# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_jv_xxxm

_database_code_depnum_ccdc_archive 'CCDC 1938010'
loop_
_audit_author_name
_audit_author_address
'Christoph Woelper' 'Universitaet Duisburg Essen'
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H37 N3 O6 S'
_chemical_formula_weight         651.75

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   8.0733(12)
_cell_length_b                   8.0733(12)
_cell_length_c                   101.060(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6587(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9415
_cell_measurement_theta_min      5.25
_cell_measurement_theta_max      77.86

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.295
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            148830
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -127
_diffrn_reflns_limit_l_max       127
_diffrn_reflns_theta_min         3.499
_diffrn_reflns_theta_max         78.566
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7041
_reflns_number_gt                6988
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.606
_reflns_Friedel_fraction_max     0.986
_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       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. The OH hydrogen atom was refined freely.
 Long axis:
 The long c-axis caused problems during the integration in spite of
 a long crystal detector distance and small frame widths. The 
 systematic extictions for the 2_1 axis were inconclusive thus alternatively
 P4_1 was tried. This yielded a merohedral twinning (BASF 0.49(1) ) and
 slightly lower R-values. However, despite vast use of restraints on the adp
 the displacement ellipsoids displayed unrealistic shapes thus this model
 was discarded. Due to the limited data quality quantitative results should
 be carefully scrutinised.
 Chirality:
 The steroid was taken from a natural scource so its enantio-purity can be
 taken for granted. The rather high Flack parameter is more likely caused
 by the poor data than by inversion twinning.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+29.0262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2446 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.246(6)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         7041
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.2258
_refine_ls_wR_factor_gt          0.2257
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_restrained_S_all      1.347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.7304(3) 0.5245(2) 0.33628(2) 0.0343(4) Uani 1 1 d . . . . .
O1 O 0.9682(8) 1.1947(7) 0.34952(5) 0.0362(13) Uani 1 1 d . . . . .
O2 O 1.2287(9) 1.5282(9) 0.34140(7) 0.0548(18) Uani 1 1 d . . . . .
H2 H 1.270(17) 1.628(18) 0.3468(12) 0.10(5) Uiso 1 1 d . . . . .
O3 O 1.0872(11) 1.4734(8) 0.35976(6) 0.061(2) Uani 1 1 d . . . . .
O4 O 0.1469(7) 0.5920(6) 0.30058(5) 0.0338(13) Uani 1 1 d . . . . .
O5 O -0.4774(8) -0.5542(8) 0.27225(7) 0.0503(17) Uani 1 1 d . . . . .
N1 N 0.5800(10) 0.1155(9) 0.32772(7) 0.0418(18) Uani 1 1 d . . . . .
N2 N 0.2481(9) 1.0042(8) 0.30747(7) 0.0356(15) Uani 1 1 d . . . . .
C1 C 0.5602(10) 0.5530(9) 0.32535(7) 0.0287(16) Uani 1 1 d . . . . .
C2 C 0.4813(11) 0.4098(9) 0.32059(7) 0.0298(17) Uani 1 1 d . . . . .
C3 C 0.3457(10) 0.4173(10) 0.31215(7) 0.0288(16) Uani 1 1 d . . . . .
H3 H 0.296291 0.318619 0.308903 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2838(10) 0.5699(9) 0.30856(7) 0.0287(16) Uani 1 1 d . . . . .
C5 C 0.3606(10) 0.7129(9) 0.31339(7) 0.0267(15) Uani 1 1 d . . . . .
C6 C 0.4966(9) 0.7041(8) 0.32175(7) 0.0248(14) Uani 1 1 d . . . . .
H6 H 0.545964 0.802916 0.324988 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5389(10) 0.2478(9) 0.32464(7) 0.0323(17) Uani 1 1 d . . . . .
C8 C 0.2938(10) 0.8739(9) 0.31001(7) 0.0268(16) Uani 1 1 d . . . . .
C9 C 0.7978(9) 0.7300(9) 0.33946(7) 0.0291(16) Uani 1 1 d . . . . .
C10 C 0.9094(11) 0.8072(11) 0.33119(8) 0.0377(19) Uani 1 1 d . . . . .
H10 H 0.946631 0.751926 0.323445 0.045 Uiso 1 1 calc R U . . .
C11 C 0.9675(11) 0.9634(10) 0.33403(8) 0.0353(17) Uani 1 1 d . . . . .
H11 H 1.041975 1.016468 0.328113 0.042 Uiso 1 1 calc R U . . .
C12 C 0.9174(10) 1.0439(10) 0.34553(8) 0.0331(17) Uani 1 1 d . . . . .
C13 C 0.8061(11) 0.9633(10) 0.35396(8) 0.0369(18) Uani 1 1 d . . . . .
H13 H 0.772891 1.015994 0.361934 0.044 Uiso 1 1 calc R U . . .
C14 C 0.7442(11) 0.8105(10) 0.35096(8) 0.0342(18) Uani 1 1 d . . . . .
H14 H 0.665475 0.759272 0.356624 0.041 Uiso 1 1 calc R U . . .
C15 C 1.0834(10) 1.2791(10) 0.34153(7) 0.0322(16) Uani 1 1 d . . . . .
H15A H 1.032788 1.307026 0.332890 0.039 Uiso 1 1 calc R U . . .
H15B H 1.181459 1.208324 0.339915 0.039 Uiso 1 1 calc R U . . .
C16 C 1.1347(9) 1.4367(10) 0.34873(8) 0.0313(17) Uani 1 1 d . . . . .
C17 C 0.0689(10) 0.4459(9) 0.29632(7) 0.0291(17) Uani 1 1 d . . . . .
C18 C -0.0754(10) 0.3974(10) 0.30238(8) 0.0321(17) Uani 1 1 d . . . . .
H18 H -0.124900 0.464210 0.309037 0.039 Uiso 1 1 calc R U . . .
C19 C -0.1485(10) 0.2464(10) 0.29852(8) 0.0327(17) Uani 1 1 d . . . . .
H19 H -0.249354 0.212756 0.302552 0.039 Uiso 1 1 calc R U . . .
C20 C -0.0773(10) 0.1458(9) 0.28900(7) 0.0294(16) Uani 1 1 d . . . . .
C21 C -0.1498(10) -0.0276(10) 0.28622(7) 0.0318(17) Uani 1 1 d . . . . .
H21 H -0.107884 -0.100638 0.293470 0.038 Uiso 1 1 calc R U . . .
C22 C -0.3396(9) -0.0375(11) 0.28693(9) 0.0366(19) Uani 1 1 d . . . . .
H22A H -0.388086 0.036532 0.280146 0.044 Uiso 1 1 calc R U . . .
H22B H -0.377086 0.001662 0.295720 0.044 Uiso 1 1 calc R U . . .
C23 C -0.4028(10) -0.2171(11) 0.28465(8) 0.0356(18) Uani 1 1 d . . . . .
H23A H -0.369004 -0.287824 0.292181 0.043 Uiso 1 1 calc R U . . .
H23B H -0.525318 -0.216973 0.284214 0.043 Uiso 1 1 calc R U . . .
C24 C -0.3331(10) -0.2876(11) 0.27192(8) 0.0314(17) Uani 1 1 d . . . . .
C25 C -0.3580(11) -0.4723(10) 0.26939(8) 0.0352(18) Uani 1 1 d . . . . .
C26 C -0.2029(10) -0.5385(11) 0.26225(9) 0.0382(19) Uani 1 1 d . . . . .
H26A H -0.152352 -0.630118 0.267355 0.046 Uiso 1 1 calc R U . . .
H26B H -0.232069 -0.579839 0.253330 0.046 Uiso 1 1 calc R U . . .
C27 C -0.0828(11) -0.3920(10) 0.26125(7) 0.0333(18) Uani 1 1 d . . . . .
H27A H 0.033090 -0.427462 0.262732 0.040 Uiso 1 1 calc R U . . .
H27B H -0.091170 -0.336528 0.252536 0.040 Uiso 1 1 calc R U . . .
C28 C -0.1439(9) -0.2800(10) 0.27238(7) 0.0267(15) Uani 1 1 d . . . . .
H28 H -0.110109 -0.334588 0.280837 0.032 Uiso 1 1 calc R U . . .
C29 C -0.0814(10) -0.1024(10) 0.27316(7) 0.0288(16) Uani 1 1 d . . . . .
H29 H -0.129015 -0.038828 0.265566 0.035 Uiso 1 1 calc R U . . .
C30 C 0.1059(10) -0.0861(10) 0.27270(8) 0.0321(17) Uani 1 1 d . . . . .
H30A H 0.149370 -0.143027 0.264750 0.039 Uiso 1 1 calc R U . . .
H30B H 0.155081 -0.139322 0.280610 0.039 Uiso 1 1 calc R U . . .
C31 C 0.1544(10) 0.0971(11) 0.27232(7) 0.0334(18) Uani 1 1 d . . . . .
H31A H 0.275717 0.106807 0.273532 0.040 Uiso 1 1 calc R U . . .
H31B H 0.126576 0.142981 0.263513 0.040 Uiso 1 1 calc R U . . .
C32 C 0.0684(9) 0.1974(10) 0.28280(7) 0.0274(15) Uani 1 1 d . . . . .
C33 C 0.1393(10) 0.3498(9) 0.28634(7) 0.0281(16) Uani 1 1 d . . . . .
H33 H 0.235846 0.387755 0.281899 0.034 Uiso 1 1 calc R U . . .
C34 C -0.4105(10) -0.2053(11) 0.25962(8) 0.0391(19) Uani 1 1 d . . . . .
H34A H -0.364714 -0.255971 0.251606 0.059 Uiso 1 1 calc R U . . .
H34B H -0.385179 -0.086543 0.259661 0.059 Uiso 1 1 calc R U . . .
H34C H -0.530880 -0.220940 0.259774 0.059 Uiso 1 1 calc R U . . .
O1_1 O 1.3272(8) 1.7832(9) 0.35293(8) 0.0562(19) Uani 1 1 d . . . . .
N1_1 N 1.2513(11) 1.9907(9) 0.36666(8) 0.054(2) Uani 1 1 d . . . . .
C1_1 C 1.2292(15) 1.8422(12) 0.36137(10) 0.055(3) Uani 1 1 d . . . . .
H1_1 H 1.136278 1.778154 0.364044 0.066 Uiso 1 1 calc R U . . .
C2_1 C 1.3891(16) 2.0965(14) 0.36287(13) 0.080(4) Uani 1 1 d . . . . .
H2A_1 H 1.439195 2.054265 0.354706 0.120 Uiso 1 1 calc R U . . .
H2B_1 H 1.472170 2.096923 0.369945 0.120 Uiso 1 1 calc R U . . .
H2C_1 H 1.348953 2.209558 0.361406 0.120 Uiso 1 1 calc R U . . .
C3_1 C 1.1381(19) 2.0497(15) 0.37678(9) 0.080(5) Uani 1 1 d . . . . .
H3A_1 H 1.077427 2.146217 0.373446 0.120 Uiso 1 1 calc R U . . .
H3B_1 H 1.201000 2.081203 0.384686 0.120 Uiso 1 1 calc R U . . .
H3C_1 H 1.059555 1.961643 0.379042 0.120 Uiso 1 1 calc R U . . .


_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 C1 1.778(8) . ?
S1 C9 1.775(8) . ?
O1 C12 1.347(10) . ?
O1 C15 1.408(9) . ?
O2 C16 1.292(10) . ?
O3 C16 1.215(10) . ?
O4 C4 1.380(9) . ?
O4 C17 1.405(9) . ?
O5 C25 1.204(10) . ?
N1 C7 1.161(10) . ?
N2 C8 1.144(10) . ?
C1 C6 1.372(10) . ?
C1 C2 1.405(11) . ?
C2 C3 1.389(11) . ?
C2 C7 1.447(10) . ?
C3 C4 1.378(10) . ?
C4 C5 1.398(10) . ?
C5 C6 1.387(10) . ?
C5 C8 1.448(10) . ?
C9 C10 1.378(11) . ?
C9 C14 1.400(11) . ?
C10 C11 1.375(12) . ?
C11 C12 1.392(11) . ?
C12 C13 1.399(12) . ?
C13 C14 1.365(11) . ?
C15 C16 1.523(11) . ?
C17 C18 1.373(11) . ?
C17 C33 1.394(11) . ?
C18 C19 1.410(11) . ?
C19 C20 1.384(11) . ?
C20 C32 1.397(10) . ?
C20 C21 1.543(11) . ?
C21 C22 1.536(11) . ?
C21 C29 1.553(10) . ?
C22 C23 1.554(12) . ?
C23 C24 1.515(11) . ?
C24 C25 1.527(12) . ?
C24 C28 1.529(10) . ?
C24 C34 1.542(10) . ?
C25 C26 1.541(12) . ?
C26 C27 1.532(11) . ?
C27 C28 1.526(10) . ?
C28 C29 1.522(11) . ?
C29 C30 1.519(11) . ?
C30 C31 1.530(12) . ?
C31 C32 1.504(10) . ?
C32 C33 1.403(10) . ?
O1_1 C1_1 1.257(13) . ?
N1_1 C1_1 1.325(11) . ?
N1_1 C2_1 1.454(15) . ?
N1_1 C3_1 1.451(14) . ?

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
C1 S1 C9 103.2(4) . . ?
C12 O1 C15 117.8(6) . . ?
C4 O4 C17 115.4(6) . . ?
C6 C1 C2 118.1(7) . . ?
C6 C1 S1 124.7(6) . . ?
C2 C1 S1 117.2(6) . . ?
C3 C2 C1 122.1(7) . . ?
C3 C2 C7 117.8(7) . . ?
C1 C2 C7 120.1(7) . . ?
C4 C3 C2 119.1(7) . . ?
O4 C4 C3 124.1(7) . . ?
O4 C4 C5 116.9(6) . . ?
C3 C4 C5 119.0(7) . . ?
C6 C5 C4 121.4(7) . . ?
C6 C5 C8 119.0(7) . . ?
C4 C5 C8 119.6(7) . . ?
C1 C6 C5 120.2(7) . . ?
N1 C7 C2 177.6(9) . . ?
N2 C8 C5 176.8(9) . . ?
C10 C9 C14 119.7(7) . . ?
C10 C9 S1 120.9(6) . . ?
C14 C9 S1 119.3(6) . . ?
C11 C10 C9 120.7(8) . . ?
C10 C11 C12 120.2(8) . . ?
O1 C12 C11 125.7(8) . . ?
O1 C12 C13 115.7(7) . . ?
C11 C12 C13 118.6(8) . . ?
C14 C13 C12 121.4(8) . . ?
C13 C14 C9 119.4(8) . . ?
O1 C15 C16 108.1(6) . . ?
O3 C16 O2 124.9(8) . . ?
O3 C16 C15 123.8(8) . . ?
O2 C16 C15 111.3(7) . . ?
C18 C17 C33 120.7(7) . . ?
C18 C17 O4 118.9(7) . . ?
C33 C17 O4 120.4(7) . . ?
C17 C18 C19 118.6(7) . . ?
C20 C19 C18 121.8(7) . . ?
C19 C20 C32 119.1(7) . . ?
C19 C20 C21 120.1(7) . . ?
C32 C20 C21 120.6(7) . . ?
C22 C21 C20 114.6(7) . . ?
C22 C21 C29 112.0(7) . . ?
C20 C21 C29 111.9(7) . . ?
C21 C22 C23 111.6(7) . . ?
C24 C23 C22 110.8(7) . . ?
C23 C24 C25 117.4(7) . . ?
C23 C24 C28 109.3(7) . . ?
C25 C24 C28 100.1(7) . . ?
C23 C24 C34 111.8(7) . . ?
C25 C24 C34 103.4(7) . . ?
C28 C24 C34 114.3(7) . . ?
O5 C25 C24 127.0(9) . . ?
O5 C25 C26 124.9(8) . . ?
C24 C25 C26 108.1(7) . . ?
C27 C26 C25 106.1(7) . . ?
C28 C27 C26 101.8(7) . . ?
C29 C28 C27 119.3(6) . . ?
C29 C28 C24 111.8(7) . . ?
C27 C28 C24 106.1(7) . . ?
C28 C29 C30 114.2(7) . . ?
C28 C29 C21 107.0(6) . . ?
C30 C29 C21 110.3(6) . . ?
C29 C30 C31 109.8(7) . . ?
C32 C31 C30 112.6(6) . . ?
C20 C32 C33 119.4(7) . . ?
C20 C32 C31 123.0(7) . . ?
C33 C32 C31 117.6(7) . . ?
C17 C33 C32 120.4(7) . . ?
C1_1 N1_1 C2_1 121.9(11) . . ?
C1_1 N1_1 C3_1 119.8(11) . . ?
C2_1 N1_1 C3_1 118.3(9) . . ?
O1_1 C1_1 N1_1 122.1(11) . . ?

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.087

