#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:24:23 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301857 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/10/7111025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111025
loop_
_publ_author_name
'Hitotsuyanagi, Yukio'
'Hasuda, Tomoyo'
'Matsumoto, Yuji'
'Itokawa, Hideji'
'Takeya, Koichi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Degradation of an antitumour bicyclic hexapeptide RA-VII into
 cycloisodityrosines
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1633
_journal_paper_doi               10.1039/b004459h
_journal_year                    2000
_chemical_formula_moiety         'C27 H34 N2 O6 S '
_chemical_formula_sum            'C27 H34 N2 O6 S'
_chemical_formula_weight         514.64
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.359(3)
_cell_length_b                   21.465(5)
_cell_length_c                   9.991(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      27.0
_cell_volume                     1362.2(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9873
_diffrn_measured_fraction_theta_max 0.9873
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       ?w-2?q
_diffrn_radiation_type           'Cu K?a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5470
_diffrn_reflns_theta_full        67.61
_diffrn_reflns_theta_max         67.61
_diffrn_standards_decay_%        3.15
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_Flack   0.01(1)
_refine_ls_extinction_coef       0.078(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.444
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3946
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.0415
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[?s²(Fo) + 0.00003|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0308
_reflns_number_gt                3946
_reflns_number_total             2494
_reflns_threshold_expression     F²>3.0?s(F²)
_cod_data_source_file            b004459hsup1.cif
_cod_data_source_block           compound10
_cod_original_cell_volume        1362.2(7)
_cod_original_formula_sum        'C27 H34 N2 O6 S '
_cod_database_code               7111025
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+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_calc_flag
S(1) S -0.6971(1) -0.2012(2) -0.59766(9) 0.0888(3) Uani 1.00 d
O(1) O -1.1778(3) -0.5348(2) -0.4057(2) 0.0787(6) Uani 1.00 d
O(2) O -1.4288(3) -0.5088(3) -0.2118(2) 0.0834(7) Uani 1.00 d
O(3) O -0.4993(3) -0.2432(2) -0.3792(2) 0.0843(6) Uani 1.00 d
O(4) O -0.6215(2) -0.3623(2) -0.6194(1) 0.0561(5) Uani 1.00 d
O(5) O -1.1046(2) -0.2535(2) -0.8973(2) 0.0749(6) Uani 1.00 d
O(6) O -0.8126(2) -0.2191(2) -0.9937(2) 0.0635(5) Uani 1.00 d
N(1) N -0.9245(3) -0.3176(2) -0.5599(2) 0.0458(5) Uani 1.00 d
N(2) N -0.7978(3) -0.3070(2) -0.8778(2) 0.0489(5) Uani 1.00 d
C(1) C -1.1260(4) -0.5234(2) -0.5387(2) 0.0595(7) Uani 1.00 d
C(2) C -1.2538(4) -0.4852(3) -0.6165(3) 0.0610(8) Uani 1.00 d
C(3) C -1.1743(4) -0.4574(2) -0.7280(2) 0.0583(7) Uani 1.00 d
C(4) C -0.9654(4) -0.4667(3) -0.7591(2) 0.0494(6) Uani 1.00 d
C(5) C -0.8537(4) -0.5127(3) -0.6907(2) 0.0537(7) Uani 1.00 d
C(6) C -0.9330(4) -0.5422(2) -0.5812(2) 0.0597(7) Uani 1.00 d
C(7) C -1.1361(4) -0.4805(3) -0.3313(2) 0.0645(8) Uani 1.00 d
C(8) C -1.2714(4) -0.4668(3) -0.2302(2) 0.0661(8) Uani 1.00 d
C(9) C -1.2387(5) -0.4114(3) -0.1605(2) 0.0757(9) Uani 1.00 d
C(10) C -1.0778(5) -0.3714(3) -0.1915(2) 0.0739(9) Uani 1.00 d
C(11) C -0.9397(4) -0.3856(3) -0.2894(2) 0.0644(8) Uani 1.00 d
C(12) C -0.9740(4) -0.4412(3) -0.3576(2) 0.0683(8) Uani 1.00 d
C(13) C -1.5649(5) -0.4972(3) -0.1061(3) 0.108(1) Uani 1.00 d
C(14) C -0.7595(4) -0.3443(3) -0.3280(2) 0.0700(8) Uani 1.00 d
C(15) C -0.8275(4) -0.2952(3) -0.4329(2) 0.0560(7) Uani 1.00 d
C(16) C -0.6511(4) -0.2489(3) -0.4583(3) 0.0647(7) Uani 1.00 d
C(17) C -0.4782(5) -0.1495(3) -0.5795(4) 0.117(1) Uani 1.00 d
C(18) C -1.1510(4) -0.3059(3) -0.5820(3) 0.0712(9) Uani 1.00 d
C(19) C -0.8031(3) -0.3466(2) -0.6490(2) 0.0438(6) Uani 1.00 d
C(20) C -0.8913(3) -0.3548(3) -0.7949(2) 0.0451(6) Uani 1.00 d
C(21) C -0.5713(4) -0.3084(3) -0.9026(3) 0.0671(8) Uani 1.00 d
C(22) C -0.9202(4) -0.2586(3) -0.9207(2) 0.0527(7) Uani 1.00 d
C(23) C -0.9075(4) -0.1616(2) -1.0478(3) 0.0695(8) Uani 1.00 d
C(24) C -0.7297(5) -0.1332(3) -1.1213(3) 0.106(1) Uani 1.00 d
C(25) C -1.0921(6) -0.1775(3) -1.1447(3) 0.109(1) Uani 1.00 d
C(26) C -0.9673(6) -0.1201(3) -0.9361(3) 0.103(1) Uani 1.00 d
C(27) C -0.8587(4) -0.4210(3) -0.8474(2) 0.0550(7) Uani 1.00 d
H(1) H -1.4011 -0.4751 -0.5911 0.0865 Uiso 1.00 calc
H(2) H -1.2573 -0.4262 -0.7810 0.0706 Uiso 1.00 calc
H(3) H -0.7150 -0.5239 -0.7155 0.0592 Uiso 1.00 calc
H(4) H -0.8565 -0.5727 -0.5332 0.0790 Uiso 1.00 calc
H(5) H -1.3328 -0.4013 -0.0908 0.0834 Uiso 1.00 calc
H(6) H -1.0608 -0.3306 -0.1455 0.0808 Uiso 1.00 calc
H(7) H -0.8739 -0.4499 -0.4287 0.0882 Uiso 1.00 calc
H(8) H -1.6288 -0.4536 -0.1143 0.1514 Uiso 1.00 calc
H(9) H -1.4903 -0.4929 -0.0211 0.1288 Uiso 1.00 calc
H(10) H -1.6595 -0.5307 -0.1121 0.1645 Uiso 1.00 calc
H(11) H -0.6393 -0.3693 -0.3649 0.0782 Uiso 1.00 calc
H(12) H -0.7048 -0.3227 -0.2481 0.0762 Uiso 1.00 calc
H(13) H -0.9308 -0.2675 -0.3900 0.0693 Uiso 1.00 calc
H(14) H -0.3513 -0.1665 -0.5865 0.1583 Uiso 1.00 calc
H(15) H -0.4856 -0.1250 -0.4931 0.1575 Uiso 1.00 calc
H(16) H -0.4988 -0.1150 -0.6386 0.1650 Uiso 1.00 calc
H(17) H -1.0393 -0.3476 -0.8003 0.0451 Uiso 1.00 calc
H(18) H -0.5080 -0.3461 -0.8631 0.0965 Uiso 1.00 calc
H(19) H -0.5082 -0.2724 -0.8663 0.0999 Uiso 1.00 calc
H(20) H -0.5539 -0.3071 -0.9973 0.1047 Uiso 1.00 calc
H(21) H -0.6809 -0.1577 -1.1904 0.1508 Uiso 1.00 calc
H(22) H -0.6208 -0.1234 -1.0578 0.1481 Uiso 1.00 calc
H(23) H -0.7838 -0.0921 -1.1591 0.1384 Uiso 1.00 calc
H(24) H -1.1484 -0.1406 -1.1727 0.1318 Uiso 1.00 calc
H(25) H -1.1742 -0.2638 -0.5846 0.1154 Uiso 1.00 calc
H(26) H -1.2081 -0.3235 -0.6668 0.1218 Uiso 1.00 calc
H(27) H -1.2231 -0.3200 -0.5157 0.1140 Uiso 1.00 calc
H(28) H -1.0354 -0.2037 -1.2071 0.1607 Uiso 1.00 calc
H(29) H -1.2003 -0.2027 -1.1029 0.1559 Uiso 1.00 calc
H(30) H -0.8484 -0.1106 -0.8725 0.1324 Uiso 1.00 calc
H(31) H -1.0230 -0.0809 -0.9656 0.1148 Uiso 1.00 calc
H(32) H -1.0725 -0.1360 -0.8803 0.1081 Uiso 1.00 calc
H(33) H -0.7033 -0.4290 -0.8488 0.0626 Uiso 1.00 calc
H(34) H -0.9090 -0.4237 -0.9372 0.0721 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.031 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.333 0.557
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(16) S(1) C(17) 100.5(2) 1_555 1_555 yes
C(1) O(1) C(7) 108.1(2) 1_555 1_555 yes
C(8) O(2) C(13) 117.5(3) 1_555 1_555 yes
C(22) O(6) C(23) 121.7(2) 1_555 1_555 yes
C(15) N(1) C(18) 116.4(2) 1_555 1_555 yes
C(15) N(1) C(19) 119.3(2) 1_555 1_555 yes
C(18) N(1) C(19) 124.3(2) 1_555 1_555 yes
C(20) N(2) C(21) 120.5(2) 1_555 1_555 yes
C(20) N(2) C(22) 118.3(2) 1_555 1_555 yes
C(21) N(2) C(22) 120.9(2) 1_555 1_555 yes
O(1) C(1) C(2) 118.8(3) 1_555 1_555 yes
O(1) C(1) C(6) 119.5(3) 1_555 1_555 yes
C(2) C(1) C(6) 120.9(3) 1_555 1_555 yes
C(1) C(2) C(3) 119.1(3) 1_555 1_555 yes
C(2) C(3) C(4) 120.5(3) 1_555 1_555 yes
C(3) C(4) C(5) 117.9(3) 1_555 1_555 yes
C(3) C(4) C(27) 119.9(3) 1_555 1_555 yes
C(5) C(4) C(27) 121.4(3) 1_555 1_555 yes
C(4) C(5) C(6) 121.5(3) 1_555 1_555 yes
C(1) C(6) C(5) 118.2(3) 1_555 1_555 yes
O(1) C(7) C(8) 117.0(3) 1_555 1_555 yes
O(1) C(7) C(12) 122.5(3) 1_555 1_555 yes
C(8) C(7) C(12) 120.6(3) 1_555 1_555 yes
O(2) C(8) C(7) 116.2(3) 1_555 1_555 yes
O(2) C(8) C(9) 126.2(3) 1_555 1_555 yes
C(7) C(8) C(9) 117.5(3) 1_555 1_555 yes
C(8) C(9) C(10) 121.0(3) 1_555 1_555 yes
C(9) C(10) C(11) 121.6(3) 1_555 1_555 yes
C(10) C(11) C(12) 116.6(3) 1_555 1_555 yes
C(10) C(11) C(14) 124.5(3) 1_555 1_555 yes
C(12) C(11) C(14) 118.9(3) 1_555 1_555 yes
C(7) C(12) C(11) 122.6(3) 1_555 1_555 yes
C(11) C(14) C(15) 112.6(3) 1_555 1_555 yes
N(1) C(15) C(14) 117.3(2) 1_555 1_555 yes
N(1) C(15) C(16) 110.6(2) 1_555 1_555 yes
C(14) C(15) C(16) 112.0(2) 1_555 1_555 yes
S(1) C(16) O(3) 123.7(2) 1_555 1_555 yes
S(1) C(16) C(15) 114.7(2) 1_555 1_555 yes
O(3) C(16) C(15) 121.3(3) 1_555 1_555 yes
O(4) C(19) N(1) 121.8(2) 1_555 1_555 yes
O(4) C(19) C(20) 119.4(2) 1_555 1_555 yes
N(1) C(19) C(20) 118.6(2) 1_555 1_555 yes
N(2) C(20) C(19) 108.3(2) 1_555 1_555 yes
N(2) C(20) C(27) 113.1(2) 1_555 1_555 yes
C(19) C(20) C(27) 112.3(2) 1_555 1_555 yes
O(5) C(22) O(6) 125.2(3) 1_555 1_555 yes
O(5) C(22) N(2) 123.7(3) 1_555 1_555 yes
O(6) C(22) N(2) 111.1(2) 1_555 1_555 yes
O(6) C(23) C(24) 102.4(3) 1_555 1_555 yes
O(6) C(23) C(25) 109.7(3) 1_555 1_555 yes
O(6) C(23) C(26) 110.1(3) 1_555 1_555 yes
C(24) C(23) C(25) 110.7(3) 1_555 1_555 yes
C(24) C(23) C(26) 110.3(3) 1_555 1_555 yes
C(25) C(23) C(26) 113.1(3) 1_555 1_555 yes
C(4) C(27) C(20) 109.4(2) 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(16) 1.741(3) yes
S(1) C(17) 1.783(3) yes
O(1) C(1) 1.405(3) yes
O(1) C(7) 1.401(3) yes
O(2) C(8) 1.365(4) yes
O(2) C(13) 1.418(4) yes
O(3) C(16) 1.225(3) yes
O(4) C(19) 1.226(3) yes
O(5) C(22) 1.211(3) yes
O(6) C(22) 1.329(3) yes
O(6) C(23) 1.466(3) yes
N(1) C(15) 1.466(3) yes
N(1) C(18) 1.469(3) yes
N(1) C(19) 1.356(3) yes
N(2) C(20) 1.463(3) yes
N(2) C(21) 1.473(3) yes
N(2) C(22) 1.356(3) yes
C(1) C(2) 1.370(4) yes
C(1) C(6) 1.378(4) yes
C(2) C(3) 1.381(4) yes
C(3) C(4) 1.393(4) yes
C(4) C(5) 1.378(3) yes
C(4) C(27) 1.502(3) yes
C(5) C(6) 1.380(4) yes
C(7) C(8) 1.388(4) yes
C(7) C(12) 1.366(4) yes
C(8) C(9) 1.389(4) yes
C(9) C(10) 1.383(4) yes
C(10) C(11) 1.379(4) yes
C(11) C(12) 1.387(4) yes
C(11) C(14) 1.512(4) yes
C(14) C(15) 1.535(4) yes
C(15) C(16) 1.529(4) yes
C(19) C(20) 1.548(3) yes
C(20) C(27) 1.532(3) yes
C(23) C(24) 1.505(4) yes
C(23) C(25) 1.525(4) yes
C(23) C(26) 1.490(4) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) C(17) 3.293(4) 2_344
O(3) C(18) 3.352(4) 1_655
O(4) C(18) 3.233(4) 1_655
O(5) C(21) 3.191(4) 1_455
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
S(1) C(16) C(15) N(1) 35.2(3) 1_555 1_555 1_555 1_555 yes
S(1) C(16) C(15) C(14) 168.2(2) 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(2) C(3) 159.1(3) 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(6) C(5) -157.2(3) 1_555 1_555 1_555 1_555 yes
O(1) C(7) C(8) O(2) 1.5(4) 1_555 1_555 1_555 1_555 yes
O(1) C(7) C(8) C(9) -176.6(3) 1_555 1_555 1_555 1_555 yes
O(1) C(7) C(12) C(11) 176.1(3) 1_555 1_555 1_555 1_555 yes
O(2) C(8) C(7) C(12) 179.8(3) 1_555 1_555 1_555 1_555 yes
O(2) C(8) C(9) C(10) -177.5(3) 1_555 1_555 1_555 1_555 yes
O(3) C(16) S(1) C(17) -1.1(3) 1_555 1_555 1_555 1_555 yes
O(3) C(16) C(15) N(1) -150.4(3) 1_555 1_555 1_555 1_555 yes
O(3) C(16) C(15) C(14) -17.5(4) 1_555 1_555 1_555 1_555 yes
O(4) C(19) N(1) C(15) 10.3(4) 1_555 1_555 1_555 1_555 yes
O(4) C(19) N(1) C(18) -170.6(3) 1_555 1_555 1_555 1_555 yes
O(4) C(19) C(20) N(2) -74.1(3) 1_555 1_555 1_555 1_555 yes
O(4) C(19) C(20) C(27) 51.5(3) 1_555 1_555 1_555 1_555 yes
O(5) C(22) O(6) C(23) 3.9(4) 1_555 1_555 1_555 1_555 yes
O(5) C(22) N(2) C(20) -2.0(4) 1_555 1_555 1_555 1_555 yes
O(5) C(22) N(2) C(21) -176.1(3) 1_555 1_555 1_555 1_555 yes
O(6) C(22) N(2) C(20) 179.6(2) 1_555 1_555 1_555 1_555 yes
O(6) C(22) N(2) C(21) 5.5(4) 1_555 1_555 1_555 1_555 yes
N(1) C(15) C(14) C(11) -57.5(3) 1_555 1_555 1_555 1_555 yes
N(1) C(19) C(20) N(2) 101.0(3) 1_555 1_555 1_555 1_555 yes
N(1) C(19) C(20) C(27) -133.5(2) 1_555 1_555 1_555 1_555 yes
N(2) C(20) C(27) C(4) -178.2(2) 1_555 1_555 1_555 1_555 yes
N(2) C(22) O(6) C(23) -177.7(2) 1_555 1_555 1_555 1_555 yes
C(1) O(1) C(7) C(8) 144.7(3) 1_555 1_555 1_555 1_555 yes
C(1) O(1) C(7) C(12) -33.6(4) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -1.8(4) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(5) C(4) -1.8(4) 1_555 1_555 1_555 1_555 yes
C(2) C(1) O(1) C(7) -72.3(3) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(6) C(5) 12.1(4) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 11.6(4) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(27) -158.6(3) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(6) -10.4(4) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) -9.8(4) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(27) C(20) 50.3(3) 1_555 1_555 1_555 1_555 yes
C(4) C(27) C(20) C(19) 58.9(3) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(27) C(20) -119.5(3) 1_555 1_555 1_555 1_555 yes
C(6) C(1) O(1) C(7) 97.3(3) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(4) C(27) 160.2(3) 1_555 1_555 1_555 1_555 yes
C(7) C(8) O(2) C(13) 177.8(3) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) 0.3(5) 1_555 1_555 1_555 1_555 yes
C(7) C(12) C(11) C(10) 0.4(5) 1_555 1_555 1_555 1_555 yes
C(7) C(12) C(11) C(14) -178.4(3) 1_555 1_555 1_555 1_555 yes
C(8) C(7) C(12) C(11) -2.2(5) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(11) -2.2(5) 1_555 1_555 1_555 1_555 yes
C(9) C(8) O(2) C(13) -4.3(5) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(7) C(12) 1.8(5) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(12) 1.8(5) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(14) -179.5(3) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(14) C(15) -86.0(4) 1_555 1_555 1_555 1_555 yes
C(11) C(14) C(15) C(16) 173.0(2) 1_555 1_555 1_555 1_555 yes
C(12) C(11) C(14) C(15) 92.8(3) 1_555 1_555 1_555 1_555 yes
C(14) C(15) N(1) C(18) 109.0(3) 1_555 1_555 1_555 1_555 yes
C(14) C(15) N(1) C(19) -71.8(3) 1_555 1_555 1_555 1_555 yes
C(15) N(1) C(19) C(20) -164.6(2) 1_555 1_555 1_555 1_555 yes
C(15) C(16) S(1) C(17) 173.0(2) 1_555 1_555 1_555 1_555 yes
C(16) C(15) N(1) C(18) -120.8(3) 1_555 1_555 1_555 1_555 yes
C(16) C(15) N(1) C(19) 58.4(3) 1_555 1_555 1_555 1_555 yes
C(18) N(1) C(19) C(20) 14.5(4) 1_555 1_555 1_555 1_555 yes
C(19) C(20) N(2) C(21) 67.5(3) 1_555 1_555 1_555 1_555 yes
C(19) C(20) N(2) C(22) -106.6(2) 1_555 1_555 1_555 1_555 yes
C(21) N(2) C(20) C(27) -57.6(3) 1_555 1_555 1_555 1_555 yes
C(22) O(6) C(23) C(24) -179.9(3) 1_555 1_555 1_555 1_555 yes
C(22) O(6) C(23) C(25) -62.3(4) 1_555 1_555 1_555 1_555 yes
C(22) O(6) C(23) C(26) 62.8(4) 1_555 1_555 1_555 1_555 yes
C(22) N(2) C(20) C(27) 128.3(3) 1_555 1_555 1_555 1_555 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 11432285
