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#$Date: 2023-07-08 00:56:07 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131862.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_7131862
loop_
_publ_author_name
'Roy, Nabanita'
'Datta, Hemanta Kumar'
'Roy, Rajdip'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Designing vehicle-free anti-bacterial topical hydrogel from
 Fmoc-diphenylalanine
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC01922E
_journal_year                    2023
_chemical_absolute_configuration Nboc-L-Phenylalanine
_chemical_formula_moiety         'C7 H11 N2 O2 S, C14 H18 N O4'
_chemical_formula_sum            'C21 H29 N3 O6 S'
_chemical_formula_weight         451.53
_chemical_name_systematic        NbocF-MAF
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2022-05-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-04-13 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.532(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.809(4)
_cell_length_b                   6.008(2)
_cell_length_c                   17.143(6)
_cell_measurement_reflns_used    1300
_cell_measurement_temperature    197(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.45
_cell_volume                     1077.7(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      197.48
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_av_unetI/netI     0.1573
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10667
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.369
_diffrn_reflns_theta_min         2.455
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1377 before and 0.0935 after correction.
The Ratio of minimum to maximum transmission is 0.7772.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_preparation
'Gel to crystal transformation in methyl salicylate medium'
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 618 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.17(15)
_refine_ls_extinction_coef       0.026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3761
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0354P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.914
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                2268
_reflns_number_total             3761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01922e3.cif
_cod_data_source_block           mo_pd030322_0m_a
_cod_original_cell_volume        1077.6(7)
_cod_database_code               7131862
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2D-N2
 1.017 with sigma of 0.02
 H2E-N2
 1.017 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C20(H20), C16(H16), C19(H19), C17(H17), C9(H9), C10(H10), C11(H11),
 C13(H13), C12(H12)
3.d Idealised Me refined as rotating group:
 N3(H3D,H3E,H3F), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_olex2_submission_original_sample_id NR01064
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 -0.24749(19) 0.1826(3) 0.35519(12) 0.0298(6) Uani 1 1 d . . . . .
O3 O 0.3958(5) 0.7841(8) 0.3982(3) 0.0282(13) Uani 1 1 d . . . . .
O2 O 0.5474(5) 1.0501(9) 0.1585(3) 0.0283(13) Uani 1 1 d . . . . .
O1 O 0.5873(5) 0.6991(9) 0.1214(3) 0.0295(12) Uani 1 1 d . . . . .
O4 O 0.4417(5) 0.5010(9) 0.3265(3) 0.0340(14) Uani 1 1 d . . . . .
O5 O -0.2917(5) 0.2764(9) 0.4203(3) 0.0367(15) Uani 1 1 d . . . . .
O6 O -0.2722(5) -0.0493(9) 0.3353(3) 0.0347(14) Uani 1 1 d . . . . .
N3 N 0.4164(5) 0.2196(11) 0.4460(3) 0.0277(16) Uani 1 1 d . . . . .
H3D H 0.415758 0.318826 0.405767 0.033 Uiso 1 1 calc R U . . .
H3E H 0.398013 0.081275 0.424541 0.033 Uiso 1 1 calc R U . . .
H3F H 0.495070 0.218484 0.481040 0.033 Uiso 1 1 calc R U . . .
N1 N 0.4625(6) 0.7432(10) 0.2036(3) 0.0275(16) Uani 1 1 d . . . . .
H1 H 0.448067 0.599740 0.195821 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4164(6) 0.7011(15) 0.3347(4) 0.0244(17) Uani 1 1 d . . . . .
N2 N -0.3000(7) 0.3320(12) 0.2760(4) 0.0369(19) Uani 1 1 d D . . . .
C20 C 0.0003(7) 0.0426(14) 0.3769(4) 0.0269(19) Uani 1 1 d . . . . .
H20 H -0.034119 -0.093487 0.352570 0.032 Uiso 1 1 calc R U . . .
C15 C -0.0802(7) 0.2178(12) 0.3812(4) 0.0219(17) Uani 1 1 d . . . . .
C4 C 0.6869(7) 0.7634(13) 0.0806(4) 0.0266(19) Uani 1 1 d . . . . .
C16 C -0.0307(7) 0.4211(13) 0.4124(4) 0.0262(19) Uani 1 1 d . . . . .
H16 H -0.085516 0.543960 0.413558 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5340(8) 0.8469(14) 0.1607(4) 0.028(2) Uani 1 1 d . . . . .
C19 C 0.1313(8) 0.0638(14) 0.4078(4) 0.0282(19) Uani 1 1 d . . . . .
H19 H 0.186132 -0.057818 0.404960 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2690(7) 0.9309(13) 0.2256(4) 0.0279(19) Uani 1 1 d . . . . .
H7A H 0.236328 1.006219 0.267759 0.033 Uiso 1 1 calc R U . . .
H7B H 0.268037 1.040404 0.182281 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1821(7) 0.2615(12) 0.4428(4) 0.0229(18) Uani 1 1 d . . . . .
C21 C 0.3196(7) 0.2847(14) 0.4891(4) 0.0277(19) Uani 1 1 d . . . . .
H21A H 0.334812 0.441960 0.506010 0.033 Uiso 1 1 calc R U . . .
H21B H 0.332938 0.193546 0.538584 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1012(7) 0.4418(14) 0.4421(4) 0.0285(19) Uani 1 1 d . . . . .
H17 H 0.136479 0.581477 0.462161 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4077(7) 0.8562(13) 0.2622(4) 0.0255(19) Uani 1 1 d . . . . .
H6 H 0.460313 0.991645 0.281444 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1823(7) 0.7426(13) 0.1918(5) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.7212(7) 0.5451(14) 0.0491(5) 0.040(2) Uani 1 1 d . . . . .
H2A H 0.750593 0.441473 0.094125 0.061 Uiso 1 1 calc R U . . .
H2B H 0.789483 0.568064 0.021645 0.061 Uiso 1 1 calc R U . . .
H2C H 0.645917 0.482981 0.011070 0.061 Uiso 1 1 calc R U . . .
C9 C 0.1303(8) 0.6063(13) 0.2406(5) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.145072 0.640801 0.296266 0.038 Uiso 1 1 calc R U . . .
C1 C 0.6340(8) 0.9223(14) 0.0120(4) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.556199 0.859206 -0.023223 0.055 Uiso 1 1 calc R U . . .
H1B H 0.697728 0.945790 -0.019057 0.055 Uiso 1 1 calc R U . . .
H1C H 0.613880 1.064837 0.033671 0.055 Uiso 1 1 calc R U . . .
C10 C 0.0578(8) 0.4223(15) 0.2107(5) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.024107 0.331197 0.245676 0.049 Uiso 1 1 calc R U . . .
C11 C 0.0342(8) 0.3702(14) 0.1300(5) 0.036(2) Uani 1 1 d . . . . .
H11 H -0.013929 0.241614 0.109089 0.044 Uiso 1 1 calc R U . . .
C13 C 0.1548(7) 0.6926(16) 0.1098(4) 0.033(2) Uani 1 1 d . . . . .
H13 H 0.186580 0.785461 0.074368 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8017(8) 0.8554(14) 0.1428(5) 0.036(2) Uani 1 1 d . . . . .
H3A H 0.781855 1.004930 0.159014 0.054 Uiso 1 1 calc R U . . .
H3B H 0.875536 0.862738 0.119410 0.054 Uiso 1 1 calc R U . . .
H3C H 0.821620 0.757642 0.190097 0.054 Uiso 1 1 calc R U . . .
C12 C 0.0818(8) 0.5089(16) 0.0801(5) 0.040(2) Uani 1 1 d . . . . .
H12 H 0.063865 0.476801 0.024071 0.048 Uiso 1 1 calc R U . . .
H2D H -0.345(9) 0.230(14) 0.233(4) 0.10(4) Uiso 1 1 d D . . . .
H2E H -0.319(13) 0.495(7) 0.271(8) 0.18(6) 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
O5 S1 O6 118.9(3) . . ?
O5 S1 N2 108.7(4) . . ?
O5 S1 C15 106.1(3) . . ?
O6 S1 N2 109.6(4) . . ?
O6 S1 C15 107.0(3) . . ?
N2 S1 C15 105.6(4) . . ?
C5 O1 C4 121.7(6) . . ?
H3D N3 H3E 109.5 . . ?
H3D N3 H3F 109.5 . . ?
H3E N3 H3F 109.5 . . ?
C21 N3 H3D 109.5 . . ?
C21 N3 H3E 109.5 . . ?
C21 N3 H3F 109.5 . . ?
C5 N1 H1 118.3 . . ?
C5 N1 C6 123.4(7) . . ?
C6 N1 H1 118.3 . . ?
O3 C14 C6 117.9(7) . . ?
O4 C14 O3 124.5(7) . . ?
O4 C14 C6 117.6(6) . . ?
S1 N2 H2D 107(6) . . ?
S1 N2 H2E 130(8) . . ?
H2D N2 H2E 119(10) . . ?
C15 C20 H20 119.8 . . ?
C15 C20 C19 120.4(8) . . ?
C19 C20 H20 119.8 . . ?
C20 C15 S1 121.0(6) . . ?
C20 C15 C16 120.3(7) . . ?
C16 C15 S1 118.4(6) . . ?
O1 C4 C2 102.5(6) . . ?
O1 C4 C1 110.9(6) . . ?
O1 C4 C3 109.0(6) . . ?
C2 C4 C1 110.6(6) . . ?
C2 C4 C3 109.7(7) . . ?
C1 C4 C3 113.5(7) . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.7(7) . . ?
C17 C16 H16 120.7 . . ?
O2 C5 O1 125.3(8) . . ?
O2 C5 N1 124.3(8) . . ?
O1 C5 N1 110.4(7) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.1(8) . . ?
C18 C19 H19 119.9 . . ?
H7A C7 H7B 107.8 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C8 C7 C6 113.0(6) . . ?
C19 C18 C21 122.8(7) . . ?
C19 C18 C17 119.1(7) . . ?
C17 C18 C21 117.9(7) . . ?
N3 C21 C18 116.2(6) . . ?
N3 C21 H21A 108.2 . . ?
N3 C21 H21B 108.2 . . ?
C18 C21 H21A 108.2 . . ?
C18 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(7) . . ?
C18 C17 H17 119.4 . . ?
N1 C6 C14 108.8(6) . . ?
N1 C6 C7 112.2(6) . . ?
N1 C6 H6 108.2 . . ?
C14 C6 C7 111.2(6) . . ?
C14 C6 H6 108.2 . . ?
C7 C6 H6 108.2 . . ?
C9 C8 C7 121.6(7) . . ?
C9 C8 C13 117.7(8) . . ?
C13 C8 C7 120.6(7) . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.9(8) . . ?
C10 C9 H9 119.1 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(8) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.7(8) . . ?
C12 C11 H11 120.6 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(8) . . ?
C12 C13 H13 119.9 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(8) . . ?
C13 C12 H12 119.3 . . ?
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 O5 1.436(5) . ?
S1 O6 1.443(6) . ?
S1 N2 1.607(7) . ?
S1 C15 1.763(7) . ?
O3 C14 1.267(8) . ?
O2 C5 1.231(9) . ?
O1 C4 1.475(8) . ?
O1 C5 1.330(9) . ?
O4 C14 1.249(10) . ?
N3 H3D 0.9100 . ?
N3 H3E 0.9100 . ?
N3 H3F 0.9100 . ?
N3 C21 1.477(9) . ?
N1 H1 0.8800 . ?
N1 C5 1.347(9) . ?
N1 C6 1.455(9) . ?
C14 C6 1.537(10) . ?
N2 H2D 0.99(3) . ?
N2 H2E 1.00(3) . ?
C20 H20 0.9500 . ?
C20 C15 1.380(10) . ?
C20 C19 1.388(10) . ?
C15 C16 1.386(10) . ?
C4 C2 1.499(11) . ?
C4 C1 1.511(10) . ?
C4 C3 1.523(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.380(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.540(10) . ?
C7 C8 1.491(10) . ?
C18 C21 1.505(10) . ?
C18 C17 1.390(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C17 H17 0.9500 . ?
C6 H6 1.0000 . ?
C8 C9 1.386(10) . ?
C8 C13 1.395(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.378(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.377(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(11) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C12 H12 0.9500 . ?
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
S1 C15 C16 C17 172.4(5) . . . . ?
O3 C14 C6 N1 167.1(6) . . . . ?
O3 C14 C6 C7 -68.9(8) . . . . ?
O4 C14 C6 N1 -13.8(9) . . . . ?
O4 C14 C6 C7 110.2(7) . . . . ?
O5 S1 C15 C20 130.6(6) . . . . ?
O5 S1 C15 C16 -44.2(6) . . . . ?
O6 S1 C15 C20 2.6(7) . . . . ?
O6 S1 C15 C16 -172.1(6) . . . . ?
N2 S1 C15 C20 -114.1(6) . . . . ?
N2 S1 C15 C16 71.2(6) . . . . ?
C20 C15 C16 C17 -2.5(11) . . . . ?
C20 C19 C18 C21 170.0(6) . . . . ?
C20 C19 C18 C17 -3.9(11) . . . . ?
C15 C20 C19 C18 -0.4(10) . . . . ?
C15 C16 C17 C18 -1.9(11) . . . . ?
C4 O1 C5 O2 10.3(11) . . . . ?
C4 O1 C5 N1 -169.8(6) . . . . ?
C5 O1 C4 C2 177.4(6) . . . . ?
C5 O1 C4 C1 -64.5(8) . . . . ?
C5 O1 C4 C3 61.1(8) . . . . ?
C5 N1 C6 C14 -141.4(7) . . . . ?
C5 N1 C6 C7 95.1(8) . . . . ?
C19 C20 C15 S1 -171.1(5) . . . . ?
C19 C20 C15 C16 3.6(11) . . . . ?
C19 C18 C21 N3 55.3(10) . . . . ?
C19 C18 C17 C16 5.0(11) . . . . ?
C7 C8 C9 C10 -175.1(7) . . . . ?
C7 C8 C13 C12 175.4(7) . . . . ?
C21 C18 C17 C16 -169.1(6) . . . . ?
C17 C18 C21 N3 -130.8(7) . . . . ?
C6 N1 C5 O2 -9.6(12) . . . . ?
C6 N1 C5 O1 170.5(6) . . . . ?
C6 C7 C8 C9 81.0(9) . . . . ?
C6 C7 C8 C13 -96.4(8) . . . . ?
C8 C7 C6 N1 58.6(8) . . . . ?
C8 C7 C6 C14 -63.6(8) . . . . ?
C8 C9 C10 C11 -0.6(12) . . . . ?
C8 C13 C12 C11 0.0(12) . . . . ?
C9 C8 C13 C12 -2.1(11) . . . . ?
C9 C10 C11 C12 -1.6(12) . . . . ?
C10 C11 C12 C13 1.9(13) . . . . ?
C13 C8 C9 C10 2.4(12) . . . . ?
