# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_murayama20170223
_audit_block_doi                 10.5517/ccdc.csd.cc1p8rj7
_database_code_depnum_ccdc_archive 'CCDC 1557549'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H38 N2 O3 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         614.77

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5942(7)
_cell_length_b                   8.7199(4)
_cell_length_c                   21.4742(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.5160(10)
_cell_angle_gamma                90
_cell_volume                     3101.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.3260
_cell_measurement_theta_max      24.9935
_cell_measurement_temperature    123.0(2)

_exptl_crystal_description       ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304

_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      123.0(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            20548
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             5453
_reflns_number_gt                4679
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0992
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_number_reflns         5453
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+2.1814P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.756
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0058(5)

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'

_computing_data_collection       'Bruker Instrument Service v3.0.29'
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHELL V6.3.1 (Bruke AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.60561(10) 0.42658(19) 0.30165(8) 0.0191(4) Uani d . . . 1 . .
C C2 0.67844(10) 0.41205(18) 0.34428(8) 0.0175(4) Uani d . . . 1 . .
C C3 0.67557(10) 0.46057(18) 0.40451(8) 0.0170(3) Uani d . . . 1 . .
C C4 0.61268(10) 0.56535(18) 0.42146(8) 0.0182(4) Uani d . . . 1 . .
C C5 0.61468(10) 0.64268(19) 0.47913(8) 0.0215(4) Uani d . . . 1 . .
H H5 0.6549 0.6164 0.5107 0.026 Uiso calc U . R 1 . .
C C6 0.55970(11) 0.7552(2) 0.49074(9) 0.0245(4) Uani d . . . 1 . .
H H6 0.5624 0.8067 0.5298 0.029 Uiso calc U . R 1 . .
C C7 0.49987(10) 0.7935(2) 0.44485(9) 0.0243(4) Uani d . . . 1 . .
H H7 0.463 0.8738 0.4523 0.029 Uiso calc U . R 1 . .
C C8 0.49360(10) 0.7161(2) 0.38887(8) 0.0226(4) Uani d . . . 1 . .
H H8 0.4516 0.7408 0.3585 0.027 Uiso calc U . R 1 . .
C C9 0.54951(10) 0.60069(19) 0.37690(8) 0.0188(4) Uani d . . . 1 . .
C C10 0.73396(10) 0.40018(18) 0.45500(7) 0.0168(3) Uani d . . . 1 . .
H H10 0.758 0.4864 0.4806 0.02 Uiso calc U . R 1 . .
C C11 0.68519(10) 0.2907(2) 0.49636(8) 0.0215(4) Uani d . . . 1 . .
H H11 0.631 0.3307 0.5064 0.026 Uiso calc U . R 1 . .
C C12 0.73942(11) 0.2414(2) 0.55368(8) 0.0259(4) Uani d . . . 1 . .
H H12A 0.7071 0.1947 0.586 0.031 Uiso calc U . R 1 . .
H H12B 0.7699 0.3297 0.572 0.031 Uiso calc U . R 1 . .
C C13 0.79705(11) 0.1217(2) 0.52647(8) 0.0249(4) Uani d . . . 1 . .
H H13A 0.8543 0.1494 0.5361 0.03 Uiso calc U . R 1 . .
H H13B 0.7871 0.0177 0.5428 0.03 Uiso calc U . R 1 . .
C C14 0.77474(10) 0.13134(19) 0.45582(8) 0.0212(4) Uani d . . . 1 . .
H H14 0.7941 0.0429 0.4311 0.025 Uiso calc U . R 1 . .
C C15 0.80181(10) 0.29237(18) 0.43263(8) 0.0171(3) Uani d . . . 1 . .
H H15 0.8534 0.3201 0.4564 0.02 Uiso calc U . R 1 . .
C C16 0.68236(10) 0.1455(2) 0.45604(9) 0.0233(4) Uani d . . . 1 . .
H H16A 0.6563 0.1625 0.4139 0.028 Uiso calc U . R 1 . .
H H16B 0.6571 0.0575 0.4765 0.028 Uiso calc U . R 1 . .
C C17 0.81662(10) 0.29694(18) 0.36345(8) 0.0170(3) Uani d . . . 1 . .
C C18 0.89235(10) 0.25551(19) 0.34003(8) 0.0194(4) Uani d . . . 1 . .
C C19 0.89808(11) 0.2521(2) 0.27544(8) 0.0248(4) Uani d . . . 1 . .
H H19 0.9472 0.2193 0.2592 0.03 Uiso calc U . R 1 . .
C C20 0.83478(11) 0.2948(2) 0.23436(8) 0.0268(4) Uani d . . . 1 . .
H H20 0.8406 0.2903 0.1907 0.032 Uiso calc U . R 1 . .
C C21 0.76363(11) 0.3435(2) 0.25674(8) 0.0232(4) Uani d . . . 1 . .
H H21 0.7211 0.3778 0.2285 0.028 Uiso calc U . R 1 . .
C C22 0.75292(10) 0.34312(18) 0.32115(8) 0.0182(4) Uani d . . . 1 . .
C C23 0.46658(10) 0.5161(2) 0.28277(8) 0.0215(4) Uani d . . . 1 . .
H H23A 0.4759 0.4755 0.2408 0.026 Uiso calc U . R 1 A 1
H H23B 0.4456 0.6219 0.2778 0.026 Uiso calc U . R 1 A 1
C C24 0.40439(10) 0.4181(2) 0.31232(8) 0.0205(4) Uani d . . . 1 B 1
C C25 0.32925(10) 0.4777(2) 0.32450(9) 0.0272(4) Uani d . . . 1 B 1
H H25 0.3183 0.5832 0.317 0.033 Uiso calc U . R 1 B 1
C C26 0.27020(11) 0.3849(3) 0.34747(9) 0.0342(5) Uani d . . . 1 B 1
H H26 0.219 0.4269 0.3555 0.041 Uiso calc U . R 1 B 1
C C27 0.28560(12) 0.2314(3) 0.35872(9) 0.0348(5) Uani d . . . 1 B 1
H H27 0.245 0.1676 0.3744 0.042 Uiso calc U . R 1 B 1
C C28 0.36025(12) 0.1706(2) 0.34710(9) 0.0309(4) Uani d . . . 1 B 1
H H28 0.3709 0.065 0.3548 0.037 Uiso calc U . R 1 B 1
C C29 0.41941(11) 0.2632(2) 0.32432(8) 0.0248(4) Uani d . . . 1 B 1
H H29 0.4707 0.2209 0.3168 0.03 Uiso calc U . R 1 B 1
C C30 0.97058(10) 0.2185(2) 0.38100(8) 0.0213(4) Uani d . . . 1 . .
C C31 0.96133(11) 0.0843(2) 0.42596(9) 0.0259(4) Uani d . . . 1 . .
H H31A 1.0141 0.0588 0.4463 0.039 Uiso calc U . R 1 . .
H H31B 0.9399 -0.0049 0.4027 0.039 Uiso calc U . R 1 . .
H H31C 0.9241 0.1133 0.4577 0.039 Uiso calc U . R 1 . .
C C32 1.04215(11) 0.1742(2) 0.34224(9) 0.0275(4) Uani d . . . 1 . .
H H32A 1.0524 0.2568 0.3129 0.041 Uiso calc U . R 1 . .
H H32B 1.0292 0.0796 0.3191 0.041 Uiso calc U . R 1 . .
H H32C 1.0903 0.1578 0.3702 0.041 Uiso calc U . R 1 . .
C C33 0.92537(10) 0.62201(19) 0.38066(8) 0.0197(4) Uani d . . . 1 C 1
C C34 0.90018(11) 0.6492(2) 0.31887(8) 0.0257(4) Uani d . . . 1 C 1
H H34 0.932 0.6151 0.2863 0.031 Uiso calc U . R 1 C 1
C C35 0.82845(12) 0.7263(2) 0.30496(8) 0.0280(4) Uani d . . . 1 C 1
H H35 0.8117 0.7459 0.2626 0.034 Uiso calc U . R 1 C 1
C C36 0.78042(11) 0.77567(19) 0.35209(8) 0.0226(4) Uani d . . . 1 C 1
C C37 0.80668(10) 0.74595(19) 0.41383(8) 0.0205(4) Uani d . . . 1 C 1
H H37 0.7745 0.7785 0.4465 0.025 Uiso calc U . R 1 C 1
C C38 0.87869(10) 0.66998(19) 0.42861(8) 0.0198(4) Uani d . . . 1 C 1
H H38 0.8959 0.651 0.4709 0.024 Uiso calc U . R 1 C 1
C C39 0.70216(11) 0.8581(2) 0.33615(9) 0.0292(4) Uani d . . . 1 C 1
H H39A 0.6716 0.867 0.3736 0.044 Uiso calc U . R 1 C 1
H H39B 0.6704 0.8002 0.3042 0.044 Uiso calc U . R 1 C 1
H H39C 0.7135 0.9607 0.3203 0.044 Uiso calc U . R 1 C 1
N N1 0.54421(8) 0.51934(16) 0.32071(6) 0.0188(3) Uani d . . . 1 . .
N N2 0.99758(8) 0.35136(16) 0.42145(6) 0.0198(3) Uani d . . . 1 . .
H H2A 1.0433 0.3193 0.4432 0.024 Uiso calc U . R 1 . .
H H2B 0.9595 0.3617 0.4499 0.024 Uiso calc U . R 1 . .
O O1 0.59543(7) 0.35374(14) 0.25233(6) 0.0241(3) Uani d . . . 1 . .
O O2 1.05464(7) 0.59733(15) 0.45288(6) 0.0251(3) Uani d . . . 1 . .
O O3 1.05945(7) 0.51613(15) 0.34274(6) 0.0269(3) Uani d . . . 1 . .
S S1 1.01664(2) 0.52350(5) 0.39844(2) 0.02028(13) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.238(2) ?
C1 N1 . 1.382(2) ?
C1 C2 . 1.476(2) ?
C2 C3 . 1.364(2) ?
C2 C22 . 1.487(2) ?
C3 C4 . 1.450(2) ?
C3 C10 . 1.504(2) ?
C4 C5 . 1.409(2) ?
C4 C9 . 1.409(2) ?
C5 C6 . 1.373(2) ?
C5 H5 . 0.95 ?
C6 C7 . 1.396(3) ?
C6 H6 . 0.95 ?
C7 C8 . 1.377(3) ?
C7 H7 . 0.95 ?
C8 C9 . 1.403(2) ?
C8 H8 . 0.95 ?
C9 N1 . 1.398(2) ?
C10 C11 . 1.563(2) ?
C10 C15 . 1.565(2) ?
C10 H10 . 1.0 ?
C11 C16 . 1.533(2) ?
C11 C12 . 1.541(3) ?
C11 H11 . 1.0 ?
C12 C13 . 1.553(2) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C14 . 1.542(2) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C16 . 1.538(2) ?
C14 C15 . 1.565(2) ?
C14 H14 . 1.0 ?
C15 C17 . 1.521(2) ?
C15 H15 . 1.0 ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C22 . 1.410(2) ?
C17 C18 . 1.428(2) ?
C18 C19 . 1.396(2) ?
C18 C30 . 1.557(2) ?
C19 C20 . 1.381(3) ?
C19 H19 . 0.95 ?
C20 C21 . 1.369(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.405(2) ?
C21 H21 . 0.95 ?
C23 N1 . 1.482(2) ?
C23 C24 . 1.509(2) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.390(2) ?
C24 C29 . 1.394(3) ?
C25 C26 . 1.385(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.382(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.384(3) ?
C27 H27 . 0.95 ?
C28 C29 . 1.384(3) ?
C28 H28 . 0.95 ?
C29 H29 . 0.95 ?
C30 N2 . 1.500(2) ?
C30 C31 . 1.531(2) ?
C30 C32 . 1.541(2) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C34 . 1.387(2) ?
C33 C38 . 1.390(2) ?
C33 S1 . 1.7626(17) ?
C34 C35 . 1.384(3) ?
C34 H34 . 0.95 ?
C35 C36 . 1.394(3) ?
C35 H35 . 0.95 ?
C36 C37 . 1.394(2) ?
C36 C39 . 1.505(3) ?
C37 C38 . 1.386(2) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
N2 S1 . 1.6175(14) ?
N2 H2A . 0.91 ?
N2 H2B . 0.91 ?
O2 S1 . 1.4451(13) ?
O3 S1 . 1.4296(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 N1 . . 119.29(15) ?
O1 C1 C2 . . 123.38(15) ?
N1 C1 C2 . . 117.18(14) ?
C3 C2 C1 . . 119.11(15) ?
C3 C2 C22 . . 121.33(15) ?
C1 C2 C22 . . 119.55(14) ?
C2 C3 C4 . . 120.05(15) ?
C2 C3 C10 . . 121.09(15) ?
C4 C3 C10 . . 118.76(14) ?
C5 C4 C9 . . 117.94(15) ?
C5 C4 C3 . . 122.94(16) ?
C9 C4 C3 . . 118.95(15) ?
C6 C5 C4 . . 121.44(17) ?
C6 C5 H5 . . 119.3 ?
C4 C5 H5 . . 119.3 ?
C5 C6 C7 . . 119.64(17) ?
C5 C6 H6 . . 120.2 ?
C7 C6 H6 . . 120.2 ?
C8 C7 C6 . . 120.78(16) ?
C8 C7 H7 . . 119.6 ?
C6 C7 H7 . . 119.6 ?
C7 C8 C9 . . 119.72(17) ?
C7 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
N1 C9 C8 . . 120.98(15) ?
N1 C9 C4 . . 118.68(15) ?
C8 C9 C4 . . 120.34(15) ?
C3 C10 C11 . . 106.88(13) ?
C3 C10 C15 . . 115.64(13) ?
C11 C10 C15 . . 102.41(13) ?
C3 C10 H10 . . 110.5 ?
C11 C10 H10 . . 110.5 ?
C15 C10 H10 . . 110.5 ?
C16 C11 C12 . . 102.52(14) ?
C16 C11 C10 . . 100.52(13) ?
C12 C11 C10 . . 109.09(14) ?
C16 C11 H11 . . 114.4 ?
C12 C11 H11 . . 114.4 ?
C10 C11 H11 . . 114.4 ?
C11 C12 C13 . . 103.29(14) ?
C11 C12 H12A . . 111.1 ?
C13 C12 H12A . . 111.1 ?
C11 C12 H12B . . 111.1 ?
C13 C12 H12B . . 111.1 ?
H12A C12 H12B . . 109.1 ?
C14 C13 C12 . . 102.56(14) ?
C14 C13 H13A . . 111.3 ?
C12 C13 H13A . . 111.3 ?
C14 C13 H13B . . 111.3 ?
C12 C13 H13B . . 111.3 ?
H13A C13 H13B . . 109.2 ?
C16 C14 C13 . . 100.40(14) ?
C16 C14 C15 . . 103.58(13) ?
C13 C14 C15 . . 107.78(14) ?
C16 C14 H14 . . 114.5 ?
C13 C14 H14 . . 114.5 ?
C15 C14 H14 . . 114.5 ?
C17 C15 C14 . . 113.64(13) ?
C17 C15 C10 . . 116.52(13) ?
C14 C15 C10 . . 102.44(12) ?
C17 C15 H15 . . 107.9 ?
C14 C15 H15 . . 107.9 ?
C10 C15 H15 . . 107.9 ?
C11 C16 C14 . . 94.12(13) ?
C11 C16 H16A . . 112.9 ?
C14 C16 H16A . . 112.9 ?
C11 C16 H16B . . 112.9 ?
C14 C16 H16B . . 112.9 ?
H16A C16 H16B . . 110.3 ?
C22 C17 C18 . . 119.11(15) ?
C22 C17 C15 . . 118.50(14) ?
C18 C17 C15 . . 122.39(15) ?
C19 C18 C17 . . 118.04(16) ?
C19 C18 C30 . . 116.86(14) ?
C17 C18 C30 . . 125.07(15) ?
C20 C19 C18 . . 122.23(16) ?
C20 C19 H19 . . 118.9 ?
C18 C19 H19 . . 118.9 ?
C21 C20 C19 . . 119.86(16) ?
C21 C20 H20 . . 120.1 ?
C19 C20 H20 . . 120.1 ?
C20 C21 C22 . . 120.57(17) ?
C20 C21 H21 . . 119.7 ?
C22 C21 H21 . . 119.7 ?
C21 C22 C17 . . 119.99(15) ?
C21 C22 C2 . . 119.06(15) ?
C17 C22 C2 . . 120.40(15) ?
N1 C23 C24 . . 111.94(14) ?
N1 C23 H23A . . 109.2 ?
C24 C23 H23A . . 109.2 ?
N1 C23 H23B . . 109.2 ?
C24 C23 H23B . . 109.2 ?
H23A C23 H23B . . 107.9 ?
C25 C24 C29 . . 118.65(17) ?
C25 C24 C23 . . 120.77(16) ?
C29 C24 C23 . . 120.46(15) ?
C26 C25 C24 . . 120.74(18) ?
C26 C25 H25 . . 119.6 ?
C24 C25 H25 . . 119.6 ?
C27 C26 C25 . . 120.07(18) ?
C27 C26 H26 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C26 C27 C28 . . 119.85(18) ?
C26 C27 H27 . . 120.1 ?
C28 C27 H27 . . 120.1 ?
C29 C28 C27 . . 120.16(19) ?
C29 C28 H28 . . 119.9 ?
C27 C28 H28 . . 119.9 ?
C28 C29 C24 . . 120.53(17) ?
C28 C29 H29 . . 119.7 ?
C24 C29 H29 . . 119.7 ?
N2 C30 C31 . . 105.24(14) ?
N2 C30 C32 . . 107.11(14) ?
C31 C30 C32 . . 105.02(14) ?
N2 C30 C18 . . 112.12(13) ?
C31 C30 C18 . . 113.72(14) ?
C32 C30 C18 . . 112.98(14) ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C30 C32 H32A . . 109.5 ?
C30 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C30 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C34 C33 C38 . . 120.55(16) ?
C34 C33 S1 . . 119.68(13) ?
C38 C33 S1 . . 119.77(13) ?
C35 C34 C33 . . 119.63(17) ?
C35 C34 H34 . . 120.2 ?
C33 C34 H34 . . 120.2 ?
C34 C35 C36 . . 121.05(17) ?
C34 C35 H35 . . 119.5 ?
C36 C35 H35 . . 119.5 ?
C35 C36 C37 . . 118.27(16) ?
C35 C36 C39 . . 120.40(16) ?
C37 C36 C39 . . 121.33(16) ?
C38 C37 C36 . . 121.43(16) ?
C38 C37 H37 . . 119.3 ?
C36 C37 H37 . . 119.3 ?
C37 C38 C33 . . 119.06(16) ?
C37 C38 H38 . . 120.5 ?
C33 C38 H38 . . 120.5 ?
C36 C39 H39A . . 109.5 ?
C36 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C36 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C1 N1 C9 . . 122.96(14) ?
C1 N1 C23 . . 117.24(14) ?
C9 N1 C23 . . 119.41(13) ?
C30 N2 S1 . . 126.64(11) ?
C30 N2 H2A . . 105.7 ?
S1 N2 H2A . . 105.7 ?
C30 N2 H2B . . 105.7 ?
S1 N2 H2B . . 105.7 ?
H2A N2 H2B . . 106.1 ?
O3 S1 O2 . . 118.84(7) ?
O3 S1 N2 . . 109.30(8) ?
O2 S1 N2 . . 104.48(7) ?
O3 S1 C33 . . 107.77(8) ?
O2 S1 C33 . . 106.54(8) ?
N2 S1 C33 . . 109.69(8) ?

