.3157(8) 0.3374(4) 0.0260(15) Uani 1 1 d . . .
C11 C 0.2453(12) 0.0045(11) -0.0067(5) 0.040(2) Uani 1 1 d . . .
H11A H 0.1919 0.0715 -0.0187 0.06 Uiso 1 1 calc R . .
H11B H 0.164 -0.0788 0.0061 0.06 Uiso 1 1 calc R . .
H11C H 0.288 -0.0196 -0.0492 0.06 Uiso 1 1 calc R . .
C12 C 0.5036(13) 0.2907(11) -0.0017(5) 0.042(2) Uani 1 1 d . . .
H12A H 0.5081 0.2421 -0.0476 0.063 Uiso 1 1 calc R . .
H12B H 0.5973 0.3788 0.0094 0.063 Uiso 1 1 calc R . .
H12C H 0.3993 0.3082 -0.0069 0.063 Uiso 1 1 calc R . .
C13A C 1.181(17) 0.917(5) 0.460(5) 0.27(7) Uani 0.5 1 d P A 1
H13A H 1.2884 0.9654 0.4466 0.408 Uiso 0.5 1 calc PR A 1
H13B H 1.1896 0.9313 0.513 0.408 Uiso 0.5 1 calc PR A 1
H13C H 1.0979 0.9519 0.4354 0.408 Uiso 0.5 1 calc PR A 1
C14A C 0.908(8) 0.679(10) 0.449(2) 0.14(3) Uani 0.5 1 d P A 1
H14A H 0.8745 0.76 0.4501 0.205 Uiso 0.5 1 calc PR A 1
H14B H 0.9059 0.6442 0.4973 0.205 Uiso 0.5 1 calc PR A 1
H14C H 0.83 0.6067 0.4115 0.205 Uiso 0.5 1 calc PR A 1
C13B C 1.133(9) 0.895(5) 0.4525(16) 0.12(2) Uani 0.5 1 d P A 2
H13D H 1.2235 0.9579 0.4322 0.185 Uiso 0.5 1 calc PR A 2
H13E H 1.1556 0.916 0.506 0.185 Uiso 0.5 1 calc PR A 2
H13F H 1.0286 0.9074 0.4323 0.185 Uiso 0.5 1 calc PR A 2
C14B C 0.909(7) 0.624(9) 0.443(3) 0.15(4) Uani 0.5 1 d P A 2
H14D H 0.8434 0.6829 0.4458 0.227 Uiso 0.5 1 calc PR A 2
H14E H 0.9173 0.5811 0.4882 0.227 Uiso 0.5 1 calc PR A 2
H14F H 0.8549 0.5514 0.4012 0.227 Uiso 0.5 1 calc PR A 2
C15 C 1.1422(15) 0.4967(14) 0.0841(6) 0.057(3) Uani 1 1 d . . .
H15A H 1.0415 0.469 0.1054 0.086 Uiso 1 1 calc R . .
H15B H 1.1134 0.4624 0.0318 0.086 Uiso 1 1 calc R . .
H15C H 1.1932 0.5977 0.0902 0.086 Uiso 1 1 calc R . .
C16 C 1.1442(17) 0.2473(12) 0.1197(8) 0.063(3) Uani 1 1 d . . .
H16A H 1.196 0.1922 0.1488 0.095 Uiso 1 1 calc R . .
H16B H 1.1169 0.2095 0.0679 0.095 Uiso 1 1 calc R . .
H16C H 1.0425 0.2443 0.1368 0.095 Uiso 1 1 calc R . .
C17 C 0.468(3) 0.312(3) 0.4596(8) 0.122(9) Uani 1 1 d . . .
H17A H 0.3898 0.2342 0.478 0.183 Uiso 1 1 calc R . .
H17B H 0.4128 0.3744 0.4418 0.183 Uiso 1 1 calc R . .
H17C H 0.5621 0.3618 0.4993 0.183 Uiso 1 1 calc R . .
C18 C 0.432(6) 0.264(6) 0.3145(11) 0.30(3) Uani 1 1 d . . .
H18A H 0.4439 0.2092 0.2726 0.452 Uiso 1 1 calc R . .
H18B H 0.4679 0.3618 0.3059 0.452 Uiso 1 1 calc R . .
H18C H 0.3157 0.2323 0.3202 0.452 Uiso 1 1 calc R . .
S4 S -0.0681(3) -0.2834(3) 0.16729(14) 0.0443(6) Uani 1 1 d . . .
O10 O -0.1025(13) -0.2908(12) 0.0827(4) 0.075(3) Uani 1 1 d . . .
C19 C -0.0075(18) -0.1032(13) 0.2033(8) 0.068(3) Uani 1 1 d . . .
H19A H 0.0985 -0.0497 0.1899 0.102 Uiso 1 1 calc R . .
H19B H 0.0047 -0.0954 0.2569 0.102 Uiso 1 1 calc R . .
H19C H -0.0928 -0.0673 0.1827 0.102 Uiso 1 1 calc R . .
C20 C -0.2662(16) -0.3453(15) 0.1965(8) 0.067(3) Uani 1 1 d . . .
H20A H -0.3417 -0.3064 0.1692 0.1 Uiso 1 1 calc R . .
H20B H -0.2508 -0.3168 0.2491 0.1 Uiso 1 1 calc R . .
H20C H -0.3135 -0.4463 0.1872 0.1 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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 0.006 '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'
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
N1 Cu1 N2 82.8(3) . . ?
N1 Cu1 O1 84.1(2) . . ?
N2 Cu1 O1 165.1(3) . . ?
N1 Cu1 O4 163.3(3) . . ?
N2 Cu1 O4 82.8(3) . . ?
O1 Cu1 O4 109.0(2) . . ?
N1 Cu1 O7 101.0(4) . . ?
N2 Cu1 O7 97.8(4) . . ?
O1 Cu1 O7 91.5(4) . . ?
O4 Cu1 O7 89.4(4) . . ?
O3 Mn1 O8 90.5(3) . . ?
O3 Mn1 O6 117.0(2) . . ?
O8 Mn1 O6 90.8(3) . . ?
O3 Mn1 O9 85.4(3) . . ?
O8 Mn1 O9 172.9(3) . . ?
O6 Mn1 O9 86.1(3) . . ?
O3 Mn1 O2 76.4(2) . . ?
O8 Mn1 O2 93.5(3) . . ?
O6 Mn1 O2 165.9(2) . . ?
O9 Mn1 O2 91.1(3) . . ?
O3 Mn1 O5 166.5(2) . . ?
O8 Mn1 O5 92.8(3) . . ?
O6 Mn1 O5 76.1(2) . . ?
O9 Mn1 O5 92.6(3) . . ?
O2 Mn1 O5 90.3(2) . . ?
O8 S1 C13B 106.3(12) . . ?
O8 S1 C14B 102(2) . . ?
C13B S1 C14B 105(4) . . ?
O8 S1 C14A 106.4(15) . . ?
C13B S1 C14A 86(4) . . ?
O8 S1 C13A 108(3) . . ?
C14B S1 C13A 115(5) . . ?
C14A S1 C13A 96(5) . . ?
O9 S2 C15 107.4(5) . . ?
O9 S2 C16 104.6(6) . . ?
C15 S2 C16 96.9(6) . . ?
O7 S3 C18 131.3(12) . . ?
O7 S3 C17 122.2(9) . . ?
C18 S3 C17 104.7(10) . . ?
C1 O1 Cu1 109.4(5) . . ?
C1 O2 Mn1 113.7(5) 1_665 . ?
C2 O3 Mn1 113.2(5) 1_665 . ?
C10 O4 Cu1 110.3(5) . . ?
C10 O5 Mn1 113.4(5) . . ?
C9 O6 Mn1 112.0(5) . . ?
S3 O7 Cu1 133.0(7) . . ?
S1 O8 Mn1 124.1(4) . . ?
S2 O9 Mn1 136.3(4) . . ?
C2 N1 C3 129.7(6) . . ?
C2 N1 Cu1 115.0(5) . . ?
C3 N1 Cu1 114.9(5) . . ?
C9 N2 C8 131.3(7) . . ?
C9 N2 Cu1 114.7(5) . . ?
C8 N2 Cu1 113.9(5) . . ?
O2 C1 O1 124.3(8) 1_445 . ?
O2 C1 C2 116.2(7) 1_445 . ?
O1 C1 C2 119.4(7) . . ?
O3 C2 N1 129.2(7) 1_445 . ?
O3 C2 C1 120.1(7) 1_445 . ?
N1 C2 C1 110.7(6) . . ?
N1 C3 C4 126.4(7) . . ?
N1 C3 C8 114.7(6) . . ?
C4 C3 C8 118.9(7) . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.5(7) . . ?
C6 C5 C11 121.9(7) . . ?
C4 C5 C11 117.7(7) . . ?
C7 C6 C5 118.8(7) . . ?
C7 C6 C12 120.0(8) . . ?
C5 C6 C12 121.2(7) . . ?
C8 C7 C6 121.5(7) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C3 119.8(7) . . ?
C7 C8 N2 126.6(7) . . ?
C3 C8 N2 113.7(6) . . ?
O6 C9 N2 126.8(7) . . ?
O6 C9 C10 121.2(7) . . ?
N2 C9 C10 112.0(6) . . ?
O5 C10 O4 124.1(7) . . ?
O5 C10 C9 116.8(6) . . ?
O4 C10 C9 119.1(6) . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C13A H13A 109 . . ?
S1 C13A H13B 109 . . ?
S1 C13A H13C 109 . . ?
S1 C14A H14A 109.5 . . ?
S1 C14A H14B 109.5 . . ?
S1 C14A H14C 109.5 . . ?
S1 C13B H13D 109.5 . . ?
S1 C13B H13E 109.4 . . ?
H13D C13B H13E 109.5 . . ?
S1 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
S1 C14B H14D 109.4 . . ?
S1 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
S1 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
S2 C15 H15A 109.5 . . ?
S2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S2 C16 H16A 109.5 . . ?
S2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S3 C17 H17A 109.5 . . ?
S3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S3 C18 H18A 109.5 . . ?
S3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O10 S4 C20 107.6(6) . . ?
O10 S4 C19 107.0(7) . . ?
C20 S4 C19 97.3(7) . . ?
S4 C19 H19A 109.5 . . ?
S4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S4 C20 H20A 109.5 . . ?
S4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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
Cu1 N1 1.927(6) . ?
Cu1 N2 1.945(6) . ?
Cu1 O1 1.991(6) . ?
Cu1 O4 1.995(6) . ?
Cu1 O7 2.327(9) . ?
Mn1 O3 2.175(6) . ?
Mn1 O8 2.176(8) . ?
Mn1 O6 2.188(6) . ?
Mn1 O9 2.198(7) . ?
Mn1 O2 2.214(6) . ?
Mn1 O5 2.216(6) . ?
S1 O8 1.503(7) . ?
S1 C13B 1.69(4) . ?
S1 C14B 1.77(5) . ?
S1 C14A 1.77(6) . ?
S1 C13A 1.84(4) . ?
S2 O9 1.510(7) . ?
S2 C15 1.774(12) . ?
S2 C16 1.777(12) . ?
S3 O7 1.246(10) . ?
S3 C18 1.54(2) . ?
S3 C17 1.749(16) . ?
O1 C1 1.272(10) . ?
O2 C1 1.256(10) 1_665 ?
O3 C2 1.246(9) 1_665 ?
O4 C10 1.271(9) . ?
O5 C10 1.258(9) . ?
O6 C9 1.255(9) . ?
N1 C2 1.311(10) . ?
N1 C3 1.397(10) . ?
N2 C9 1.309(10) . ?
N2 C8 1.420(9) . ?
C1 O2 1.256(10) 1_445 ?
C1 C2 1.534(11) . ?
C2 O3 1.246(9) 1_445 ?
C3 C4 1.403(10) . ?
C3 C8 1.407(10) . ?
C4 C5 1.398(11) . ?
C4 H4 0.93 . ?
C5 C6 1.394(11) . ?
C5 C11 1.517(10) . ?
C6 C7 1.395(11) . ?
C6 C12 1.505(11) . ?
C7 C8 1.389(11) . ?
C7 H7 0.93 . ?
C9 C10 1.497(10) . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13A H13A 0.96 . ?
C13A H13B 0.96 . ?
C13A H13C 0.96 . ?
C14A H14A 0.96 . ?
C14A H14B 0.96 . ?
C14A H14C 0.96 . ?
C13B H13D 0.9601 . ?
C13B H13E 0.9601 . ?
C13B H13F 0.9601 . ?
C14B H14D 0.96 . ?
C14B H14E 0.96 . ?
C14B H14F 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
S4 O10 1.515(8) . ?
S4 C20 1.771(12) . ?
S4 C19 1.780(13) . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
