#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/14/7151430.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_7151430
loop_
_publ_author_name
'Stones, Graham'
'Argouarch, Gilles'
'Kennedy, Alan R.'
'Sherrington, David C.'
'Gibson, Colin L.'
_publ_section_title
;
 The synthesis of an isopropyl substituted 1,4,7-triazacyclononane via
 an in situ sequential macrocyclisation method
;
_journal_issue                   13
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              2357
_journal_paper_doi               10.1039/b302887a
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C30 H39 N3 O6 S3'
_chemical_formula_weight         633.82
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.555(3)
_cell_length_b                   19.555(3)
_cell_length_c                   15.475(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      8.86
_cell_measurement_theta_min      6.33
_cell_volume                     5124.8(17)
_computing_data_collection       'Rigaku control software'
_computing_data_reduction        texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       'omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8543
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cut
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7639
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0570P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                5086
_reflns_number_total             7639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302887a.txt
_cod_data_source_block           g11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.0000P] 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^)+(0.0570P)^2^+0.0000P] 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        5125.2(17)
_cod_original_sg_symbol_H-M      P65
_cod_database_code               7151430
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'x-y, x, z+5/6'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.69102(5) 0.28606(5) 0.72057(6) 0.02566(19) Uani 1 d . . .
S2 S 0.88531(5) 0.20406(5) 0.50484(6) 0.0306(2) Uani 1 d . . .
S3 S 0.59097(5) 0.01383(5) 0.67879(6) 0.02537(19) Uani 1 d . . .
O1 O 0.65029(14) 0.23640(14) 0.79310(17) 0.0315(6) Uani 1 d . . .
O2 O 0.64694(15) 0.30390(15) 0.65926(18) 0.0362(6) Uani 1 d . . .
O3 O 0.92133(15) 0.28820(15) 0.51076(19) 0.0401(7) Uani 1 d . . .
O4 O 0.91568(15) 0.16264(18) 0.55302(19) 0.0411(7) Uani 1 d . . .
O5 O 0.57728(15) -0.06209(14) 0.64956(18) 0.0345(6) Uani 1 d . . .
O6 O 0.55602(15) 0.01954(16) 0.75748(16) 0.0329(6) Uani 1 d . . .
N1 N 0.73079(16) 0.24146(16) 0.66766(19) 0.0237(6) Uani 1 d . . .
N2 N 0.79325(17) 0.16727(17) 0.53478(19) 0.0279(7) Uani 1 d . . .
N3 N 0.68681(16) 0.07215(16) 0.68745(19) 0.0242(6) Uani 1 d . . .
C1 C 0.7209(2) 0.13001(19) 0.7585(2) 0.0242(7) Uani 1 d . . .
H1 H 0.6761 0.1296 0.7901 0.029 Uiso 1 calc R . .
C2 C 0.77381(19) 0.21375(19) 0.7237(2) 0.0236(7) Uani 1 d . . .
H2A H 0.7971 0.2505 0.7731 0.028 Uiso 1 calc R . .
H2B H 0.8176 0.2151 0.6903 0.028 Uiso 1 calc R . .
C3 C 0.7674(2) 0.2753(2) 0.5831(2) 0.0293(8) Uani 1 d . . .
H3A H 0.8250 0.3100 0.5911 0.035 Uiso 1 calc R . .
H3B H 0.7459 0.3083 0.5612 0.035 Uiso 1 calc R . .
C4 C 0.7531(2) 0.2128(2) 0.5164(3) 0.0316(8) Uani 1 d . . .
H4A H 0.6955 0.1756 0.5124 0.038 Uiso 1 calc R . .
H4B H 0.7710 0.2387 0.4593 0.038 Uiso 1 calc R . .
C5 C 0.7474(2) 0.0809(2) 0.5412(2) 0.0294(8) Uani 1 d . . .
H5A H 0.7743 0.0580 0.5079 0.035 Uiso 1 calc R . .
H5B H 0.6946 0.0618 0.5153 0.035 Uiso 1 calc R . .
C6 C 0.7376(2) 0.0527(2) 0.6345(3) 0.0307(8) Uani 1 d . . .
H6A H 0.7149 -0.0053 0.6346 0.037 Uiso 1 calc R . .
H6B H 0.7904 0.0766 0.6617 0.037 Uiso 1 calc R . .
C7 C 0.7144(3) 0.0243(3) 0.8580(3) 0.0519(12) Uani 1 d . . .
H7A H 0.7426 0.0135 0.9035 0.078 Uiso 1 calc R . .
H7B H 0.7016 -0.0134 0.8106 0.078 Uiso 1 calc R . .
H7C H 0.6655 0.0191 0.8817 0.078 Uiso 1 calc R . .
C8 C 0.7664(2) 0.1080(2) 0.8241(3) 0.0334(9) Uani 1 d . . .
H8 H 0.8133 0.1110 0.7946 0.040 Uiso 1 calc R . .
C9 C 0.7951(3) 0.1650(3) 0.9013(3) 0.0469(11) Uani 1 d . . .
H9A H 0.7515 0.1712 0.9232 0.070 Uiso 1 calc R . .
H9B H 0.8385 0.2165 0.8828 0.070 Uiso 1 calc R . .
H9C H 0.8138 0.1438 0.9472 0.070 Uiso 1 calc R . .
C10 C 0.7673(2) 0.3759(2) 0.7622(2) 0.0274(8) Uani 1 d . . .
C11 C 0.7769(2) 0.3854(2) 0.8500(3) 0.0334(8) Uani 1 d . . .
H11 H 0.7450 0.3428 0.8876 0.040 Uiso 1 calc R . .
C12 C 0.8340(2) 0.4580(2) 0.8835(3) 0.0419(10) Uani 1 d . . .
H12 H 0.8395 0.4652 0.9444 0.050 Uiso 1 calc R . .
C13 C 0.8825(2) 0.5192(2) 0.8297(3) 0.0411(11) Uani 1 d . . .
C14 C 0.8723(2) 0.5082(2) 0.7410(3) 0.0435(11) Uani 1 d . . .
H14 H 0.9061 0.5502 0.7036 0.052 Uiso 1 calc R . .
C15 C 0.8144(2) 0.4380(2) 0.7052(3) 0.0345(9) Uani 1 d . . .
H15 H 0.8067 0.4320 0.6445 0.041 Uiso 1 calc R . .
C16 C 0.9465(3) 0.5961(3) 0.8673(4) 0.0649(17) Uani 1 d . . .
H16A H 0.9239 0.6141 0.9123 0.097 Uiso 1 calc R . .
H16B H 0.9692 0.6360 0.8216 0.097 Uiso 1 calc R . .
H16C H 0.9879 0.5880 0.8925 0.097 Uiso 1 calc R . .
C17 C 0.8830(2) 0.1783(2) 0.3949(2) 0.0276(8) Uani 1 d . . .
C18 C 0.8788(2) 0.2259(2) 0.3311(3) 0.0360(9) Uani 1 d . . .
H18 H 0.8800 0.2737 0.3456 0.043 Uiso 1 calc R . .
C19 C 0.8727(3) 0.2022(2) 0.2456(3) 0.0416(10) Uani 1 d . . .
H19 H 0.8708 0.2352 0.2018 0.050 Uiso 1 calc R . .
C20 C 0.8694(2) 0.1330(2) 0.2219(3) 0.0372(9) Uani 1 d . . .
C21 C 0.8748(2) 0.0869(2) 0.2876(3) 0.0377(10) Uani 1 d . . .
H21 H 0.8738 0.0392 0.2730 0.045 Uiso 1 calc R . .
C22 C 0.8815(2) 0.1091(2) 0.3731(3) 0.0335(9) Uani 1 d . . .
H22 H 0.8850 0.0769 0.4168 0.040 Uiso 1 calc R . .
C23 C 0.8605(3) 0.1072(3) 0.1292(3) 0.0567(13) Uani 1 d . . .
H23A H 0.8361 0.1323 0.0962 0.085 Uiso 1 calc R . .
H23B H 0.8269 0.0497 0.1259 0.085 Uiso 1 calc R . .
H23C H 0.9126 0.1229 0.1049 0.085 Uiso 1 calc R . .
C24 C 0.55739(19) 0.0518(2) 0.5958(2) 0.0242(7) Uani 1 d . . .
C25 C 0.54631(19) 0.1155(2) 0.6142(2) 0.0267(8) Uani 1 d . . .
H25 H 0.5525 0.1351 0.6715 0.032 Uiso 1 calc R . .
C26 C 0.5263(2) 0.1495(2) 0.5481(3) 0.0303(8) Uani 1 d . . .
H26 H 0.5205 0.1940 0.5601 0.036 Uiso 1 calc R . .
C27 C 0.5143(2) 0.1197(2) 0.4638(3) 0.0297(8) Uani 1 d . . .
C28 C 0.5236(2) 0.0555(2) 0.4477(2) 0.0309(8) Uani 1 d . . .
H28 H 0.5150 0.0342 0.3909 0.037 Uiso 1 calc R . .
C29 C 0.5452(2) 0.0212(2) 0.5128(2) 0.0306(8) Uani 1 d . . .
H29 H 0.5515 -0.0230 0.5006 0.037 Uiso 1 calc R . .
C30 C 0.4937(2) 0.1587(3) 0.3916(3) 0.0420(10) Uani 1 d . . .
H30A H 0.5390 0.2112 0.3801 0.063 Uiso 1 calc R . .
H30B H 0.4482 0.1638 0.4089 0.063 Uiso 1 calc R . .
H30C H 0.4806 0.1263 0.3393 0.063 Uiso 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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'
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 S1 O2 118.87(16) . . ?
O1 S1 N1 106.22(15) . . ?
O2 S1 N1 107.43(16) . . ?
O1 S1 C10 107.18(17) . . ?
O2 S1 C10 108.09(16) . . ?
N1 S1 C10 108.73(16) . . ?
O4 S2 O3 120.80(18) . . ?
O4 S2 N2 106.28(16) . . ?
O3 S2 N2 106.73(16) . . ?
O4 S2 C17 107.40(18) . . ?
O3 S2 C17 108.44(17) . . ?
N2 S2 C17 106.34(16) . . ?
O6 S3 O5 119.85(16) . . ?
O6 S3 N3 107.51(16) . . ?
O5 S3 N3 107.48(16) . . ?
O6 S3 C24 107.13(16) . . ?
O5 S3 C24 106.72(17) . . ?
N3 S3 C24 107.62(15) . . ?
C3 N1 C2 116.4(3) . . ?
C3 N1 S1 117.0(2) . . ?
C2 N1 S1 113.9(2) . . ?
C5 N2 C4 120.2(3) . . ?
C5 N2 S2 115.5(2) . . ?
C4 N2 S2 118.6(2) . . ?
C1 N3 C6 120.4(3) . . ?
C1 N3 S3 121.0(2) . . ?
C6 N3 S3 117.2(2) . . ?
N3 C1 C2 111.3(3) . . ?
N3 C1 C8 112.2(3) . . ?
C2 C1 C8 110.7(3) . . ?
N3 C1 H1 107.5 . . ?
C2 C1 H1 107.5 . . ?
C8 C1 H1 107.5 . . ?
N1 C2 C1 113.0(3) . . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C4 112.9(3) . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N2 C4 C3 114.5(3) . . ?
N2 C4 H4A 108.6 . . ?
C3 C4 H4A 108.6 . . ?
N2 C4 H4B 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
N2 C5 C6 112.0(3) . . ?
N2 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N3 C6 C5 114.4(3) . . ?
N3 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C7 C8 C9 108.5(4) . . ?
C7 C8 C1 110.9(3) . . ?
C9 C8 C1 111.1(3) . . ?
C7 C8 H8 108.7 . . ?
C9 C8 H8 108.7 . . ?
C1 C8 H8 108.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 121.2(3) . . ?
C11 C10 S1 119.1(3) . . ?
C15 C10 S1 119.6(3) . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 C16 119.9(5) . . ?
C14 C13 C16 121.3(5) . . ?
C15 C14 C13 122.1(4) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C10 117.6(4) . . ?
C14 C15 H15 121.2 . . ?
C10 C15 H15 121.2 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 120.3(4) . . ?
C22 C17 S2 119.9(3) . . ?
C18 C17 S2 119.7(3) . . ?
C19 C18 C17 118.6(4) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C20 C19 C18 122.6(4) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 117.4(4) . . ?
C19 C20 C23 121.8(4) . . ?
C21 C20 C23 120.8(4) . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C17 119.7(4) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 120.3(3) . . ?
C29 C24 S3 120.8(3) . . ?
C25 C24 S3 118.8(3) . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 118.5(3) . . ?
C28 C27 C30 121.0(4) . . ?
C26 C27 C30 120.5(3) . . ?
C27 C28 C29 121.3(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C28 119.5(3) . . ?
C24 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
S1 O1 1.437(3) . ?
S1 O2 1.437(3) . ?
S1 N1 1.647(3) . ?
S1 C10 1.762(4) . ?
S2 O4 1.431(3) . ?
S2 O3 1.433(3) . ?
S2 N2 1.636(3) . ?
S2 C17 1.768(4) . ?
S3 O6 1.428(3) . ?
S3 O5 1.443(3) . ?
S3 N3 1.641(3) . ?
S3 C24 1.766(4) . ?
N1 C3 1.480(4) . ?
N1 C2 1.487(4) . ?
N2 C5 1.467(4) . ?
N2 C4 1.481(5) . ?
N3 C1 1.476(4) . ?
N3 C6 1.476(5) . ?
C1 C2 1.532(5) . ?
C1 C8 1.548(5) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.516(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.522(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.524(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.536(6) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.372(6) . ?
C10 C15 1.407(5) . ?
C11 C12 1.395(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(6) . ?
C13 C16 1.511(6) . ?
C14 C15 1.386(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.382(5) . ?
C17 C18 1.387(5) . ?
C18 C19 1.387(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(6) . ?
C20 C23 1.502(6) . ?
C21 C22 1.378(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.386(5) . ?
C24 C25 1.396(5) . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(5) . ?
C27 C30 1.516(5) . ?
C28 C29 1.389(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
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
O1 S1 N1 C3 172.0(2) . . . . ?
O2 S1 N1 C3 43.8(3) . . . . ?
C10 S1 N1 C3 -72.9(3) . . . . ?
O1 S1 N1 C2 -47.6(3) . . . . ?
O2 S1 N1 C2 -175.8(2) . . . . ?
C10 S1 N1 C2 67.5(3) . . . . ?
O4 S2 N2 C5 -44.3(3) . . . . ?
O3 S2 N2 C5 -174.4(3) . . . . ?
C17 S2 N2 C5 69.9(3) . . . . ?
O4 S2 N2 C4 162.2(3) . . . . ?
O3 S2 N2 C4 32.1(3) . . . . ?
C17 S2 N2 C4 -83.6(3) . . . . ?
O6 S3 N3 C1 -12.1(3) . . . . ?
O5 S3 N3 C1 -142.4(2) . . . . ?
C24 S3 N3 C1 103.0(3) . . . . ?
O6 S3 N3 C6 154.6(3) . . . . ?
O5 S3 N3 C6 24.3(3) . . . . ?
C24 S3 N3 C6 -90.3(3) . . . . ?
C6 N3 C1 C2 69.2(4) . . . . ?
S3 N3 C1 C2 -124.6(3) . . . . ?
C6 N3 C1 C8 -55.5(4) . . . . ?
S3 N3 C1 C8 110.8(3) . . . . ?
C3 N1 C2 C1 -130.2(3) . . . . ?
S1 N1 C2 C1 89.1(3) . . . . ?
N3 C1 C2 N1 60.8(4) . . . . ?
C8 C1 C2 N1 -173.7(3) . . . . ?
C2 N1 C3 C4 78.9(4) . . . . ?
S1 N1 C3 C4 -141.6(3) . . . . ?
C5 N2 C4 C3 123.5(3) . . . . ?
S2 N2 C4 C3 -84.3(4) . . . . ?
N1 C3 C4 N2 -67.8(4) . . . . ?
C4 N2 C5 C6 -104.6(4) . . . . ?
S2 N2 C5 C6 102.3(3) . . . . ?
C1 N3 C6 C5 -111.9(3) . . . . ?
S3 N3 C6 C5 81.4(3) . . . . ?
N2 C5 C6 N3 68.4(4) . . . . ?
N3 C1 C8 C7 -54.3(4) . . . . ?
C2 C1 C8 C7 -179.2(4) . . . . ?
N3 C1 C8 C9 -175.1(3) . . . . ?
C2 C1 C8 C9 59.9(4) . . . . ?
O1 S1 C10 C11 0.3(3) . . . . ?
O2 S1 C10 C11 129.5(3) . . . . ?
N1 S1 C10 C11 -114.1(3) . . . . ?
O1 S1 C10 C15 -176.3(3) . . . . ?
O2 S1 C10 C15 -47.0(3) . . . . ?
N1 S1 C10 C15 69.3(3) . . . . ?
C15 C10 C11 C12 0.4(6) . . . . ?
S1 C10 C11 C12 -176.1(3) . . . . ?
C10 C11 C12 C13 -2.2(6) . . . . ?
C11 C12 C13 C14 1.6(6) . . . . ?
C11 C12 C13 C16 -177.1(4) . . . . ?
C12 C13 C14 C15 0.8(6) . . . . ?
C16 C13 C14 C15 179.5(4) . . . . ?
C13 C14 C15 C10 -2.5(6) . . . . ?
C11 C10 C15 C14 1.8(5) . . . . ?
S1 C10 C15 C14 178.4(3) . . . . ?
O4 S2 C17 C22 22.2(3) . . . . ?
O3 S2 C17 C22 154.3(3) . . . . ?
N2 S2 C17 C22 -91.2(3) . . . . ?
O4 S2 C17 C18 -161.0(3) . . . . ?
O3 S2 C17 C18 -28.9(3) . . . . ?
N2 S2 C17 C18 85.6(3) . . . . ?
C22 C17 C18 C19 0.2(6) . . . . ?
S2 C17 C18 C19 -176.6(3) . . . . ?
C17 C18 C19 C20 1.1(6) . . . . ?
C18 C19 C20 C21 -1.9(6) . . . . ?
C18 C19 C20 C23 178.2(4) . . . . ?
C19 C20 C21 C22 1.4(6) . . . . ?
C23 C20 C21 C22 -178.8(4) . . . . ?
C20 C21 C22 C17 -0.1(6) . . . . ?
C18 C17 C22 C21 -0.8(5) . . . . ?
S2 C17 C22 C21 176.0(3) . . . . ?
O6 S3 C24 C29 -146.8(3) . . . . ?
O5 S3 C24 C29 -17.3(3) . . . . ?
N3 S3 C24 C29 97.8(3) . . . . ?
O6 S3 C24 C25 35.7(3) . . . . ?
O5 S3 C24 C25 165.2(3) . . . . ?
N3 S3 C24 C25 -79.7(3) . . . . ?
C29 C24 C25 C26 -2.7(5) . . . . ?
S3 C24 C25 C26 174.8(3) . . . . ?
C24 C25 C26 C27 2.2(5) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C25 C26 C27 C30 -178.9(3) . . . . ?
C26 C27 C28 C29 -0.8(5) . . . . ?
C30 C27 C28 C29 177.7(3) . . . . ?
C25 C24 C29 C28 1.5(5) . . . . ?
S3 C24 C29 C28 -176.0(3) . . . . ?
C27 C28 C29 C24 0.3(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9942066
