# Electronic Supplementary Material (ESI) for ChemComm.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1551700'
_audit_update_record             
;
2017-06-12 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H25 N3 O2 S'
_chemical_formula_weight         431.54

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.3022(7)
_cell_length_b                   10.3972(7)
_cell_length_c                   11.6686(6)
_cell_angle_alpha                65.882(6)
_cell_angle_beta                 79.944(5)
_cell_angle_gamma                81.015(6)
_cell_volume                     1118.23(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12157
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.810
_diffrn_reflns_theta_max         30.960
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6221
_reflns_number_gt                3899
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_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)+(0.0687P)²+0.3809P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6221
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1713
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_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 0.50227(6) 0.54590(6) 0.72085(5) 0.04183(18) Uani 1 1 d . . . . .
O1 O 0.45946(17) 0.5305(2) 0.61675(16) 0.0560(5) Uani 1 1 d . . . . .
O2 O 0.5264(2) 0.42024(19) 0.82986(17) 0.0619(5) Uani 1 1 d . . . . .
N1 N 0.63183(18) 0.6327(2) 0.67749(17) 0.0401(4) Uani 1 1 d . . . . .
H1 H 0.646754 0.676016 0.724124 0.048 Uiso 1 1 calc R U . . .
N2 N 0.71580(17) 0.58511(19) 0.49272(16) 0.0359(4) Uani 1 1 d . . . . .
N3 N 0.86766(19) 0.8012(2) 0.58953(19) 0.0455(5) Uani 1 1 d . . . . .
C1 C 0.7139(2) 0.6417(2) 0.57894(19) 0.0329(4) Uani 1 1 d . . . . .
C2 C 0.8380(2) 0.7188(2) 0.54378(19) 0.0352(5) Uani 1 1 d . . . . .
C3 C 0.9143(2) 0.6839(2) 0.44054(19) 0.0349(5) Uani 1 1 d . . . . .
C4 C 1.0387(2) 0.7143(2) 0.3725(2) 0.0410(5) Uani 1 1 d . . . . .
C5 C 1.0774(2) 0.6681(2) 0.2750(2) 0.0433(5) Uani 1 1 d . . . . .
H5 H 1.162706 0.686185 0.228734 0.052 Uiso 1 1 calc R U . . .
C6 C 0.9976(2) 0.5965(2) 0.2414(2) 0.0416(5) Uani 1 1 d . . . . .
C7 C 0.8723(2) 0.5664(2) 0.3104(2) 0.0397(5) Uani 1 1 d . . . . .
H7 H 0.815389 0.517798 0.289400 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8345(2) 0.6089(2) 0.40877(19) 0.0338(4) Uani 1 1 d . . . . .
C9 C 0.7758(2) 0.8489(2) 0.6732(2) 0.0399(5) Uani 1 1 d . . . . .
C10 C 0.7994(3) 0.8099(3) 0.7969(2) 0.0470(6) Uani 1 1 d . . . . .
H10 H 0.875030 0.747479 0.826965 0.056 Uiso 1 1 calc R U . . .
C11 C 0.7131(3) 0.8616(3) 0.8768(2) 0.0495(6) Uani 1 1 d . . . . .
C12 C 0.6093(3) 0.9590(3) 0.8291(2) 0.0500(6) Uani 1 1 d . . . . .
H12 H 0.551337 0.996507 0.883173 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5869(2) 1.0038(3) 0.7044(2) 0.0462(6) Uani 1 1 d . . . . .
C14 C 0.6705(2) 0.9471(2) 0.6277(2) 0.0437(5) Uani 1 1 d . . . . .
H14 H 0.655674 0.975810 0.542243 0.052 Uiso 1 1 calc R U . . .
C15 C 1.1284(3) 0.7938(3) 0.4029(3) 0.0593(7) Uani 1 1 d . . . . .
H15A H 1.220286 0.771649 0.371898 0.089 Uiso 1 1 calc R U . . .
H15B H 1.119657 0.765860 0.494671 0.089 Uiso 1 1 calc R U . . .
H15C H 1.103723 0.895695 0.361851 0.089 Uiso 1 1 calc R U . . .
C16 C 1.0435(3) 0.5517(3) 0.1329(2) 0.0586(7) Uani 1 1 d . . . . .
H16A H 1.038231 0.634472 0.052979 0.088 Uiso 1 1 calc R U . . .
H16B H 0.986945 0.482099 0.136932 0.088 Uiso 1 1 calc R U . . .
H16C H 1.135304 0.509369 0.137949 0.088 Uiso 1 1 calc R U . . .
C17 C 0.7316(4) 0.8101(4) 1.0145(3) 0.0825(10) Uani 1 1 d . . . . .
H17A H 0.690407 0.881860 1.047307 0.124 Uiso 1 1 calc R U . . .
H17B H 0.826356 0.793338 1.023005 0.124 Uiso 1 1 calc R U . . .
H17C H 0.689927 0.721805 1.062575 0.124 Uiso 1 1 calc R U . . .
C18 C 0.4747(3) 1.1136(3) 0.6539(3) 0.0694(8) Uani 1 1 d . . . . .
H18A H 0.390235 1.072887 0.691958 0.104 Uiso 1 1 calc R U . . .
H18B H 0.482737 1.144510 0.561809 0.104 Uiso 1 1 calc R U . . .
H18C H 0.478084 1.194958 0.675083 0.104 Uiso 1 1 calc R U . . .
C19 C 0.3853(2) 0.6635(2) 0.7659(2) 0.0394(5) Uani 1 1 d . . . . .
C20 C 0.3931(3) 0.6814(3) 0.8754(2) 0.0498(6) Uani 1 1 d . . . . .
H20 H 0.460750 0.629722 0.927077 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3006(3) 0.7759(3) 0.9082(2) 0.0574(7) Uani 1 1 d . . . . .
H21 H 0.305527 0.788674 0.983359 0.069 Uiso 1 1 calc R U . . .
C22 C 0.2011(3) 0.8524(3) 0.8350(3) 0.0550(7) Uani 1 1 d . . . . .
C23 C 0.1970(3) 0.8328(3) 0.7260(3) 0.0614(7) Uani 1 1 d . . . . .
H23 H 0.129620 0.884345 0.674073 0.074 Uiso 1 1 calc R U . . .
C24 C 0.2885(3) 0.7400(3) 0.6908(2) 0.0529(6) Uani 1 1 d . . . . .
H24 H 0.284761 0.729012 0.614576 0.063 Uiso 1 1 calc R U . . .
C25 C 0.1009(3) 0.9538(4) 0.8731(4) 0.0834(10) Uani 1 1 d . . . . .
H25A H 0.127377 1.050162 0.827480 0.125 Uiso 1 1 calc R U . . .
H25B H 0.096011 0.927913 0.964405 0.125 Uiso 1 1 calc R U . . .
H25C H 0.013956 0.949458 0.852376 0.125 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 O2 1.4274(19) . ?
S1 O1 1.4365(16) . ?
S1 N1 1.6181(18) . ?
S1 C19 1.751(2) . ?
N1 C1 1.282(3) . ?
N2 C1 1.354(2) . ?
N2 C8 1.413(3) . ?
N3 C2 1.275(3) . ?
N3 C9 1.422(3) . ?
C1 C2 1.521(3) . ?
C2 C3 1.462(3) . ?
C3 C4 1.392(3) . ?
C3 C8 1.401(3) . ?
C4 C5 1.383(3) . ?
C4 C15 1.501(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.403(3) . ?
C6 C16 1.499(3) . ?
C7 C8 1.368(3) . ?
C9 C14 1.383(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.386(3) . ?
C11 C12 1.374(4) . ?
C11 C17 1.509(4) . ?
C12 C13 1.385(3) . ?
C13 C14 1.377(3) . ?
C13 C18 1.504(4) . ?
C19 C24 1.372(3) . ?
C19 C20 1.381(3) . ?
C20 C21 1.382(4) . ?
C21 C22 1.381(4) . ?
C22 C23 1.376(4) . ?
C22 C25 1.502(4) . ?
C23 C24 1.376(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
O2 S1 O1 117.50(11) . . ?
O2 S1 N1 108.02(11) . . ?
O1 S1 N1 112.05(10) . . ?
O2 S1 C19 109.25(11) . . ?
O1 S1 C19 108.15(11) . . ?
N1 S1 C19 100.49(10) . . ?
C1 N1 S1 123.61(15) . . ?
C1 N2 C8 110.42(17) . . ?
C2 N3 C9 122.30(19) . . ?
N1 C1 N2 130.45(19) . . ?
N1 C1 C2 122.35(17) . . ?
N2 C1 C2 107.12(16) . . ?
N3 C2 C3 126.8(2) . . ?
N3 C2 C1 128.09(19) . . ?
C3 C2 C1 104.99(16) . . ?
C4 C3 C8 119.67(19) . . ?
C4 C3 C2 133.41(19) . . ?
C8 C3 C2 106.87(18) . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 C15 120.8(2) . . ?
C3 C4 C15 121.8(2) . . ?
C4 C5 C6 123.2(2) . . ?
C5 C6 C7 119.1(2) . . ?
C5 C6 C16 120.9(2) . . ?
C7 C6 C16 120.0(2) . . ?
C8 C7 C6 118.0(2) . . ?
C7 C8 C3 122.6(2) . . ?
C7 C8 N2 127.28(19) . . ?
C3 C8 N2 110.11(17) . . ?
C14 C9 C10 119.5(2) . . ?
C14 C9 N3 120.0(2) . . ?
C10 C9 N3 120.2(2) . . ?
C9 C10 C11 120.2(2) . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 C17 120.5(2) . . ?
C10 C11 C17 120.5(3) . . ?
C11 C12 C13 121.7(2) . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 C18 120.9(2) . . ?
C12 C13 C18 120.5(2) . . ?
C13 C14 C9 121.0(2) . . ?
C24 C19 C20 120.3(2) . . ?
C24 C19 S1 119.91(17) . . ?
C20 C19 S1 119.73(19) . . ?
C19 C20 C21 118.6(2) . . ?
C22 C21 C20 122.0(2) . . ?
C23 C22 C21 117.7(2) . . ?
C23 C22 C25 121.2(3) . . ?
C21 C22 C25 121.1(3) . . ?
C24 C23 C22 121.4(3) . . ?
C19 C24 C23 119.9(2) . . ?

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_g170526e
_database_code_depnum_ccdc_archive 'CCDC 1563708'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_audit_creation_date             2017-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H27 N3 O3 S'
_chemical_formula_sum            'C17 H27 N3 O3 S'
_chemical_formula_weight         353.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.6550(6)
_cell_length_b                   11.2975(7)
_cell_length_c                   29.9934(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.006(5)
_cell_angle_gamma                90
_cell_volume                     3946.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2802
_cell_measurement_temperature    284.94(10)
_cell_measurement_theta_max      73.3380
_cell_measurement_theta_min      4.8680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.066
_diffrn_reflns_theta_max         67.066
_diffrn_reflns_theta_min         4.023
_diffrn_ambient_temperature      284.94(10)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -117.00  -32.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343  165.0000  -92.5273 85

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00   26.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343   37.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2343   37.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega   57.00   97.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2343 -125.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00  127.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -61.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega   29.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
  7 omega   61.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega   51.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  -30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   53.00  154.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522   15.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
 10 omega   77.00  149.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  178.0000 -150.0000 72

#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  127.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.9522  178.0000  -90.0000 40
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0972592000
_diffrn_orient_matrix_UB_12      0.0909153000
_diffrn_orient_matrix_UB_13      -0.0050609000
_diffrn_orient_matrix_UB_21      -0.0733601000
_diffrn_orient_matrix_UB_22      0.0663045000
_diffrn_orient_matrix_UB_23      -0.0356530000
_diffrn_orient_matrix_UB_31      -0.0515962000
_diffrn_orient_matrix_UB_32      0.0769578000
_diffrn_orient_matrix_UB_33      0.0366672000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4365
_reflns_number_total             7045
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00129(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.2029
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N5(H5A), N6(H6A), C2(H2A), C3(H3A), C5(H5), C6(H6), C19(H19),
 C20(H20), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,
 H24B,H24C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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 0.30410(8) 0.48925(9) 0.51691(3) 0.0353(3) Uani 1 1 d . . . . .
S2 S -0.07062(9) 1.03338(10) 0.66938(3) 0.0421(3) Uani 1 1 d . . . . .
O1 O 0.3083(2) 0.5170(3) 0.47014(8) 0.0437(7) Uani 1 1 d . . . . .
O2 O 0.3122(3) 0.3669(3) 0.52899(9) 0.0436(7) Uani 1 1 d . . . . .
O3 O 0.3850(2) 0.3962(3) 0.63049(9) 0.0433(7) Uani 1 1 d . . . . .
O4 O -0.0881(3) 1.1491(3) 0.68742(10) 0.0574(8) Uani 1 1 d . . . . .
O5 O -0.1722(3) 0.9653(4) 0.65741(9) 0.0585(9) Uani 1 1 d . . . . .
O6 O -0.0577(3) 1.0525(3) 0.80598(9) 0.0535(8) Uani 1 1 d . . . . .
N1 N 0.3940(3) 0.5736(3) 0.54234(10) 0.0343(7) Uani 1 1 d . . . . .
N2 N 0.4939(3) 0.6306(3) 0.60597(10) 0.0352(7) Uani 1 1 d . . . . .
H2 H 0.5348 0.6075 0.6288 0.042 Uiso 1 1 calc R . . . .
N3 N 0.5406(3) 0.3586(3) 0.58856(10) 0.0377(7) Uani 1 1 d . . . . .
H3 H 0.5877 0.3930 0.5713 0.045 Uiso 1 1 calc R . . . .
N4 N 0.0172(3) 0.9539(3) 0.69992(11) 0.0440(8) Uani 1 1 d . . . . .
N5 N 0.0978(3) 0.8985(4) 0.76743(10) 0.0463(9) Uani 1 1 d . . . . .
H5A H 0.0919 0.8999 0.7959 0.056 Uiso 1 1 calc R . . . .
N6 N -0.1873(3) 0.9676(3) 0.75777(10) 0.0404(8) Uani 1 1 d . . . . .
H6A H -0.1927 0.9219 0.7348 0.048 Uiso 1 1 calc R . . . .
C1 C 0.1718(3) 0.5448(4) 0.53617(12) 0.0378(9) Uani 1 1 d . . . . .
C2 C 0.1449(4) 0.5214(5) 0.57976(14) 0.0513(11) Uani 1 1 d . . . . .
H2A H 0.1937 0.4760 0.5980 0.062 Uiso 1 1 calc R . . . .
C3 C 0.0434(4) 0.5669(5) 0.59581(15) 0.0556(12) Uani 1 1 d . . . . .
H3A H 0.0249 0.5520 0.6252 0.067 Uiso 1 1 calc R . . . .
C4 C -0.0306(4) 0.6337(4) 0.56915(14) 0.0460(10) Uani 1 1 d . . . . .
C5 C 0.0005(4) 0.6575(4) 0.52590(14) 0.0472(10) Uani 1 1 d . . . . .
H5 H -0.0476 0.7040 0.5077 0.057 Uiso 1 1 calc R . . . .
C6 C 0.1009(4) 0.6140(4) 0.50907(13) 0.0441(10) Uani 1 1 d . . . . .
H6 H 0.1205 0.6311 0.4800 0.053 Uiso 1 1 calc R . . . .
C7 C -0.1415(4) 0.6798(5) 0.58671(16) 0.0554(12) Uani 1 1 d . . . . .
H7A H -0.1991 0.6192 0.5843 0.083 Uiso 1 1 calc GR . . . .
H7B H -0.1662 0.7476 0.5696 0.083 Uiso 1 1 calc GR . . . .
H7C H -0.1300 0.7020 0.6174 0.083 Uiso 1 1 calc GR . . . .
C8 C 0.4455(3) 0.5470(3) 0.58132(11) 0.0310(8) Uani 1 1 d . . . . .
C9 C 0.4538(3) 0.4223(3) 0.60238(11) 0.0327(8) Uani 1 1 d . . . . .
C10 C 0.4859(4) 0.7605(4) 0.59894(12) 0.0378(9) Uani 1 1 d . . . . .
C11 C 0.3604(4) 0.7992(4) 0.60040(16) 0.0539(11) Uani 1 1 d . . . . .
H11A H 0.3176 0.7649 0.5757 0.081 Uiso 1 1 calc GR . . . .
H11B H 0.3559 0.8840 0.5986 0.081 Uiso 1 1 calc GR . . . .
H11C H 0.3287 0.7731 0.6278 0.081 Uiso 1 1 calc GR . . . .
C12 C 0.5391(4) 0.7943(4) 0.55511(14) 0.0468(10) Uani 1 1 d . . . . .
H12A H 0.6178 0.7694 0.5555 0.070 Uiso 1 1 calc GR . . . .
H12B H 0.5352 0.8786 0.5513 0.070 Uiso 1 1 calc GR . . . .
H12C H 0.4977 0.7563 0.5309 0.070 Uiso 1 1 calc GR . . . .
C13 C 0.5564(5) 0.8149(4) 0.63776(15) 0.0612(14) Uani 1 1 d . . . . .
H13A H 0.5244 0.7914 0.6655 0.092 Uiso 1 1 calc GR . . . .
H13B H 0.5546 0.8996 0.6353 0.092 Uiso 1 1 calc GR . . . .
H13C H 0.6343 0.7877 0.6368 0.092 Uiso 1 1 calc GR . . . .
C14 C 0.5643(4) 0.2331(4) 0.60009(14) 0.0446(10) Uani 1 1 d . . . . .
C15 C 0.4665(5) 0.1560(4) 0.58069(17) 0.0647(15) Uani 1 1 d . . . . .
H15A H 0.3956 0.1788 0.5936 0.097 Uiso 1 1 calc GR . . . .
H15B H 0.4822 0.0744 0.5874 0.097 Uiso 1 1 calc GR . . . .
H15C H 0.4605 0.1666 0.5489 0.097 Uiso 1 1 calc GR . . . .
C16 C 0.5760(5) 0.2164(4) 0.65068(14) 0.0551(12) Uani 1 1 d . . . . .
H16A H 0.6349 0.2678 0.6626 0.083 Uiso 1 1 calc GR . . . .
H16B H 0.5960 0.1356 0.6573 0.083 Uiso 1 1 calc GR . . . .
H16C H 0.5044 0.2351 0.6639 0.083 Uiso 1 1 calc GR . . . .
C17 C 0.6771(5) 0.2018(5) 0.5787(2) 0.0744(16) Uani 1 1 d . . . . .
H17A H 0.6698 0.2144 0.5471 0.112 Uiso 1 1 calc GR . . . .
H17B H 0.6951 0.1202 0.5845 0.112 Uiso 1 1 calc GR . . . .
H17C H 0.7373 0.2510 0.5911 0.112 Uiso 1 1 calc GR . . . .
C18 C 0.0119(4) 1.0470(4) 0.62125(12) 0.0400(9) Uani 1 1 d . . . . .
C19 C 0.0611(4) 1.1532(4) 0.61029(14) 0.0520(11) Uani 1 1 d . . . . .
H19 H 0.0501 1.2200 0.6277 0.062 Uiso 1 1 calc R . . . .
C20 C 0.1271(5) 1.1592(4) 0.57316(14) 0.0550(12) Uani 1 1 d . . . . .
H20 H 0.1599 1.2312 0.5656 0.066 Uiso 1 1 calc R . . . .
C21 C 0.1458(4) 1.0620(4) 0.54700(13) 0.0468(10) Uani 1 1 d . . . . .
C22 C 0.0976(4) 0.9560(5) 0.55890(15) 0.0558(12) Uani 1 1 d . . . . .
H22 H 0.1102 0.8891 0.5416 0.067 Uiso 1 1 calc R . . . .
C23 C 0.0311(5) 0.9465(4) 0.59575(15) 0.0572(12) Uani 1 1 d . . . . .
H23 H -0.0005 0.8741 0.6035 0.069 Uiso 1 1 calc R . . . .
C24 C 0.2188(5) 1.0682(5) 0.50678(15) 0.0622(13) Uani 1 1 d . . . . .
H24A H 0.1720 1.0537 0.4804 0.093 Uiso 1 1 calc GR . . . .
H24B H 0.2782 1.0094 0.5092 0.093 Uiso 1 1 calc GR . . . .
H24C H 0.2529 1.1453 0.5050 0.093 Uiso 1 1 calc GR . . . .
C25 C 0.0147(3) 0.9495(4) 0.74332(12) 0.0388(9) Uani 1 1 d . . . . .
C26 C -0.0822(3) 0.9969(4) 0.77209(12) 0.0379(9) Uani 1 1 d . . . . .
C27 C 0.2008(4) 0.8390(5) 0.74995(14) 0.0498(11) Uani 1 1 d . . . . .
C28 C 0.2707(5) 0.7941(7) 0.79050(17) 0.091(2) Uani 1 1 d . . . . .
H28A H 0.2880 0.8589 0.8103 0.137 Uiso 1 1 calc GR . . . .
H28B H 0.3409 0.7595 0.7809 0.137 Uiso 1 1 calc GR . . . .
H28C H 0.2272 0.7355 0.8058 0.137 Uiso 1 1 calc GR . . . .
C29 C 0.2718(4) 0.9261(5) 0.72372(19) 0.0672(14) Uani 1 1 d . . . . .
H29A H 0.2285 0.9513 0.6976 0.101 Uiso 1 1 calc GR . . . .
H29B H 0.3413 0.8883 0.7150 0.101 Uiso 1 1 calc GR . . . .
H29C H 0.2905 0.9935 0.7420 0.101 Uiso 1 1 calc GR . . . .
C30 C 0.1634(5) 0.7344(5) 0.72072(18) 0.0636(13) Uani 1 1 d . . . . .
H30A H 0.1171 0.6816 0.7376 0.095 Uiso 1 1 calc GR . . . .
H30B H 0.2301 0.6930 0.7110 0.095 Uiso 1 1 calc GR . . . .
H30C H 0.1197 0.7627 0.6952 0.095 Uiso 1 1 calc GR . . . .
C31 C -0.2965(4) 1.0055(4) 0.77727(14) 0.0463(10) Uani 1 1 d . . . . .
C32 C -0.3038(4) 0.9542(5) 0.82457(15) 0.0603(13) Uani 1 1 d . . . . .
H32A H -0.2960 0.8696 0.8234 0.090 Uiso 1 1 calc GR . . . .
H32B H -0.3768 0.9741 0.8365 0.090 Uiso 1 1 calc GR . . . .
H32C H -0.2434 0.9867 0.8434 0.090 Uiso 1 1 calc GR . . . .
C33 C -0.3023(4) 1.1396(5) 0.77685(17) 0.0585(12) Uani 1 1 d . . . . .
H33A H -0.2443 1.1710 0.7971 0.088 Uiso 1 1 calc GR . . . .
H33B H -0.3766 1.1647 0.7859 0.088 Uiso 1 1 calc GR . . . .
H33C H -0.2897 1.1680 0.7473 0.088 Uiso 1 1 calc GR . . . .
C34 C -0.3937(4) 0.9540(5) 0.74730(17) 0.0636(14) Uani 1 1 d . . . . .
H34A H -0.3883 0.9849 0.7176 0.095 Uiso 1 1 calc GR . . . .
H34B H -0.4665 0.9757 0.7590 0.095 Uiso 1 1 calc GR . . . .
H34C H -0.3873 0.8693 0.7466 0.095 Uiso 1 1 calc GR . . . .


_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 O1 1.440(3) . ?
S1 O2 1.431(3) . ?
S1 N1 1.591(3) . ?
S1 C1 1.780(4) . ?
S2 O4 1.432(4) . ?
S2 O5 1.446(3) . ?
S2 N4 1.620(4) . ?
S2 C18 1.769(4) . ?
O3 C9 1.220(5) . ?
O6 C26 1.221(5) . ?
N1 C8 1.330(5) . ?
N2 H2 0.8600 . ?
N2 C8 1.314(5) . ?
N2 C10 1.485(5) . ?
N3 H3 0.8600 . ?
N3 C9 1.320(5) . ?
N3 C14 1.483(5) . ?
N4 C25 1.304(5) . ?
N5 H5A 0.8600 . ?
N5 C25 1.321(5) . ?
N5 C27 1.487(5) . ?
N6 H6A 0.8600 . ?
N6 C26 1.326(5) . ?
N6 C31 1.482(5) . ?
C1 C2 1.381(6) . ?
C1 C6 1.381(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.392(7) . ?
C3 H3A 0.9300 . ?
C3 C4 1.380(7) . ?
C4 C5 1.385(6) . ?
C4 C7 1.506(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(7) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.545(5) . ?
C10 C11 1.529(6) . ?
C10 C12 1.522(6) . ?
C10 C13 1.530(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.532(7) . ?
C14 C16 1.531(6) . ?
C14 C17 1.524(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.374(6) . ?
C18 C23 1.392(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(7) . ?
C21 C22 1.375(7) . ?
C21 C24 1.502(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(7) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.541(5) . ?
C27 C28 1.527(6) . ?
C27 C29 1.522(7) . ?
C27 C30 1.526(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.538(6) . ?
C31 C33 1.517(7) . ?
C31 C34 1.536(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
O1 S1 N1 106.97(17) . . ?
O1 S1 C1 107.38(18) . . ?
O2 S1 O1 116.93(18) . . ?
O2 S1 N1 114.89(17) . . ?
O2 S1 C1 107.97(19) . . ?
N1 S1 C1 101.34(18) . . ?
O4 S2 O5 117.0(2) . . ?
O4 S2 N4 112.79(19) . . ?
O4 S2 C18 108.5(2) . . ?
O5 S2 N4 109.9(2) . . ?
O5 S2 C18 107.90(18) . . ?
N4 S2 C18 99.14(19) . . ?
C8 N1 S1 123.7(3) . . ?
C8 N2 H2 116.3 . . ?
C8 N2 C10 127.4(3) . . ?
C10 N2 H2 116.3 . . ?
C9 N3 H3 117.1 . . ?
C9 N3 C14 125.9(4) . . ?
C14 N3 H3 117.1 . . ?
C25 N4 S2 123.4(3) . . ?
C25 N5 H5A 116.9 . . ?
C25 N5 C27 126.1(3) . . ?
C27 N5 H5A 116.9 . . ?
C26 N6 H6A 116.7 . . ?
C26 N6 C31 126.6(3) . . ?
C31 N6 H6A 116.7 . . ?
C2 C1 S1 117.9(3) . . ?
C2 C1 C6 121.0(4) . . ?
C6 C1 S1 121.1(3) . . ?
C1 C2 H2A 120.6 . . ?
C1 C2 C3 118.7(4) . . ?
C3 C2 H2A 120.6 . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 C5 118.1(4) . . ?
C3 C4 C7 120.8(4) . . ?
C5 C4 C7 121.1(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 125.8(3) . . ?
N2 C8 N1 120.2(3) . . ?
N2 C8 C9 113.9(3) . . ?
O3 C9 N3 127.9(4) . . ?
O3 C9 C8 118.0(3) . . ?
N3 C9 C8 114.0(3) . . ?
N2 C10 C11 109.5(3) . . ?
N2 C10 C12 110.2(3) . . ?
N2 C10 C13 105.0(3) . . ?
C11 C10 C13 110.6(4) . . ?
C12 C10 C11 111.8(3) . . ?
C12 C10 C13 109.4(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 109.0(4) . . ?
N3 C14 C16 111.0(4) . . ?
N3 C14 C17 106.3(4) . . ?
C16 C14 C15 110.2(4) . . ?
C17 C14 C15 110.4(4) . . ?
C17 C14 C16 109.9(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 S2 121.0(3) . . ?
C19 C18 C23 120.3(4) . . ?
C23 C18 S2 118.7(3) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.1(4) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(4) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 118.3(4) . . ?
C20 C21 C24 121.9(4) . . ?
C22 C21 C24 119.8(4) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.5(5) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 H23 120.5 . . ?
C22 C23 C18 119.0(4) . . ?
C22 C23 H23 120.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 N5 121.4(4) . . ?
N4 C25 C26 126.0(4) . . ?
N5 C25 C26 112.5(3) . . ?
O6 C26 N6 125.8(4) . . ?
O6 C26 C25 119.4(4) . . ?
N6 C26 C25 114.8(3) . . ?
N5 C27 C28 106.5(3) . . ?
N5 C27 C29 110.5(4) . . ?
N5 C27 C30 109.6(4) . . ?
C29 C27 C28 110.0(5) . . ?
C29 C27 C30 110.7(4) . . ?
C30 C27 C28 109.5(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 C32 109.4(4) . . ?
N6 C31 C33 108.9(4) . . ?
N6 C31 C34 106.6(4) . . ?
C33 C31 C32 112.3(4) . . ?
C33 C31 C34 109.9(4) . . ?
C34 C31 C32 109.5(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
N2 H2 O6 0.86 2.06 2.858(4) 153.6 2_546
N3 H3 O1 0.86 2.04 2.897(4) 176.3 3_666

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1555517'
_audit_update_record             
;
2017-06-12 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 N3 O2 S'
_chemical_formula_weight         421.54

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.088(8)
_cell_length_b                   14.815(13)
_cell_length_c                   19.177(18)
_cell_angle_alpha                94.34(2)
_cell_angle_beta                 96.56(2)
_cell_angle_gamma                105.53(3)
_cell_volume                     2186(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.174
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46414
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.640
_diffrn_reflns_theta_max         27.628
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10045
_reflns_number_gt                8013
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1351P)²+3.9104P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10045
_refine_ls_number_parameters     552
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2416
_refine_ls_wR_factor_gt          0.2197
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.044
_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 0.28334(11) 0.31737(6) -0.03246(4) 0.0214(2) Uani 1 1 d . . . . .
S2 S 0.52019(11) 0.81910(6) 0.46381(4) 0.0224(2) Uani 1 1 d . . . . .
O1 O 0.3743(4) 0.41488(17) -0.03774(13) 0.0278(6) Uani 1 1 d . . . . .
O2 O 0.1416(4) 0.27390(19) -0.08683(13) 0.0301(6) Uani 1 1 d . . . . .
O3 O 0.5879(3) 0.77701(19) 0.40818(14) 0.0299(6) Uani 1 1 d . . . . .
O4 O 0.5225(4) 0.91702(18) 0.46079(14) 0.0289(6) Uani 1 1 d . . . . .
N1 N 0.2156(4) 0.3004(2) 0.04163(15) 0.0234(6) Uani 1 1 d . . . . .
N2 N 0.3543(4) 0.4531(2) 0.10129(15) 0.0235(6) Uani 1 1 d . . . . .
H2 H 0.420015 0.466956 0.069189 0.028 Uiso 1 1 calc R U . . .
N3 N 0.1844(4) 0.33622(19) 0.15527(15) 0.0211(6) Uani 1 1 d . . . . .
H3 H 0.204046 0.376900 0.191834 0.025 Uiso 1 1 calc R U . . .
N4 N 0.6143(4) 0.7995(2) 0.53632(16) 0.0265(7) Uani 1 1 d . . . . .
N5 N 0.7468(4) 0.8308(2) 0.65013(15) 0.0232(6) Uani 1 1 d . . . . .
H5 H 0.789522 0.870612 0.687005 0.028 Uiso 1 1 calc R U . . .
N6 N 0.6735(4) 0.9525(2) 0.59850(15) 0.0242(6) Uani 1 1 d . . . . .
H6 H 0.615094 0.971335 0.565105 0.029 Uiso 1 1 calc R U . . .
C1 C 0.2532(4) 0.3637(2) 0.09702(17) 0.0183(6) Uani 1 1 d . . . . .
C2 C 0.3603(5) 0.5264(2) 0.15512(18) 0.0239(7) Uani 1 1 d . . . . .
C3 C 0.5098(6) 0.5618(3) 0.2047(2) 0.0314(8) Uani 1 1 d . . . . .
C4 C 0.5122(7) 0.6367(3) 0.2536(2) 0.0464(12) Uani 1 1 d . . . . .
H4 H 0.609822 0.662244 0.286983 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3739(9) 0.6737(3) 0.2535(3) 0.0541(15) Uani 1 1 d . . . . .
H5A H 0.378771 0.723604 0.286927 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2304(8) 0.6385(3) 0.2053(3) 0.0477(12) Uani 1 1 d . . . . .
H6A H 0.136553 0.663359 0.206673 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2217(6) 0.5654(3) 0.1539(2) 0.0311(8) Uani 1 1 d . . . . .
C8 C 0.0672(6) 0.5322(3) 0.0970(3) 0.0419(10) Uani 1 1 d . . . . .
H8A H 0.106014 0.525560 0.051964 0.063 Uiso 1 1 calc R U . . .
H8B H 0.001552 0.577492 0.096762 0.063 Uiso 1 1 calc R U . . .
H8C H -0.004486 0.472518 0.106194 0.063 Uiso 1 1 calc R U . . .
C9 C 0.6599(6) 0.5208(4) 0.2034(3) 0.0482(12) Uani 1 1 d . . . . .
H9A H 0.740989 0.544834 0.245595 0.072 Uiso 1 1 calc R U . . .
H9B H 0.715846 0.537885 0.162898 0.072 Uiso 1 1 calc R U . . .
H9C H 0.618991 0.453385 0.200969 0.072 Uiso 1 1 calc R U . . .
C10 C 0.0799(4) 0.2423(2) 0.15915(17) 0.0202(7) Uani 1 1 d . . . . .
C11 C -0.0969(5) 0.2268(3) 0.1612(2) 0.0274(8) Uani 1 1 d . . . . .
C12 C -0.1968(5) 0.1354(3) 0.1649(2) 0.0366(9) Uani 1 1 d . . . . .
H12 H -0.315782 0.123576 0.164572 0.044 Uiso 1 1 calc R U . . .
C13 C -0.1226(6) 0.0621(3) 0.1690(2) 0.0360(9) Uani 1 1 d . . . . .
H13 H -0.191130 0.001503 0.171951 0.043 Uiso 1 1 calc R U . . .
C14 C 0.0531(5) 0.0786(3) 0.1686(2) 0.0294(8) Uani 1 1 d . . . . .
H14 H 0.102812 0.028995 0.171818 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1573(5) 0.1688(2) 0.16357(18) 0.0231(7) Uani 1 1 d . . . . .
C16 C -0.1791(6) 0.3066(3) 0.1606(3) 0.0430(11) Uani 1 1 d . . . . .
H16A H -0.175363 0.330890 0.115637 0.065 Uiso 1 1 calc R U . . .
H16B H -0.117006 0.355710 0.197225 0.065 Uiso 1 1 calc R U . . .
H16C H -0.297507 0.284100 0.168613 0.065 Uiso 1 1 calc R U . . .
C17 C 0.3470(5) 0.1851(3) 0.1625(2) 0.0357(9) Uani 1 1 d . . . . .
H17A H 0.369969 0.182036 0.114518 0.054 Uiso 1 1 calc R U . . .
H17B H 0.385245 0.137646 0.185805 0.054 Uiso 1 1 calc R U . . .
H17C H 0.408083 0.246208 0.186616 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4342(5) 0.2518(2) -0.03500(18) 0.0232(7) Uani 1 1 d . . . . .
C19 C 0.3778(6) 0.1545(3) -0.0494(3) 0.0393(10) Uani 1 1 d . . . . .
H19 H 0.259895 0.123807 -0.058496 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4979(6) 0.1034(3) -0.0502(3) 0.0436(11) Uani 1 1 d . . . . .
H20 H 0.459574 0.038165 -0.059838 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6743(6) 0.1476(3) -0.0369(2) 0.0343(9) Uani 1 1 d . . . . .
C22 C 0.7288(6) 0.2445(3) -0.0232(3) 0.0406(10) Uani 1 1 d . . . . .
H22 H 0.846749 0.275166 -0.014276 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6097(5) 0.2969(3) -0.0225(2) 0.0354(9) Uani 1 1 d . . . . .
H23 H 0.648158 0.362235 -0.013604 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8044(7) 0.0917(4) -0.0367(3) 0.0468(11) Uani 1 1 d . . . . .
H24A H 0.856285 0.091932 0.010917 0.070 Uiso 1 1 calc R U . . .
H24B H 0.892605 0.119357 -0.064370 0.070 Uiso 1 1 calc R U . . .
H24C H 0.747239 0.027928 -0.056561 0.070 Uiso 1 1 calc R U . . .
C25 C 0.6744(4) 0.8615(2) 0.59250(18) 0.0204(6) Uani 1 1 d . . . . .
C26 C 0.7561(5) 0.7360(2) 0.65314(17) 0.0220(7) Uani 1 1 d . . . . .
C27 C 0.6059(5) 0.6641(3) 0.65646(18) 0.0240(7) Uani 1 1 d . . . . .
C28 C 0.6220(5) 0.5734(3) 0.6632(2) 0.0300(8) Uani 1 1 d . . . . .
H28 H 0.523475 0.524290 0.664980 0.036 Uiso 1 1 calc R U . . .
C29 C 0.7812(6) 0.5555(3) 0.6672(2) 0.0346(9) Uani 1 1 d . . . . .
H29 H 0.790036 0.494914 0.671906 0.042 Uiso 1 1 calc R U . . .
C30 C 0.9267(6) 0.6278(3) 0.6641(2) 0.0361(9) Uani 1 1 d . . . . .
H30 H 1.034024 0.615492 0.666921 0.043 Uiso 1 1 calc R U . . .
C31 C 0.9167(5) 0.7190(3) 0.6568(2) 0.0276(8) Uani 1 1 d . . . . .
C32 C 0.4320(5) 0.6818(3) 0.6533(2) 0.0362(9) Uani 1 1 d . . . . .
H32A H 0.442038 0.740058 0.681230 0.054 Uiso 1 1 calc R U . . .
H32B H 0.353577 0.631108 0.671482 0.054 Uiso 1 1 calc R U . . .
H32C H 0.388436 0.685437 0.605210 0.054 Uiso 1 1 calc R U . . .
C33 C 1.0771(6) 0.7972(3) 0.6538(3) 0.0478(12) Uani 1 1 d . . . . .
H33A H 1.065748 0.824228 0.610184 0.072 Uiso 1 1 calc R U . . .
H33B H 1.175773 0.772604 0.656663 0.072 Uiso 1 1 calc R U . . .
H33C H 1.092451 0.844839 0.692700 0.072 Uiso 1 1 calc R U . . .
C34 C 0.7634(5) 1.0193(2) 0.6567(2) 0.0282(8) Uani 1 1 d . . . . .
C35 C 0.9415(7) 1.0590(3) 0.6583(3) 0.0574(16) Uani 1 1 d . . . . .
C36 C 1.0300(14) 1.1246(4) 0.7135(4) 0.101(2) Uani 1 1 d . U . . .
H36 H 1.148623 1.151817 0.715935 0.121 Uiso 1 1 calc R U . . .
C37 C 0.9430(13) 1.1490(4) 0.7639(4) 0.100(2) Uani 1 1 d . U . . .
H37 H 1.005331 1.192786 0.801415 0.120 Uiso 1 1 calc R U . . .
C38 C 0.7666(14) 1.1133(4) 0.7635(4) 0.099(2) Uani 1 1 d . U . . .
H38 H 0.711791 1.134126 0.798971 0.118 Uiso 1 1 calc R U . . .
C39 C 0.6704(8) 1.0437(3) 0.7075(2) 0.0490(14) Uani 1 1 d . . . . .
C40 C 1.0344(8) 1.0323(5) 0.6001(5) 0.098(3) Uani 1 1 d . . . . .
H40A H 0.974239 1.038370 0.555395 0.147 Uiso 1 1 calc R U . . .
H40B H 1.037948 0.968176 0.601702 0.147 Uiso 1 1 calc R U . . .
H40C H 1.150486 1.073118 0.606108 0.147 Uiso 1 1 calc R U . . .
C41 C 0.4815(10) 1.0010(5) 0.7026(4) 0.081(2) Uani 1 1 d . . . . .
H41A H 0.424368 1.014839 0.659701 0.121 Uiso 1 1 calc R U . . .
H41B H 0.439583 1.026475 0.742312 0.121 Uiso 1 1 calc R U . . .
H41C H 0.457870 0.933953 0.702582 0.121 Uiso 1 1 calc R U . . .
C42 C 0.3033(5) 0.7537(3) 0.46138(18) 0.0233(7) Uani 1 1 d . . . . .
C43 C 0.1778(6) 0.7994(3) 0.4699(3) 0.0381(10) Uani 1 1 d . . . . .
H43 H 0.207892 0.864909 0.476488 0.046 Uiso 1 1 calc R U . . .
C44 C 0.0075(6) 0.7478(3) 0.4685(3) 0.0430(11) Uani 1 1 d . . . . .
H44 H -0.076308 0.779117 0.474437 0.052 Uiso 1 1 calc R U . . .
C45 C -0.0402(5) 0.6506(3) 0.4586(2) 0.0344(9) Uani 1 1 d . . . . .
C46 C 0.0875(6) 0.6059(3) 0.4497(3) 0.0409(10) Uani 1 1 d . . . . .
H46 H 0.057377 0.540409 0.442837 0.049 Uiso 1 1 calc R U . . .
C47 C 0.2572(6) 0.6562(3) 0.4509(3) 0.0387(10) Uani 1 1 d . . . . .
H47 H 0.340951 0.624916 0.444770 0.046 Uiso 1 1 calc R U . . .
C48 C -0.2258(6) 0.5953(3) 0.4586(3) 0.0468(11) Uani 1 1 d . . . . .
H48A H -0.249531 0.591739 0.506366 0.070 Uiso 1 1 calc R U . . .
H48B H -0.244856 0.532783 0.435573 0.070 Uiso 1 1 calc R U . . .
H48C H -0.301368 0.625974 0.433789 0.070 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 O2 1.430(3) . ?
S1 O1 1.452(3) . ?
S1 N1 1.594(3) . ?
S1 C18 1.753(4) . ?
S2 O3 1.429(3) . ?
S2 O4 1.451(3) . ?
S2 N4 1.592(3) . ?
S2 C42 1.756(4) . ?
N1 C1 1.312(4) . ?
N2 C1 1.348(4) . ?
N2 C2 1.428(4) . ?
N2 H2 0.8600 . ?
N3 C1 1.346(4) . ?
N3 C10 1.434(4) . ?
N3 H3 0.8600 . ?
N4 C25 1.317(5) . ?
N5 C25 1.357(4) . ?
N5 C26 1.432(4) . ?
N5 H5 0.8600 . ?
N6 C25 1.347(4) . ?
N6 C34 1.419(5) . ?
N6 H6 0.8600 . ?
C2 C7 1.391(6) . ?
C2 C3 1.401(5) . ?
C3 C4 1.392(6) . ?
C3 C9 1.497(7) . ?
C4 C5 1.372(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.353(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.390(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.507(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.392(5) . ?
C10 C15 1.397(5) . ?
C11 C12 1.390(5) . ?
C11 C16 1.504(6) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9300 . ?
C15 C17 1.491(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.382(6) . ?
C18 C19 1.386(5) . ?
C19 C20 1.383(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(6) . ?
C21 C24 1.503(6) . ?
C22 C23 1.390(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 C31 1.383(5) . ?
C26 C27 1.396(5) . ?
C27 C28 1.399(5) . ?
C27 C32 1.493(6) . ?
C28 C29 1.377(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(5) . ?
C30 H30 0.9300 . ?
C31 C33 1.500(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C39 1.381(7) . ?
C34 C35 1.399(7) . ?
C35 C36 1.369(8) . ?
C35 C40 1.500(11) . ?
C36 C37 1.341(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.426(8) . ?
C38 H38 0.9300 . ?
C39 C41 1.478(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.380(5) . ?
C42 C47 1.384(5) . ?
C43 C44 1.381(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.387(6) . ?
C45 C48 1.506(6) . ?
C46 C47 1.372(6) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 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
O2 S1 O1 116.13(17) . . ?
O2 S1 N1 107.70(17) . . ?
O1 S1 N1 113.74(15) . . ?
O2 S1 C18 107.40(17) . . ?
O1 S1 C18 107.47(18) . . ?
N1 S1 C18 103.47(17) . . ?
O3 S2 O4 116.38(17) . . ?
O3 S2 N4 107.08(18) . . ?
O4 S2 N4 113.83(15) . . ?
O3 S2 C42 107.35(17) . . ?
O4 S2 C42 107.37(18) . . ?
N4 S2 C42 103.94(18) . . ?
C1 N1 S1 125.0(2) . . ?
C1 N2 C2 124.9(3) . . ?
C1 N2 H2 117.5 . . ?
C2 N2 H2 117.5 . . ?
C1 N3 C10 123.0(3) . . ?
C1 N3 H3 118.5 . . ?
C10 N3 H3 118.5 . . ?
C25 N4 S2 125.2(3) . . ?
C25 N5 C26 123.8(3) . . ?
C25 N5 H5 118.1 . . ?
C26 N5 H5 118.1 . . ?
C25 N6 C34 123.9(3) . . ?
C25 N6 H6 118.1 . . ?
C34 N6 H6 118.1 . . ?
N1 C1 N3 116.6(3) . . ?
N1 C1 N2 126.4(3) . . ?
N3 C1 N2 117.0(3) . . ?
C7 C2 C3 121.6(4) . . ?
C7 C2 N2 118.8(3) . . ?
C3 C2 N2 119.5(4) . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 C9 122.4(4) . . ?
C2 C3 C9 120.6(4) . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 120.7(5) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C6 C7 C2 118.5(4) . . ?
C6 C7 C8 120.0(4) . . ?
C2 C7 C8 121.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 121.1(3) . . ?
C11 C10 N3 119.0(3) . . ?
C15 C10 N3 119.9(3) . . ?
C12 C11 C10 118.5(4) . . ?
C12 C11 C16 120.2(4) . . ?
C10 C11 C16 121.3(3) . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 118.6(3) . . ?
C14 C15 C17 120.0(4) . . ?
C10 C15 C17 121.4(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 119.7(4) . . ?
C23 C18 S1 120.2(3) . . ?
C19 C18 S1 120.1(3) . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.3(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 118.5(4) . . ?
C22 C21 C24 120.4(4) . . ?
C20 C21 C24 121.1(4) . . ?
C21 C22 C23 120.9(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 120.0(4) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 N6 126.8(3) . . ?
N4 C25 N5 116.6(3) . . ?
N6 C25 N5 116.6(3) . . ?
C31 C26 C27 121.6(3) . . ?
C31 C26 N5 118.6(3) . . ?
C27 C26 N5 119.7(3) . . ?
C26 C27 C28 117.9(3) . . ?
C26 C27 C32 122.1(3) . . ?
C28 C27 C32 120.0(4) . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 121.3(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 118.5(4) . . ?
C26 C31 C33 120.9(4) . . ?
C30 C31 C33 120.6(4) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 123.4(5) . . ?
C39 C34 N6 118.6(4) . . ?
C35 C34 N6 118.0(4) . . ?
C36 C35 C34 118.8(7) . . ?
C36 C35 C40 120.2(7) . . ?
C34 C35 C40 121.0(5) . . ?
C37 C36 C35 119.0(9) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C36 C37 C38 124.1(7) . . ?
C36 C37 H37 117.9 . . ?
C38 C37 H37 117.9 . . ?
C37 C38 C39 118.5(8) . . ?
C37 C38 H38 120.8 . . ?
C39 C38 H38 120.8 . . ?
C34 C39 C38 116.2(7) . . ?
C34 C39 C41 121.3(5) . . ?
C38 C39 C41 122.5(7) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 119.7(4) . . ?
C43 C42 S2 120.0(3) . . ?
C47 C42 S2 120.3(3) . . ?
C42 C43 C44 120.0(4) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 121.0(4) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 118.2(4) . . ?
C44 C45 C48 120.4(4) . . ?
C46 C45 C48 121.3(4) . . ?
C47 C46 C45 121.4(4) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C42 119.7(4) . . ?
C46 C47 H47 120.2 . . ?
C42 C47 H47 120.2 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_refine_diff_density_max         1.141
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.123

