# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_asme7
_database_code_depnum_ccdc_archive 'CCDC 1865380'
_audit_update_record             
;
2018-09-02 deposited with the CCDC.
2018-10-01 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            'C29 H28 N2 O S2'
_chemical_formula_weight         484.65

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   17.6070(12)
_cell_length_b                   5.4871(4)
_cell_length_c                   25.7682(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.1690(15)
_cell_angle_gamma                90
_cell_volume                     2391.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7547
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    0.249
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9679
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35017
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.255
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5479
_reflns_number_gt                4053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex2 SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'

_refine_special_details          
; 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

The asymmetric unit consisted of one half of the molecule, where the other half of the molecule is related by inversion.  The 2-ethylhexane was partially disordered and refined in two parts, where the site occupation factors were dependently refined to 0.505(2) and 0.495(2), respectively.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+0.6860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5479
_refine_ls_number_parameters     323
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.62875(3) 0.61455(9) 0.57816(2) 0.02604(14) Uani 1 1 d . . . . .
S2 S 0.40351(3) 0.34604(9) 0.59696(2) 0.02246(13) Uani 1 1 d . . . . .
O1 O 1.04805(9) 0.9032(3) 0.56033(6) 0.0311(4) Uani 1 1 d . . . . .
N1 N 0.92540(9) 0.8081(3) 0.56745(6) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.15290(11) 0.4230(4) 0.67961(8) 0.0350(5) Uani 1 1 d . . . . .
C1 C 0.98976(12) 0.7723(4) 0.54825(8) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.97276(11) 0.5498(4) 0.51137(7) 0.0220(4) Uani 1 1 d . . . . .
C3 C 0.89087(11) 0.4831(4) 0.50922(7) 0.0211(4) Uani 1 1 d . . . . .
C4 C 0.83602(12) 0.3079(4) 0.48188(8) 0.0264(5) Uani 1 1 d . . . . .
H4A H 0.8493 0.2015 0.4567 0.032 Uiso 1 1 calc R U . . .
C5 C 0.76273(12) 0.2897(4) 0.49150(8) 0.0256(5) Uani 1 1 d . . . . .
H5A H 0.7266 0.1697 0.4727 0.031 Uiso 1 1 calc R U . . .
C6 C 0.74022(11) 0.4422(4) 0.52805(8) 0.0205(4) Uani 1 1 d . . . . .
C7 C 0.79286(11) 0.6251(4) 0.55442(8) 0.0212(4) Uani 1 1 d . . . . .
H7A H 0.7785 0.7355 0.5785 0.025 Uiso 1 1 calc R U . . .
C8 C 0.86585(11) 0.6403(4) 0.54451(7) 0.0205(4) Uani 1 1 d . . . . .
C9 C 0.66392(11) 0.4073(4) 0.53984(8) 0.0205(4) Uani 1 1 d . . . . .
C10 C 0.61231(12) 0.2158(4) 0.52522(8) 0.0241(4) Uani 1 1 d . . . . .
H10A H 0.6208 0.0823 0.5040 0.029 Uiso 1 1 calc R U . . .
C11 C 0.54527(12) 0.2368(4) 0.54477(8) 0.0241(4) Uani 1 1 d . . . . .
H11A H 0.5043 0.1185 0.5380 0.029 Uiso 1 1 calc R U . . .
C12 C 0.54491(11) 0.4430(4) 0.57438(8) 0.0212(4) Uani 1 1 d . . . . .
C13 C 0.48668(11) 0.5210(4) 0.60117(8) 0.0215(4) Uani 1 1 d . . . . .
C14 C 0.48566(13) 0.7259(4) 0.63138(9) 0.0291(5) Uani 1 1 d . . . . .
H14A H 0.5260 0.8464 0.6382 0.035 Uiso 1 1 calc R U . . .
C15 C 0.41911(13) 0.7402(4) 0.65123(9) 0.0287(5) Uani 1 1 d . . . . .
H15A H 0.4102 0.8713 0.6729 0.034 Uiso 1 1 calc R U . . .
C16 C 0.36841(12) 0.5475(4) 0.63640(8) 0.0214(4) Uani 1 1 d . . . . .
C17 C 0.29458(12) 0.5020(4) 0.65072(8) 0.0227(4) Uani 1 1 d . . . . .
C18 C 0.24254(13) 0.3149(4) 0.62815(9) 0.0323(5) Uani 1 1 d . . . . .
H18A H 0.2541 0.2088 0.6022 0.039 Uiso 1 1 calc R U . . .
C19 C 0.17384(14) 0.2837(5) 0.64359(10) 0.0359(5) Uani 1 1 d . . . . .
H19A H 0.1394 0.1544 0.6274 0.043 Uiso 1 1 calc R U . . .
C20 C 0.27382(14) 0.6468(4) 0.6889(1) 0.0345(5) Uani 1 1 d . . . . .
H20A H 0.3074 0.7758 0.7061 0.041 Uiso 1 1 calc R U . . .
C21 C 0.20397(15) 0.6015(4) 0.70158(11) 0.0400(6) Uani 1 1 d . . . . .
H21A H 0.1911 0.7037 0.7277 0.048 Uiso 1 1 calc R U . . .
C22 C 0.91765(12) 1.0100(4) 0.60242(8) 0.0254(4) Uani 1 1 d . . . . .
H22A H 0.8649 1.0852 0.5877 0.030 Uiso 1 1 calc R U . . .
H22B H 0.9578 1.1349 0.6014 0.030 Uiso 1 1 calc R U . . .
C23 C 0.92735(14) 0.9390(5) 0.66166(9) 0.0372(6) Uani 1 1 d D . . . .
H23A H 0.8908 0.8018 0.6635 0.045 Uiso 0.495(3) 1 calc R U P A 1
H23B H 0.8978 0.7818 0.6590 0.045 Uiso 0.505(3) 1 calc R U P A 2
C24 C 1.01006(15) 0.8722(5) 0.69112(10) 0.0404(6) Uani 1 1 d . . . . .
H24A H 1.0424 1.0227 0.6979 0.049 Uiso 1 1 calc R U . . .
H24B H 1.0315 0.7660 0.6675 0.049 Uiso 1 1 calc R U . . .
C25 C 1.01961(17) 0.7419(5) 0.74489(10) 0.0466(7) Uani 1 1 d . . . . .
H25A H 1.0756 0.7041 0.7613 0.070 Uiso 1 1 calc R U . . .
H25B H 0.9889 0.5905 0.7387 0.070 Uiso 1 1 calc R U . . .
H25C H 1.0005 0.8476 0.7692 0.070 Uiso 1 1 calc R U . . .
C26 C 0.9021(8) 1.1712(12) 0.6858(6) 0.0419(19) Uani 0.495(3) 1 d D . P A 1
H26A H 0.9270 1.3115 0.6727 0.050 Uiso 0.495(3) 1 calc R U P A 1
H26B H 0.9251 1.1635 0.7255 0.050 Uiso 0.495(3) 1 calc R U P A 1
C27 C 0.8100(3) 1.2309(9) 0.67446(19) 0.0353(8) Uani 0.495(3) 1 d . . P A 1
H27A H 0.8046 1.4002 0.6862 0.042 Uiso 0.495(3) 1 calc R U P A 1
H27B H 0.7851 1.2234 0.6350 0.042 Uiso 0.495(3) 1 calc R U P A 1
C28 C 0.7651(3) 1.0654(11) 0.7017(2) 0.0401(9) Uani 0.495(3) 1 d . . P A 1
H28A H 0.7897 1.0734 0.7412 0.048 Uiso 0.495(3) 1 calc R U P A 1
H28B H 0.7706 0.8959 0.6901 0.048 Uiso 0.495(3) 1 calc R U P A 1
C29 C 0.675(3) 1.126(11) 0.690(2) 0.058(3) Uani 0.495(3) 1 d . . P A 1
H29A H 0.6690 1.2952 0.6999 0.087 Uiso 0.495(3) 1 calc R U P A 1
H29B H 0.6515 1.0171 0.7113 0.087 Uiso 0.495(3) 1 calc R U P A 1
H29C H 0.6492 1.1021 0.6515 0.087 Uiso 0.495(3) 1 calc R U P A 1
C26' C 0.8844(7) 1.1091(13) 0.6914(5) 0.0419(19) Uani 0.505(3) 1 d D . P A 2
H26C H 0.9058 1.0868 0.7309 0.050 Uiso 0.505(3) 1 calc R U P A 2
H26D H 0.8930 1.2809 0.6827 0.050 Uiso 0.505(3) 1 calc R U P A 2
C27' C 0.7981(3) 1.0523(9) 0.67445(19) 0.0353(8) Uani 0.505(3) 1 d . . P A 2
H27C H 0.7898 0.8802 0.6831 0.042 Uiso 0.505(3) 1 calc R U P A 2
H27D H 0.7769 1.0744 0.6349 0.042 Uiso 0.505(3) 1 calc R U P A 2
C28' C 0.7548(3) 1.2167(11) 0.7031(2) 0.0401(9) Uani 0.505(3) 1 d . . P A 2
H28C H 0.7606 1.3884 0.6931 0.048 Uiso 0.505(3) 1 calc R U P A 2
H28D H 0.7773 1.2005 0.7427 0.048 Uiso 0.505(3) 1 calc R U P A 2
C29' C 0.668(3) 1.147(11) 0.687(2) 0.058(3) Uani 0.505(3) 1 d . . P A 2
H29D H 0.6621 0.9881 0.7031 0.087 Uiso 0.505(3) 1 calc R U P A 2
H29E H 0.6486 1.1362 0.6478 0.087 Uiso 0.505(3) 1 calc R U P A 2
H29F H 0.6380 1.2700 0.7005 0.087 Uiso 0.505(3) 1 calc R U P A 2


_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 C9 1.730(2) . ?
S1 C12 1.730(2) . ?
S2 C16 1.728(2) . ?
S2 C13 1.729(2) . ?
O1 C1 1.220(2) . ?
N1 C1 1.371(3) . ?
N1 C8 1.397(2) . ?
N1 C22 1.458(3) . ?
N2 C19 1.331(3) . ?
N2 C21 1.344(3) . ?
C1 C2 1.525(3) . ?
C2 C2 1.369(4) 3_766 ?
C2 C3 1.474(3) . ?
C3 C4 1.405(3) . ?
C3 C8 1.410(3) . ?
C4 C5 1.384(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.397(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.406(3) . ?
C6 C9 1.470(3) . ?
C7 C8 1.381(3) . ?
C7 H7A 0.9500 . ?
C9 C10 1.371(3) . ?
C10 C11 1.411(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.366(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.451(3) . ?
C13 C14 1.371(3) . ?
C14 C15 1.405(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.368(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.468(3) . ?
C17 C18 1.391(3) . ?
C17 C20 1.390(3) . ?
C18 C19 1.385(3) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.538(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.488(3) . ?
C23 C26' 1.533(4) . ?
C23 C26 1.538(5) . ?
C23 H23A 1.0000 . ?
C23 H23B 1.0000 . ?
C24 C25 1.526(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.599(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.500(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.56(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26' C27' 1.493(12) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' C28' 1.501(7) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' C29' 1.51(5) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?

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 S1 C12 92.61(9) . . ?
C16 S2 C13 92.48(10) . . ?
C1 N1 C8 110.56(16) . . ?
C1 N1 C22 124.11(16) . . ?
C8 N1 C22 125.03(17) . . ?
C19 N2 C21 115.4(2) . . ?
O1 C1 N1 123.01(19) . . ?
O1 C1 C2 129.46(19) . . ?
N1 C1 C2 107.53(16) . . ?
C2 C2 C3 132.8(2) 3_766 . ?
C2 C2 C1 123.1(2) 3_766 . ?
C3 C2 C1 104.03(16) . . ?
C4 C3 C8 116.57(18) . . ?
C4 C3 C2 135.85(19) . . ?
C8 C3 C2 107.59(17) . . ?
C5 C4 C3 120.31(19) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 122.09(19) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C7 118.73(18) . . ?
C5 C6 C9 120.54(18) . . ?
C7 C6 C9 120.71(18) . . ?
C8 C7 C6 118.43(19) . . ?
C8 C7 H7A 120.8 . . ?
C6 C7 H7A 120.8 . . ?
C7 C8 N1 126.09(18) . . ?
C7 C8 C3 123.81(18) . . ?
N1 C8 C3 110.10(17) . . ?
C10 C9 C6 128.10(19) . . ?
C10 C9 S1 110.21(15) . . ?
C6 C9 S1 121.67(15) . . ?
C9 C10 C11 113.30(18) . . ?
C9 C10 H10A 123.3 . . ?
C11 C10 H10A 123.3 . . ?
C12 C11 C10 113.66(18) . . ?
C12 C11 H11A 123.2 . . ?
C10 C11 H11A 123.2 . . ?
C11 C12 C13 128.61(18) . . ?
C11 C12 S1 110.22(15) . . ?
C13 C12 S1 121.17(15) . . ?
C14 C13 C12 129.43(18) . . ?
C14 C13 S2 110.25(15) . . ?
C12 C13 S2 120.32(15) . . ?
C13 C14 C15 113.38(19) . . ?
C13 C14 H14A 123.3 . . ?
C15 C14 H14A 123.3 . . ?
C16 C15 C14 113.61(19) . . ?
C16 C15 H15A 123.2 . . ?
C14 C15 H15A 123.2 . . ?
C15 C16 C17 128.01(19) . . ?
C15 C16 S2 110.27(15) . . ?
C17 C16 S2 121.72(15) . . ?
C18 C17 C20 116.4(2) . . ?
C18 C17 C16 123.14(19) . . ?
C20 C17 C16 120.43(19) . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
N2 C19 C18 124.2(2) . . ?
N2 C19 H19A 117.9 . . ?
C18 C19 H19A 117.9 . . ?
C21 C20 C17 119.5(2) . . ?
C21 C20 H20A 120.3 . . ?
C17 C20 H20A 120.3 . . ?
N2 C21 C20 124.6(2) . . ?
N2 C21 H21A 117.7 . . ?
C20 C21 H21A 117.7 . . ?
N1 C22 C23 114.65(18) . . ?
N1 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
N1 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C26' 116.3(6) . . ?
C24 C23 C26 110.4(6) . . ?
C24 C23 C22 113.0(2) . . ?
C26' C23 C22 114.0(6) . . ?
C26 C23 C22 103.1(5) . . ?
C24 C23 H23A 110.0 . . ?
C26 C23 H23A 110.0 . . ?
C22 C23 H23A 110.0 . . ?
C24 C23 H23B 103.9 . . ?
C26' C23 H23B 103.9 . . ?
C22 C23 H23B 103.9 . . ?
C23 C24 C25 115.0(2) . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 C27 119.2(8) . . ?
C23 C26 H26A 107.5 . . ?
C27 C26 H26A 107.5 . . ?
C23 C26 H26B 107.5 . . ?
C27 C26 H26B 107.5 . . ?
H26A C26 H26B 107.0 . . ?
C28 C27 C26 115.5(5) . . ?
C28 C27 H27A 108.4 . . ?
C26 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C29 115(2) . . ?
C27 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.5 . . ?
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 . . ?
C27' C26' C23 109.3(6) . . ?
C27' C26' H26C 109.8 . . ?
C23 C26' H26C 109.8 . . ?
C27' C26' H26D 109.8 . . ?
C23 C26' H26D 109.8 . . ?
H26C C26' H26D 108.3 . . ?
C26' C27' C28' 110.2(4) . . ?
C26' C27' H27C 109.6 . . ?
C28' C27' H27C 109.6 . . ?
C26' C27' H27D 109.6 . . ?
C28' C27' H27D 109.6 . . ?
H27C C27' H27D 108.1 . . ?
C27' C28' C29' 109(2) . . ?
C27' C28' H28C 109.9 . . ?
C29' C28' H28C 109.9 . . ?
C27' C28' H28D 109.9 . . ?
C29' C28' H28D 109.9 . . ?
H28C C28' H28D 108.3 . . ?
C28' C29' H29D 109.5 . . ?
C28' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 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
C8 N1 C1 O1 176.52(19) . . . . ?
C22 N1 C1 O1 2.6(3) . . . . ?
C8 N1 C1 C2 -3.4(2) . . . . ?
C22 N1 C1 C2 -177.39(17) . . . . ?
O1 C1 C2 C2 5.5(4) . . . 3_766 ?
N1 C1 C2 C2 -174.6(2) . . . 3_766 ?
O1 C1 C2 C3 -175.4(2) . . . . ?
N1 C1 C2 C3 4.5(2) . . . . ?
C2 C2 C3 C4 -4.4(5) 3_766 . . . ?
C1 C2 C3 C4 176.6(2) . . . . ?
C2 C2 C3 C8 175.0(3) 3_766 . . . ?
C1 C2 C3 C8 -4.0(2) . . . . ?
C8 C3 C4 C5 -2.2(3) . . . . ?
C2 C3 C4 C5 177.2(2) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 2.2(3) . . . . ?
C4 C5 C6 C9 -176.03(19) . . . . ?
C5 C6 C7 C8 -2.3(3) . . . . ?
C9 C6 C7 C8 175.89(17) . . . . ?
C6 C7 C8 N1 -179.37(18) . . . . ?
C6 C7 C8 C3 0.2(3) . . . . ?
C1 N1 C8 C7 -179.51(19) . . . . ?
C22 N1 C8 C7 -5.6(3) . . . . ?
C1 N1 C8 C3 0.9(2) . . . . ?
C22 N1 C8 C3 174.78(17) . . . . ?
C4 C3 C8 C7 2.1(3) . . . . ?
C2 C3 C8 C7 -177.48(18) . . . . ?
C4 C3 C8 N1 -178.29(17) . . . . ?
C2 C3 C8 N1 2.1(2) . . . . ?
C5 C6 C9 C10 10.3(3) . . . . ?
C7 C6 C9 C10 -167.9(2) . . . . ?
C5 C6 C9 S1 -171.82(16) . . . . ?
C7 C6 C9 S1 10.0(3) . . . . ?
C12 S1 C9 C10 0.02(16) . . . . ?
C12 S1 C9 C6 -178.23(16) . . . . ?
C6 C9 C10 C11 178.10(19) . . . . ?
S1 C9 C10 C11 0.0(2) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C13 -178.81(19) . . . . ?
C10 C11 C12 S1 0.0(2) . . . . ?
C9 S1 C12 C11 -0.03(16) . . . . ?
C9 S1 C12 C13 178.92(16) . . . . ?
C11 C12 C13 C14 179.4(2) . . . . ?
S1 C12 C13 C14 0.6(3) . . . . ?
C11 C12 C13 S2 -1.1(3) . . . . ?
S1 C12 C13 S2 -179.81(11) . . . . ?
C16 S2 C13 C14 -0.60(17) . . . . ?
C16 S2 C13 C12 179.77(16) . . . . ?
C12 C13 C14 C15 -179.9(2) . . . . ?
S2 C13 C14 C15 0.5(2) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C17 178.8(2) . . . . ?
C14 C15 C16 S2 -0.3(2) . . . . ?
C13 S2 C16 C15 0.51(16) . . . . ?
C13 S2 C16 C17 -178.65(16) . . . . ?
C15 C16 C17 C18 172.0(2) . . . . ?
S2 C16 C17 C18 -9.0(3) . . . . ?
C15 C16 C17 C20 -8.7(3) . . . . ?
S2 C16 C17 C20 170.26(17) . . . . ?
C20 C17 C18 C19 0.9(3) . . . . ?
C16 C17 C18 C19 -179.8(2) . . . . ?
C21 N2 C19 C18 -0.6(4) . . . . ?
C17 C18 C19 N2 -0.1(4) . . . . ?
C18 C17 C20 C21 -1.0(3) . . . . ?
C16 C17 C20 C21 179.7(2) . . . . ?
C19 N2 C21 C20 0.5(4) . . . . ?
C17 C20 C21 N2 0.3(4) . . . . ?
C1 N1 C22 C23 -106.5(2) . . . . ?
C8 N1 C22 C23 80.4(2) . . . . ?
N1 C22 C23 C24 70.3(3) . . . . ?
N1 C22 C23 C26' -153.9(5) . . . . ?
N1 C22 C23 C26 -170.4(5) . . . . ?
C26' C23 C24 C25 59.6(5) . . . . ?
C26 C23 C24 C25 79.4(5) . . . . ?
C22 C23 C24 C25 -165.6(2) . . . . ?
C24 C23 C26 C27 -160.6(7) . . . . ?
C22 C23 C26 C27 78.4(8) . . . . ?
C23 C26 C27 C28 69.8(10) . . . . ?
C26 C27 C28 C29 -180(2) . . . . ?
C24 C23 C26' C27' -148.7(6) . . . . ?
C22 C23 C26' C27' 77.0(7) . . . . ?
C23 C26' C27' C28' 179.9(6) . . . . ?
C26' C27' C28' C29' -177(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19A O1 0.95 2.44 3.350(3) 161.5 1_445

_refine_diff_density_max         0.916
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.056

