#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:43:07 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242132.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_7242132
loop_
_publ_author_name
'Tan, Sang Loon'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Non-covalent interactions involving remote substituents influence the
 topologies of supramolecular chains featuring
 hydroxyl-O--H⋯O(hydroxyl) hydrogen bonding in crystals of
 (HOCH2CH2)2NC(S)N(H)(C6H4Y-4) for Y = H, Me, Cl and NO2
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1723
_journal_page_last               1743
_journal_paper_doi               10.1039/D0CE01810D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C11 H15 N3 O4 S'
_chemical_formula_sum            'C11 H15 N3 O4 S'
_chemical_formula_weight         285.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-29 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.050(3)
_cell_angle_beta                 108.737(4)
_cell_angle_gamma                114.559(4)
_cell_formula_units_Z            4
_cell_length_a                   10.8235(5)
_cell_length_b                   11.2124(5)
_cell_length_c                   12.3443(5)
_cell_measurement_reflns_used    8498
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5022
_cell_measurement_theta_min      2.2430
_cell_volume                     1274.54(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent Technologies SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5859
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.248
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2013)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5859
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0555P)²+0.6151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4753
_reflns_number_total             5859
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01810d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242130--7242133.cif.'
_cod_original_cell_volume        1274.53(11)
_cod_database_code               7242132
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.924
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.49065(5) 0.62736(5) 0.60685(4) 0.01865(12) Uani 1 1 d . . . . .
O1 O 0.16698(15) 0.81104(14) 0.62422(12) 0.0198(3) Uani 1 1 d D . . . .
H1O H 0.2543(13) 0.8634(19) 0.638(2) 0.030 Uiso 1 1 d D U . . .
O2 O 0.44094(16) 0.46874(14) 0.81315(13) 0.0230(3) Uani 1 1 d D . . . .
H2O H 0.481(3) 0.506(2) 0.7666(19) 0.034 Uiso 1 1 d D U . . .
O3 O 0.18815(17) 0.49237(16) 0.00661(13) 0.0301(4) Uani 1 1 d . . . . .
O4 O 0.13103(16) 0.65669(16) -0.01040(12) 0.0287(3) Uani 1 1 d . . . . .
N1 N 0.22939(17) 0.62933(16) 0.51687(13) 0.0150(3) Uani 1 1 d D . . . .
H1N H 0.184(2) 0.6740(19) 0.5299(19) 0.018 Uiso 1 1 d D U . . .
N2 N 0.31921(16) 0.64714(15) 0.71365(13) 0.0127(3) Uani 1 1 d . . . . .
N3 N 0.16505(17) 0.57851(17) 0.04687(14) 0.0217(4) Uani 1 1 d . . . . .
C1 C 0.34001(19) 0.63391(17) 0.61350(15) 0.0135(4) Uani 1 1 d . . . . .
C2 C 0.21563(18) 0.61148(18) 0.40008(15) 0.0134(4) Uani 1 1 d . . . . .
C3 C 0.24885(19) 0.51984(18) 0.35346(16) 0.0154(4) Uani 1 1 d . . . . .
H3 H 0.283176 0.465605 0.401175 0.018 Uiso 1 1 calc R U . . .
C4 C 0.2313(2) 0.50882(19) 0.23721(16) 0.0171(4) Uani 1 1 d . . . . .
H4 H 0.254979 0.447960 0.204776 0.020 Uiso 1 1 calc R U . . .
C5 C 0.17903(19) 0.58707(18) 0.16862(15) 0.0158(4) Uani 1 1 d . . . . .
C6 C 0.14012(19) 0.67472(19) 0.21221(16) 0.0167(4) Uani 1 1 d . . . . .
H6 H 0.101740 0.725757 0.163234 0.020 Uiso 1 1 calc R U . . .
C7 C 0.15830(19) 0.68630(19) 0.32833(16) 0.0158(4) Uani 1 1 d . . . . .
H7 H 0.131681 0.745475 0.359628 0.019 Uiso 1 1 calc R U . . .
C8 C 0.17783(19) 0.62465(18) 0.72071(16) 0.0151(4) Uani 1 1 d . . . . .
H8A H 0.168010 0.583973 0.790475 0.018 Uiso 1 1 calc R U . . .
H8B H 0.098972 0.561347 0.652136 0.018 Uiso 1 1 calc R U . . .
C9 C 0.1607(2) 0.7521(2) 0.72627(17) 0.0197(4) Uani 1 1 d . . . . .
H9A H 0.066418 0.732580 0.734497 0.024 Uiso 1 1 calc R U . . .
H9B H 0.238859 0.815542 0.795089 0.024 Uiso 1 1 calc R U . . .
C10 C 0.4393(2) 0.68652(19) 0.82511(15) 0.0164(4) Uani 1 1 d . . . . .
H10A H 0.430455 0.748159 0.876323 0.020 Uiso 1 1 calc R U . . .
H10B H 0.532226 0.734910 0.812200 0.020 Uiso 1 1 calc R U . . .
C11 C 0.4434(2) 0.5701(2) 0.88540(17) 0.0207(4) Uani 1 1 d . . . . .
H11A H 0.532481 0.602329 0.955283 0.025 Uiso 1 1 calc R U . . .
H11B H 0.358883 0.531461 0.910980 0.025 Uiso 1 1 calc R U . . .
S21 S 0.49397(5) 0.13042(5) 0.88624(4) 0.01729(12) Uani 1 1 d . . . . .
O21 O 0.15692(15) 0.30733(14) 0.68580(13) 0.0219(3) Uani 1 1 d D . . . .
H21O H 0.2417(14) 0.3622(19) 0.724(2) 0.033 Uiso 1 1 d D U . . .
O22 O 0.44733(16) -0.02540(14) 0.65048(12) 0.0223(3) Uani 1 1 d D . . . .
H22O H 0.488(3) 0.014(2) 0.7191(11) 0.033 Uiso 1 1 d D U . . .
O23 O 0.14670(17) -0.02670(15) 1.30089(13) 0.0281(3) Uani 1 1 d . . . . .
O24 O 0.11110(17) 0.14931(16) 1.29461(13) 0.0278(3) Uani 1 1 d . . . . .
N21 N 0.23420(17) 0.13540(16) 0.83230(13) 0.0154(3) Uani 1 1 d D . . . .
H21N H 0.185(2) 0.176(2) 0.7919(17) 0.018 Uiso 1 1 d D U . . .
N22 N 0.31869(16) 0.14788(15) 0.68384(13) 0.0128(3) Uani 1 1 d . . . . .
N23 N 0.14087(17) 0.06864(17) 1.25474(14) 0.0190(3) Uani 1 1 d . . . . .
C21 C 0.34269(19) 0.13727(17) 0.79648(15) 0.0128(3) Uani 1 1 d . . . . .
C22 C 0.21918(18) 0.11700(18) 0.94048(15) 0.0132(3) Uani 1 1 d . . . . .
C23 C 0.25300(19) 0.02655(18) 1.00722(16) 0.0148(4) Uani 1 1 d . . . . .
H23 H 0.292699 -0.024443 0.981623 0.018 Uiso 1 1 calc R U . . .
C24 C 0.22827(19) 0.01180(18) 1.11079(16) 0.0151(4) Uani 1 1 d . . . . .
H24 H 0.251755 -0.048671 1.157160 0.018 Uiso 1 1 calc R U . . .
C25 C 0.16879(19) 0.08624(18) 1.14628(15) 0.0143(4) Uani 1 1 d . . . . .
C26 C 0.13292(19) 0.17505(18) 1.08083(16) 0.0158(4) Uani 1 1 d . . . . .
H26 H 0.091636 0.224591 1.106239 0.019 Uiso 1 1 calc R U . . .
C27 C 0.15837(19) 0.19016(18) 0.97784(16) 0.0153(4) Uani 1 1 d . . . . .
H27 H 0.134418 0.250728 0.931911 0.018 Uiso 1 1 calc R U . . .
C28 C 0.17514(19) 0.12262(19) 0.59874(16) 0.0160(4) Uani 1 1 d . . . . .
H28A H 0.098449 0.059715 0.625128 0.019 Uiso 1 1 calc R U . . .
H28B H 0.163632 0.080188 0.523501 0.019 Uiso 1 1 calc R U . . .
C29 C 0.1543(2) 0.2480(2) 0.58145(17) 0.0216(4) Uani 1 1 d . . . . .
H29A H 0.232409 0.312359 0.557218 0.026 Uiso 1 1 calc R U . . .
H29B H 0.060250 0.226246 0.518946 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4362(2) 0.18829(18) 0.63739(16) 0.0156(4) Uani 1 1 d . . . . .
H30A H 0.530168 0.237362 0.701500 0.019 Uiso 1 1 calc R U . . .
H30B H 0.424864 0.249569 0.581483 0.019 Uiso 1 1 calc R U . . .
C31 C 0.4399(2) 0.07230(19) 0.57754(17) 0.0196(4) Uani 1 1 d . . . . .
H31A H 0.351602 0.030268 0.507253 0.024 Uiso 1 1 calc R U . . .
H31B H 0.525169 0.105716 0.552789 0.024 Uiso 1 1 calc R U . . .
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
C9 O1 H1O 106.5(17) . . ?
C11 O2 H2O 107.3(18) . . ?
C1 N1 C2 128.13(15) . . ?
C1 N1 H1N 113.5(14) . . ?
C2 N1 H1N 113.3(14) . . ?
C1 N2 C10 121.06(15) . . ?
C1 N2 C8 123.67(15) . . ?
C10 N2 C8 115.27(14) . . ?
O4 N3 O3 123.18(17) . . ?
O4 N3 C5 118.81(16) . . ?
O3 N3 C5 118.01(17) . . ?
N2 C1 N1 114.09(15) . . ?
N2 C1 S1 123.09(14) . . ?
N1 C1 S1 122.81(14) . . ?
C7 C2 C3 120.04(16) . . ?
C7 C2 N1 116.36(15) . . ?
C3 C2 N1 123.51(16) . . ?
C4 C3 C2 119.43(17) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 119.51(16) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.90(17) . . ?
C4 C5 N3 119.47(16) . . ?
C6 C5 N3 118.64(17) . . ?
C7 C6 C5 118.62(17) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C2 120.40(16) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
N2 C8 C9 112.49(15) . . ?
N2 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
O1 C9 C8 111.03(15) . . ?
O1 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
O1 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C11 113.17(15) . . ?
N2 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
O2 C11 C10 112.94(15) . . ?
O2 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
O2 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C29 O21 H21O 109.4(18) . . ?
C31 O22 H22O 107.3(18) . . ?
C21 N21 C22 128.95(15) . . ?
C21 N21 H21N 114.4(15) . . ?
C22 N21 H21N 113.4(14) . . ?
C21 N22 C30 121.47(15) . . ?
C21 N22 C28 123.44(15) . . ?
C30 N22 C28 115.08(14) . . ?
O23 N23 O24 123.19(17) . . ?
O23 N23 C25 118.50(15) . . ?
O24 N23 C25 118.30(16) . . ?
N22 C21 N21 113.74(15) . . ?
N22 C21 S21 123.10(13) . . ?
N21 C21 S21 123.14(14) . . ?
C23 C22 C27 119.85(16) . . ?
C23 C22 N21 124.12(16) . . ?
C27 C22 N21 115.92(16) . . ?
C24 C23 C22 119.61(16) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.40(17) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 121.89(17) . . ?
C26 C25 N23 119.00(16) . . ?
C24 C25 N23 119.10(16) . . ?
C27 C26 C25 118.63(16) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C22 120.61(17) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
N22 C28 C29 112.99(15) . . ?
N22 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
N22 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
O21 C29 C28 111.34(15) . . ?
O21 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
O21 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N22 C30 C31 113.18(15) . . ?
N22 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
N22 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.8 . . ?
O22 C31 C30 112.57(15) . . ?
O22 C31 H31A 109.1 . . ?
C30 C31 H31A 109.1 . . ?
O22 C31 H31B 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
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 C1 1.6900(18) . ?
O1 C9 1.431(2) . ?
O1 H1O 0.838(10) . ?
O2 C11 1.431(2) . ?
O2 H2O 0.837(10) . ?
O3 N3 1.234(2) . ?
O4 N3 1.227(2) . ?
N1 C1 1.375(2) . ?
N1 C2 1.406(2) . ?
N1 H1N 0.878(9) . ?
N2 C1 1.344(2) . ?
N2 C10 1.467(2) . ?
N2 C8 1.476(2) . ?
N3 C5 1.460(2) . ?
C2 C7 1.398(3) . ?
C2 C3 1.398(2) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.520(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.512(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
S21 C21 1.6893(18) . ?
O21 C29 1.436(2) . ?
O21 H21O 0.834(10) . ?
O22 C31 1.430(2) . ?
O22 H22O 0.838(10) . ?
O23 N23 1.227(2) . ?
O24 N23 1.228(2) . ?
N21 C21 1.374(2) . ?
N21 C22 1.402(2) . ?
N21 H21N 0.878(9) . ?
N22 C21 1.345(2) . ?
N22 C30 1.464(2) . ?
N22 C28 1.477(2) . ?
N23 C25 1.461(2) . ?
C22 C23 1.399(3) . ?
C22 C27 1.401(2) . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.518(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.516(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
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
C10 N2 C1 N1 -164.65(15) . . . . ?
C8 N2 C1 N1 15.0(2) . . . . ?
C10 N2 C1 S1 13.9(2) . . . . ?
C8 N2 C1 S1 -166.45(13) . . . . ?
C2 N1 C1 N2 -177.54(17) . . . . ?
C2 N1 C1 S1 3.9(3) . . . . ?
C1 N1 C2 C7 -141.22(19) . . . . ?
C1 N1 C2 C3 42.1(3) . . . . ?
C7 C2 C3 C4 3.2(3) . . . . ?
N1 C2 C3 C4 179.72(17) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C3 C4 C5 N3 178.00(16) . . . . ?
O4 N3 C5 C4 -173.55(17) . . . . ?
O3 N3 C5 C4 6.5(3) . . . . ?
O4 N3 C5 C6 6.0(3) . . . . ?
O3 N3 C5 C6 -173.95(17) . . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
N3 C5 C6 C7 -177.69(16) . . . . ?
C5 C6 C7 C2 0.4(3) . . . . ?
C3 C2 C7 C6 -2.9(3) . . . . ?
N1 C2 C7 C6 -179.66(16) . . . . ?
C1 N2 C8 C9 -94.7(2) . . . . ?
C10 N2 C8 C9 85.03(19) . . . . ?
N2 C8 C9 O1 61.7(2) . . . . ?
C1 N2 C10 C11 -97.8(2) . . . . ?
C8 N2 C10 C11 82.52(19) . . . . ?
N2 C10 C11 O2 52.5(2) . . . . ?
C30 N22 C21 N21 162.69(16) . . . . ?
C28 N22 C21 N21 -16.2(2) . . . . ?
C30 N22 C21 S21 -16.0(2) . . . . ?
C28 N22 C21 S21 165.12(13) . . . . ?
C22 N21 C21 N22 175.49(17) . . . . ?
C22 N21 C21 S21 -5.8(3) . . . . ?
C21 N21 C22 C23 -39.5(3) . . . . ?
C21 N21 C22 C27 144.25(19) . . . . ?
C27 C22 C23 C24 -1.1(3) . . . . ?
N21 C22 C23 C24 -177.19(17) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C23 C24 C25 N23 179.04(16) . . . . ?
O23 N23 C25 C26 166.39(17) . . . . ?
O24 N23 C25 C26 -12.8(3) . . . . ?
O23 N23 C25 C24 -12.5(3) . . . . ?
O24 N23 C25 C24 168.26(17) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
N23 C25 C26 C27 -179.38(16) . . . . ?
C25 C26 C27 C22 0.0(3) . . . . ?
C23 C22 C27 C26 0.8(3) . . . . ?
N21 C22 C27 C26 177.17(17) . . . . ?
C21 N22 C28 C29 94.7(2) . . . . ?
C30 N22 C28 C29 -84.23(19) . . . . ?
N22 C28 C29 O21 -63.9(2) . . . . ?
C21 N22 C30 C31 99.19(19) . . . . ?
C28 N22 C30 C31 -81.83(19) . . . . ?
N22 C30 C31 O22 -55.1(2) . . . . ?
