# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_003595
_database_code_depnum_ccdc_archive 'CCDC 1923120'
loop_
_audit_author_name
_audit_author_address
'Andre Alker'
;F Hoffmann La Roche AG
Germany
;
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H30 N2 O5 S'
_chemical_formula_weight         422.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.83040(10)
_cell_length_b                   12.83900(10)
_cell_length_c                   15.08690(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2291.56(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    35729
_cell_measurement_theta_min      3.7600
_cell_measurement_theta_max      68.0650

_exptl_crystal_description       stubby
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.526
_shelx_estimated_absorpt_T_min   0.657
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 0.83
_diffrn_reflns_number            51264
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.522
_diffrn_reflns_theta_max         68.096
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4179
_reflns_number_gt                4032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    XSHELL
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+0.2364P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1701 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4179
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.006

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 0.41330(6) 0.20465(4) 0.88477(4) 0.06003(18) Uani 1 1 d . . . . .
O2 O 0.5091(2) 0.13800(15) 0.87753(14) 0.0855(6) Uani 1 1 d . . . . .
O3 O 0.3040(2) 0.16878(18) 0.86118(14) 0.0883(7) Uani 1 1 d . . . . .
O4 O 0.18922(15) 0.39307(16) 0.70512(13) 0.0748(5) Uani 1 1 d . . . . .
O5 O 0.47069(14) 0.17048(15) 0.56756(12) 0.0674(5) Uani 1 1 d . . . . .
O6 O 0.35429(14) 0.16111(15) 0.45102(11) 0.0619(4) Uani 1 1 d . . . . .
N7 N 0.33540(16) 0.29257(15) 0.65815(11) 0.0484(4) Uani 1 1 d . . . . .
N8 N 0.43862(16) 0.30386(15) 0.82091(12) 0.0540(4) Uani 1 1 d . . . . .
C9 C 0.4972(2) 0.2338(3) 1.05075(18) 0.0804(9) Uani 1 1 d . . . . .
H9 H 0.5615 0.1995 1.0304 0.096 Uiso 1 1 calc R U . . .
C10 C 0.4928(3) 0.2682(3) 1.13736(19) 0.0887(10) Uani 1 1 d . . . . .
H10 H 0.5544 0.2570 1.1744 0.106 Uiso 1 1 calc R U . . .
C11 C 0.4002(2) 0.31838(19) 1.16982(16) 0.0625(6) Uani 1 1 d . . . . .
C12 C 0.3935(3) 0.3548(3) 1.26495(18) 0.0885(9) Uani 1 1 d . . . . .
H12A H 0.4545 0.3248 1.2983 0.133 Uiso 1 1 calc R U . . .
H12B H 0.3227 0.3335 1.2902 0.133 Uiso 1 1 calc R U . . .
H12C H 0.3992 0.4294 1.2668 0.133 Uiso 1 1 calc R U . . .
C13 C 0.3104(3) 0.3325(3) 1.11355(19) 0.0861(10) Uani 1 1 d . . . . .
H13 H 0.2460 0.3665 1.1341 0.103 Uiso 1 1 calc R U . . .
C14 C 0.3136(2) 0.2974(3) 1.02695(18) 0.0844(9) Uani 1 1 d . . . . .
H14 H 0.2512 0.3063 0.9903 0.101 Uiso 1 1 calc R U . . .
C15 C 0.4088(2) 0.24926(17) 0.99502(14) 0.0515(5) Uani 1 1 d . . . . .
C16 C 0.5483(2) 0.3591(2) 0.8280(2) 0.0722(7) Uani 1 1 d . . . . .
H16A H 0.6092 0.3179 0.8031 0.087 Uiso 1 1 calc R U . . .
H16B H 0.5659 0.3756 0.8892 0.087 Uiso 1 1 calc R U . . .
C17 C 0.5284(3) 0.4562(3) 0.7747(2) 0.0841(9) Uani 1 1 d . . . . .
H17A H 0.5793 0.5115 0.7928 0.101 Uiso 1 1 calc R U . . .
H17B H 0.5383 0.4430 0.7119 0.101 Uiso 1 1 calc R U . . .
C18 C 0.4082(3) 0.4835(2) 0.7955(2) 0.0777(8) Uani 1 1 d . . . . .
H18A H 0.3759 0.5262 0.7489 0.093 Uiso 1 1 calc R U . . .
H18B H 0.4032 0.5210 0.8512 0.093 Uiso 1 1 calc R U . . .
C19 C 0.3466(2) 0.37835(18) 0.80174(15) 0.0541(5) Uani 1 1 d . . . . .
H19 H 0.2936 0.3798 0.8517 0.065 Uiso 1 1 calc R U . . .
C20 C 0.28246(19) 0.35371(18) 0.71656(14) 0.0516(5) Uani 1 1 d . . . . .
C21 C 0.29257(17) 0.26411(16) 0.57041(13) 0.0462(5) Uani 1 1 d . . . . .
C22 C 0.2736(2) 0.36037(18) 0.51141(15) 0.0563(5) Uani 1 1 d . . . . .
H22A H 0.2477 0.3372 0.4537 0.068 Uiso 1 1 calc R U . . .
H22B H 0.2139 0.4023 0.5373 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3763(3) 0.4280(2) 0.49884(19) 0.0730(7) Uani 1 1 d . . . . .
H23A H 0.3961 0.4599 0.5543 0.109 Uiso 1 1 calc R U . . .
H23B H 0.3601 0.4811 0.4559 0.109 Uiso 1 1 calc R U . . .
H23C H 0.4382 0.3861 0.4783 0.109 Uiso 1 1 calc R U . . .
C24 C 0.18303(17) 0.19946(19) 0.57747(16) 0.0542(5) Uani 1 1 d . . . . .
H24A H 0.1266 0.2403 0.6085 0.065 Uiso 1 1 calc R U . . .
H24B H 0.1547 0.1861 0.5182 0.065 Uiso 1 1 calc R U . . .
C25 C 0.1973(2) 0.0983(2) 0.62409(18) 0.0638(6) Uani 1 1 d . . . . .
H25 H 0.2175 0.1004 0.6836 0.077 Uiso 1 1 calc R U . . .
C26 C 0.1837(3) 0.0077(2) 0.5884(3) 0.0853(9) Uani 1 1 d . . . . .
H26A H 0.1634 0.0023 0.5290 0.102 Uiso 1 1 calc R U . . .
H26B H 0.1942 -0.0522 0.6221 0.102 Uiso 1 1 calc R U . . .
C27 C 0.38427(17) 0.19400(17) 0.53051(14) 0.0497(5) Uani 1 1 d . . . . .
C28 C 0.4268(3) 0.0835(2) 0.4094(2) 0.0775(8) Uani 1 1 d . . . . .
H28A H 0.4352 0.0234 0.4478 0.093 Uiso 1 1 calc R U . . .
H28B H 0.5012 0.1126 0.3982 0.093 Uiso 1 1 calc R U . . .
C29 C 0.3730(4) 0.0529(3) 0.3254(3) 0.1078(13) Uani 1 1 d . . . . .
H29A H 0.2986 0.0263 0.3372 0.162 Uiso 1 1 calc R U . . .
H29B H 0.4175 0.0000 0.2972 0.162 Uiso 1 1 calc R U . . .
H29C H 0.3676 0.1125 0.2872 0.162 Uiso 1 1 calc R U . . .
H7 H 0.397(3) 0.271(2) 0.6685(18) 0.061(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O3 1.418(2) . ?
S1 O2 1.424(2) . ?
S1 N8 1.6250(19) . ?
S1 C15 1.760(2) . ?
O4 C20 1.226(3) . ?
O5 C27 1.204(3) . ?
O6 C27 1.320(3) . ?
O6 C28 1.457(3) . ?
N7 C20 1.336(3) . ?
N7 C21 1.464(3) . ?
N7 H7 0.80(3) . ?
N8 C19 1.478(3) . ?
N8 C16 1.482(3) . ?
C9 C15 1.357(3) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(4) . ?
C10 H10 0.9300 . ?
C11 C13 1.372(4) . ?
C11 C12 1.512(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(4) . ?
C14 H14 0.9300 . ?
C16 C17 1.501(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.498(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.537(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.525(3) . ?
C19 H19 0.9800 . ?
C21 C27 1.533(3) . ?
C21 C22 1.540(3) . ?
C21 C24 1.543(3) . ?
C22 C23 1.505(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.486(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.293(4) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9300 . ?
C26 H26B 0.9300 . ?
C28 C29 1.471(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
O3 S1 O2 120.74(15) . . ?
O3 S1 N8 105.89(11) . . ?
O2 S1 N8 106.20(12) . . ?
O3 S1 C15 108.37(13) . . ?
O2 S1 C15 106.99(12) . . ?
N8 S1 C15 108.11(10) . . ?
C27 O6 C28 116.9(2) . . ?
C20 N7 C21 125.51(19) . . ?
C20 N7 H7 120(2) . . ?
C21 N7 H7 114(2) . . ?
C19 N8 C16 110.45(19) . . ?
C19 N8 S1 119.17(15) . . ?
C16 N8 S1 119.58(16) . . ?
C15 C9 C10 120.7(2) . . ?
C15 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C13 117.6(2) . . ?
C10 C11 C12 122.0(3) . . ?
C13 C11 C12 120.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 C14 121.3(3) . . ?
C11 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C9 C15 C14 118.8(2) . . ?
C9 C15 S1 120.97(19) . . ?
C14 C15 S1 120.22(19) . . ?
N8 C16 C17 102.8(2) . . ?
N8 C16 H16A 111.2 . . ?
C17 C16 H16A 111.2 . . ?
N8 C16 H16B 111.2 . . ?
C17 C16 H16B 111.2 . . ?
H16A C16 H16B 109.1 . . ?
C18 C17 C16 103.4(3) . . ?
C18 C17 H17A 111.1 . . ?
C16 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
C17 C18 C19 104.9(2) . . ?
C17 C18 H18A 110.8 . . ?
C19 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
C19 C18 H18B 110.8 . . ?
H18A C18 H18B 108.8 . . ?
N8 C19 C20 113.39(18) . . ?
N8 C19 C18 103.3(2) . . ?
C20 C19 C18 111.5(2) . . ?
N8 C19 H19 109.5 . . ?
C20 C19 H19 109.5 . . ?
C18 C19 H19 109.5 . . ?
O4 C20 N7 124.8(2) . . ?
O4 C20 C19 118.7(2) . . ?
N7 C20 C19 116.39(19) . . ?
N7 C21 C27 104.88(16) . . ?
N7 C21 C22 111.90(18) . . ?
C27 C21 C22 110.35(17) . . ?
N7 C21 C24 111.26(17) . . ?
C27 C21 C24 107.79(16) . . ?
C22 C21 C24 110.44(17) . . ?
C23 C22 C21 114.7(2) . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C21 114.05(18) . . ?
C25 C24 H24A 108.7 . . ?
C21 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C21 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 125.1(3) . . ?
C26 C25 H25 117.4 . . ?
C24 C25 H25 117.4 . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
O5 C27 O6 124.7(2) . . ?
O5 C27 C21 124.5(2) . . ?
O6 C27 C21 110.76(17) . . ?
O6 C28 C29 107.4(3) . . ?
O6 C28 H28A 110.2 . . ?
C29 C28 H28A 110.2 . . ?
O6 C28 H28B 110.2 . . ?
C29 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
O3 S1 N8 C19 39.9(2) . . . . ?
O2 S1 N8 C19 169.38(17) . . . . ?
C15 S1 N8 C19 -76.10(18) . . . . ?
O3 S1 N8 C16 -179.1(2) . . . . ?
O2 S1 N8 C16 -49.6(2) . . . . ?
C15 S1 N8 C16 64.9(2) . . . . ?
C15 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C13 0.7(5) . . . . ?
C9 C10 C11 C12 178.9(4) . . . . ?
C10 C11 C13 C14 -0.1(5) . . . . ?
C12 C11 C13 C14 -178.3(3) . . . . ?
C11 C13 C14 C15 -1.5(6) . . . . ?
C10 C9 C15 C14 -1.7(5) . . . . ?
C10 C9 C15 S1 -179.5(3) . . . . ?
C13 C14 C15 C9 2.4(5) . . . . ?
C13 C14 C15 S1 -179.9(3) . . . . ?
O3 S1 C15 C9 142.9(3) . . . . ?
O2 S1 C15 C9 11.2(3) . . . . ?
N8 S1 C15 C9 -102.8(3) . . . . ?
O3 S1 C15 C14 -34.8(3) . . . . ?
O2 S1 C15 C14 -166.5(3) . . . . ?
N8 S1 C15 C14 79.5(3) . . . . ?
C19 N8 C16 C17 -24.0(3) . . . . ?
S1 N8 C16 C17 -168.1(2) . . . . ?
N8 C16 C17 C18 37.3(3) . . . . ?
C16 C17 C18 C19 -37.4(3) . . . . ?
C16 N8 C19 C20 122.1(2) . . . . ?
S1 N8 C19 C20 -93.7(2) . . . . ?
C16 N8 C19 C18 1.2(3) . . . . ?
S1 N8 C19 C18 145.44(18) . . . . ?
C17 C18 C19 N8 22.4(3) . . . . ?
C17 C18 C19 C20 -99.8(3) . . . . ?
C21 N7 C20 O4 1.4(4) . . . . ?
C21 N7 C20 C19 -176.25(19) . . . . ?
N8 C19 C20 O4 162.3(2) . . . . ?
C18 C19 C20 O4 -81.5(3) . . . . ?
N8 C19 C20 N7 -19.9(3) . . . . ?
C18 C19 C20 N7 96.2(3) . . . . ?
C20 N7 C21 C27 179.8(2) . . . . ?
C20 N7 C21 C22 60.2(3) . . . . ?
C20 N7 C21 C24 -63.9(3) . . . . ?
N7 C21 C22 C23 56.5(3) . . . . ?
C27 C21 C22 C23 -59.9(3) . . . . ?
C24 C21 C22 C23 -179.0(2) . . . . ?
N7 C21 C24 C25 -62.2(2) . . . . ?
C27 C21 C24 C25 52.3(2) . . . . ?
C22 C21 C24 C25 172.90(19) . . . . ?
C21 C24 C25 C26 -115.9(3) . . . . ?
C28 O6 C27 O5 5.8(4) . . . . ?
C28 O6 C27 C21 -172.7(2) . . . . ?
N7 C21 C27 O5 0.2(3) . . . . ?
C22 C21 C27 O5 120.9(2) . . . . ?
C24 C21 C27 O5 -118.4(2) . . . . ?
N7 C21 C27 O6 178.77(18) . . . . ?
C22 C21 C27 O6 -60.6(2) . . . . ?
C24 C21 C27 O6 60.1(2) . . . . ?
C27 O6 C28 C29 175.8(3) . . . . ?

_refine_diff_density_max         0.150
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.031

