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#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/05/7010573.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_7010573
loop_
_publ_author_name
'Arca, Massimiliano'
'Blake, Alexander J.'
'Casabò, Jaume'
'Demartin, Francesco'
'Devillanova, Francesco A.'
'Garau, Alessandra'
'Isaia, Francesco'
'Lippolis, Vito'
'Kivekas, Raikko'
'Muns, Vicent'
'Schröder, Martin'
'Verani, Gaetano'
_publ_section_title
;
 Conformationally locked pentadentate macrocycles containing the
 1,10-phenanthroline unit. Synthesis and crystal structure of
 5-oxa-2,8-dithia[9](2,9)-1,10-phenanthrolinophane (L) and its
 coordination properties to NiII, PdII, PtII, RhIII and
 RuII †
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1180
_journal_paper_doi               10.1039/b100493j
_journal_year                    2001
_chemical_formula_moiety         'C18 H18 N2 O1 S2 0.5(H2 O)'
_chemical_formula_sum            'C18 H19 N2 O1.5 S2'
_chemical_formula_weight         351.47
_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                112.66(3)
_cell_angle_beta                 95.78(4)
_cell_angle_gamma                101.85(2)
_cell_formula_units_Z            4
_cell_length_a                   10.501(2)
_cell_length_b                   13.314(3)
_cell_length_c                   13.579(5)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14.5
_cell_volume                     1680.3(10)
_computing_cell_refinement       STADI-4
_computing_data_collection       'Stoe STADI-4 (Stoe, 1997a)'
_computing_data_reduction        'Stoe X-RED (Stoe, 1997b)'
_computing_molecular_graphics    'SHELXTL version 5.03 (Siemens, 1994)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       omega/theta
_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  0.00
_diffrn_reflns_av_sigmaI/netI    0.013
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5962
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.60
_refine_diff_density_rms         0.07
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         5962
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.250
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0634P)²+2.0881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                5287
_reflns_number_total             5962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100493j.txt
_cod_data_source_block           L0.5(H2O)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        1680.3(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C18 H19 N2 O1.50 S2'
_cod_database_code               7010573
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
N1 N -0.4258(2) 0.21869(17) 0.30775(16) 0.0243(4) Uani 1 1 d . . .
N2 N -0.30384(19) 0.11133(16) 0.14765(16) 0.0217(4) Uani 1 1 d . . .
C13 C -0.2404(2) 0.06297(19) 0.07051(19) 0.0229(5) Uani 1 1 d . . .
C12 C -0.2785(2) 0.0451(2) -0.03926(19) 0.0249(5) Uani 1 1 d . . .
H12 H -0.2310 0.0092 -0.0924 0.030 Uiso 1 1 calc R . .
C11 C -0.3843(2) 0.0800(2) -0.0678(2) 0.0249(5) Uani 1 1 d . . .
H11 H -0.4127 0.0664 -0.1415 0.030 Uiso 1 1 calc R . .
C8 C -0.4511(2) 0.13621(19) 0.01258(19) 0.0235(5) Uani 1 1 d . . .
C9 C -0.5581(2) 0.1809(2) -0.0101(2) 0.0273(5) Uani 1 1 d . . .
H9 H -0.5908 0.1681 -0.0830 0.033 Uiso 1 1 calc R . .
C10 C -0.6130(3) 0.2410(2) 0.0711(2) 0.0288(5) Uani 1 1 d . . .
H10 H -0.6815 0.2724 0.0551 0.035 Uiso 1 1 calc R . .
C5 C -0.5692(2) 0.2578(2) 0.1809(2) 0.0254(5) Uani 1 1 d . . .
C4 C -0.6202(3) 0.3224(2) 0.2686(2) 0.0309(6) Uani 1 1 d . . .
H4 H -0.6865 0.3576 0.2565 0.037 Uiso 1 1 calc R . .
C3 C -0.5739(3) 0.3344(2) 0.3717(2) 0.0309(6) Uani 1 1 d . . .
H3 H -0.6064 0.3792 0.4317 0.037 Uiso 1 1 calc R . .
C2 C -0.4771(3) 0.2792(2) 0.3875(2) 0.0275(5) Uani 1 1 d . . .
C6 C -0.4695(2) 0.20926(19) 0.20548(19) 0.0220(5) Uani 1 1 d . . .
C7 C -0.4063(2) 0.14940(19) 0.11991(19) 0.0216(5) Uani 1 1 d . . .
C1 C -0.4218(3) 0.2921(2) 0.4992(2) 0.0352(6) Uani 1 1 d . . .
H1A H -0.3874 0.2265 0.4930 0.042 Uiso 1 1 calc R . .
H1B H -0.4937 0.2930 0.5412 0.042 Uiso 1 1 calc R . .
S1 S -0.28940(9) 0.42087(7) 0.57142(6) 0.0461(2) Uani 1 1 d . . .
C18 C -0.1602(3) 0.3970(3) 0.4939(3) 0.0439(7) Uani 1 1 d . . .
H18A H -0.1953 0.3837 0.4182 0.053 Uiso 1 1 calc R . .
H18B H -0.0858 0.4665 0.5250 0.053 Uiso 1 1 calc R . .
C17 C -0.1072(3) 0.2999(2) 0.4910(2) 0.0333(6) Uani 1 1 d . . .
H17A H -0.0997 0.2975 0.5633 0.040 Uiso 1 1 calc R . .
H17B H -0.1684 0.2280 0.4369 0.040 Uiso 1 1 calc R . .
O1 O 0.0215(2) 0.31377(18) 0.46204(16) 0.0438(5) Uani 1 1 d . . .
C16 C 0.0338(3) 0.2273(2) 0.3655(2) 0.0335(6) Uani 1 1 d . . .
H16A H -0.0272 0.1548 0.3546 0.040 Uiso 1 1 calc R . .
H16B H 0.1256 0.2194 0.3729 0.040 Uiso 1 1 calc R . .
C15 C 0.0018(3) 0.2519(2) 0.2664(2) 0.0290(6) Uani 1 1 d . . .
H15A H 0.0581 0.3271 0.2797 0.035 Uiso 1 1 calc R . .
H15B H -0.0921 0.2539 0.2556 0.035 Uiso 1 1 calc R . .
S2 S 0.02956(6) 0.14671(6) 0.14483(5) 0.03006(18) Uani 1 1 d . . .
C14 C -0.1205(2) 0.0319(2) 0.1076(2) 0.0270(5) Uani 1 1 d . . .
H14A H -0.1106 -0.0367 0.0485 0.032 Uiso 1 1 calc R . .
H14B H -0.1330 0.0145 0.1713 0.032 Uiso 1 1 calc R . .
N2' N 0.0434(2) 0.42837(18) -0.24510(17) 0.0272(5) Uani 1 1 d . . .
N1' N -0.1929(2) 0.27694(18) -0.27411(16) 0.0258(4) Uani 1 1 d . . .
C2' C -0.3111(2) 0.2050(2) -0.2914(2) 0.0263(5) Uani 1 1 d . A .
C3' C -0.4070(3) 0.2333(2) -0.2285(2) 0.0312(6) Uani 1 1 d . . .
H3A H -0.4897 0.1800 -0.2430 0.037 Uiso 1 1 calc R . .
C4' C -0.3798(3) 0.3383(2) -0.1463(2) 0.0318(6) Uani 1 1 d . . .
H4A H -0.4433 0.3585 -0.1024 0.038 Uiso 1 1 calc R . .
C5' C -0.2570(3) 0.4170(2) -0.1264(2) 0.0285(5) Uani 1 1 d . . .
C10' C -0.2237(3) 0.5282(2) -0.0418(2) 0.0342(6) Uani 1 1 d . . .
H10A H -0.2858 0.5511 0.0027 0.041 Uiso 1 1 calc R . .
C9' C -0.1045(3) 0.6016(2) -0.0239(2) 0.0351(6) Uani 1 1 d . . .
H9A H -0.0836 0.6751 0.0334 0.042 Uiso 1 1 calc R . .
C8' C -0.0100(3) 0.5698(2) -0.0903(2) 0.0305(6) Uani 1 1 d . . .
C11' C 0.1169(3) 0.6421(2) -0.0722(2) 0.0354(6) Uani 1 1 d . . .
H11A H 0.1429 0.7149 -0.0135 0.043 Uiso 1 1 calc R . .
C12' C 0.2016(3) 0.6070(2) -0.1392(2) 0.0359(6) Uani 1 1 d . . .
H12A H 0.2881 0.6544 -0.1265 0.043 Uiso 1 1 calc R . .
C13' C 0.1610(3) 0.5010(2) -0.2268(2) 0.0304(6) Uani 1 1 d . . .
C7' C -0.0399(2) 0.4612(2) -0.1765(2) 0.0254(5) Uani 1 1 d . . .
C6' C -0.1672(2) 0.3815(2) -0.19357(19) 0.0244(5) Uani 1 1 d . . .
C14' C 0.2483(3) 0.4644(2) -0.3071(2) 0.0341(6) Uani 1 1 d . A .
H14C H 0.3045 0.5322 -0.3101 0.041 Uiso 1 1 calc R . .
H14D H 0.1915 0.4176 -0.3801 0.041 Uiso 1 1 calc R . .
S2' S 0.35560(7) 0.38444(7) -0.27691(7) 0.0430(2) Uani 1 1 d D . .
C15' C 0.2446(4) 0.2412(4) -0.3427(3) 0.0435(11) Uani 0.860(8) 1 d PD A 1
H15C H 0.1779 0.2366 -0.4024 0.052 Uiso 0.860(8) 1 calc PR A 1
H15D H 0.2969 0.1872 -0.3752 0.052 Uiso 0.860(8) 1 calc PR A 1
C16' C 0.1739(4) 0.2077(3) -0.2643(3) 0.0443(12) Uani 0.860(8) 1 d PD A 1
H16C H 0.2384 0.2254 -0.1976 0.053 Uiso 0.860(8) 1 calc PR A 1
H16D H 0.1070 0.2506 -0.2431 0.053 Uiso 0.860(8) 1 calc PR A 1
C15" C 0.2559(15) 0.2823(12) -0.2461(13) 0.023(5) Uani 0.140(8) 1 d PD A 2
H15E H 0.3119 0.2596 -0.1996 0.027 Uiso 0.140(8) 1 calc PR A 2
H15F H 0.1905 0.3145 -0.2051 0.027 Uiso 0.140(8) 1 calc PR A 2
C16" C 0.181(3) 0.1762(18) -0.3532(17) 0.053(8) Uani 0.140(8) 1 d PD A 2
H16E H 0.1163 0.1954 -0.3964 0.063 Uiso 0.140(8) 1 calc PR A 2
H16F H 0.2447 0.1467 -0.3983 0.063 Uiso 0.140(8) 1 calc PR A 2
O1' O 0.1096(2) 0.08857(18) -0.3156(2) 0.0511(6) Uani 1 1 d D . .
C17' C -0.0296(3) 0.0583(3) -0.3622(3) 0.0464(8) Uani 1 1 d . A .
H17C H -0.053(4) -0.024(3) -0.425(3) 0.056 Uiso 1 1 d . . .
H17D H -0.052(4) 0.110(3) -0.393(3) 0.056 Uiso 1 1 d . . .
C18' C -0.1123(3) 0.0542(2) -0.2786(2) 0.0379(6) Uani 1 1 d . . .
H18C H -0.1015 0.1321 -0.2240 0.045 Uiso 1 1 calc R A .
H18D H -0.0794 0.0117 -0.2404 0.045 Uiso 1 1 calc R . .
S1' S -0.28630(7) -0.01133(6) -0.33768(6) 0.0360(2) Uani 1 1 d . A .
C1' C -0.3375(3) 0.0904(2) -0.3821(2) 0.0321(6) Uani 1 1 d . . .
H1C H -0.2896 0.0963 -0.4396 0.039 Uiso 1 1 calc R A .
H1D H -0.4337 0.0621 -0.4142 0.039 Uiso 1 1 calc R . .
O1W O -0.3406(2) 0.01097(19) 0.32575(19) 0.0436(5) Uani 1 1 d D . .
H1W1 H -0.342(3) 0.059(3) 0.299(3) 0.065 Uiso 1 1 d D . .
H1W2 H -0.264(2) -0.003(3) 0.325(3) 0.065 Uiso 1 1 d D . .
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'
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
C2 N1 C6 117.7(2) . . ?
C13 N2 C7 117.8(2) . . ?
N2 C13 C12 123.0(2) . . ?
N2 C13 C14 115.5(2) . . ?
C12 C13 C14 121.5(2) . . ?
C11 C12 C13 119.2(2) . . ?
C12 C11 C8 119.7(2) . . ?
C11 C8 C7 116.9(2) . . ?
C11 C8 C9 122.9(2) . . ?
C7 C8 C9 120.3(2) . . ?
C10 C9 C8 120.6(2) . . ?
C9 C10 C5 120.8(2) . . ?
C4 C5 C6 116.9(2) . . ?
C4 C5 C10 123.0(2) . . ?
C6 C5 C10 120.2(2) . . ?
C3 C4 C5 119.8(2) . . ?
C4 C3 C2 119.2(2) . . ?
N1 C2 C3 123.0(2) . . ?
N1 C2 C1 116.0(2) . . ?
C3 C2 C1 120.9(2) . . ?
N1 C6 C5 123.4(2) . . ?
N1 C6 C7 117.4(2) . . ?
C5 C6 C7 119.2(2) . . ?
N2 C7 C8 123.4(2) . . ?
N2 C7 C6 117.8(2) . . ?
C8 C7 C6 118.8(2) . . ?
C2 C1 S1 111.6(2) . . ?
C18 S1 C1 103.28(14) . . ?
C17 C18 S1 114.9(2) . . ?
O1 C17 C18 108.9(2) . . ?
C16 O1 C17 116.1(2) . . ?
O1 C16 C15 111.7(2) . . ?
C16 C15 S2 111.62(18) . . ?
C15 S2 C14 101.60(12) . . ?
C13 C14 S2 111.01(17) . . ?
C13' N2' C7' 117.9(2) . . ?
C2' N1' C6' 117.9(2) . . ?
N1' C2' C3' 122.8(2) . . ?
N1' C2' C1' 116.7(2) . . ?
C3' C2' C1' 120.4(2) . . ?
C4' C3' C2' 119.0(2) . . ?
C3' C4' C5' 119.9(2) . . ?
C6' C5' C4' 117.2(2) . . ?
C6' C5' C10' 120.6(2) . . ?
C4' C5' C10' 122.2(2) . . ?
C9' C10' C5' 120.8(3) . . ?
C10' C9' C8' 120.7(2) . . ?
C11' C8' C7' 117.0(3) . . ?
C11' C8' C9' 122.6(3) . . ?
C7' C8' C9' 120.3(2) . . ?
C12' C11' C8' 119.6(3) . . ?
C11' C12' C13' 119.6(3) . . ?
N2' C13' C12' 122.8(3) . . ?
N2' C13' C14' 116.6(2) . . ?
C12' C13' C14' 120.6(2) . . ?
N2' C7' C8' 122.8(2) . . ?
N2' C7' C6' 118.5(2) . . ?
C8' C7' C6' 118.6(2) . . ?
N1' C6' C5' 123.1(2) . . ?
N1' C6' C7' 118.0(2) . . ?
C5' C6' C7' 118.8(2) . . ?
C13' C14' S2' 114.66(19) . . ?
C15" S2' C14' 106.6(6) . . ?
C15" S2' C15' 38.8(5) . . ?
C14' S2' C15' 100.73(16) . . ?
C16' C15' S2' 112.4(3) . . ?
O1' C16' C15' 109.2(3) . . ?
C16" C15" S2' 110.4(12) . . ?
O1' C16" C15" 105.5(13) . . ?
C16' O1' C17' 115.6(2) . . ?
C16' O1' C16" 44.6(8) . . ?
C17' O1' C16" 107.2(11) . . ?
O1' C17' C18' 110.5(3) . . ?
C17' C18' S1' 112.8(2) . . ?
C18' S1' C1' 103.28(13) . . ?
C2' C1' S1' 112.90(18) . . ?
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
N1 C2 1.318(3) . ?
N1 C6 1.367(3) . ?
N2 C13 1.324(3) . ?
N2 C7 1.359(3) . ?
C13 C12 1.416(3) . ?
C13 C14 1.502(3) . ?
C12 C11 1.366(4) . ?
C11 C8 1.409(3) . ?
C8 C7 1.417(3) . ?
C8 C9 1.434(4) . ?
C9 C10 1.351(4) . ?
C10 C5 1.431(4) . ?
C5 C4 1.404(4) . ?
C5 C6 1.413(3) . ?
C4 C3 1.371(4) . ?
C3 C2 1.415(4) . ?
C2 C1 1.499(4) . ?
C6 C7 1.444(3) . ?
C1 S1 1.813(3) . ?
S1 C18 1.804(4) . ?
C18 C17 1.499(4) . ?
C17 O1 1.441(3) . ?
O1 C16 1.412(3) . ?
C16 C15 1.526(4) . ?
C15 S2 1.804(3) . ?
S2 C14 1.825(3) . ?
N2' C13' 1.336(3) . ?
N2' C7' 1.353(3) . ?
N1' C2' 1.338(3) . ?
N1' C6' 1.349(3) . ?
C2' C3' 1.403(4) . ?
C2' C1' 1.494(4) . ?
C3' C4' 1.360(4) . ?
C4' C5' 1.411(4) . ?
C5' C6' 1.404(4) . ?
C5' C10' 1.424(4) . ?
C10' C9' 1.354(4) . ?
C9' C8' 1.427(4) . ?
C8' C11' 1.410(4) . ?
C8' C7' 1.412(4) . ?
C11' C12' 1.358(4) . ?
C12' C13' 1.394(4) . ?
C13' C14' 1.498(4) . ?
C7' C6' 1.459(3) . ?
C14' S2' 1.818(3) . ?
S2' C15" 1.750(12) . ?
S2' C15' 1.833(5) . ?
C15' C16' 1.508(6) . ?
C16' O1' 1.439(4) . ?
C15" C16" 1.57(3) . ?
C16" O1' 1.536(18) . ?
O1' C17' 1.441(4) . ?
C17' C18' 1.508(4) . ?
C18' S1' 1.803(3) . ?
S1' C1' 1.830(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 C13 C12 -2.9(3) . . . . ?
C7 N2 C13 C14 174.8(2) . . . . ?
N2 C13 C12 C11 0.8(4) . . . . ?
C14 C13 C12 C11 -176.7(2) . . . . ?
C13 C12 C11 C8 2.0(4) . . . . ?
C12 C11 C8 C7 -2.4(3) . . . . ?
C12 C11 C8 C9 176.4(2) . . . . ?
C11 C8 C9 C10 -175.4(2) . . . . ?
C7 C8 C9 C10 3.4(4) . . . . ?
C8 C9 C10 C5 -2.4(4) . . . . ?
C9 C10 C5 C4 178.0(2) . . . . ?
C9 C10 C5 C6 -1.5(4) . . . . ?
C6 C5 C4 C3 -0.8(4) . . . . ?
C10 C5 C4 C3 179.7(2) . . . . ?
C5 C4 C3 C2 -1.3(4) . . . . ?
C6 N1 C2 C3 -0.3(4) . . . . ?
C6 N1 C2 C1 -177.2(2) . . . . ?
C4 C3 C2 N1 2.0(4) . . . . ?
C4 C3 C2 C1 178.7(3) . . . . ?
C2 N1 C6 C5 -2.1(4) . . . . ?
C2 N1 C6 C7 175.8(2) . . . . ?
C4 C5 C6 N1 2.6(4) . . . . ?
C10 C5 C6 N1 -177.8(2) . . . . ?
C4 C5 C6 C7 -175.3(2) . . . . ?
C10 C5 C6 C7 4.3(3) . . . . ?
C13 N2 C7 C8 2.4(3) . . . . ?
C13 N2 C7 C6 -175.7(2) . . . . ?
C11 C8 C7 N2 0.3(3) . . . . ?
C9 C8 C7 N2 -178.6(2) . . . . ?
C11 C8 C7 C6 178.3(2) . . . . ?
C9 C8 C7 C6 -0.6(3) . . . . ?
N1 C6 C7 N2 -3.1(3) . . . . ?
C5 C6 C7 N2 174.9(2) . . . . ?
N1 C6 C7 C8 178.8(2) . . . . ?
C5 C6 C7 C8 -3.2(3) . . . . ?
N1 C2 C1 S1 94.3(2) . . . . ?
C3 C2 C1 S1 -82.6(3) . . . . ?
C2 C1 S1 C18 -66.1(2) . . . . ?
C1 S1 C18 C17 -62.5(2) . . . . ?
S1 C18 C17 O1 -159.86(19) . . . . ?
C18 C17 O1 C16 -119.3(3) . . . . ?
C17 O1 C16 C15 90.5(3) . . . . ?
O1 C16 C15 S2 175.67(18) . . . . ?
C16 C15 S2 C14 79.6(2) . . . . ?
N2 C13 C14 S2 -91.1(2) . . . . ?
C12 C13 C14 S2 86.6(2) . . . . ?
C15 S2 C14 C13 68.71(19) . . . . ?
C6' N1' C2' C3' -1.2(4) . . . . ?
C6' N1' C2' C1' 179.2(2) . . . . ?
N1' C2' C3' C4' 0.2(4) . . . . ?
C1' C2' C3' C4' 179.8(2) . . . . ?
C2' C3' C4' C5' 0.6(4) . . . . ?
C3' C4' C5' C6' -0.5(4) . . . . ?
C3' C4' C5' C10' 179.7(2) . . . . ?
C6' C5' C10' C9' -0.4(4) . . . . ?
C4' C5' C10' C9' 179.4(3) . . . . ?
C5' C10' C9' C8' 0.7(4) . . . . ?
C10' C9' C8' C11' -177.7(3) . . . . ?
C10' C9' C8' C7' 0.5(4) . . . . ?
C7' C8' C11' C12' 2.4(4) . . . . ?
C9' C8' C11' C12' -179.3(3) . . . . ?
C8' C11' C12' C13' 1.6(4) . . . . ?
C7' N2' C13' C12' 1.5(4) . . . . ?
C7' N2' C13' C14' -177.3(2) . . . . ?
C11' C12' C13' N2' -3.8(4) . . . . ?
C11' C12' C13' C14' 174.9(3) . . . . ?
C13' N2' C7' C8' 2.9(4) . . . . ?
C13' N2' C7' C6' -178.3(2) . . . . ?
C11' C8' C7' N2' -4.8(4) . . . . ?
C9' C8' C7' N2' 176.8(2) . . . . ?
C11' C8' C7' C6' 176.3(2) . . . . ?
C9' C8' C7' C6' -2.0(4) . . . . ?
C2' N1' C6' C5' 1.4(3) . . . . ?
C2' N1' C6' C7' -178.3(2) . . . . ?
C4' C5' C6' N1' -0.6(4) . . . . ?
C10' C5' C6' N1' 179.3(2) . . . . ?
C4' C5' C6' C7' 179.1(2) . . . . ?
C10' C5' C6' C7' -1.1(4) . . . . ?
N2' C7' C6' N1' 3.0(3) . . . . ?
C8' C7' C6' N1' -178.0(2) . . . . ?
N2' C7' C6' C5' -176.6(2) . . . . ?
C8' C7' C6' C5' 2.3(3) . . . . ?
N2' C13' C14' S2' -87.8(3) . . . . ?
C12' C13' C14' S2' 93.4(3) . . . . ?
C13' C14' S2' C15" 46.9(6) . . . . ?
C13' C14' S2' C15' 86.5(2) . . . . ?
C15" S2' C15' C16' 7.6(9) . . . . ?
C14' S2' C15' C16' -95.5(3) . . . . ?
S2' C15' C16' O1' -168.8(2) . . . . ?
C14' S2' C15" C16" 83.7(14) . . . . ?
C15' S2' C15" C16" -2.9(11) . . . . ?
S2' C15" C16" O1' 174.1(11) . . . . ?
C15' C16' O1' C17' -97.8(3) . . . . ?
C15' C16' O1' C16" -8.9(15) . . . . ?
C15" C16" O1' C16' 13.9(8) . . . . ?
C15" C16" O1' C17' 123.1(14) . . . . ?
C16' O1' C17' C18' -88.7(3) . . . . ?
C16" O1' C17' C18' -136.0(8) . . . . ?
O1' C17' C18' S1' -167.8(2) . . . . ?
C17' C18' S1' C1' -68.8(2) . . . . ?
N1' C2' C1' S1' 90.2(2) . . . . ?
C3' C2' C1' S1' -89.4(3) . . . . ?
C18' S1' C1' C2' -57.2(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139154232
