# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_T90-comp1
_database_code_depnum_ccdc_archive 'CCDC 1434795'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '02 November 2015'

# ========================================================================= #


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H46 N4 O8 S2'
_chemical_formula_sum            'C42 H46 N4 O8 S2'
_chemical_formula_weight         798.95

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'

_symmetry_cell_setting           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                   12.0266(19)
_cell_length_b                   13.158(2)
_cell_length_c                   16.691(3)
_cell_angle_alpha                111.715(8)
_cell_angle_beta                 95.652(8)
_cell_angle_gamma                94.106(8)
_cell_volume                     2425.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9759
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      29.01


_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
;
(SADABS; Bruker, 2012)
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73045
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.649
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996


_reflns_number_total             9863
_reflns_number_gt                7792
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0734P)²+1.2890P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9863
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.18477(4) 0.60476(4) 0.26812(3) 0.03082(14) Uani 1 1 d . . . . .
S2 S 0.31049(4) 0.30436(4) -0.02098(4) 0.03146(14) Uani 1 1 d . . . . .
O1 O -0.11124(12) 0.40086(12) 0.40076(9) 0.0312(3) Uani 1 1 d . . . . .
N3 N 0.40201(15) 0.22264(14) -0.01543(12) 0.0317(4) Uani 1 1 d . . . . .
O7 O 0.52952(13) 0.07441(12) 0.09336(10) 0.0348(3) Uani 1 1 d . . . . .
O6 O 0.37100(14) 0.40745(12) -0.01131(11) 0.0388(4) Uani 1 1 d . . . . .
N4 N 0.67280(15) 0.24723(14) -0.00004(12) 0.0321(4) Uani 1 1 d . . . . .
C12 C -0.07311(17) 0.42807(16) 0.26968(13) 0.0285(4) Uani 1 1 d . . . . .
C11 C 0.03371(17) 0.39377(16) 0.27743(14) 0.0293(4) Uani 1 1 d . . . . .
C14 C -0.25116(17) 0.46185(17) 0.33056(14) 0.0311(4) Uani 1 1 d . . . . .
H14 H -0.2967 0.4596 0.3734 0.037 Uiso 1 1 calc R U . . .
C23 C 0.17324(16) 0.46288(16) 0.19605(14) 0.0282(4) Uani 1 1 d . . . . .
O5 O 0.23515(14) 0.24470(14) -0.09782(11) 0.0440(4) Uani 1 1 d . . . . .
O8 O 0.72822(14) -0.02337(13) 0.05561(12) 0.0431(4) Uani 1 1 d . . . . .
C16 C -0.22113(18) 0.49641(18) 0.20015(14) 0.0337(5) Uani 1 1 d . . . . .
H16 H -0.2464 0.5209 0.1554 0.040 Uiso 1 1 calc R U . . .
C13 C -0.14494(17) 0.43109(16) 0.33330(13) 0.0284(4) Uani 1 1 d . . . . .
O2 O 0.16226(15) 0.60345(14) 0.35138(11) 0.0451(4) Uani 1 1 d . . . . .
N2 N -0.39684(15) 0.53014(16) 0.26167(13) 0.0362(4) Uani 1 1 d . . . . .
N1 N 0.14559(16) 0.25814(15) 0.55291(12) 0.0366(4) Uani 1 1 d . . . . .
C24 C 0.23414(17) 0.43906(16) 0.12643(14) 0.0286(4) Uani 1 1 d . . . . .
H24 H 0.2770 0.4971 0.1182 0.034 Uiso 1 1 calc R U . . .
C6 C 0.01667(18) 0.33570(17) 0.47738(14) 0.0317(4) Uani 1 1 d . . . . .
H6 H -0.0361 0.3409 0.5171 0.038 Uiso 1 1 calc R U . . .
C15 C -0.29308(17) 0.49673(17) 0.26450(14) 0.0302(4) Uani 1 1 d . . . . .
C25 C 0.23319(17) 0.33143(17) 0.06865(14) 0.0298(4) Uani 1 1 d . . . . .
C17 C -0.11811(18) 0.46160(18) 0.20273(14) 0.0326(4) Uani 1 1 d . . . . .
H17 H -0.0742 0.4595 0.1580 0.039 Uiso 1 1 calc R U . . .
C28 C 0.48971(19) 0.26043(18) 0.06043(14) 0.0348(5) Uani 1 1 d . . . . .
H28A H 0.4611 0.2434 0.1082 0.042 Uiso 1 1 calc R U . . .
H28B H 0.5080 0.3413 0.0810 0.042 Uiso 1 1 calc R U . . .
C8 C 0.06730(17) 0.36281(17) 0.34662(14) 0.0296(4) Uani 1 1 d . . . . .
C29 C 0.59442(18) 0.20602(16) 0.03841(14) 0.0306(4) Uani 1 1 d . . . . .
C5 C 0.12037(19) 0.29529(17) 0.48856(15) 0.0346(5) Uani 1 1 d . . . . .
O3 O 0.10057(16) 0.65186(14) 0.22959(12) 0.0493(4) Uani 1 1 d . . . . .
C7 C -0.00709(16) 0.36733(16) 0.40878(14) 0.0296(4) Uani 1 1 d . . . . .
C10 C 0.19770(19) 0.2912(2) 0.42796(17) 0.0405(5) Uani 1 1 d . . . . .
H10 H 0.2678 0.2640 0.4344 0.049 Uiso 1 1 calc R U . . .
O4 O 0.29842(15) 0.64792(14) 0.26807(13) 0.0528(5) Uani 1 1 d . . . . .
C30 C 0.61269(18) 0.11654(16) 0.05931(14) 0.0309(4) Uani 1 1 d . . . . .
C22 C 0.10644(16) 0.37798(17) 0.20592(14) 0.0287(4) Uani 1 1 d . . . . .
C20 C -0.44281(19) 0.57042(19) 0.19583(15) 0.0365(5) Uani 1 1 d . . . . .
H20A H -0.5256 0.5525 0.1850 0.044 Uiso 1 1 calc R U . . .
H20B H -0.4129 0.5320 0.1406 0.044 Uiso 1 1 calc R U . . .
C26 C 0.17040(19) 0.24521(18) 0.07890(16) 0.0375(5) Uani 1 1 d . . . . .
H26 H 0.1710 0.1714 0.0398 0.045 Uiso 1 1 calc R U . . .
C37 C 0.4620(2) 0.04181(19) 0.21203(15) 0.0368(5) Uani 1 1 d . . . . .
C18 C -0.46852(19) 0.5359(2) 0.32880(16) 0.0398(5) Uani 1 1 d . . . . .
H18A H -0.5168 0.5956 0.3351 0.048 Uiso 1 1 calc R U . . .
H18B H -0.4205 0.5545 0.3852 0.048 Uiso 1 1 calc R U . . .
C9 C 0.17296(19) 0.32541(19) 0.36111(16) 0.0389(5) Uani 1 1 d . . . . .
H9 H 0.2274 0.3243 0.3233 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1065(2) 0.26912(18) 0.14761(17) 0.0401(5) Uani 1 1 d . . . . .
H27 H 0.0625 0.2111 0.1550 0.048 Uiso 1 1 calc R U . . .
C31 C 0.71279(19) 0.06279(16) 0.04249(15) 0.0344(5) Uani 1 1 d . . . . .
C33 C 0.7733(2) 0.20416(19) -0.01247(16) 0.0389(5) Uani 1 1 d . . . . .
C35 C 0.6491(2) 0.33598(19) -0.03114(17) 0.0425(5) Uani 1 1 d . . . . .
H35A H 0.6957 0.4044 0.0067 0.064 Uiso 1 1 calc R U . . .
H35B H 0.5695 0.3469 -0.0298 0.064 Uiso 1 1 calc R U . . .
H35C H 0.6665 0.3155 -0.0909 0.064 Uiso 1 1 calc R U . . .
C1 C 0.0643(2) 0.25887(19) 0.61352(15) 0.0393(5) Uani 1 1 d . . . . .
H1A H 0.0280 0.3275 0.6280 0.047 Uiso 1 1 calc R U . . .
H1B H 0.1053 0.2593 0.6681 0.047 Uiso 1 1 calc R U . . .
C36 C 0.5587(2) 0.0915(2) 0.18353(16) 0.0401(5) Uani 1 1 d . . . . .
H36A H 0.5744 0.1713 0.2193 0.048 Uiso 1 1 calc R U . . .
H36B H 0.6270 0.0563 0.1909 0.048 Uiso 1 1 calc R U . . .
C32 C 0.7931(2) 0.11583(19) 0.00860(16) 0.0403(5) Uani 1 1 d . . . . .
H32 H 0.8637 0.0881 0.0004 0.048 Uiso 1 1 calc R U . . .
C2 C -0.0262(2) 0.1609(2) 0.57727(18) 0.0484(6) Uani 1 1 d . . . . .
H2A H -0.0618 0.1552 0.5201 0.073 Uiso 1 1 calc R U . . .
H2B H -0.0830 0.1709 0.6169 0.073 Uiso 1 1 calc R U . . .
H2C H 0.0078 0.0934 0.5713 0.073 Uiso 1 1 calc R U . . .
C21 C -0.4141(2) 0.6926(2) 0.22297(17) 0.0456(6) Uani 1 1 d . . . . .
H21A H -0.4413 0.7310 0.2786 0.068 Uiso 1 1 calc R U . . .
H21B H -0.4499 0.7163 0.1785 0.068 Uiso 1 1 calc R U . . .
H21C H -0.3323 0.7102 0.2295 0.068 Uiso 1 1 calc R U . . .
C3 C 0.2466(2) 0.2054(2) 0.55886(18) 0.0468(6) Uani 1 1 d . . . . .
H3A H 0.2631 0.2074 0.6187 0.056 Uiso 1 1 calc R U . . .
H3B H 0.3106 0.2480 0.5481 0.056 Uiso 1 1 calc R U . . .
C40 C 0.2802(2) -0.0527(2) 0.26217(18) 0.0558(7) Uani 1 1 d . . . . .
H40 H 0.2183 -0.0847 0.2795 0.067 Uiso 1 1 calc R U . . .
C38 C 0.4698(2) -0.0518(2) 0.22885(19) 0.0496(6) Uani 1 1 d . . . . .
H38 H 0.5381 -0.0842 0.2237 0.059 Uiso 1 1 calc R U . . .
C34 C 0.8587(2) 0.2587(2) -0.04746(19) 0.0489(6) Uani 1 1 d . . . . .
H34A H 0.8310 0.2478 -0.1076 0.073 Uiso 1 1 calc R U . . .
H34B H 0.9294 0.2263 -0.0460 0.073 Uiso 1 1 calc R U . . .
H34C H 0.8716 0.3377 -0.0118 0.073 Uiso 1 1 calc R U . . .
C39 C 0.3795(3) -0.1004(2) 0.2534(2) 0.0596(8) Uani 1 1 d . . . . .
H39 H 0.3860 -0.1660 0.2642 0.072 Uiso 1 1 calc R U . . .
C42 C 0.3633(2) 0.0879(2) 0.2203(2) 0.0589(8) Uani 1 1 d . . . . .
H42 H 0.3564 0.1527 0.2086 0.071 Uiso 1 1 calc R U . . .
C19 C -0.5427(2) 0.4279(3) 0.3074(2) 0.0548(7) Uani 1 1 d . . . . .
H19A H -0.5901 0.4089 0.2514 0.082 Uiso 1 1 calc R U . . .
H19B H -0.5906 0.4362 0.3531 0.082 Uiso 1 1 calc R U . . .
H19C H -0.4953 0.3693 0.3038 0.082 Uiso 1 1 calc R U . . .
C41 C 0.2723(3) 0.0403(3) 0.2457(2) 0.0675(9) Uani 1 1 d . . . . .
H41 H 0.2044 0.0734 0.2516 0.081 Uiso 1 1 calc R U . . .
C4 C 0.2372(3) 0.0876(3) 0.4955(2) 0.0663(8) Uani 1 1 d . . . . .
H4A H 0.1820 0.0423 0.5114 0.099 Uiso 1 1 calc R U . . .
H4B H 0.3106 0.0601 0.4973 0.099 Uiso 1 1 calc R U . . .
H4C H 0.2127 0.0838 0.4366 0.099 Uiso 1 1 calc R U . . .
H1 H 0.366(3) 0.146(3) -0.036(2) 0.073(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4422(18) . ?
S1 O4 1.4423(18) . ?
S1 O2 1.4477(18) . ?
S1 C23 1.794(2) . ?
S2 O5 1.4164(19) . ?
S2 O6 1.4384(16) . ?
S2 N3 1.6123(18) . ?
S2 C25 1.777(2) . ?
O1 C13 1.362(2) . ?
O1 C7 1.368(2) . ?
N3 C28 1.469(3) . ?
N3 H1 0.98(4) . ?
O7 C30 1.377(2) . ?
O7 C36 1.440(3) . ?
N4 C33 1.374(3) . ?
N4 C29 1.378(3) . ?
N4 C35 1.477(3) . ?
C12 C11 1.401(3) . ?
C12 C17 1.420(3) . ?
C12 C13 1.425(3) . ?
C11 C8 1.394(3) . ?
C11 C22 1.510(3) . ?
C14 C13 1.369(3) . ?
C14 C15 1.407(3) . ?
C14 H14 0.9500 . ?
C23 C24 1.384(3) . ?
C23 C22 1.398(3) . ?
O8 C31 1.254(3) . ?
C16 C17 1.354(3) . ?
C16 C15 1.443(3) . ?
C16 H16 0.9500 . ?
N2 C15 1.355(3) . ?
N2 C18 1.463(3) . ?
N2 C20 1.465(3) . ?
N1 C5 1.353(3) . ?
N1 C3 1.454(3) . ?
N1 C1 1.473(3) . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C6 C7 1.368(3) . ?
C6 C5 1.413(3) . ?
C6 H6 0.9500 . ?
C25 C26 1.390(3) . ?
C17 H17 0.9500 . ?
C28 C29 1.503(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C8 C7 1.423(3) . ?
C8 C9 1.426(3) . ?
C29 C30 1.372(3) . ?
C5 C10 1.429(3) . ?
C10 C9 1.365(3) . ?
C10 H10 0.9500 . ?
C30 C31 1.439(3) . ?
C22 C27 1.403(3) . ?
C20 C21 1.503(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C26 C27 1.395(3) . ?
C26 H26 0.9500 . ?
C37 C42 1.367(4) . ?
C37 C38 1.368(3) . ?
C37 C36 1.495(3) . ?
C18 C19 1.524(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C9 H9 0.9500 . ?
C27 H27 0.9500 . ?
C31 C32 1.429(3) . ?
C33 C32 1.363(3) . ?
C33 C34 1.494(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C1 C2 1.517(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C32 H32 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 C4 1.507(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C40 C41 1.357(4) . ?
C40 C39 1.384(4) . ?
C40 H40 0.9500 . ?
C38 C39 1.393(4) . ?
C38 H38 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C39 H39 0.9500 . ?
C42 C41 1.401(4) . ?
C42 H42 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C41 H41 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 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
O3 S1 O4 113.49(12) . . ?
O3 S1 O2 113.15(11) . . ?
O4 S1 O2 113.95(11) . . ?
O3 S1 C23 104.99(10) . . ?
O4 S1 C23 104.46(10) . . ?
O2 S1 C23 105.61(10) . . ?
O5 S2 O6 119.57(10) . . ?
O5 S2 N3 105.65(10) . . ?
O6 S2 N3 107.57(10) . . ?
O5 S2 C25 107.70(10) . . ?
O6 S2 C25 106.94(9) . . ?
N3 S2 C25 109.12(9) . . ?
C13 O1 C7 120.36(16) . . ?
C28 N3 S2 118.36(14) . . ?
C28 N3 H1 118.1(19) . . ?
S2 N3 H1 111(2) . . ?
C30 O7 C36 113.79(16) . . ?
C33 N4 C29 120.47(18) . . ?
C33 N4 C35 118.70(18) . . ?
C29 N4 C35 120.81(18) . . ?
C11 C12 C17 125.52(19) . . ?
C11 C12 C13 119.07(18) . . ?
C17 C12 C13 115.41(18) . . ?
C8 C11 C12 119.56(18) . . ?
C8 C11 C22 119.98(18) . . ?
C12 C11 C22 120.09(18) . . ?
C13 C14 C15 120.21(19) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C24 C23 C22 119.55(19) . . ?
C24 C23 S1 116.41(15) . . ?
C22 C23 S1 124.04(16) . . ?
C17 C16 C15 120.86(19) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
O1 C13 C14 115.76(18) . . ?
O1 C13 C12 120.92(18) . . ?
C14 C13 C12 123.31(19) . . ?
C15 N2 C18 121.75(18) . . ?
C15 N2 C20 123.30(18) . . ?
C18 N2 C20 114.81(17) . . ?
C5 N1 C3 121.7(2) . . ?
C5 N1 C1 120.24(19) . . ?
C3 N1 C1 117.69(19) . . ?
C23 C24 C25 120.64(18) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C7 C6 C5 119.4(2) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N2 C15 C14 121.28(19) . . ?
N2 C15 C16 121.17(19) . . ?
C14 C15 C16 117.55(19) . . ?
C24 C25 C26 120.78(19) . . ?
C24 C25 S2 119.33(15) . . ?
C26 C25 S2 119.87(16) . . ?
C16 C17 C12 122.60(19) . . ?
C16 C17 H17 118.7 . . ?
C12 C17 H17 118.7 . . ?
N3 C28 C29 111.25(18) . . ?
N3 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
N3 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C11 C8 C7 119.48(18) . . ?
C11 C8 C9 124.90(19) . . ?
C7 C8 C9 115.62(19) . . ?
C30 C29 N4 120.25(19) . . ?
C30 C29 C28 119.20(19) . . ?
N4 C29 C28 120.52(18) . . ?
N1 C5 C6 121.6(2) . . ?
N1 C5 C10 120.2(2) . . ?
C6 C5 C10 118.1(2) . . ?
C6 C7 O1 115.44(18) . . ?
C6 C7 C8 123.90(19) . . ?
O1 C7 C8 120.62(18) . . ?
C9 C10 C5 121.4(2) . . ?
C9 C10 H10 119.3 . . ?
C5 C10 H10 119.3 . . ?
C29 C30 O7 118.34(19) . . ?
C29 C30 C31 121.99(19) . . ?
O7 C30 C31 119.59(17) . . ?
C23 C22 C27 119.48(19) . . ?
C23 C22 C11 124.58(18) . . ?
C27 C22 C11 115.92(17) . . ?
N2 C20 C21 112.43(19) . . ?
N2 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
N2 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C25 C26 C27 118.8(2) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C42 C37 C38 118.6(2) . . ?
C42 C37 C36 120.7(2) . . ?
C38 C37 C36 120.7(2) . . ?
N2 C18 C19 112.3(2) . . ?
N2 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N2 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C26 C27 C22 120.69(19) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
O8 C31 C32 122.8(2) . . ?
O8 C31 C30 123.3(2) . . ?
C32 C31 C30 113.96(18) . . ?
C32 C33 N4 119.8(2) . . ?
C32 C33 C34 122.3(2) . . ?
N4 C33 C34 117.8(2) . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C1 C2 113.3(2) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O7 C36 C37 108.32(18) . . ?
O7 C36 H36A 110.0 . . ?
C37 C36 H36A 110.0 . . ?
O7 C36 H36B 110.0 . . ?
C37 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C33 C32 C31 123.2(2) . . ?
C33 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C3 C4 113.5(2) . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C41 C40 C39 119.2(2) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C37 C38 C39 121.3(2) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C37 C42 C41 120.6(3) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C40 C41 C42 120.6(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
O5 S2 N3 C28 -177.47(15) . . . . ?
O6 S2 N3 C28 53.75(17) . . . . ?
C25 S2 N3 C28 -61.92(18) . . . . ?
C17 C12 C11 C8 -179.9(2) . . . . ?
C13 C12 C11 C8 0.4(3) . . . . ?
C17 C12 C11 C22 -6.9(3) . . . . ?
C13 C12 C11 C22 173.35(18) . . . . ?
O3 S1 C23 C24 86.41(18) . . . . ?
O4 S1 C23 C24 -33.28(19) . . . . ?
O2 S1 C23 C24 -153.76(16) . . . . ?
O3 S1 C23 C22 -92.71(19) . . . . ?
O4 S1 C23 C22 147.61(18) . . . . ?
O2 S1 C23 C22 27.1(2) . . . . ?
C7 O1 C13 C14 179.15(18) . . . . ?
C7 O1 C13 C12 0.3(3) . . . . ?
C15 C14 C13 O1 178.67(18) . . . . ?
C15 C14 C13 C12 -2.5(3) . . . . ?
C11 C12 C13 O1 -0.2(3) . . . . ?
C17 C12 C13 O1 180.00(18) . . . . ?
C11 C12 C13 C14 -179.03(19) . . . . ?
C17 C12 C13 C14 1.2(3) . . . . ?
C22 C23 C24 C25 -2.7(3) . . . . ?
S1 C23 C24 C25 178.12(16) . . . . ?
C18 N2 C15 C14 2.5(3) . . . . ?
C20 N2 C15 C14 178.0(2) . . . . ?
C18 N2 C15 C16 -177.0(2) . . . . ?
C20 N2 C15 C16 -1.5(3) . . . . ?
C13 C14 C15 N2 -178.35(19) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C17 C16 C15 N2 -179.2(2) . . . . ?
C17 C16 C15 C14 1.3(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C23 C24 C25 S2 178.93(16) . . . . ?
O5 S2 C25 C24 -124.97(17) . . . . ?
O6 S2 C25 C24 4.7(2) . . . . ?
N3 S2 C25 C24 120.81(17) . . . . ?
O5 S2 C25 C26 53.4(2) . . . . ?
O6 S2 C25 C26 -176.85(18) . . . . ?
N3 S2 C25 C26 -60.8(2) . . . . ?
C15 C16 C17 C12 -2.6(3) . . . . ?
C11 C12 C17 C16 -178.4(2) . . . . ?
C13 C12 C17 C16 1.4(3) . . . . ?
S2 N3 C28 C29 -152.62(14) . . . . ?
C12 C11 C8 C7 -0.5(3) . . . . ?
C22 C11 C8 C7 -173.50(18) . . . . ?
C12 C11 C8 C9 179.3(2) . . . . ?
C22 C11 C8 C9 6.3(3) . . . . ?
C33 N4 C29 C30 -4.5(3) . . . . ?
C35 N4 C29 C30 173.6(2) . . . . ?
C33 N4 C29 C28 173.7(2) . . . . ?
C35 N4 C29 C28 -8.2(3) . . . . ?
N3 C28 C29 C30 -98.3(2) . . . . ?
N3 C28 C29 N4 83.5(2) . . . . ?
C3 N1 C5 C6 173.1(2) . . . . ?
C1 N1 C5 C6 0.1(3) . . . . ?
C3 N1 C5 C10 -4.9(3) . . . . ?
C1 N1 C5 C10 -177.9(2) . . . . ?
C7 C6 C5 N1 -176.84(19) . . . . ?
C7 C6 C5 C10 1.2(3) . . . . ?
C5 C6 C7 O1 177.26(18) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C13 O1 C7 C6 -178.10(18) . . . . ?
C13 O1 C7 C8 -0.4(3) . . . . ?
C11 C8 C7 C6 178.0(2) . . . . ?
C9 C8 C7 C6 -1.8(3) . . . . ?
C11 C8 C7 O1 0.5(3) . . . . ?
C9 C8 C7 O1 -179.28(18) . . . . ?
N1 C5 C10 C9 178.2(2) . . . . ?
C6 C5 C10 C9 0.2(3) . . . . ?
N4 C29 C30 O7 -176.58(18) . . . . ?
C28 C29 C30 O7 5.3(3) . . . . ?
N4 C29 C30 C31 0.1(3) . . . . ?
C28 C29 C30 C31 -178.0(2) . . . . ?
C36 O7 C30 C29 -110.9(2) . . . . ?
C36 O7 C30 C31 72.3(2) . . . . ?
C24 C23 C22 C27 3.2(3) . . . . ?
S1 C23 C22 C27 -177.74(17) . . . . ?
C24 C23 C22 C11 -178.18(19) . . . . ?
S1 C23 C22 C11 0.9(3) . . . . ?
C8 C11 C22 C23 -105.2(2) . . . . ?
C12 C11 C22 C23 81.8(3) . . . . ?
C8 C11 C22 C27 73.5(3) . . . . ?
C12 C11 C22 C27 -99.5(2) . . . . ?
C15 N2 C20 C21 -89.0(3) . . . . ?
C18 N2 C20 C21 86.8(2) . . . . ?
C24 C25 C26 C27 1.2(3) . . . . ?
S2 C25 C26 C27 -177.21(19) . . . . ?
C15 N2 C18 C19 -89.3(3) . . . . ?
C20 N2 C18 C19 94.8(2) . . . . ?
C5 C10 C9 C8 -2.5(4) . . . . ?
C11 C8 C9 C10 -176.6(2) . . . . ?
C7 C8 C9 C10 3.2(3) . . . . ?
C25 C26 C27 C22 -0.7(4) . . . . ?
C23 C22 C27 C26 -1.5(3) . . . . ?
C11 C22 C27 C26 179.8(2) . . . . ?
C29 C30 C31 O8 -175.1(2) . . . . ?
O7 C30 C31 O8 1.5(3) . . . . ?
C29 C30 C31 C32 4.3(3) . . . . ?
O7 C30 C31 C32 -179.0(2) . . . . ?
C29 N4 C33 C32 3.9(3) . . . . ?
C35 N4 C33 C32 -174.2(2) . . . . ?
C29 N4 C33 C34 -174.9(2) . . . . ?
C35 N4 C33 C34 7.0(3) . . . . ?
C5 N1 C1 C2 81.8(3) . . . . ?
C3 N1 C1 C2 -91.5(2) . . . . ?
C30 O7 C36 C37 -179.78(17) . . . . ?
C42 C37 C36 O7 -69.5(3) . . . . ?
C38 C37 C36 O7 109.3(3) . . . . ?
N4 C33 C32 C31 1.0(4) . . . . ?
C34 C33 C32 C31 179.7(2) . . . . ?
O8 C31 C32 C33 174.5(2) . . . . ?
C30 C31 C32 C33 -4.9(3) . . . . ?
C5 N1 C3 C4 -77.5(3) . . . . ?
C1 N1 C3 C4 95.7(3) . . . . ?
C42 C37 C38 C39 0.4(4) . . . . ?
C36 C37 C38 C39 -178.5(3) . . . . ?
C41 C40 C39 C38 0.6(5) . . . . ?
C37 C38 C39 C40 -0.8(5) . . . . ?
C38 C37 C42 C41 0.2(5) . . . . ?
C36 C37 C42 C41 179.0(3) . . . . ?
C39 C40 C41 C42 0.0(5) . . . . ?
C37 C42 C41 C40 -0.4(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
N3 H1 O8 0.98(4) 1.82(4) 2.772(2) 164(3) 2_655

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.052

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.500 0.051 0.500 565 238 ' '
2 0.000 0.500 1.000 49 21 ' '
_platon_squeeze_details          
;
;


####################################################################### 
# 
# 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_T93-comp2
_database_code_depnum_ccdc_archive 'CCDC 1434796'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '02 November 2015'

# ========================================================================= #

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H41 N4 O8 S2, Cl, 5(H2 O)'
_chemical_formula_sum            'C35 H51 Cl N4 O13 S2'
_chemical_formula_weight         835.36

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'
Cl Cl 0.1484 0.1585 '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                   8.5844(6)
_cell_length_b                   12.4376(9)
_cell_length_c                   19.9706(14)
_cell_angle_alpha                77.945(4)
_cell_angle_beta                 87.615(4)
_cell_angle_gamma                86.940(4)
_cell_volume                     2081.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7284
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      27.11

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.257
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   
;
(SADABS; Bruker, 2012)
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32425
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.713
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986


_reflns_number_total             7259
_reflns_number_gt                5286
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0720P)²+3.4986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7259
_refine_ls_number_parameters     530
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1626
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.033
_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 0.11021(9) 0.70125(7) 0.16011(5) 0.0291(2) Uani 1 1 d . . . . .
S2 S 0.67455(9) 0.48842(7) 0.20255(4) 0.0252(2) Uani 1 1 d . . . . .
Cl1 Cl 0.88372(12) 0.66198(9) 0.44683(5) 0.0452(3) Uani 1 1 d . . . . .
O1 O 0.1467(3) 1.06830(17) -0.02563(11) 0.0243(5) Uani 1 1 d . . . . .
C11 C 0.2979(4) 0.8846(3) 0.05456(17) 0.0232(7) Uani 1 1 d . . . . .
O6 O 0.5661(3) 0.41929(19) 0.24570(13) 0.0324(6) Uani 1 1 d . . . . .
C24 C 0.4066(4) 0.6139(3) 0.17625(16) 0.0220(7) Uani 1 1 d . . . . .
H24 H 0.3592 0.5568 0.2084 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3158(4) 0.7024(3) 0.14251(16) 0.0213(7) Uani 1 1 d . . . . .
N3 N 0.8000(3) 0.5232(2) 0.25074(14) 0.0249(6) Uani 1 1 d D . . . .
H3 H 0.889(3) 0.546(3) 0.2295(18) 0.037 Uiso 1 1 d D U . . .
C25 C 0.5661(4) 0.6082(3) 0.16346(16) 0.0223(7) Uani 1 1 d . . . . .
C7 C 0.1894(4) 0.9794(3) -0.05349(17) 0.0220(7) Uani 1 1 d . . . . .
O3 O 0.0771(3) 0.7822(2) 0.20178(15) 0.0481(7) Uani 1 1 d . . . . .
O5 O 0.7626(3) 0.4472(2) 0.14998(13) 0.0360(6) Uani 1 1 d . . . . .
O4 O 0.0863(3) 0.5896(2) 0.19827(15) 0.0420(7) Uani 1 1 d . . . . .
C8 C 0.2626(4) 0.8845(3) -0.01330(17) 0.0232(7) Uani 1 1 d . . . . .
C12 C 0.2651(4) 0.9799(3) 0.08065(17) 0.0251(7) Uani 1 1 d . . . . .
C13 C 0.1904(4) 1.0723(3) 0.03876(16) 0.0221(7) Uani 1 1 d . . . . .
C22 C 0.3854(4) 0.7880(3) 0.09558(17) 0.0224(7) Uani 1 1 d . . . . .
N2 N 0.1980(4) 1.2861(2) 0.13808(16) 0.0340(7) Uani 1 1 d . . . . .
N4 N 0.7312(3) 0.4170(3) 0.40048(15) 0.0322(7) Uani 1 1 d . . . . .
C17 C 0.3075(4) 0.9946(3) 0.14621(18) 0.0324(8) Uani 1 1 d . . . . .
H17 H 0.3541 0.9343 0.1773 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7476(4) 0.5812(3) 0.30522(18) 0.0299(8) Uani 1 1 d . . . . .
H28A H 0.6793 0.6457 0.2854 0.036 Uiso 1 1 calc R U . . .
H28B H 0.8396 0.6087 0.3236 0.036 Uiso 1 1 calc R U . . .
O2 O 0.0366(3) 0.7253(3) 0.09530(14) 0.0497(8) Uani 1 1 d . . . . .
C27 C 0.5472(4) 0.7816(3) 0.08555(18) 0.0284(8) Uani 1 1 d . . . . .
H27 H 0.5962 0.8400 0.0551 0.034 Uiso 1 1 calc R U . . .
N1 N 0.1685(4) 0.9127(2) -0.22168(15) 0.0364(8) Uani 1 1 d . . . . .
C6 C 0.1565(4) 0.9905(3) -0.12104(17) 0.0260(7) Uani 1 1 d . . . . .
H6 H 0.1073 1.0567 -0.1452 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1963(4) 0.9026(3) -0.15491(18) 0.0275(8) Uani 1 1 d . . . . .
C14 C 0.1607(4) 1.1721(3) 0.05711(17) 0.0247(7) Uani 1 1 d . . . . .
H14 H 0.1059 1.2302 0.0275 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2657(4) 0.8039(3) -0.11435(18) 0.0303(8) Uani 1 1 d . . . . .
H10 H 0.2907 0.7427 -0.1350 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2121(4) 1.1872(3) 0.12016(18) 0.0282(8) Uani 1 1 d . . . . .
C9 C 0.2964(4) 0.7956(3) -0.04727(18) 0.0283(8) Uani 1 1 d . . . . .
H9 H 0.3418 0.7287 -0.0223 0.034 Uiso 1 1 calc R U . . .
C29 C 0.6602(4) 0.5095(3) 0.36296(18) 0.0288(8) Uani 1 1 d . . . . .
C26 C 0.6385(4) 0.6930(3) 0.11844(18) 0.0283(8) Uani 1 1 d . . . . .
H26 H 0.7483 0.6900 0.1105 0.034 Uiso 1 1 calc R U . . .
C30 C 0.5049(4) 0.5365(3) 0.37663(19) 0.0364(9) Uani 1 1 d . . . . .
C32 C 0.4965(5) 0.3719(4) 0.4625(2) 0.0428(10) Uani 1 1 d . . . . .
H32 H 0.4396 0.3222 0.4960 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2827(5) 1.0933(3) 0.16529(19) 0.0347(9) Uani 1 1 d . . . . .
H16 H 0.3128 1.1004 0.2094 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6523(5) 0.3476(3) 0.44999(19) 0.0384(9) Uani 1 1 d . . . . .
C2 C 0.2374(6) 1.1034(3) -0.2786(2) 0.0525(12) Uani 1 1 d . . . . .
H2A H 0.2655 1.1241 -0.2361 0.079 Uiso 1 1 calc R U . . .
H2B H 0.1975 1.1688 -0.3107 0.079 Uiso 1 1 calc R U . . .
H2C H 0.3299 1.0717 -0.2991 0.079 Uiso 1 1 calc R U . . .
C20 C 0.2862(5) 1.3115(3) 0.1940(2) 0.0447(10) Uani 1 1 d . . . . .
H20A H 0.3219 1.3875 0.1799 0.054 Uiso 1 1 calc R U . . .
H20B H 0.3800 1.2612 0.2013 0.054 Uiso 1 1 calc R U . . .
C18 C 0.1190(5) 1.3817(3) 0.0950(2) 0.0389(9) Uani 1 1 d . . . . .
H18A H 0.0758 1.4317 0.1245 0.047 Uiso 1 1 calc R U . . .
H18B H 0.0305 1.3565 0.0730 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4209(4) 0.4665(4) 0.4276(2) 0.0400(10) Uani 1 1 d . . . . .
C3 C 0.1988(6) 0.8240(3) -0.2593(2) 0.0489(11) Uani 1 1 d . . . . .
H3A H 0.1079 0.8205 -0.2875 0.059 Uiso 1 1 calc R U . . .
H3B H 0.2095 0.7531 -0.2260 0.059 Uiso 1 1 calc R U . . .
C1 C 0.1131(5) 1.0195(3) -0.2630(2) 0.0431(10) Uani 1 1 d . . . . .
H1A H 0.0244 1.0495 -0.2382 0.052 Uiso 1 1 calc R U . . .
H1B H 0.0741 1.0074 -0.3067 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3425(6) 0.8379(4) -0.3048(3) 0.0661(14) Uani 1 1 d . . . . .
H4A H 0.3307 0.9061 -0.3395 0.099 Uiso 1 1 calc R U . . .
H4B H 0.3576 0.7752 -0.3274 0.099 Uiso 1 1 calc R U . . .
H4C H 0.4332 0.8415 -0.2772 0.099 Uiso 1 1 calc R U . . .
C21 C 0.1939(7) 1.3014(4) 0.2609(2) 0.0649(14) Uani 1 1 d . . . . .
H21A H 0.1018 1.3520 0.2545 0.097 Uiso 1 1 calc R U . . .
H21B H 0.2593 1.3198 0.2956 0.097 Uiso 1 1 calc R U . . .
H21C H 0.1608 1.2257 0.2761 0.097 Uiso 1 1 calc R U . . .
O7 O 0.4411(3) 0.6293(3) 0.33930(15) 0.0525(8) Uani 1 1 d . . . . .
H7 H 0.3475 0.6371 0.3520 0.063 Uiso 1 1 calc R U . . .
O8 O 0.2717(3) 0.4980(3) 0.43771(15) 0.0557(8) Uani 1 1 d . . . . .
H8 H 0.2302 0.4510 0.4688 0.067 Uiso 1 1 calc R U . . .
C35 C 0.9012(4) 0.3934(3) 0.3894(2) 0.0392(9) Uani 1 1 d . . . . .
H35A H 0.9160 0.3317 0.3660 0.059 Uiso 1 1 calc R U . . .
H35B H 0.9516 0.3744 0.4337 0.059 Uiso 1 1 calc R U . . .
H35C H 0.9479 0.4587 0.3613 0.059 Uiso 1 1 calc R U . . .
C19 C 0.2250(6) 1.4448(4) 0.0403(2) 0.0546(12) Uani 1 1 d . . . . .
H19A H 0.3137 1.4692 0.0617 0.082 Uiso 1 1 calc R U . . .
H19B H 0.1670 1.5090 0.0144 0.082 Uiso 1 1 calc R U . . .
H19C H 0.2633 1.3971 0.0092 0.082 Uiso 1 1 calc R U . . .
C34 C 0.7365(6) 0.2472(4) 0.4891(2) 0.0575(12) Uani 1 1 d . . . . .
H34A H 0.7794 0.2023 0.4573 0.086 Uiso 1 1 calc R U . . .
H34B H 0.6637 0.2044 0.5219 0.086 Uiso 1 1 calc R U . . .
H34C H 0.8217 0.2693 0.5138 0.086 Uiso 1 1 calc R U . . .
O1W O -0.0645(3) 0.92708(17) -0.40743(11) 0.0205(5) Uiso 1 1 d D . . . .
H1W H -0.141(3) 0.947(3) -0.3893(16) 0.031 Uiso 1 1 d D U . . .
H2W H 0.001(3) 0.957(3) -0.4319(15) 0.031 Uiso 1 1 d D U . . .
O2W O -0.1638(5) 0.9054(3) -0.5416(2) 0.0787(11) Uani 1 1 d D . . . .
H3W H -0.126(8) 0.893(5) -0.4938(16) 0.118 Uiso 1 1 d D U . . .
H4W H -0.148(8) 0.830(2) -0.548(3) 0.118 Uiso 1 1 d D U . . .
O3W O 0.1662(4) 0.7383(3) 0.33830(18) 0.0725(10) Uani 1 1 d D . . . .
H5W H 0.134(7) 0.655(2) 0.343(3) 0.109 Uiso 1 1 d D U . . .
H6W H 0.126(7) 0.760(4) 0.2919(16) 0.109 Uiso 1 1 d D U . . .
O4W O -0.4648(5) 0.9489(5) -0.5445(3) 0.1163(17) Uani 1 1 d D . . . .
H7W H -0.353(3) 0.943(6) -0.551(4) 0.174 Uiso 1 1 d D U . . .
H8W H -0.489(9) 1.020(4) -0.575(4) 0.174 Uiso 1 1 d D U . . .
O5W O -0.3312(6) 1.0511(5) -0.3531(3) 0.1217(18) Uani 1 1 d D . . . .
H9W H -0.365(10) 1.093(6) -0.320(4) 0.183 Uiso 1 1 d D U . . .
H10W H -0.389(10) 0.990(5) -0.351(5) 0.183 Uiso 1 1 d D 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 1.432(3) . ?
S1 O3 1.444(3) . ?
S1 O4 1.458(3) . ?
S1 C23 1.786(3) . ?
S2 O5 1.433(2) . ?
S2 O6 1.434(2) . ?
S2 N3 1.608(3) . ?
S2 C25 1.767(3) . ?
O1 C7 1.365(4) . ?
O1 C13 1.366(4) . ?
C11 C8 1.401(5) . ?
C11 C12 1.402(5) . ?
C11 C22 1.491(5) . ?
C24 C25 1.383(4) . ?
C24 C23 1.384(5) . ?
C24 H24 0.9500 . ?
C23 C22 1.405(4) . ?
N3 C28 1.469(4) . ?
N3 H3 0.885(19) . ?
C25 C26 1.390(5) . ?
C7 C6 1.367(5) . ?
C7 C8 1.414(5) . ?
C8 C9 1.424(5) . ?
C12 C13 1.413(5) . ?
C12 C17 1.424(5) . ?
C13 C14 1.375(4) . ?
C22 C27 1.396(5) . ?
N2 C15 1.349(4) . ?
N2 C18 1.466(5) . ?
N2 C20 1.470(5) . ?
N4 C33 1.354(5) . ?
N4 C29 1.364(5) . ?
N4 C35 1.490(5) . ?
C17 C16 1.363(5) . ?
C17 H17 0.9500 . ?
C28 C29 1.503(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C27 C26 1.381(5) . ?
C27 H27 0.9500 . ?
N1 C5 1.343(4) . ?
N1 C3 1.466(5) . ?
N1 C1 1.476(5) . ?
C6 C5 1.421(5) . ?
C6 H6 0.9500 . ?
C5 C10 1.437(5) . ?
C14 C15 1.403(5) . ?
C14 H14 0.9500 . ?
C10 C9 1.358(5) . ?
C10 H10 0.9500 . ?
C15 C16 1.440(5) . ?
C9 H9 0.9500 . ?
C29 C30 1.387(5) . ?
C26 H26 0.9500 . ?
C30 O7 1.341(5) . ?
C30 C31 1.396(6) . ?
C32 C31 1.380(6) . ?
C32 C33 1.380(6) . ?
C32 H32 0.9500 . ?
C16 H16 0.9500 . ?
C33 C34 1.495(6) . ?
C2 C1 1.510(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C20 C21 1.511(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C18 C19 1.508(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C31 O8 1.339(5) . ?
C3 C4 1.497(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O7 H7 0.8400 . ?
O8 H8 0.8400 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O1W H1W 0.788(16) . ?
O1W H2W 0.786(16) . ?
O2W H3W 1.000(19) . ?
O2W H4W 0.97(2) . ?
O3W H5W 1.070(19) . ?
O3W H6W 0.982(19) . ?
O4W H7W 0.96(2) . ?
O4W H8W 0.98(2) . ?
O5W H9W 0.95(2) . ?
O5W H10W 0.92(2) . ?

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 O3 114.61(18) . . ?
O2 S1 O4 112.97(18) . . ?
O3 S1 O4 112.10(17) . . ?
O2 S1 C23 106.84(15) . . ?
O3 S1 C23 105.54(16) . . ?
O4 S1 C23 103.71(15) . . ?
O5 S2 O6 119.48(15) . . ?
O5 S2 N3 106.28(15) . . ?
O6 S2 N3 107.93(15) . . ?
O5 S2 C25 108.18(15) . . ?
O6 S2 C25 106.34(15) . . ?
N3 S2 C25 108.21(15) . . ?
C7 O1 C13 120.5(3) . . ?
C8 C11 C12 119.5(3) . . ?
C8 C11 C22 119.5(3) . . ?
C12 C11 C22 120.6(3) . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 S1 117.5(2) . . ?
C22 C23 S1 122.3(2) . . ?
C28 N3 S2 120.0(2) . . ?
C28 N3 H3 114(2) . . ?
S2 N3 H3 115(2) . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 S2 118.6(2) . . ?
C26 C25 S2 120.7(2) . . ?
O1 C7 C6 115.2(3) . . ?
O1 C7 C8 120.4(3) . . ?
C6 C7 C8 124.3(3) . . ?
C11 C8 C7 119.3(3) . . ?
C11 C8 C9 125.4(3) . . ?
C7 C8 C9 115.3(3) . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 C17 125.3(3) . . ?
C13 C12 C17 115.6(3) . . ?
O1 C13 C14 114.9(3) . . ?
O1 C13 C12 120.7(3) . . ?
C14 C13 C12 124.3(3) . . ?
C27 C22 C23 118.0(3) . . ?
C27 C22 C11 117.5(3) . . ?
C23 C22 C11 124.5(3) . . ?
C15 N2 C18 122.0(3) . . ?
C15 N2 C20 122.3(3) . . ?
C18 N2 C20 114.6(3) . . ?
C33 N4 C29 121.5(3) . . ?
C33 N4 C35 118.6(3) . . ?
C29 N4 C35 119.8(3) . . ?
C16 C17 C12 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
N3 C28 C29 112.8(3) . . ?
N3 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
N3 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C26 C27 C22 122.2(3) . . ?
C26 C27 H27 118.9 . . ?
C22 C27 H27 118.9 . . ?
C5 N1 C3 123.8(3) . . ?
C5 N1 C1 120.5(3) . . ?
C3 N1 C1 115.6(3) . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N1 C5 C6 120.7(3) . . ?
N1 C5 C10 122.4(3) . . ?
C6 C5 C10 116.9(3) . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C9 C10 C5 121.8(3) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
N2 C15 C14 121.6(3) . . ?
N2 C15 C16 120.6(3) . . ?
C14 C15 C16 117.7(3) . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
N4 C29 C30 120.1(3) . . ?
N4 C29 C28 120.5(3) . . ?
C30 C29 C28 119.4(3) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
O7 C30 C29 117.9(3) . . ?
O7 C30 C31 122.6(3) . . ?
C29 C30 C31 119.5(4) . . ?
C31 C32 C33 121.9(4) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
N4 C33 C32 118.7(4) . . ?
N4 C33 C34 119.0(4) . . ?
C32 C33 C34 122.3(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C20 C21 113.9(4) . . ?
N2 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
N2 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N2 C18 C19 113.2(3) . . ?
N2 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N2 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
O8 C31 C32 125.8(4) . . ?
O8 C31 C30 116.0(4) . . ?
C32 C31 C30 118.2(4) . . ?
N1 C3 C4 113.5(4) . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N1 C1 C2 113.4(4) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 O7 H7 109.5 . . ?
C31 O8 H8 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H1W O1W H2W 135(3) . . ?
H3W O2W H4W 98(2) . . ?
H5W O3W H6W 93(2) . . ?
H7W O4W H8W 101(3) . . ?
H9W O5W H10W 112(3) . . ?

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
C25 C24 C23 C22 -0.9(5) . . . . ?
C25 C24 C23 S1 178.1(2) . . . . ?
O2 S1 C23 C24 -130.8(3) . . . . ?
O3 S1 C23 C24 106.8(3) . . . . ?
O4 S1 C23 C24 -11.3(3) . . . . ?
O2 S1 C23 C22 48.2(3) . . . . ?
O3 S1 C23 C22 -74.2(3) . . . . ?
O4 S1 C23 C22 167.7(3) . . . . ?
O5 S2 N3 C28 172.7(3) . . . . ?
O6 S2 N3 C28 -58.0(3) . . . . ?
C25 S2 N3 C28 56.7(3) . . . . ?
C23 C24 C25 C26 2.3(5) . . . . ?
C23 C24 C25 S2 -174.9(2) . . . . ?
O5 S2 C25 C24 126.3(3) . . . . ?
O6 S2 C25 C24 -3.3(3) . . . . ?
N3 S2 C25 C24 -119.0(3) . . . . ?
O5 S2 C25 C26 -51.0(3) . . . . ?
O6 S2 C25 C26 179.5(3) . . . . ?
N3 S2 C25 C26 63.8(3) . . . . ?
C13 O1 C7 C6 -172.0(3) . . . . ?
C13 O1 C7 C8 7.8(4) . . . . ?
C12 C11 C8 C7 -2.3(5) . . . . ?
C22 C11 C8 C7 -175.6(3) . . . . ?
C12 C11 C8 C9 176.8(3) . . . . ?
C22 C11 C8 C9 3.5(5) . . . . ?
O1 C7 C8 C11 -3.1(4) . . . . ?
C6 C7 C8 C11 176.7(3) . . . . ?
O1 C7 C8 C9 177.8(3) . . . . ?
C6 C7 C8 C9 -2.4(5) . . . . ?
C8 C11 C12 C13 3.0(5) . . . . ?
C22 C11 C12 C13 176.2(3) . . . . ?
C8 C11 C12 C17 -174.0(3) . . . . ?
C22 C11 C12 C17 -0.8(5) . . . . ?
C7 O1 C13 C14 170.8(3) . . . . ?
C7 O1 C13 C12 -7.1(4) . . . . ?
C11 C12 C13 O1 1.7(5) . . . . ?
C17 C12 C13 O1 178.9(3) . . . . ?
C11 C12 C13 C14 -176.0(3) . . . . ?
C17 C12 C13 C14 1.3(5) . . . . ?
C24 C23 C22 C27 -1.3(5) . . . . ?
S1 C23 C22 C27 179.8(2) . . . . ?
C24 C23 C22 C11 177.5(3) . . . . ?
S1 C23 C22 C11 -1.5(4) . . . . ?
C8 C11 C22 C27 80.7(4) . . . . ?
C12 C11 C22 C27 -92.5(4) . . . . ?
C8 C11 C22 C23 -98.1(4) . . . . ?
C12 C11 C22 C23 88.7(4) . . . . ?
C11 C12 C17 C16 174.4(3) . . . . ?
C13 C12 C17 C16 -2.7(5) . . . . ?
S2 N3 C28 C29 69.5(4) . . . . ?
C23 C22 C27 C26 2.0(5) . . . . ?
C11 C22 C27 C26 -176.8(3) . . . . ?
O1 C7 C6 C5 180.0(3) . . . . ?
C8 C7 C6 C5 0.2(5) . . . . ?
C3 N1 C5 C6 -176.7(4) . . . . ?
C1 N1 C5 C6 7.1(5) . . . . ?
C3 N1 C5 C10 2.8(6) . . . . ?
C1 N1 C5 C10 -173.3(3) . . . . ?
C7 C6 C5 N1 -178.4(3) . . . . ?
C7 C6 C5 C10 2.0(5) . . . . ?
O1 C13 C14 C15 -175.1(3) . . . . ?
C12 C13 C14 C15 2.7(5) . . . . ?
N1 C5 C10 C9 178.5(3) . . . . ?
C6 C5 C10 C9 -2.0(5) . . . . ?
C18 N2 C15 C14 4.2(5) . . . . ?
C20 N2 C15 C14 -163.3(3) . . . . ?
C18 N2 C15 C16 -176.6(3) . . . . ?
C20 N2 C15 C16 15.9(5) . . . . ?
C13 C14 C15 N2 174.2(3) . . . . ?
C13 C14 C15 C16 -5.1(5) . . . . ?
C5 C10 C9 C8 -0.4(5) . . . . ?
C11 C8 C9 C10 -176.6(3) . . . . ?
C7 C8 C9 C10 2.5(5) . . . . ?
C33 N4 C29 C30 2.3(5) . . . . ?
C35 N4 C29 C30 -175.0(3) . . . . ?
C33 N4 C29 C28 -176.0(3) . . . . ?
C35 N4 C29 C28 6.8(5) . . . . ?
N3 C28 C29 N4 61.2(4) . . . . ?
N3 C28 C29 C30 -117.0(4) . . . . ?
C22 C27 C26 C25 -0.6(5) . . . . ?
C24 C25 C26 C27 -1.6(5) . . . . ?
S2 C25 C26 C27 175.6(3) . . . . ?
N4 C29 C30 O7 178.7(3) . . . . ?
C28 C29 C30 O7 -3.1(5) . . . . ?
N4 C29 C30 C31 -2.0(5) . . . . ?
C28 C29 C30 C31 176.3(3) . . . . ?
C12 C17 C16 C15 0.2(6) . . . . ?
N2 C15 C16 C17 -175.5(3) . . . . ?
C14 C15 C16 C17 3.8(5) . . . . ?
C29 N4 C33 C32 -0.2(5) . . . . ?
C35 N4 C33 C32 177.1(3) . . . . ?
C29 N4 C33 C34 179.7(4) . . . . ?
C35 N4 C33 C34 -3.0(5) . . . . ?
C31 C32 C33 N4 -2.2(6) . . . . ?
C31 C32 C33 C34 177.9(4) . . . . ?
C15 N2 C20 C21 -98.9(4) . . . . ?
C18 N2 C20 C21 92.8(4) . . . . ?
C15 N2 C18 C19 -86.0(4) . . . . ?
C20 N2 C18 C19 82.4(4) . . . . ?
C33 C32 C31 O8 -178.1(4) . . . . ?
C33 C32 C31 C30 2.4(6) . . . . ?
O7 C30 C31 O8 -0.6(6) . . . . ?
C29 C30 C31 O8 -179.9(3) . . . . ?
O7 C30 C31 C32 179.0(4) . . . . ?
C29 C30 C31 C32 -0.3(6) . . . . ?
C5 N1 C3 C4 -103.9(5) . . . . ?
C1 N1 C3 C4 72.5(5) . . . . ?
C5 N1 C1 C2 72.7(5) . . . . ?
C3 N1 C1 C2 -103.8(4) . . . . ?

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
N3 H3 S1 0.885(19) 2.88(2) 3.718(3) 157(3) 1_655
N3 H3 O4 0.885(19) 1.85(2) 2.732(4) 171(4) 1_655
C3 H3B O5 0.99 2.64 3.621(5) 173.1 2_665
O7 H7 O3W 0.84 1.94 2.657(4) 142.6 .
O8 H8 Cl1 0.84 2.19 3.027(3) 176.0 2_666
O1W H1W O5W 0.788(16) 2.22(2) 2.985(6) 163(3) .
O1W H2W O2W 0.786(16) 2.23(2) 2.933(5) 149(3) 2_574
O2W H3W O1W 1.000(19) 1.96(2) 2.915(5) 159(5) .
O2W H4W Cl1 0.97(2) 2.12(2) 3.088(4) 175(5) 1_454
O4W H7W O2W 0.96(2) 1.67(3) 2.612(6) 164(7) .

_refine_diff_density_max         1.049
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_T97-comp3
_database_code_depnum_ccdc_archive 'CCDC 1434797'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '02 November 2015'

# ========================================================================= #

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H25 N3 O2 S'
_chemical_formula_sum            'C26 H25 N3 O2 S'
_chemical_formula_weight         443.55

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                   13.8764(5)
_cell_length_b                   9.0072(4)
_cell_length_c                   18.6937(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.834(2)
_cell_angle_gamma                90
_cell_volume                     2236.36(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4028
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      24.59

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.174
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   
;
(SADABS; Bruker, 2012)
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29679
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.715
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997

_reflns_number_total             4569
_reflns_number_gt                2877
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0382P)²+0.8067P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4569
_refine_ls_number_parameters     297
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.68641(5) 0.27002(7) 1.04605(3) 0.04408(19) Uani 1 1 d . . . . .
O2 O 0.79953(10) 0.52833(16) 0.80193(8) 0.0350(4) Uani 1 1 d . . . . .
O1 O 0.67529(11) 0.61023(17) 0.66163(8) 0.0395(4) Uani 1 1 d . . . . .
N3 N 0.55486(12) 0.53148(19) 0.83364(9) 0.0314(4) Uani 1 1 d . . . . .
N1 N 0.74541(13) 0.0741(2) 0.95801(10) 0.0330(4) Uani 1 1 d D . . . .
H1 H 0.7728(15) 0.061(3) 0.9204(9) 0.050 Uiso 1 1 d D U . . .
N2 N 0.73738(13) 0.3120(2) 0.92011(9) 0.0335(4) Uani 1 1 d D . . . .
H2 H 0.7629(16) 0.275(2) 0.8850(10) 0.050 Uiso 1 1 d D U . . .
C11 C 0.72388(14) 0.2166(2) 0.97216(11) 0.0296(5) Uani 1 1 d . . . . .
C14 C 0.69787(14) 0.5517(2) 0.78890(11) 0.0274(5) Uani 1 1 d . . . . .
C2 C 0.81836(15) -0.1574(2) 1.01703(11) 0.0279(5) Uani 1 1 d . . . . .
C13 C 0.65754(15) 0.5223(2) 0.84578(11) 0.0273(5) Uani 1 1 d . . . . .
C12 C 0.72441(15) 0.4717(2) 0.92026(11) 0.0308(5) Uani 1 1 d . . . . .
H12A H 0.7908 0.5210 0.9307 0.037 Uiso 1 1 calc R U . . .
H12B H 0.6940 0.4999 0.9601 0.037 Uiso 1 1 calc R U . . .
C15 C 0.63764(16) 0.5894(2) 0.71524(11) 0.0313(5) Uani 1 1 d . . . . .
C3 C 0.90584(15) -0.1406(2) 0.99314(11) 0.0312(5) Uani 1 1 d . . . . .
H3 H 0.9116 -0.0578 0.9632 0.037 Uiso 1 1 calc R U . . .
C1 C 0.73663(15) -0.0540(2) 0.99928(11) 0.0311(5) Uani 1 1 d . . . . .
C16 C 0.53340(16) 0.5974(3) 0.70757(12) 0.0386(6) Uani 1 1 d . . . . .
H16 H 0.4889 0.6228 0.6601 0.046 Uiso 1 1 calc R U . . .
C7 C 0.81115(16) -0.2833(2) 1.06106(11) 0.0330(5) Uani 1 1 d . . . . .
C20 C 0.85669(16) 0.6578(3) 0.79345(13) 0.0383(6) Uani 1 1 d . . . . .
H20A H 0.8841 0.7075 0.8424 0.046 Uiso 1 1 calc R U . . .
H20B H 0.8124 0.7291 0.7587 0.046 Uiso 1 1 calc R U . . .
C17 C 0.49367(15) 0.5703(3) 0.76482(13) 0.0376(6) Uani 1 1 d . . . . .
C4 C 0.98200(16) -0.2424(3) 1.01279(12) 0.0381(6) Uani 1 1 d . . . . .
H4 H 1.0396 -0.2306 0.9956 0.046 Uiso 1 1 calc R U . . .
C6 C 0.89281(17) -0.3846(3) 1.08111(12) 0.0417(6) Uani 1 1 d . . . . .
H6 H 0.8892 -0.4682 1.1112 0.050 Uiso 1 1 calc R U . . .
C8 C 0.72313(18) -0.3058(3) 1.08313(13) 0.0430(6) Uani 1 1 d . . . . .
H8 H 0.7185 -0.3894 1.1130 0.052 Uiso 1 1 calc R U . . .
C10 C 0.65153(17) -0.0819(3) 1.02003(13) 0.0414(6) Uani 1 1 d . . . . .
H10 H 0.5964 -0.0148 1.0059 0.050 Uiso 1 1 calc R U . . .
C21 C 0.94161(15) 0.6108(3) 0.76328(12) 0.0394(6) Uani 1 1 d . . . . .
C5 C 0.97594(17) -0.3642(3) 1.05804(13) 0.0420(6) Uani 1 1 d . . . . .
H5 H 1.0303 -0.4326 1.0726 0.050 Uiso 1 1 calc R U . . .
C9 C 0.64498(18) -0.2086(3) 1.06194(14) 0.0459(6) Uani 1 1 d . . . . .
H9 H 0.5853 -0.2268 1.0757 0.055 Uiso 1 1 calc R U . . .
C22 C 0.92929(18) 0.4965(3) 0.71186(13) 0.0505(7) Uani 1 1 d . . . . .
H22 H 0.8666 0.4460 0.6957 0.061 Uiso 1 1 calc R U . . .
C24 C 1.0980(2) 0.5269(4) 0.70591(19) 0.0736(10) Uani 1 1 d . . . . .
H24 H 1.1514 0.4979 0.6866 0.088 Uiso 1 1 calc R U . . .
C26 C 1.03347(17) 0.6839(3) 0.78594(15) 0.0542(7) Uani 1 1 d . . . . .
H26 H 1.0434 0.7622 0.8214 0.065 Uiso 1 1 calc R U . . .
C19 C 0.51225(17) 0.5025(3) 0.89603(14) 0.0563(8) Uani 1 1 d . . . . .
H19A H 0.5177 0.5922 0.9266 0.085 Uiso 1 1 calc R U . . .
H19B H 0.5495 0.4214 0.9269 0.085 Uiso 1 1 calc R U . . .
H19C H 0.4412 0.4746 0.8761 0.085 Uiso 1 1 calc R U . . .
C25 C 1.11146(18) 0.6422(4) 0.75660(19) 0.0678(9) Uani 1 1 d . . . . .
H25 H 1.1740 0.6933 0.7716 0.081 Uiso 1 1 calc R U . . .
C23 C 1.0073(2) 0.4548(4) 0.68372(16) 0.0652(8) Uani 1 1 d . . . . .
H23 H 0.9979 0.3756 0.6488 0.078 Uiso 1 1 calc R U . . .
C18 C 0.38167(16) 0.5804(3) 0.75343(15) 0.0600(8) Uani 1 1 d . . . . .
H18A H 0.3479 0.6094 0.7017 0.090 Uiso 1 1 calc R U . . .
H18B H 0.3681 0.6548 0.7876 0.090 Uiso 1 1 calc R U . . .
H18C H 0.3562 0.4836 0.7636 0.090 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 C11 1.681(2) . ?
O2 C14 1.376(2) . ?
O2 C20 1.445(2) . ?
O1 C15 1.271(2) . ?
N3 C17 1.366(3) . ?
N3 C13 1.379(2) . ?
N3 C19 1.476(3) . ?
N1 C11 1.361(3) . ?
N1 C1 1.413(3) . ?
N1 H1 0.898(9) . ?
N2 C11 1.351(3) . ?
N2 C12 1.450(3) . ?
N2 H2 0.896(9) . ?
C14 C13 1.363(3) . ?
C14 C15 1.430(3) . ?
C2 C3 1.418(3) . ?
C2 C7 1.422(3) . ?
C2 C1 1.430(3) . ?
C13 C12 1.503(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 C16 1.413(3) . ?
C3 C4 1.367(3) . ?
C3 H3 0.9500 . ?
C1 C10 1.369(3) . ?
C16 C17 1.360(3) . ?
C16 H16 0.9500 . ?
C7 C8 1.412(3) . ?
C7 C6 1.418(3) . ?
C20 C21 1.507(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C17 C18 1.509(3) . ?
C4 C5 1.402(3) . ?
C4 H4 0.9500 . ?
C6 C5 1.356(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.360(3) . ?
C8 H8 0.9500 . ?
C10 C9 1.402(3) . ?
C10 H10 0.9500 . ?
C21 C22 1.385(3) . ?
C21 C26 1.388(3) . ?
C5 H5 0.9500 . ?
C9 H9 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C24 C23 1.369(4) . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C26 C25 1.399(4) . ?
C26 H26 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 H25 0.9500 . ?
C23 H23 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C14 O2 C20 115.10(16) . . ?
C17 N3 C13 120.09(16) . . ?
C17 N3 C19 120.50(17) . . ?
C13 N3 C19 119.39(17) . . ?
C11 N1 C1 127.28(16) . . ?
C11 N1 H1 116.4(15) . . ?
C1 N1 H1 116.2(15) . . ?
C11 N2 C12 125.89(17) . . ?
C11 N2 H2 117.1(15) . . ?
C12 N2 H2 116.6(15) . . ?
N2 C11 N1 112.05(17) . . ?
N2 C11 S1 123.38(16) . . ?
N1 C11 S1 124.56(15) . . ?
C13 C14 O2 117.62(18) . . ?
C13 C14 C15 122.67(18) . . ?
O2 C14 C15 119.36(16) . . ?
C3 C2 C7 118.50(19) . . ?
C3 C2 C1 123.49(19) . . ?
C7 C2 C1 118.01(18) . . ?
C14 C13 N3 119.88(18) . . ?
C14 C13 C12 119.90(17) . . ?
N3 C13 C12 120.13(16) . . ?
N2 C12 C13 110.06(17) . . ?
N2 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N2 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
O1 C15 C16 123.69(19) . . ?
O1 C15 C14 122.37(18) . . ?
C16 C15 C14 113.92(18) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C10 C1 N1 121.50(19) . . ?
C10 C1 C2 120.4(2) . . ?
N1 C1 C2 118.06(17) . . ?
C17 C16 C15 123.2(2) . . ?
C17 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C8 C7 C6 121.5(2) . . ?
C8 C7 C2 119.7(2) . . ?
C6 C7 C2 118.78(19) . . ?
O2 C20 C21 109.12(18) . . ?
O2 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
O2 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C16 C17 N3 120.25(18) . . ?
C16 C17 C18 120.9(2) . . ?
N3 C17 C18 118.84(19) . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C1 C10 C9 120.6(2) . . ?
C1 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C22 C21 C26 118.8(2) . . ?
C22 C21 C20 121.1(2) . . ?
C26 C21 C20 120.1(2) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C8 C9 C10 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C21 C26 C25 120.0(3) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C12 N2 C11 N1 -177.74(18) . . . . ?
C12 N2 C11 S1 1.5(3) . . . . ?
C1 N1 C11 N2 -177.86(19) . . . . ?
C1 N1 C11 S1 3.0(3) . . . . ?
C20 O2 C14 C13 -120.5(2) . . . . ?
C20 O2 C14 C15 66.1(2) . . . . ?
O2 C14 C13 N3 -174.38(17) . . . . ?
C15 C14 C13 N3 -1.3(3) . . . . ?
O2 C14 C13 C12 2.1(3) . . . . ?
C15 C14 C13 C12 175.21(19) . . . . ?
C17 N3 C13 C14 -0.2(3) . . . . ?
C19 N3 C13 C14 -178.8(2) . . . . ?
C17 N3 C13 C12 -176.69(19) . . . . ?
C19 N3 C13 C12 4.8(3) . . . . ?
C11 N2 C12 C13 -129.3(2) . . . . ?
C14 C13 C12 N2 -85.8(2) . . . . ?
N3 C13 C12 N2 90.7(2) . . . . ?
C13 C14 C15 O1 -176.8(2) . . . . ?
O2 C14 C15 O1 -3.9(3) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
O2 C14 C15 C16 174.60(19) . . . . ?
C7 C2 C3 C4 -0.8(3) . . . . ?
C1 C2 C3 C4 179.2(2) . . . . ?
C11 N1 C1 C10 47.9(3) . . . . ?
C11 N1 C1 C2 -134.0(2) . . . . ?
C3 C2 C1 C10 175.7(2) . . . . ?
C7 C2 C1 C10 -4.3(3) . . . . ?
C3 C2 C1 N1 -2.4(3) . . . . ?
C7 C2 C1 N1 177.58(18) . . . . ?
O1 C15 C16 C17 177.9(2) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C3 C2 C7 C8 -177.5(2) . . . . ?
C1 C2 C7 C8 2.5(3) . . . . ?
C3 C2 C7 C6 1.8(3) . . . . ?
C1 C2 C7 C6 -178.11(19) . . . . ?
C14 O2 C20 C21 -146.09(17) . . . . ?
C15 C16 C17 N3 -0.8(4) . . . . ?
C15 C16 C17 C18 180.0(2) . . . . ?
C13 N3 C17 C16 1.2(3) . . . . ?
C19 N3 C17 C16 179.8(2) . . . . ?
C13 N3 C17 C18 -179.6(2) . . . . ?
C19 N3 C17 C18 -1.0(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C8 C7 C6 C5 178.3(2) . . . . ?
C2 C7 C6 C5 -1.1(3) . . . . ?
C6 C7 C8 C9 -178.7(2) . . . . ?
C2 C7 C8 C9 0.6(3) . . . . ?
N1 C1 C10 C9 -179.0(2) . . . . ?
C2 C1 C10 C9 2.9(3) . . . . ?
O2 C20 C21 C22 36.0(3) . . . . ?
O2 C20 C21 C26 -145.1(2) . . . . ?
C7 C6 C5 C4 -0.8(3) . . . . ?
C3 C4 C5 C6 1.9(3) . . . . ?
C7 C8 C9 C10 -2.2(4) . . . . ?
C1 C10 C9 C8 0.4(4) . . . . ?
C26 C21 C22 C23 0.4(4) . . . . ?
C20 C21 C22 C23 179.3(2) . . . . ?
C22 C21 C26 C25 0.3(3) . . . . ?
C20 C21 C26 C25 -178.6(2) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C21 C26 C25 C24 -1.0(4) . . . . ?
C25 C24 C23 C22 -0.1(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?

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 O1 0.896(9) 2.031(14) 2.860(2) 153(2) 2_646
N1 H1 O1 0.898(9) 1.926(12) 2.783(2) 159(2) 2_646

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_T100-comp4
_database_code_depnum_ccdc_archive 'CCDC 1434798'
_audit_update_record             
;
2015-11-02 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '02 November 2015'

# ========================================================================= #


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H19 N3 O2 S'
_chemical_formula_sum            'C19 H19 N3 O2 S'
_chemical_formula_weight         353.43

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                   7.3122(4)
_cell_length_b                   10.9139(6)
_cell_length_c                   11.3222(6)
_cell_angle_alpha                102.644(2)
_cell_angle_beta                 95.560(2)
_cell_angle_gamma                106.190(2)
_cell_volume                     834.58(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3232
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      26.00


_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.212
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   
;
(SADABS; Bruker, 2012)
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12323
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.742
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993


_reflns_number_total             2934
_reflns_number_gt                2255
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0367P)²+0.3440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2934
_refine_ls_number_parameters     237
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.51639(7) 0.55256(6) 0.70544(5) 0.03147(17) Uani 1 1 d . . . . .
C11 C 0.7261(3) 0.6509(2) 0.68139(18) 0.0231(5) Uani 1 1 d . . . . .
O1 O 1.49439(18) 0.87174(14) 1.06204(14) 0.0318(4) Uani 1 1 d . . . . .
O2 O 1.20762(19) 0.91746(14) 0.91394(13) 0.0282(3) Uani 1 1 d D . . . .
H7 H 1.3349(17) 0.9710(19) 0.935(2) 0.042 Uiso 1 1 d D U . . .
N1 N 0.7773(2) 0.62905(18) 0.56909(16) 0.0298(4) Uani 1 1 d D . . . .
H1 H 0.688(3) 0.5699(18) 0.5090(16) 0.045 Uiso 1 1 d D U . . .
N2 N 0.8480(2) 0.75142(17) 0.76825(15) 0.0247(4) Uani 1 1 d D . . . .
H2 H 0.957(2) 0.7988(19) 0.750(2) 0.037 Uiso 1 1 d D U . . .
N3 N 0.9238(2) 0.67416(15) 1.04845(14) 0.0213(4) Uani 1 1 d . . . . .
C7 C 1.1176(3) 0.8498(2) 0.42086(18) 0.0273(5) Uani 1 1 d . . . . .
C13 C 0.9760(3) 0.76529(18) 0.98006(17) 0.0208(4) Uani 1 1 d . . . . .
C14 C 1.1663(3) 0.83089(19) 0.98482(18) 0.0217(4) Uani 1 1 d . . . . .
C2 C 0.9427(3) 0.7811(2) 0.45452(18) 0.0261(5) Uani 1 1 d . . . . .
C17 C 1.0626(3) 0.64769(19) 1.11914(18) 0.0225(4) Uani 1 1 d . . . . .
C16 C 1.2537(3) 0.71124(19) 1.12220(18) 0.0238(5) Uani 1 1 d . . . . .
H16 H 1.3456 0.6894 1.1690 0.029 Uiso 1 1 calc R U . . .
C15 C 1.3188(3) 0.80854(19) 1.05794(18) 0.0234(5) Uani 1 1 d . . . . .
C12 C 0.8261(3) 0.7921(2) 0.89614(18) 0.0241(5) Uani 1 1 d . . . . .
H12A H 0.6979 0.7443 0.9067 0.029 Uiso 1 1 calc R U . . .
H12B H 0.8398 0.8856 0.9180 0.029 Uiso 1 1 calc R U . . .
C19 C 0.7168(3) 0.6106(2) 1.0463(2) 0.0295(5) Uani 1 1 d . . . . .
H19A H 0.7025 0.5531 1.1002 0.044 Uiso 1 1 calc R U . . .
H19B H 0.6566 0.5602 0.9642 0.044 Uiso 1 1 calc R U . . .
H19C H 0.6564 0.6771 1.0729 0.044 Uiso 1 1 calc R U . . .
C1 C 0.9535(3) 0.7025(2) 0.53785(18) 0.0284(5) Uani 1 1 d . . . . .
C10 C 1.1269(3) 0.6946(2) 0.5860(2) 0.0357(6) Uani 1 1 d . . . . .
H10 H 1.1307 0.6422 0.6403 0.043 Uiso 1 1 calc R U . . .
C8 C 1.2942(3) 0.8392(2) 0.4731(2) 0.0381(6) Uani 1 1 d . . . . .
H8 H 1.4089 0.8840 0.4515 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7657(3) 0.8663(2) 0.3187(2) 0.0362(6) Uani 1 1 d . . . . .
H4 H 0.6493 0.8735 0.2847 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7658(3) 0.7927(2) 0.40193(19) 0.0301(5) Uani 1 1 d . . . . .
H3 H 0.6503 0.7503 0.4242 0.036 Uiso 1 1 calc R U . . .
C6 C 1.1086(4) 0.9242(2) 0.3343(2) 0.0371(6) Uani 1 1 d . . . . .
H6 H 1.2220 0.9693 0.3116 0.045 Uiso 1 1 calc R U . . .
C9 C 1.2995(3) 0.7644(2) 0.5546(2) 0.0420(6) Uani 1 1 d . . . . .
H9 H 1.4172 0.7596 0.5893 0.050 Uiso 1 1 calc R U . . .
C18 C 1.0033(3) 0.5503(2) 1.19417(19) 0.0278(5) Uani 1 1 d . . . . .
H18A H 0.9301 0.5818 1.2531 0.042 Uiso 1 1 calc R U . . .
H18B H 1.1164 0.5401 1.2363 0.042 Uiso 1 1 calc R U . . .
H18C H 0.9255 0.4667 1.1412 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9368(4) 0.9308(2) 0.2836(2) 0.0401(6) Uani 1 1 d . . . . .
H5 H 0.9332 0.9786 0.2251 0.048 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 C11 1.6934(19) . ?
C11 N2 1.333(3) . ?
C11 N1 1.350(3) . ?
O1 C15 1.268(2) . ?
O2 C14 1.359(2) . ?
O2 H7 0.926(10) . ?
N1 C1 1.437(2) . ?
N1 H1 0.891(10) . ?
N2 C12 1.457(2) . ?
N2 H2 0.892(10) . ?
N3 C17 1.364(3) . ?
N3 C13 1.385(2) . ?
N3 C19 1.474(2) . ?
C7 C6 1.411(3) . ?
C7 C8 1.413(3) . ?
C7 C2 1.424(3) . ?
C13 C14 1.366(3) . ?
C13 C12 1.512(3) . ?
C14 C15 1.432(3) . ?
C2 C1 1.418(3) . ?
C2 C3 1.420(3) . ?
C17 C16 1.369(3) . ?
C17 C18 1.499(3) . ?
C16 C15 1.417(3) . ?
C16 H16 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1 C10 1.364(3) . ?
C10 C9 1.403(3) . ?
C10 H10 0.9300 . ?
C8 C9 1.364(3) . ?
C8 H8 0.9300 . ?
C4 C3 1.366(3) . ?
C4 C5 1.396(3) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C6 C5 1.357(3) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 H5 0.9300 . ?

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
N2 C11 N1 116.48(17) . . ?
N2 C11 S1 123.69(15) . . ?
N1 C11 S1 119.84(15) . . ?
C14 O2 H7 111.8(14) . . ?
C11 N1 C1 125.23(17) . . ?
C11 N1 H1 115.9(15) . . ?
C1 N1 H1 118.5(15) . . ?
C11 N2 C12 126.44(16) . . ?
C11 N2 H2 119.3(14) . . ?
C12 N2 H2 114.2(15) . . ?
C17 N3 C13 120.09(15) . . ?
C17 N3 C19 121.20(16) . . ?
C13 N3 C19 118.67(16) . . ?
C6 C7 C8 122.0(2) . . ?
C6 C7 C2 118.8(2) . . ?
C8 C7 C2 119.12(19) . . ?
C14 C13 N3 120.21(17) . . ?
C14 C13 C12 118.39(17) . . ?
N3 C13 C12 121.38(16) . . ?
O2 C14 C13 117.19(17) . . ?
O2 C14 C15 120.32(16) . . ?
C13 C14 C15 122.47(17) . . ?
C1 C2 C3 123.11(18) . . ?
C1 C2 C7 118.13(19) . . ?
C3 C2 C7 118.76(19) . . ?
N3 C17 C16 119.88(17) . . ?
N3 C17 C18 119.35(17) . . ?
C16 C17 C18 120.76(18) . . ?
C17 C16 C15 123.50(19) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
O1 C15 C16 124.84(18) . . ?
O1 C15 C14 121.36(17) . . ?
C16 C15 C14 113.80(17) . . ?
N2 C12 C13 110.84(16) . . ?
N2 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C1 C2 120.94(18) . . ?
C10 C1 N1 120.43(19) . . ?
C2 C1 N1 118.62(18) . . ?
C1 C10 C9 120.9(2) . . ?
C1 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C6 C7 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?

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
N2 C11 N1 C1 2.0(3) . . . . ?
S1 C11 N1 C1 -177.98(16) . . . . ?
N1 C11 N2 C12 -178.60(18) . . . . ?
S1 C11 N2 C12 1.4(3) . . . . ?
C17 N3 C13 C14 -1.2(3) . . . . ?
C19 N3 C13 C14 176.70(18) . . . . ?
C17 N3 C13 C12 177.05(17) . . . . ?
C19 N3 C13 C12 -5.0(3) . . . . ?
N3 C13 C14 O2 178.99(16) . . . . ?
C12 C13 C14 O2 0.6(3) . . . . ?
N3 C13 C14 C15 0.7(3) . . . . ?
C12 C13 C14 C15 -177.63(18) . . . . ?
C6 C7 C2 C1 177.49(19) . . . . ?
C8 C7 C2 C1 -1.2(3) . . . . ?
C6 C7 C2 C3 -1.5(3) . . . . ?
C8 C7 C2 C3 179.76(19) . . . . ?
C13 N3 C17 C16 -0.1(3) . . . . ?
C19 N3 C17 C16 -178.00(18) . . . . ?
C13 N3 C17 C18 179.02(17) . . . . ?
C19 N3 C17 C18 1.1(3) . . . . ?
N3 C17 C16 C15 2.1(3) . . . . ?
C18 C17 C16 C15 -177.04(19) . . . . ?
C17 C16 C15 O1 177.76(19) . . . . ?
C17 C16 C15 C14 -2.5(3) . . . . ?
O2 C14 C15 O1 2.6(3) . . . . ?
C13 C14 C15 O1 -179.17(19) . . . . ?
O2 C14 C15 C16 -177.16(17) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C11 N2 C12 C13 111.3(2) . . . . ?
C14 C13 C12 N2 63.5(2) . . . . ?
N3 C13 C12 N2 -114.82(19) . . . . ?
C3 C2 C1 C10 -180.0(2) . . . . ?
C7 C2 C1 C10 1.1(3) . . . . ?
C3 C2 C1 N1 1.2(3) . . . . ?
C7 C2 C1 N1 -177.81(18) . . . . ?
C11 N1 C1 C10 67.2(3) . . . . ?
C11 N1 C1 C2 -113.9(2) . . . . ?
C2 C1 C10 C9 0.2(3) . . . . ?
N1 C1 C10 C9 179.0(2) . . . . ?
C6 C7 C8 C9 -178.5(2) . . . . ?
C2 C7 C8 C9 0.1(3) . . . . ?
C5 C4 C3 C2 0.1(3) . . . . ?
C1 C2 C3 C4 -177.5(2) . . . . ?
C7 C2 C3 C4 1.5(3) . . . . ?
C8 C7 C6 C5 178.7(2) . . . . ?
C2 C7 C6 C5 0.0(3) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
C1 C10 C9 C8 -1.3(4) . . . . ?
C7 C6 C5 C4 1.5(3) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?

_refine_diff_density_max         0.199
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.043

