# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1508773'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H43 Cl N O6 S2'
_chemical_formula_weight         913.47

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.6875(19)
_cell_length_b                   12.3025(6)
_cell_length_c                   24.4541(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.4230(10)
_cell_angle_gamma                90.00
_cell_volume                     8874.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    14289
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3816
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9544
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            55728
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.54
_reflns_number_total             10185
_reflns_number_gt                9058
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0713P)²+18.5365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10185
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1429
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.236415(16) 0.06447(4) 0.018951(19) 0.02313(11) Uani 1 1 d . . .
S2 S 0.171917(14) 0.28090(4) 0.137196(19) 0.02019(11) Uani 1 1 d . . .
O1 O 0.25607(5) 0.12463(12) -0.01654(6) 0.0287(3) Uani 1 1 d . . .
O2 O 0.22388(5) -0.04687(12) 0.00380(7) 0.0325(3) Uani 1 1 d . . .
O3 O 0.21495(5) 0.29858(12) 0.13100(6) 0.0271(3) Uani 1 1 d . . .
O4 O 0.14580(5) 0.37439(11) 0.14121(6) 0.0263(3) Uani 1 1 d . . .
O5 O 0.05334(5) 0.36553(13) 0.16891(6) 0.0331(3) Uani 1 1 d . . .
O6 O 0.08257(5) 0.06349(13) -0.04623(6) 0.0325(3) Uani 1 1 d . . .
N1 N 0.10709(5) 0.03417(13) 0.08486(7) 0.0243(3) Uani 1 1 d . . .
C1 C 0.06849(8) -0.03747(18) 0.07729(11) 0.0347(5) Uani 1 1 d . . .
H1A H 0.0794 -0.1122 0.0897 0.042 Uiso 1 1 calc R . .
H1B H 0.0484 -0.0396 0.0354 0.042 Uiso 1 1 calc R . .
C2 C 0.04250(7) 0.00471(18) 0.11402(10) 0.0332(5) Uani 1 1 d . . .
H2A H 0.0626 0.0056 0.1559 0.040 Uiso 1 1 calc R . .
H2B H 0.0167 -0.0444 0.1097 0.040 Uiso 1 1 calc R . .
C3 C 0.02487(7) 0.11869(17) 0.09493(10) 0.0295(4) Uani 1 1 d . . .
H3A H -0.0027 0.1142 0.0589 0.035 Uiso 1 1 calc R . .
H3B H 0.0162 0.1527 0.1260 0.035 Uiso 1 1 calc R . .
C4 C 0.05969(6) 0.18955(16) 0.08308(8) 0.0249(4) Uani 1 1 d . . .
C5 C 0.09797(6) 0.14594(15) 0.08111(7) 0.0197(3) Uani 1 1 d . . .
C6 C 0.13808(6) 0.20067(15) 0.07393(8) 0.0203(3) Uani 1 1 d . . .
H6 H 0.1273 0.2484 0.0384 0.024 Uiso 1 1 calc R . .
C7 C 0.16746(6) 0.10751(14) 0.06387(7) 0.0180(3) Uani 1 1 d . . .
H7 H 0.1930 0.0941 0.1020 0.022 Uiso 1 1 calc R . .
C8 C 0.13541(6) 0.00741(14) 0.05119(8) 0.0206(3) Uani 1 1 d . . .
C9 C 0.15842(7) -0.10179(16) 0.06809(9) 0.0263(4) Uani 1 1 d . . .
C10 C 0.18627(8) -0.14216(18) 0.12073(10) 0.0362(5) Uani 1 1 d . . .
H10 H 0.1933 -0.1004 0.1556 0.043 Uiso 1 1 calc R . .
C11 C 0.20485(9) -0.2492(2) 0.12249(13) 0.0482(6) Uani 1 1 d . . .
H11 H 0.2242 -0.2778 0.1591 0.058 Uiso 1 1 calc R . .
C12 C 0.19557(9) -0.3106(2) 0.07351(14) 0.0499(7) Uani 1 1 d . . .
H12 H 0.2091 -0.3803 0.0763 0.060 Uiso 1 1 calc R . .
C13 C 0.16566(8) -0.27180(18) 0.01777(12) 0.0381(5) Uani 1 1 d . . .
C14 C 0.15219(9) -0.32508(19) -0.03584(13) 0.0444(6) Uani 1 1 d . . .
H14 H 0.1644 -0.3949 -0.0378 0.053 Uiso 1 1 calc R . .
C15 C 0.12116(9) -0.2789(2) -0.08710(12) 0.0429(6) Uani 1 1 d . . .
C16 C 0.10581(11) -0.3374(3) -0.14156(14) 0.0574(9) Uani 1 1 d . . .
H16 H 0.1170 -0.4086 -0.1428 0.069 Uiso 1 1 calc R . .
C17 C 0.07596(11) -0.2938(3) -0.19077(14) 0.0642(10) Uani 1 1 d . . .
H17 H 0.0660 -0.3351 -0.2260 0.077 Uiso 1 1 calc R . .
C18 C 0.05896(9) -0.1871(3) -0.19110(12) 0.0587(9) Uani 1 1 d . . .
H18 H 0.0385 -0.1570 -0.2267 0.070 Uiso 1 1 calc R . .
C19 C 0.07201(7) -0.1269(3) -0.14018(10) 0.0431(6) Uani 1 1 d . . .
H19 H 0.0604 -0.0555 -0.1406 0.052 Uiso 1 1 calc R . .
C20 C 0.10270(7) -0.1715(2) -0.08723(10) 0.0336(5) Uani 1 1 d . . .
C21 C 0.11713(6) -0.11671(17) -0.03292(9) 0.0269(4) Uani 1 1 d . . .
C22 C 0.14716(7) -0.16654(16) 0.01722(10) 0.0283(4) Uani 1 1 d . . .
C23 C 0.10733(6) -0.00712(16) -0.01623(8) 0.0238(4) Uani 1 1 d . . .
C C 0.18824(6) 0.14088(15) 0.01862(7) 0.0211(3) Uani 1 1 d . . .
H0A H 0.1972 0.2183 0.0252 0.025 Uiso 1 1 calc R . .
H0B H 0.1644 0.1352 -0.0210 0.025 Uiso 1 1 calc R . .
C25 C 0.27399(6) 0.06950(17) 0.09285(8) 0.0253(4) Uani 1 1 d . . .
C26 C 0.28502(7) -0.02606(19) 0.12562(10) 0.0326(4) Uani 1 1 d . . .
H26 H 0.2728 -0.0938 0.1085 0.039 Uiso 1 1 calc R . .
C27 C 0.31441(8) -0.0201(2) 0.18408(10) 0.0386(5) Uani 1 1 d . . .
H27 H 0.3226 -0.0849 0.2067 0.046 Uiso 1 1 calc R . .
C28 C 0.33192(7) 0.0784(2) 0.20980(9) 0.0373(5) Uani 1 1 d . . .
C29 C 0.31977(7) 0.1731(2) 0.17623(9) 0.0327(5) Uani 1 1 d . . .
H29 H 0.3313 0.2412 0.1937 0.039 Uiso 1 1 calc R . .
C30 C 0.29107(6) 0.16933(18) 0.11752(8) 0.0262(4) Uani 1 1 d . . .
H30 H 0.2833 0.2339 0.0947 0.031 Uiso 1 1 calc R . .
C31 C 0.36367(9) 0.0847(3) 0.27332(11) 0.0562(8) Uani 1 1 d . . .
H31A H 0.3687 0.1610 0.2854 0.084 Uiso 1 1 d R . .
H31B H 0.3927 0.0507 0.2776 0.084 Uiso 1 1 d R . .
H31C H 0.3502 0.0465 0.2981 0.084 Uiso 1 1 d R . .
C32 C 0.18056(6) 0.19717(15) 0.19860(8) 0.0214(3) Uani 1 1 d . . .
C33 C 0.21834(6) 0.12872(16) 0.21855(8) 0.0237(4) Uani 1 1 d . . .
H33 H 0.2397 0.1283 0.1996 0.028 Uiso 1 1 calc R . .
C34 C 0.22433(6) 0.06106(16) 0.26648(8) 0.0259(4) Uani 1 1 d . . .
H34 H 0.2497 0.0137 0.2798 0.031 Uiso 1 1 calc R . .
C35 C 0.19357(7) 0.06196(16) 0.29505(8) 0.0267(4) Uani 1 1 d . . .
C36 C 0.15609(7) 0.13153(18) 0.27398(9) 0.0305(4) Uani 1 1 d . . .
H36 H 0.1349 0.1327 0.2932 0.037 Uiso 1 1 calc R . .
C37 C 0.14894(7) 0.19868(16) 0.22594(9) 0.0267(4) Uani 1 1 d . . .
H37 H 0.1231 0.2446 0.2120 0.032 Uiso 1 1 calc R . .
C38 C 0.20027(8) -0.0083(2) 0.34804(10) 0.0366(5) Uani 1 1 d . . .
H38A H 0.2249 -0.0600 0.3529 0.055 Uiso 1 1 calc R . .
H38B H 0.1722 -0.0481 0.3426 0.055 Uiso 1 1 calc R . .
H38C H 0.2080 0.0376 0.3831 0.055 Uiso 1 1 calc R . .
C39 C 0.04728(6) 0.30725(16) 0.07033(8) 0.0230(4) Uani 1 1 d . . .
H39 H 0.0738 0.3463 0.0667 0.028 Uiso 1 1 calc R . .
C40 C 0.00664(6) 0.32342(16) 0.01369(8) 0.0249(4) Uani 1 1 d . . .
C41 C -0.00342(7) 0.28619(17) -0.04228(9) 0.0300(4) Uani 1 1 d . . .
H41 H 0.0168 0.2390 -0.0516 0.036 Uiso 1 1 calc R . .
C42 C -0.04551(8) 0.32031(18) -0.08698(9) 0.0327(5) Uani 1 1 d . . .
H42 H -0.0526 0.2944 -0.1259 0.039 Uiso 1 1 calc R . .
C43 C -0.07541(7) 0.38758(19) -0.07596(9) 0.0333(5) Uani 1 1 d . . .
H43 H -0.1028 0.4075 -0.1068 0.040 Uiso 1 1 calc R . .
C44 C -0.06582(7) 0.42821(17) -0.01827(9) 0.0291(4) Uani 1 1 d . . .
C45 C -0.09209(7) 0.49979(17) 0.00062(10) 0.0311(4) Uani 1 1 d . . .
H45 H -0.1204 0.5238 -0.0268 0.037 Uiso 1 1 calc R . .
C46 C -0.07794(7) 0.53691(17) 0.05857(10) 0.0311(4) Uani 1 1 d . . .
C47 C -0.10445(8) 0.61409(19) 0.07635(12) 0.0391(5) Uani 1 1 d . . .
H47 H -0.1323 0.6398 0.0485 0.047 Uiso 1 1 calc R . .
C48 C -0.09015(9) 0.6506(2) 0.13250(13) 0.0455(6) Uani 1 1 d . . .
H48 H -0.1076 0.7035 0.1431 0.055 Uiso 1 1 calc R . .
C49 C -0.04962(9) 0.6114(2) 0.17569(12) 0.0419(5) Uani 1 1 d . . .
H49 H -0.0405 0.6371 0.2149 0.050 Uiso 1 1 calc R . .
C50 C -0.02361(8) 0.53697(19) 0.16121(10) 0.0337(4) Uani 1 1 d . . .
H50 H 0.0033 0.5105 0.1906 0.040 Uiso 1 1 calc R . .
C51 C -0.03635(7) 0.49864(16) 0.10259(9) 0.0276(4) Uani 1 1 d . . .
C52 C -0.01056(6) 0.42484(16) 0.08383(8) 0.0242(4) Uani 1 1 d . . .
C53 C -0.02436(6) 0.39326(16) 0.02534(8) 0.0247(4) Uani 1 1 d . . .
C54 C 0.03261(6) 0.36773(16) 0.11632(8) 0.0238(4) Uani 1 1 d . . .
Cl1 Cl 0.06981(4) 0.87147(10) 0.25811(6) 0.0948(4) Uani 1 1 d . . .
C55 C 0.00926(17) 0.8754(3) 0.2276(2) 0.0855(12) Uani 1 1 d . . .
H55A H -0.0007 0.9416 0.2032 0.103 Uiso 1 1 calc R . .
H55B H -0.0022 0.8114 0.2018 0.103 Uiso 1 1 calc R . .


_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 1.4366(16) . ?
S1 O1 1.4436(14) . ?
S1 C25 1.765(2) . ?
S1 C 1.7902(18) . ?
S2 O4 1.4412(14) . ?
S2 O3 1.4423(13) . ?
S2 C32 1.7578(19) . ?
S2 C6 1.8181(18) . ?
O5 C54 1.212(2) . ?
O6 C23 1.220(2) . ?
N1 C5 1.401(2) . ?
N1 C8 1.460(2) . ?
N1 C1 1.463(2) . ?
C1 C2 1.515(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.518(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.343(3) . ?
C4 C39 1.503(3) . ?
C5 C6 1.504(2) . ?
C6 C7 1.552(2) . ?
C6 H6 1.0000 . ?
C7 C 1.536(2) . ?
C7 C8 1.554(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.512(3) . ?
C8 C23 1.572(2) . ?
C9 C10 1.361(3) . ?
C9 C22 1.409(3) . ?
C10 C11 1.437(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.354(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.429(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 C22 1.419(3) . ?
C14 C15 1.400(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.433(3) . ?
C15 C20 1.445(4) . ?
C16 C17 1.341(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.416(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.408(3) . ?
C21 C22 1.390(3) . ?
C21 C23 1.474(3) . ?
C H0A 0.9900 . ?
C H0B 0.9900 . ?
C25 C30 1.388(3) . ?
C25 C26 1.394(3) . ?
C26 C27 1.394(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(3) . ?
C28 C31 1.513(3) . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.393(2) . ?
C32 C33 1.398(3) . ?
C33 C34 1.393(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(3) . ?
C35 C38 1.507(3) . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.521(3) . ?
C39 C54 1.555(3) . ?
C39 H39 1.0000 . ?
C40 C41 1.366(3) . ?
C40 C53 1.410(3) . ?
C41 C42 1.444(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.357(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.421(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.401(3) . ?
C44 C53 1.423(3) . ?
C45 C46 1.398(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.436(3) . ?
C46 C51 1.443(3) . ?
C47 C48 1.356(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.417(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.362(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.420(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.406(3) . ?
C52 C53 1.390(3) . ?
C52 C54 1.484(3) . ?
Cl1 C55 1.787(5) . ?
C55 C55 1.421(7) 2 ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

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 118.24(9) . . ?
O2 S1 C25 108.49(10) . . ?
O1 S1 C25 108.64(9) . . ?
O2 S1 C 110.16(9) . . ?
O1 S1 C 106.41(9) . . ?
C25 S1 C 103.98(9) . . ?
O4 S2 O3 118.38(9) . . ?
O4 S2 C32 108.89(8) . . ?
O3 S2 C32 108.65(9) . . ?
O4 S2 C6 108.44(8) . . ?
O3 S2 C6 106.19(8) . . ?
C32 S2 C6 105.56(8) . . ?
C5 N1 C8 109.82(14) . . ?
C5 N1 C1 116.10(16) . . ?
C8 N1 C1 116.76(16) . . ?
N1 C1 C2 109.20(17) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 C3 110.66(18) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 112.22(16) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C39 123.27(17) . . ?
C5 C4 C3 120.49(18) . . ?
C39 C4 C3 116.13(16) . . ?
C4 C5 N1 123.85(16) . . ?
C4 C5 C6 129.65(17) . . ?
N1 C5 C6 106.50(15) . . ?
C5 C6 C7 105.62(14) . . ?
C5 C6 S2 113.86(12) . . ?
C7 C6 S2 109.53(12) . . ?
C5 C6 H6 109.2 . . ?
C7 C6 H6 109.2 . . ?
S2 C6 H6 109.2 . . ?
C C7 C6 110.90(14) . . ?
C C7 C8 119.28(14) . . ?
C6 C7 C8 103.35(13) . . ?
C C7 H7 107.6 . . ?
C6 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
N1 C8 C9 112.36(15) . . ?
N1 C8 C7 101.56(14) . . ?
C9 C8 C7 115.78(15) . . ?
N1 C8 C23 112.84(15) . . ?
C9 C8 C23 102.55(15) . . ?
C7 C8 C23 112.20(14) . . ?
C10 C9 C22 119.76(19) . . ?
C10 C9 C8 131.60(19) . . ?
C22 C9 C8 108.64(17) . . ?
C9 C10 C11 118.7(2) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 122.0(2) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C22 116.0(2) . . ?
C14 C13 C12 127.7(2) . . ?
C22 C13 C12 116.2(2) . . ?
C13 C14 C15 121.9(2) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 C20 121.6(2) . . ?
C16 C15 C20 117.2(3) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 121.1(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 123.7(2) . . ?
C21 C20 C15 116.3(2) . . ?
C19 C20 C15 119.9(2) . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 C23 107.73(17) . . ?
C20 C21 C23 132.1(2) . . ?
C21 C22 C9 113.61(18) . . ?
C21 C22 C13 123.9(2) . . ?
C9 C22 C13 122.5(2) . . ?
O6 C23 C21 129.71(18) . . ?
O6 C23 C8 122.91(17) . . ?
C21 C23 C8 107.38(16) . . ?
C7 C S1 116.46(12) . . ?
C7 C H0A 108.2 . . ?
S1 C H0A 108.2 . . ?
C7 C H0B 108.2 . . ?
S1 C H0B 108.2 . . ?
H0A C H0B 107.3 . . ?
C30 C25 C26 121.36(19) . . ?
C30 C25 S1 119.09(14) . . ?
C26 C25 S1 119.53(17) . . ?
C25 C26 C27 118.6(2) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C28 C27 C26 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.0(2) . . ?
C27 C28 C31 121.2(2) . . ?
C29 C28 C31 119.9(2) . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C25 C30 C29 118.83(19) . . ?
C25 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 120.99(17) . . ?
C37 C32 S2 119.15(14) . . ?
C33 C32 S2 119.84(14) . . ?
C34 C33 C32 119.35(17) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 120.83(18) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 118.40(18) . . ?
C34 C35 C38 121.52(18) . . ?
C36 C35 C38 120.07(18) . . ?
C37 C36 C35 122.02(18) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C32 118.40(18) . . ?
C36 C37 H37 120.8 . . ?
C32 C37 H37 120.8 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C4 C39 C40 112.66(16) . . ?
C4 C39 C54 115.83(16) . . ?
C40 C39 C54 102.64(15) . . ?
C4 C39 H39 108.5 . . ?
C40 C39 H39 108.5 . . ?
C54 C39 H39 108.5 . . ?
C41 C40 C53 118.81(18) . . ?
C41 C40 C39 132.75(19) . . ?
C53 C40 C39 108.43(16) . . ?
C40 C41 C42 118.3(2) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
C43 C42 C41 123.07(19) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C42 C43 C44 120.00(19) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 127.67(19) . . ?
C45 C44 C53 116.10(19) . . ?
C43 C44 C53 116.2(2) . . ?
C46 C45 C44 122.04(18) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C45 C46 C47 121.1(2) . . ?
C45 C46 C51 121.16(19) . . ?
C47 C46 C51 117.7(2) . . ?
C48 C47 C46 120.6(2) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 121.3(2) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C50 C49 C48 120.3(2) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 120.6(2) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 123.98(19) . . ?
C52 C51 C46 116.66(19) . . ?
C50 C51 C46 119.36(19) . . ?
C53 C52 C51 120.96(18) . . ?
C53 C52 C54 107.50(17) . . ?
C51 C52 C54 131.53(18) . . ?
C52 C53 C40 113.44(17) . . ?
C52 C53 C44 122.97(19) . . ?
C40 C53 C44 123.59(19) . . ?
O5 C54 C52 127.95(18) . . ?
O5 C54 C39 124.59(17) . . ?
C52 C54 C39 107.45(15) . . ?
C55 C55 Cl1 111.1(5) 2 . ?
C55 C55 H55A 109.4 2 . ?
Cl1 C55 H55A 109.4 . . ?
C55 C55 H55B 109.4 2 . ?
Cl1 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?

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
C5 N1 C1 C2 -46.3(2) . . . . ?
C8 N1 C1 C2 -178.36(17) . . . . ?
N1 C1 C2 C3 60.4(2) . . . . ?
C1 C2 C3 C4 -42.2(2) . . . . ?
C2 C3 C4 C5 10.0(3) . . . . ?
C2 C3 C4 C39 -173.55(17) . . . . ?
C39 C4 C5 N1 -170.84(17) . . . . ?
C3 C4 C5 N1 5.3(3) . . . . ?
C39 C4 C5 C6 8.1(3) . . . . ?
C3 C4 C5 C6 -175.74(18) . . . . ?
C8 N1 C5 C4 149.12(18) . . . . ?
C1 N1 C5 C4 13.9(3) . . . . ?
C8 N1 C5 C6 -30.04(19) . . . . ?
C1 N1 C5 C6 -165.24(16) . . . . ?
C4 C5 C6 C7 -170.19(18) . . . . ?
N1 C5 C6 C7 8.91(18) . . . . ?
C4 C5 C6 S2 69.6(2) . . . . ?
N1 C5 C6 S2 -111.31(14) . . . . ?
O4 S2 C6 C5 -69.10(15) . . . . ?
O3 S2 C6 C5 162.69(13) . . . . ?
C32 S2 C6 C5 47.45(15) . . . . ?
O4 S2 C6 C7 172.90(11) . . . . ?
O3 S2 C6 C7 44.69(14) . . . . ?
C32 S2 C6 C7 -70.55(13) . . . . ?
C5 C6 C7 C 142.17(14) . . . . ?
S2 C6 C7 C -94.81(14) . . . . ?
C5 C6 C7 C8 13.22(17) . . . . ?
S2 C6 C7 C8 136.24(12) . . . . ?
C5 N1 C8 C9 162.11(15) . . . . ?
C1 N1 C8 C9 -63.0(2) . . . . ?
C5 N1 C8 C7 37.77(18) . . . . ?
C1 N1 C8 C7 172.64(16) . . . . ?
C5 N1 C8 C23 -82.53(18) . . . . ?
C1 N1 C8 C23 52.3(2) . . . . ?
C C7 C8 N1 -153.04(15) . . . . ?
C6 C7 C8 N1 -29.44(16) . . . . ?
C C7 C8 C9 85.0(2) . . . . ?
C6 C7 C8 C9 -151.45(15) . . . . ?
C C7 C8 C23 -32.3(2) . . . . ?
C6 C7 C8 C23 91.31(16) . . . . ?
N1 C8 C9 C10 -56.3(3) . . . . ?
C7 C8 C9 C10 59.8(3) . . . . ?
C23 C8 C9 C10 -177.7(2) . . . . ?
N1 C8 C9 C22 124.32(17) . . . . ?
C7 C8 C9 C22 -119.62(17) . . . . ?
C23 C8 C9 C22 2.89(19) . . . . ?
C22 C9 C10 C11 2.3(3) . . . . ?
C8 C9 C10 C11 -177.1(2) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C11 C12 C13 C14 -178.8(2) . . . . ?
C11 C12 C13 C22 0.6(4) . . . . ?
C22 C13 C14 C15 -1.8(3) . . . . ?
C12 C13 C14 C15 177.6(2) . . . . ?
C13 C14 C15 C16 -176.8(2) . . . . ?
C13 C14 C15 C20 2.2(3) . . . . ?
C14 C15 C16 C17 179.7(2) . . . . ?
C20 C15 C16 C17 0.7(3) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 -178.6(2) . . . . ?
C18 C19 C20 C15 1.6(3) . . . . ?
C14 C15 C20 C21 -0.9(3) . . . . ?
C16 C15 C20 C21 178.11(19) . . . . ?
C14 C15 C20 C19 178.9(2) . . . . ?
C16 C15 C20 C19 -2.1(3) . . . . ?
C19 C20 C21 C22 179.55(19) . . . . ?
C15 C20 C21 C22 -0.7(3) . . . . ?
C19 C20 C21 C23 -2.2(3) . . . . ?
C15 C20 C21 C23 177.56(19) . . . . ?
C20 C21 C22 C9 -179.98(17) . . . . ?
C23 C21 C22 C9 1.4(2) . . . . ?
C20 C21 C22 C13 1.1(3) . . . . ?
C23 C21 C22 C13 -177.56(18) . . . . ?
C10 C9 C22 C21 177.67(19) . . . . ?
C8 C9 C22 C21 -2.8(2) . . . . ?
C10 C9 C22 C13 -3.3(3) . . . . ?
C8 C9 C22 C13 176.13(18) . . . . ?
C14 C13 C22 C21 0.2(3) . . . . ?
C12 C13 C22 C21 -179.2(2) . . . . ?
C14 C13 C22 C9 -178.7(2) . . . . ?
C12 C13 C22 C9 1.9(3) . . . . ?
C22 C21 C23 O6 -179.3(2) . . . . ?
C20 C21 C23 O6 2.3(4) . . . . ?
C22 C21 C23 C8 0.6(2) . . . . ?
C20 C21 C23 C8 -177.83(19) . . . . ?
N1 C8 C23 O6 56.7(2) . . . . ?
C9 C8 C23 O6 177.80(18) . . . . ?
C7 C8 C23 O6 -57.3(2) . . . . ?
N1 C8 C23 C21 -123.19(16) . . . . ?
C9 C8 C23 C21 -2.08(18) . . . . ?
C7 C8 C23 C21 122.81(16) . . . . ?
C6 C7 C S1 160.44(12) . . . . ?
C8 C7 C S1 -79.73(18) . . . . ?
O2 S1 C C7 63.61(15) . . . . ?
O1 S1 C C7 -167.08(13) . . . . ?
C25 S1 C C7 -52.46(15) . . . . ?
O2 S1 C25 C30 179.66(14) . . . . ?
O1 S1 C25 C30 49.93(17) . . . . ?
C S1 C25 C30 -63.10(17) . . . . ?
O2 S1 C25 C26 -1.93(18) . . . . ?
O1 S1 C25 C26 -131.66(16) . . . . ?
C S1 C25 C26 115.31(16) . . . . ?
C30 C25 C26 C27 -1.0(3) . . . . ?
S1 C25 C26 C27 -179.36(16) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C26 C27 C28 C31 179.8(2) . . . . ?
C27 C28 C29 C30 -1.0(3) . . . . ?
C31 C28 C29 C30 179.2(2) . . . . ?
C26 C25 C30 C29 0.0(3) . . . . ?
S1 C25 C30 C29 178.37(15) . . . . ?
C28 C29 C30 C25 1.0(3) . . . . ?
O4 S2 C32 C37 27.55(18) . . . . ?
O3 S2 C32 C37 157.76(15) . . . . ?
C6 S2 C32 C37 -88.70(17) . . . . ?
O4 S2 C32 C33 -153.74(15) . . . . ?
O3 S2 C32 C33 -23.53(18) . . . . ?
C6 S2 C32 C33 90.02(16) . . . . ?
C37 C32 C33 C34 0.0(3) . . . . ?
S2 C32 C33 C34 -178.66(14) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C33 C34 C35 C36 0.8(3) . . . . ?
C33 C34 C35 C38 -178.18(19) . . . . ?
C34 C35 C36 C37 0.0(3) . . . . ?
C38 C35 C36 C37 179.0(2) . . . . ?
C35 C36 C37 C32 -0.8(3) . . . . ?
C33 C32 C37 C36 0.8(3) . . . . ?
S2 C32 C37 C36 179.48(16) . . . . ?
C5 C4 C39 C40 111.6(2) . . . . ?
C3 C4 C39 C40 -64.7(2) . . . . ?
C5 C4 C39 C54 -130.68(19) . . . . ?
C3 C4 C39 C54 53.0(2) . . . . ?
C4 C39 C40 C41 -50.7(3) . . . . ?
C54 C39 C40 C41 -176.0(2) . . . . ?
C4 C39 C40 C53 130.79(17) . . . . ?
C54 C39 C40 C53 5.5(2) . . . . ?
C53 C40 C41 C42 0.0(3) . . . . ?
C39 C40 C41 C42 -178.37(19) . . . . ?
C40 C41 C42 C43 0.1(3) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C42 C43 C44 C45 178.4(2) . . . . ?
C42 C43 C44 C53 -0.6(3) . . . . ?
C43 C44 C45 C46 -177.6(2) . . . . ?
C53 C44 C45 C46 1.5(3) . . . . ?
C44 C45 C46 C47 177.2(2) . . . . ?
C44 C45 C46 C51 -3.2(3) . . . . ?
C45 C46 C47 C48 -179.2(2) . . . . ?
C51 C46 C47 C48 1.1(3) . . . . ?
C46 C47 C48 C49 -2.2(4) . . . . ?
C47 C48 C49 C50 1.2(4) . . . . ?
C48 C49 C50 C51 0.8(4) . . . . ?
C49 C50 C51 C52 177.8(2) . . . . ?
C49 C50 C51 C46 -1.8(3) . . . . ?
C45 C46 C51 C52 1.6(3) . . . . ?
C47 C46 C51 C52 -178.75(18) . . . . ?
C45 C46 C51 C50 -178.89(19) . . . . ?
C47 C46 C51 C50 0.8(3) . . . . ?
C50 C51 C52 C53 -178.00(19) . . . . ?
C46 C51 C52 C53 1.5(3) . . . . ?
C50 C51 C52 C54 1.9(3) . . . . ?
C46 C51 C52 C54 -178.53(19) . . . . ?
C51 C52 C53 C40 176.87(17) . . . . ?
C54 C52 C53 C40 -3.1(2) . . . . ?
C51 C52 C53 C44 -3.2(3) . . . . ?
C54 C52 C53 C44 176.82(17) . . . . ?
C41 C40 C53 C52 179.49(18) . . . . ?
C39 C40 C53 C52 -1.8(2) . . . . ?
C41 C40 C53 C44 -0.4(3) . . . . ?
C39 C40 C53 C44 178.32(17) . . . . ?
C45 C44 C53 C52 1.7(3) . . . . ?
C43 C44 C53 C52 -179.16(18) . . . . ?
C45 C44 C53 C40 -178.45(18) . . . . ?
C43 C44 C53 C40 0.7(3) . . . . ?
C53 C52 C54 O5 -172.6(2) . . . . ?
C51 C52 C54 O5 7.4(4) . . . . ?
C53 C52 C54 C39 6.5(2) . . . . ?
C51 C52 C54 C39 -173.41(19) . . . . ?
C4 C39 C54 O5 48.8(3) . . . . ?
C40 C39 C54 O5 171.95(19) . . . . ?
C4 C39 C54 C52 -130.42(17) . . . . ?
C40 C39 C54 C52 -7.24(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.632
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1508778'
_audit_update_record             
;
2016-10-10 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H36 Cl3 N3 O6 S2'
_chemical_formula_weight         813.18

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.092(2)
_cell_length_b                   12.945(2)
_cell_length_c                   13.599(3)
_cell_angle_alpha                98.723(3)
_cell_angle_beta                 112.832(4)
_cell_angle_gamma                96.192(2)
_cell_volume                     1906.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6625
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9241
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24660
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.54
_reflns_number_total             8618
_reflns_number_gt                7864
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0667P)²+1.1766P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8618
_refine_ls_number_parameters     508
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.039
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.08752(3) 0.23603(3) 0.12298(3) 0.02274(10) Uani 1 1 d . . .
S2 S 0.76520(3) 0.39727(3) -0.09566(3) 0.02232(10) Uani 1 1 d . . .
O1 O 1.21331(10) 0.23771(10) 0.19219(10) 0.0290(3) Uani 1 1 d . . .
O2 O 1.05736(11) 0.24898(11) 0.01242(10) 0.0303(3) Uani 1 1 d . . .
O3 O 0.65714(10) 0.39662(10) -0.07467(10) 0.0276(2) Uani 1 1 d . . .
O4 O 0.79191(11) 0.47476(11) -0.15281(10) 0.0334(3) Uani 1 1 d . . .
O5 O 1.30790(11) 0.19688(10) 0.45064(10) 0.0308(3) Uani 1 1 d . . .
O6 O 0.92824(11) 0.54743(9) 0.26017(10) 0.0285(2) Uani 1 1 d . . .
N1 N 1.42181(12) 0.35624(12) 0.56294(11) 0.0250(3) Uani 1 1 d . . .
N2 N 0.89891(11) 0.31148(10) 0.27071(10) 0.0198(3) Uani 1 1 d . . .
N3 N 0.71806(12) 0.49668(11) 0.18579(11) 0.0252(3) Uani 1 1 d . . .
C1 C 1.51926(15) 0.31483(17) 0.63931(14) 0.0323(4) Uani 1 1 d . . .
H1A H 1.5067 0.3151 0.7063 0.049 Uiso 1 1 calc R . .
H1B H 1.5979 0.3595 0.6567 0.049 Uiso 1 1 calc R . .
H1C H 1.5189 0.2419 0.6064 0.049 Uiso 1 1 calc R . .
C2 C 1.41536(14) 0.46448(14) 0.57030(13) 0.0241(3) Uani 1 1 d . . .
C3 C 1.49621(16) 0.55082(16) 0.64794(14) 0.0324(4) Uani 1 1 d . . .
H3 H 1.5667 0.5418 0.7069 0.039 Uiso 1 1 calc R . .
C4 C 1.46940(18) 0.65108(16) 0.63552(16) 0.0372(4) Uani 1 1 d . . .
H4 H 1.5231 0.7122 0.6866 0.045 Uiso 1 1 calc R . .
C5 C 1.36558(18) 0.66345(15) 0.54979(17) 0.0357(4) Uani 1 1 d . . .
H5 H 1.3494 0.7329 0.5433 0.043 Uiso 1 1 calc R . .
C6 C 1.28413(16) 0.57526(14) 0.47259(15) 0.0283(3) Uani 1 1 d . . .
H6 H 1.2126 0.5840 0.4145 0.034 Uiso 1 1 calc R . .
C7 C 1.31069(13) 0.47586(13) 0.48339(12) 0.0222(3) Uani 1 1 d . . .
C8 C 1.24719(13) 0.36762(12) 0.41135(12) 0.0207(3) Uani 1 1 d . . .
H8 H 1.2540 0.3642 0.3400 0.025 Uiso 1 1 calc R . .
C9 C 1.32561(13) 0.29387(13) 0.47382(13) 0.0234(3) Uani 1 1 d . . .
C10 C 1.11452(13) 0.33979(12) 0.38993(12) 0.0201(3) Uani 1 1 d . . .
C11 C 1.08642(14) 0.32832(14) 0.48709(13) 0.0247(3) Uani 1 1 d . . .
H11A H 1.1036 0.3993 0.5346 0.030 Uiso 1 1 calc R . .
H11B H 1.1404 0.2841 0.5300 0.030 Uiso 1 1 calc R . .
C12 C 0.95330(15) 0.27730(14) 0.45258(14) 0.0274(3) Uani 1 1 d . . .
H12A H 0.9414 0.2001 0.4235 0.033 Uiso 1 1 calc R . .
H12B H 0.9328 0.2867 0.5168 0.033 Uiso 1 1 calc R . .
C13 C 0.86950(14) 0.32823(14) 0.36564(14) 0.0262(3) Uani 1 1 d . . .
H13A H 0.7833 0.2960 0.3445 0.031 Uiso 1 1 calc R . .
H13B H 0.8806 0.4053 0.3946 0.031 Uiso 1 1 calc R . .
C14 C 1.02381(13) 0.33051(11) 0.29117(12) 0.0184(3) Uani 1 1 d . . .
C15 C 1.03055(12) 0.34026(12) 0.18424(12) 0.0187(3) Uani 1 1 d . . .
H15 H 1.0816 0.4104 0.1944 0.022 Uiso 1 1 calc R . .
C16 C 0.89669(12) 0.33900(12) 0.10373(12) 0.0187(3) Uani 1 1 d . . .
H16 H 0.8619 0.2658 0.0573 0.022 Uiso 1 1 calc R . .
C17 C 0.82968(13) 0.35909(12) 0.17996(12) 0.0195(3) Uani 1 1 d . . .
C18 C 0.69448(13) 0.31592(13) 0.13281(13) 0.0226(3) Uani 1 1 d . . .
C19 C 0.63083(15) 0.21308(14) 0.09261(15) 0.0296(3) Uani 1 1 d . . .
H19 H 0.6722 0.1550 0.0902 0.036 Uiso 1 1 calc R . .
C20 C 0.50289(16) 0.19617(18) 0.05521(16) 0.0382(4) Uani 1 1 d . . .
H20 H 0.4571 0.1259 0.0269 0.046 Uiso 1 1 calc R . .
C21 C 0.44354(15) 0.28106(19) 0.05938(16) 0.0390(4) Uani 1 1 d . . .
H21 H 0.3571 0.2680 0.0336 0.047 Uiso 1 1 calc R . .
C22 C 0.50721(15) 0.38540(17) 0.10047(14) 0.0324(4) Uani 1 1 d . . .
H22 H 0.4661 0.4436 0.1028 0.039 Uiso 1 1 calc R . .
C23 C 0.63329(14) 0.40049(14) 0.13780(13) 0.0247(3) Uani 1 1 d . . .
C24 C 0.83528(14) 0.47980(12) 0.21541(13) 0.0225(3) Uani 1 1 d . . .
C25 C 0.68675(18) 0.60067(15) 0.20468(16) 0.0348(4) Uani 1 1 d . . .
H25A H 0.6560 0.6056 0.2618 0.052 Uiso 1 1 calc R . .
H25B H 0.6236 0.6110 0.1371 0.052 Uiso 1 1 calc R . .
H25C H 0.7595 0.6556 0.2279 0.052 Uiso 1 1 calc R . .
C26 C 0.89653(13) 0.41620(13) 0.02934(12) 0.0223(3) Uani 1 1 d . . .
H26A H 0.9684 0.4124 0.0119 0.027 Uiso 1 1 calc R . .
H26B H 0.9078 0.4891 0.0711 0.027 Uiso 1 1 calc R . .
C27 C 0.75749(15) 0.27022(15) -0.16948(14) 0.0311(4) Uani 1 1 d . . .
C28 C 0.8283(2) 0.2604(2) -0.22990(16) 0.0472(5) Uani 1 1 d . . .
H28 H 0.8831 0.3199 -0.2280 0.057 Uiso 1 1 calc R . .
C29 C 0.8160(3) 0.1613(3) -0.2926(2) 0.0706(9) Uani 1 1 d . . .
H29 H 0.8624 0.1527 -0.3349 0.085 Uiso 1 1 calc R . .
C30 C 0.7374(3) 0.0754(3) -0.2942(2) 0.0753(11) Uani 1 1 d . . .
H30 H 0.7305 0.0080 -0.3372 0.090 Uiso 1 1 calc R . .
C31 C 0.6679(2) 0.08589(19) -0.2338(2) 0.0631(8) Uani 1 1 d . . .
H31 H 0.6138 0.0259 -0.2356 0.076 Uiso 1 1 calc R . .
C32 C 0.67748(18) 0.18494(15) -0.17006(16) 0.0406(5) Uani 1 1 d . . .
H32 H 0.6304 0.1934 -0.1284 0.049 Uiso 1 1 calc R . .
C33 C 0.99738(14) 0.11817(13) 0.11984(14) 0.0252(3) Uani 1 1 d . . .
C34 C 0.89877(15) 0.06741(14) 0.02221(14) 0.0290(3) Uani 1 1 d . . .
H34 H 0.8829 0.0941 -0.0423 0.035 Uiso 1 1 calc R . .
C35 C 0.82451(16) -0.02248(15) 0.02114(17) 0.0355(4) Uani 1 1 d . . .
H35 H 0.7576 -0.0584 -0.0447 0.043 Uiso 1 1 calc R . .
C36 C 0.84769(19) -0.05975(16) 0.11550(19) 0.0415(5) Uani 1 1 d . . .
H36 H 0.7959 -0.1209 0.1145 0.050 Uiso 1 1 calc R . .
C37 C 0.9462(2) -0.00877(15) 0.21230(18) 0.0401(4) Uani 1 1 d . . .
H37 H 0.9609 -0.0351 0.2769 0.048 Uiso 1 1 calc R . .
C38 C 1.02304(17) 0.08048(14) 0.21493(15) 0.0318(4) Uani 1 1 d . . .
H38 H 1.0915 0.1148 0.2803 0.038 Uiso 1 1 calc R . .
Cl1 Cl 0.6606(5) 0.8580(3) 0.2613(4) 0.0610(9) Uani 0.572(14) 1 d PDU A 1
Cl2 Cl 0.8588(3) 0.9693(5) 0.4662(4) 0.0693(11) Uani 0.572(14) 1 d PDU A 1
Cl3 Cl 0.6636(3) 1.0663(2) 0.3656(5) 0.0921(12) Uani 0.572(14) 1 d PDU A 1
Cl1' Cl 0.6476(6) 0.8714(5) 0.2513(5) 0.0634(12) Uani 0.428(14) 1 d PDU A 2
Cl2' Cl 0.8590(3) 0.9502(7) 0.4546(6) 0.0695(15) Uani 0.428(14) 1 d PDU A 2
Cl3' Cl 0.6484(7) 1.0602(4) 0.3922(6) 0.118(2) Uani 0.428(14) 1 d PDU A 2
C39 C 0.7006(2) 0.94190(16) 0.38714(19) 0.0459(5) Uani 1 1 d 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 O1 1.4407(11) . ?
S1 O2 1.4443(13) . ?
S1 C33 1.7615(17) . ?
S1 C15 1.8150(15) . ?
S2 O4 1.4409(13) . ?
S2 O3 1.4412(12) . ?
S2 C27 1.7648(18) . ?
S2 C26 1.7794(15) . ?
O5 C9 1.221(2) . ?
O6 C24 1.223(2) . ?
N1 C9 1.371(2) . ?
N1 C2 1.402(2) . ?
N1 C1 1.453(2) . ?
N2 C14 1.4114(18) . ?
N2 C13 1.459(2) . ?
N2 C17 1.4642(19) . ?
N3 C24 1.3673(19) . ?
N3 C23 1.409(2) . ?
N3 C25 1.450(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.387(2) . ?
C2 C7 1.397(2) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.510(2) . ?
C8 C10 1.506(2) . ?
C8 C9 1.532(2) . ?
C8 H8 1.0000 . ?
C10 C14 1.342(2) . ?
C10 C11 1.510(2) . ?
C11 C12 1.529(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.520(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.511(2) . ?
C15 C16 1.5597(18) . ?
C15 H15 1.0000 . ?
C16 C26 1.526(2) . ?
C16 C17 1.554(2) . ?
C16 H16 1.0000 . ?
C17 C18 1.5089(19) . ?
C17 C24 1.550(2) . ?
C18 C19 1.377(2) . ?
C18 C23 1.393(2) . ?
C19 C20 1.408(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(2) . ?
C22 H22 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.384(3) . ?
C27 C28 1.401(3) . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.385(3) . ?
C33 C34 1.398(2) . ?
C34 C35 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
Cl1 C39 1.738(4) . ?
Cl2 C39 1.755(4) . ?
Cl3 C39 1.754(4) . ?
Cl1' C39 1.761(5) . ?
Cl2' C39 1.756(4) . ?
Cl3' C39 1.720(5) . ?

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 O2 118.45(7) . . ?
O1 S1 C33 109.27(8) . . ?
O2 S1 C33 108.88(8) . . ?
O1 S1 C15 109.89(7) . . ?
O2 S1 C15 105.65(7) . . ?
C33 S1 C15 103.67(7) . . ?
O4 S2 O3 118.31(7) . . ?
O4 S2 C27 107.76(9) . . ?
O3 S2 C27 108.61(8) . . ?
O4 S2 C26 106.00(7) . . ?
O3 S2 C26 110.02(7) . . ?
C27 S2 C26 105.37(7) . . ?
C9 N1 C2 111.81(13) . . ?
C9 N1 C1 123.86(15) . . ?
C2 N1 C1 124.32(14) . . ?
C14 N2 C13 116.72(12) . . ?
C14 N2 C17 109.81(12) . . ?
C13 N2 C17 116.39(12) . . ?
C24 N3 C23 111.43(13) . . ?
C24 N3 C25 123.63(15) . . ?
C23 N3 C25 124.92(14) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 122.43(16) . . ?
C3 C2 N1 128.45(15) . . ?
C7 C2 N1 109.11(14) . . ?
C2 C3 C4 116.99(17) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C5 C4 C3 121.15(17) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.16(18) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 118.12(17) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 C2 120.15(15) . . ?
C6 C7 C8 130.93(15) . . ?
C2 C7 C8 108.85(14) . . ?
C10 C8 C7 114.34(12) . . ?
C10 C8 C9 113.29(13) . . ?
C7 C8 C9 102.32(12) . . ?
C10 C8 H8 108.9 . . ?
C7 C8 H8 108.9 . . ?
C9 C8 H8 108.9 . . ?
O5 C9 N1 124.82(15) . . ?
O5 C9 C8 127.41(14) . . ?
N1 C9 C8 107.77(14) . . ?
C14 C10 C8 122.70(14) . . ?
C14 C10 C11 120.44(13) . . ?
C8 C10 C11 116.77(13) . . ?
C10 C11 C12 111.87(13) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C11 110.09(13) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
N2 C13 C12 108.94(13) . . ?
N2 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
N2 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C10 C14 N2 123.69(14) . . ?
C10 C14 C15 129.41(13) . . ?
N2 C14 C15 106.88(12) . . ?
C14 C15 C16 105.23(11) . . ?
C14 C15 S1 116.73(10) . . ?
C16 C15 S1 107.94(10) . . ?
C14 C15 H15 108.9 . . ?
C16 C15 H15 108.9 . . ?
S1 C15 H15 108.9 . . ?
C26 C16 C17 118.59(12) . . ?
C26 C16 C15 109.55(12) . . ?
C17 C16 C15 103.57(11) . . ?
C26 C16 H16 108.2 . . ?
C17 C16 H16 108.2 . . ?
C15 C16 H16 108.2 . . ?
N2 C17 C18 112.29(12) . . ?
N2 C17 C24 112.94(12) . . ?
C18 C17 C24 102.29(12) . . ?
N2 C17 C16 101.74(11) . . ?
C18 C17 C16 117.45(12) . . ?
C24 C17 C16 110.55(12) . . ?
C19 C18 C23 120.46(14) . . ?
C19 C18 C17 130.80(14) . . ?
C23 C18 C17 108.70(14) . . ?
C18 C19 C20 118.29(17) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C21 C20 C19 120.47(18) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 121.66(16) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 117.07(17) . . ?
C23 C22 H22 121.5 . . ?
C21 C22 H22 121.5 . . ?
C22 C23 C18 122.02(16) . . ?
C22 C23 N3 128.14(16) . . ?
C18 C23 N3 109.84(13) . . ?
O6 C24 N3 126.56(15) . . ?
O6 C24 C17 125.74(14) . . ?
N3 C24 C17 107.69(13) . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C26 S2 117.29(10) . . ?
C16 C26 H26A 108.0 . . ?
S2 C26 H26A 108.0 . . ?
C16 C26 H26B 108.0 . . ?
S2 C26 H26B 108.0 . . ?
H26A C26 H26B 107.2 . . ?
C32 C27 C28 122.3(2) . . ?
C32 C27 S2 118.99(15) . . ?
C28 C27 S2 118.60(17) . . ?
C29 C28 C27 118.0(3) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.8(2) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 118.2(2) . . ?
C27 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C38 C33 C34 121.73(17) . . ?
C38 C33 S1 119.26(13) . . ?
C34 C33 S1 118.97(14) . . ?
C35 C34 C33 118.90(18) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C34 119.99(17) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.70(19) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C33 C38 C37 118.33(17) . . ?
C33 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
Cl3' C39 Cl1 119.4(3) . . ?
Cl3' C39 Cl3 15.8(4) . . ?
Cl1 C39 Cl3 108.8(2) . . ?
Cl3' C39 Cl2 107.8(4) . . ?
Cl1 C39 Cl2 112.5(3) . . ?
Cl3 C39 Cl2 104.3(2) . . ?
Cl3' C39 Cl2' 116.2(5) . . ?
Cl1 C39 Cl2' 104.4(3) . . ?
Cl3 C39 Cl2' 111.4(3) . . ?
Cl2 C39 Cl2' 8.9(5) . . ?
Cl3' C39 Cl1' 110.8(3) . . ?
Cl1 C39 Cl1' 8.6(3) . . ?
Cl3 C39 Cl1' 100.4(3) . . ?
Cl2 C39 Cl1' 117.7(3) . . ?
Cl2' C39 Cl1' 110.2(4) . . ?

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
C9 N1 C2 C3 -179.21(16) . . . . ?
C1 N1 C2 C3 0.0(3) . . . . ?
C9 N1 C2 C7 0.33(18) . . . . ?
C1 N1 C2 C7 179.50(14) . . . . ?
C7 C2 C3 C4 -0.5(2) . . . . ?
N1 C2 C3 C4 179.00(16) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C5 C6 C7 C2 0.9(2) . . . . ?
C5 C6 C7 C8 -175.63(16) . . . . ?
C3 C2 C7 C6 -0.3(2) . . . . ?
N1 C2 C7 C6 -179.91(14) . . . . ?
C3 C2 C7 C8 176.93(14) . . . . ?
N1 C2 C7 C8 -2.65(17) . . . . ?
C6 C7 C8 C10 -56.6(2) . . . . ?
C2 C7 C8 C10 126.54(14) . . . . ?
C6 C7 C8 C9 -179.48(16) . . . . ?
C2 C7 C8 C9 3.66(16) . . . . ?
C2 N1 C9 O5 -177.78(15) . . . . ?
C1 N1 C9 O5 3.1(3) . . . . ?
C2 N1 C9 C8 2.08(17) . . . . ?
C1 N1 C9 C8 -177.09(14) . . . . ?
C10 C8 C9 O5 52.8(2) . . . . ?
C7 C8 C9 O5 176.42(16) . . . . ?
C10 C8 C9 N1 -127.03(14) . . . . ?
C7 C8 C9 N1 -3.43(16) . . . . ?
C7 C8 C10 C14 111.88(17) . . . . ?
C9 C8 C10 C14 -131.40(16) . . . . ?
C7 C8 C10 C11 -64.81(18) . . . . ?
C9 C8 C10 C11 51.91(18) . . . . ?
C14 C10 C11 C12 15.5(2) . . . . ?
C8 C10 C11 C12 -167.73(13) . . . . ?
C10 C11 C12 C13 -45.72(19) . . . . ?
C14 N2 C13 C12 -45.42(18) . . . . ?
C17 N2 C13 C12 -177.76(13) . . . . ?
C11 C12 C13 N2 60.66(18) . . . . ?
C8 C10 C14 N2 -175.64(13) . . . . ?
C11 C10 C14 N2 0.9(2) . . . . ?
C8 C10 C14 C15 2.6(2) . . . . ?
C11 C10 C14 C15 179.14(14) . . . . ?
C13 N2 C14 C10 15.0(2) . . . . ?
C17 N2 C14 C10 150.29(14) . . . . ?
C13 N2 C14 C15 -163.53(13) . . . . ?
C17 N2 C14 C15 -28.27(15) . . . . ?
C10 C14 C15 C16 -171.51(15) . . . . ?
N2 C14 C15 C16 6.93(15) . . . . ?
C10 C14 C15 S1 68.85(19) . . . . ?
N2 C14 C15 S1 -112.70(11) . . . . ?
O1 S1 C15 C14 -64.73(13) . . . . ?
O2 S1 C15 C14 166.42(11) . . . . ?
C33 S1 C15 C14 51.96(12) . . . . ?
O1 S1 C15 C16 177.10(10) . . . . ?
O2 S1 C15 C16 48.24(11) . . . . ?
C33 S1 C15 C16 -66.21(11) . . . . ?
C14 C15 C16 C26 142.22(12) . . . . ?
S1 C15 C16 C26 -92.47(12) . . . . ?
C14 C15 C16 C17 14.76(14) . . . . ?
S1 C15 C16 C17 140.08(10) . . . . ?
C14 N2 C17 C18 163.45(12) . . . . ?
C13 N2 C17 C18 -61.12(17) . . . . ?
C14 N2 C17 C24 -81.50(15) . . . . ?
C13 N2 C17 C24 53.93(17) . . . . ?
C14 N2 C17 C16 37.01(14) . . . . ?
C13 N2 C17 C16 172.44(12) . . . . ?
C26 C16 C17 N2 -151.70(12) . . . . ?
C15 C16 C17 N2 -30.13(14) . . . . ?
C26 C16 C17 C18 85.31(17) . . . . ?
C15 C16 C17 C18 -153.11(13) . . . . ?
C26 C16 C17 C24 -31.50(17) . . . . ?
C15 C16 C17 C24 90.08(13) . . . . ?
N2 C17 C18 C19 -54.8(2) . . . . ?
C24 C17 C18 C19 -176.13(17) . . . . ?
C16 C17 C18 C19 62.7(2) . . . . ?
N2 C17 C18 C23 123.10(14) . . . . ?
C24 C17 C18 C23 1.73(16) . . . . ?
C16 C17 C18 C23 -119.47(14) . . . . ?
C23 C18 C19 C20 1.1(3) . . . . ?
C17 C18 C19 C20 178.75(17) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C18 1.3(3) . . . . ?
C21 C22 C23 N3 -177.84(16) . . . . ?
C19 C18 C23 C22 -1.7(3) . . . . ?
C17 C18 C23 C22 -179.82(15) . . . . ?
C19 C18 C23 N3 177.59(15) . . . . ?
C17 C18 C23 N3 -0.54(18) . . . . ?
C24 N3 C23 C22 178.11(16) . . . . ?
C25 N3 C23 C22 -0.3(3) . . . . ?
C24 N3 C23 C18 -1.12(19) . . . . ?
C25 N3 C23 C18 -179.54(15) . . . . ?
C23 N3 C24 O6 -178.88(16) . . . . ?
C25 N3 C24 O6 -0.4(3) . . . . ?
C23 N3 C24 C17 2.23(18) . . . . ?
C25 N3 C24 C17 -179.33(14) . . . . ?
N2 C17 C24 O6 57.8(2) . . . . ?
C18 C17 C24 O6 178.72(15) . . . . ?
C16 C17 C24 O6 -55.4(2) . . . . ?
N2 C17 C24 N3 -123.29(13) . . . . ?
C18 C17 C24 N3 -2.38(16) . . . . ?
C16 C17 C24 N3 123.46(13) . . . . ?
C17 C16 C26 S2 -82.00(15) . . . . ?
C15 C16 C26 S2 159.50(10) . . . . ?
O4 S2 C26 C16 -176.09(11) . . . . ?
O3 S2 C26 C16 54.88(13) . . . . ?
C27 S2 C26 C16 -62.01(14) . . . . ?
O4 S2 C27 C32 -147.14(14) . . . . ?
O3 S2 C27 C32 -17.84(16) . . . . ?
C26 S2 C27 C32 100.01(14) . . . . ?
O4 S2 C27 C28 29.70(16) . . . . ?
O3 S2 C27 C28 159.00(13) . . . . ?
C26 S2 C27 C28 -83.15(15) . . . . ?
C32 C27 C28 C29 0.4(3) . . . . ?
S2 C27 C28 C29 -176.31(16) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
C28 C27 C32 C31 -0.1(3) . . . . ?
S2 C27 C32 C31 176.66(14) . . . . ?
C30 C31 C32 C27 -0.1(3) . . . . ?
O1 S1 C33 C38 39.49(15) . . . . ?
O2 S1 C33 C38 170.25(13) . . . . ?
C15 S1 C33 C38 -77.63(14) . . . . ?
O1 S1 C33 C34 -142.98(12) . . . . ?
O2 S1 C33 C34 -12.22(15) . . . . ?
C15 S1 C33 C34 99.90(13) . . . . ?
C38 C33 C34 C35 0.5(2) . . . . ?
S1 C33 C34 C35 -177.00(12) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C34 C35 C36 C37 -0.8(3) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C34 C33 C38 C37 -1.5(3) . . . . ?
S1 C33 C38 C37 175.98(14) . . . . ?
C36 C37 C38 C33 1.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1509577'
_audit_update_record             
;
2016-10-12 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;
_audit_creation_date             2016-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 N4 O4 S'
_chemical_formula_sum            'C30 H28 N4 O4 S'
_chemical_formula_weight         540.62
_chemical_melting_point          ?
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.539(2)
_cell_length_b                   10.3664(9)
_cell_length_c                   17.820(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.211(15)
_cell_angle_gamma                90
_cell_volume                     2551.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3300
_cell_measurement_theta_min      2.3900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7758
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.304
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 120.00   1.00    6.00    --   30.00  54.00 240.00  195
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0304603000
_diffrn_orient_matrix_UB_12      -0.0126205000
_diffrn_orient_matrix_UB_13      -0.0233974000
_diffrn_orient_matrix_UB_21      0.0408644000
_diffrn_orient_matrix_UB_22      -0.0010452000
_diffrn_orient_matrix_UB_23      0.0345578000
_diffrn_orient_matrix_UB_31      -0.0064219000
_diffrn_orient_matrix_UB_32      -0.0672281000
_diffrn_orient_matrix_UB_33      0.0038685000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3211
_reflns_number_total             4501
_reflns_odcompleteness_completeness 84.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.89
_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 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+0.2084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00E(H00E), C00F(H00F)
2.b Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00N(H00C,H00D), C00P(H00G,H00H), C00S(H00J,H00K)
2.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C010(H010), C011(H011), C012(H012), C013(H013)
2.d Idealised Me refined as rotating group:
 C00Y(H00L,H00M,H00N), C00Z(H00O,H00P,H00S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S001 S 0.90965(4) 0.62673(6) 0.71732(4) 0.03480(19) Uani 1 1 d . . . . .
O002 O 0.72226(14) 0.19006(18) 0.68697(11) 0.0529(5) Uani 1 1 d . . . . .
N003 N 0.75545(14) 0.44151(17) 0.78799(11) 0.0284(5) Uani 1 1 d . . . . .
O004 O 0.90321(14) 0.68775(18) 0.78824(10) 0.0525(5) Uani 1 1 d . . . . .
O005 O 1.00420(12) 0.58762(18) 0.71514(12) 0.0539(5) Uani 1 1 d . . . . .
O006 O 0.53551(15) 0.84239(19) 0.66302(11) 0.0588(6) Uani 1 1 d . . . . .
N007 N 0.78551(15) 0.11353(18) 0.81485(13) 0.0367(5) Uani 1 1 d . . . . .
N008 N 0.51024(15) 0.7857(2) 0.53337(12) 0.0408(5) Uani 1 1 d . . . . .
N009 N 0.84260(17) 0.6849(2) 0.56514(12) 0.0446(6) Uani 1 1 d . . . . .
C00A C 0.60993(16) 0.6110(2) 0.54483(14) 0.0298(6) Uani 1 1 d . . . . .
C00B C 0.67489(16) 0.6129(2) 0.69711(13) 0.0281(5) Uani 1 1 d . . . . .
C00C C 0.62192(16) 0.6590(2) 0.62523(13) 0.0290(5) Uani 1 1 d . . . . .
C00D C 0.82016(17) 0.3307(2) 0.79519(13) 0.0290(5) Uani 1 1 d . . . . .
C00E C 0.73361(16) 0.4901(2) 0.70616(13) 0.0268(5) Uani 1 1 d . . . . .
H00E H 0.6929 0.4255 0.6710 0.032 Uiso 1 1 calc R . . . .
C00F C 0.83494(16) 0.4850(2) 0.69435(13) 0.0283(5) Uani 1 1 d . . . . .
H00F H 0.8272 0.4591 0.6398 0.034 Uiso 1 1 calc R . . . .
C00G C 0.86722(17) 0.2894(2) 0.88018(14) 0.0314(6) Uani 1 1 d . . . . .
C00H C 0.54240(17) 0.6915(2) 0.49130(14) 0.0340(6) Uani 1 1 d . . . . .
C00I C 0.64660(18) 0.5072(2) 0.51385(14) 0.0354(6) Uani 1 1 d . . . . .
H00I H 0.6904 0.4508 0.5473 0.042 Uiso 1 1 calc R . . . .
C00J C 0.86135(16) 0.7358(2) 0.63714(14) 0.0305(6) Uani 1 1 d . . . . .
C00K C 0.84503(17) 0.1607(2) 0.88821(14) 0.0335(6) Uani 1 1 d . . . . .
C00L C 0.55368(18) 0.7724(3) 0.61381(16) 0.0384(6) Uani 1 1 d . . . . .
C00M C 0.66794(17) 0.4253(2) 0.81106(14) 0.0333(6) Uani 1 1 d . . . . .
H00A H 0.6840 0.3843 0.8625 0.040 Uiso 1 1 calc R . . . .
H00B H 0.6219 0.3709 0.7731 0.040 Uiso 1 1 calc R . . . .
C00N C 0.66927(19) 0.6618(2) 0.77535(14) 0.0353(6) Uani 1 1 d . . . . .
H00C H 0.6307 0.7400 0.7672 0.042 Uiso 1 1 calc R . . . .
H00D H 0.7338 0.6822 0.8098 0.042 Uiso 1 1 calc R . . . .
C00O C 0.76863(18) 0.2048(2) 0.75696(15) 0.0351(6) Uani 1 1 d . . . . .
C00P C 0.62337(19) 0.5588(2) 0.81407(15) 0.0377(6) Uani 1 1 d . . . . .
H00G H 0.5543 0.5552 0.7870 0.045 Uiso 1 1 calc R . . . .
H00H H 0.6329 0.5822 0.8687 0.045 Uiso 1 1 calc R . . . .
C00Q C 0.61731(19) 0.4881(3) 0.43218(15) 0.0414(7) Uani 1 1 d . . . . .
H00Q H 0.6409 0.4176 0.4116 0.050 Uiso 1 1 calc R . . . .
C00R C 0.9237(2) 0.3557(3) 0.94488(15) 0.0442(7) Uani 1 1 d . . . . .
H00R H 0.9394 0.4416 0.9402 0.053 Uiso 1 1 calc R . . . .
C00S C 0.88989(18) 0.3775(2) 0.75083(15) 0.0379(6) Uani 1 1 d . . . . .
H00J H 0.9061 0.3072 0.7213 0.045 Uiso 1 1 calc R . . . .
H00K H 0.9492 0.4109 0.7877 0.045 Uiso 1 1 calc R . . . .
C00T C 0.8515(2) 0.8630(3) 0.65199(17) 0.0448(7) Uani 1 1 d . . . . .
H00T H 0.8656 0.8934 0.7035 0.054 Uiso 1 1 calc R . . . .
C00U C 0.8791(2) 0.0975(3) 0.96040(17) 0.0475(7) Uani 1 1 d . . . . .
H00U H 0.8643 0.0113 0.9653 0.057 Uiso 1 1 calc R . . . .
C00V C 0.55348(19) 0.5727(3) 0.38141(16) 0.0469(7) Uani 1 1 d . . . . .
H00V H 0.5369 0.5602 0.3271 0.056 Uiso 1 1 calc R . . . .
C00W C 0.51449(19) 0.6748(3) 0.41016(14) 0.0439(7) Uani 1 1 d . . . . .
H00W H 0.4708 0.7308 0.3763 0.053 Uiso 1 1 calc R . . . .
C00X C 0.9355(2) 0.1662(3) 1.02449(17) 0.0536(8) Uani 1 1 d . . . . .
H00X H 0.9590 0.1254 1.0732 0.064 Uiso 1 1 calc R . . . .
C00Y C 0.7554(2) -0.0204(2) 0.79965(19) 0.0582(9) Uani 1 1 d . . . . .
H00L H 0.8114 -0.0740 0.8071 0.087 Uiso 1 1 calc GR . . . .
H00M H 0.7133 -0.0289 0.7463 0.087 Uiso 1 1 calc GR . . . .
H00N H 0.7216 -0.0466 0.8356 0.087 Uiso 1 1 calc GR . . . .
C00Z C 0.4261(2) 0.8683(3) 0.49834(19) 0.0613(9) Uani 1 1 d . . . . .
H00O H 0.4337 0.9118 0.4531 0.092 Uiso 1 1 calc GR . . . .
H00P H 0.4209 0.9308 0.5365 0.092 Uiso 1 1 calc GR . . . .
H00S H 0.3686 0.8164 0.4824 0.092 Uiso 1 1 calc GR . . . .
C010 C 0.8201(2) 0.9455(3) 0.5884(2) 0.0611(9) Uani 1 1 d . . . . .
H010 H 0.8129 1.0331 0.5961 0.073 Uiso 1 1 calc R . . . .
C011 C 0.9574(2) 0.2930(3) 1.01807(16) 0.0559(8) Uani 1 1 d . . . . .
H011 H 0.9949 0.3377 1.0623 0.067 Uiso 1 1 calc R . . . .
C012 C 0.8114(2) 0.7671(3) 0.50512(17) 0.0592(9) Uani 1 1 d . . . . .
H012 H 0.7964 0.7345 0.4541 0.071 Uiso 1 1 calc R . . . .
C013 C 0.7999(2) 0.8965(3) 0.5139(2) 0.0634(9) Uani 1 1 d . . . . .
H013 H 0.7786 0.9501 0.4700 0.076 Uiso 1 1 calc R . . . .


_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
S001 O004 1.4422(19) . ?
S001 O005 1.4453(18) . ?
S001 C00F 1.797(2) . ?
S001 C00J 1.785(2) . ?
O002 C00O 1.228(3) . ?
N003 C00D 1.464(3) . ?
N003 C00E 1.480(3) . ?
N003 C00M 1.464(3) . ?
O006 C00L 1.229(3) . ?
N007 C00K 1.411(3) . ?
N007 C00O 1.364(3) . ?
N007 C00Y 1.456(3) . ?
N008 C00H 1.398(3) . ?
N008 C00L 1.381(3) . ?
N008 C00Z 1.463(3) . ?
N009 C00J 1.334(3) . ?
N009 C012 1.332(3) . ?
C00A C00C 1.475(3) . ?
C00A C00H 1.409(3) . ?
C00A C00I 1.390(3) . ?
C00B C00C 1.358(3) . ?
C00B C00E 1.514(3) . ?
C00B C00N 1.509(3) . ?
C00C C00L 1.510(3) . ?
C00D C00G 1.516(3) . ?
C00D C00O 1.553(3) . ?
C00D C00S 1.545(3) . ?
C00E H00E 0.9800 . ?
C00E C00F 1.553(3) . ?
C00F H00F 0.9800 . ?
C00F C00S 1.546(3) . ?
C00G C00K 1.390(3) . ?
C00G C00R 1.373(3) . ?
C00H C00W 1.385(3) . ?
C00I H00I 0.9300 . ?
C00I C00Q 1.397(3) . ?
C00J C00T 1.361(3) . ?
C00K C00U 1.390(3) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00M C00P 1.536(3) . ?
C00N H00C 0.9700 . ?
C00N H00D 0.9700 . ?
C00N C00P 1.533(3) . ?
C00P H00G 0.9700 . ?
C00P H00H 0.9700 . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.388(4) . ?
C00R H00R 0.9300 . ?
C00R C011 1.402(4) . ?
C00S H00J 0.9700 . ?
C00S H00K 0.9700 . ?
C00T H00T 0.9300 . ?
C00T C010 1.379(4) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.378(4) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.373(4) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C011 1.365(4) . ?
C00Y H00L 0.9600 . ?
C00Y H00M 0.9600 . ?
C00Y H00N 0.9600 . ?
C00Z H00O 0.9600 . ?
C00Z H00P 0.9600 . ?
C00Z H00S 0.9600 . ?
C010 H010 0.9300 . ?
C010 C013 1.364(4) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C013 1.366(4) . ?
C013 H013 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
O004 S001 O005 117.99(12) . . ?
O004 S001 C00F 110.99(11) . . ?
O004 S001 C00J 107.85(11) . . ?
O005 S001 C00F 106.07(11) . . ?
O005 S001 C00J 107.20(11) . . ?
C00J S001 C00F 106.09(11) . . ?
C00D N003 C00E 106.69(17) . . ?
C00M N003 C00D 118.45(18) . . ?
C00M N003 C00E 112.20(18) . . ?
C00K N007 C00Y 124.4(2) . . ?
C00O N007 C00K 111.95(19) . . ?
C00O N007 C00Y 123.2(2) . . ?
C00H N008 C00Z 123.7(2) . . ?
C00L N008 C00H 111.5(2) . . ?
C00L N008 C00Z 123.5(2) . . ?
C012 N009 C00J 115.8(2) . . ?
C00H C00A C00C 107.7(2) . . ?
C00I C00A C00C 134.7(2) . . ?
C00I C00A C00H 117.5(2) . . ?
C00C C00B C00E 122.1(2) . . ?
C00C C00B C00N 125.1(2) . . ?
C00N C00B C00E 112.07(19) . . ?
C00A C00C C00L 104.97(19) . . ?
C00B C00C C00A 131.1(2) . . ?
C00B C00C C00L 123.8(2) . . ?
N003 C00D C00G 112.74(19) . . ?
N003 C00D C00O 114.34(19) . . ?
N003 C00D C00S 102.46(17) . . ?
C00G C00D C00O 101.86(18) . . ?
C00G C00D C00S 115.9(2) . . ?
C00S C00D C00O 110.04(19) . . ?
N003 C00E C00B 109.35(18) . . ?
N003 C00E H00E 107.4 . . ?
N003 C00E C00F 101.62(17) . . ?
C00B C00E H00E 107.4 . . ?
C00B C00E C00F 122.78(18) . . ?
C00F C00E H00E 107.4 . . ?
S001 C00F H00F 108.9 . . ?
C00E C00F S001 118.23(16) . . ?
C00E C00F H00F 108.9 . . ?
C00S C00F S001 106.78(16) . . ?
C00S C00F C00E 104.79(17) . . ?
C00S C00F H00F 108.9 . . ?
C00K C00G C00D 109.1(2) . . ?
C00R C00G C00D 131.5(2) . . ?
C00R C00G C00K 119.4(2) . . ?
N008 C00H C00A 109.2(2) . . ?
C00W C00H N008 127.5(2) . . ?
C00W C00H C00A 123.2(2) . . ?
C00A C00I H00I 120.2 . . ?
C00A C00I C00Q 119.6(2) . . ?
C00Q C00I H00I 120.2 . . ?
N009 C00J S001 115.48(18) . . ?
N009 C00J C00T 124.6(2) . . ?
C00T C00J S001 119.8(2) . . ?
C00G C00K N007 109.4(2) . . ?
C00U C00K N007 129.3(2) . . ?
C00U C00K C00G 121.4(2) . . ?
O006 C00L N008 123.4(2) . . ?
O006 C00L C00C 129.9(2) . . ?
N008 C00L C00C 106.6(2) . . ?
N003 C00M H00A 110.0 . . ?
N003 C00M H00B 110.0 . . ?
N003 C00M C00P 108.66(19) . . ?
H00A C00M H00B 108.3 . . ?
C00P C00M H00A 110.0 . . ?
C00P C00M H00B 110.0 . . ?
C00B C00N H00C 109.7 . . ?
C00B C00N H00D 109.7 . . ?
C00B C00N C00P 109.78(19) . . ?
H00C C00N H00D 108.2 . . ?
C00P C00N H00C 109.7 . . ?
C00P C00N H00D 109.7 . . ?
O002 C00O N007 126.4(2) . . ?
O002 C00O C00D 125.9(2) . . ?
N007 C00O C00D 107.7(2) . . ?
C00M C00P H00G 109.4 . . ?
C00M C00P H00H 109.4 . . ?
C00N C00P C00M 111.36(19) . . ?
C00N C00P H00G 109.4 . . ?
C00N C00P H00H 109.4 . . ?
H00G C00P H00H 108.0 . . ?
C00I C00Q H00Q 119.6 . . ?
C00V C00Q C00I 120.9(3) . . ?
C00V C00Q H00Q 119.6 . . ?
C00G C00R H00R 120.2 . . ?
C00G C00R C011 119.5(2) . . ?
C011 C00R H00R 120.2 . . ?
C00D C00S C00F 105.70(19) . . ?
C00D C00S H00J 110.6 . . ?
C00D C00S H00K 110.6 . . ?
C00F C00S H00J 110.6 . . ?
C00F C00S H00K 110.6 . . ?
H00J C00S H00K 108.7 . . ?
C00J C00T H00T 121.0 . . ?
C00J C00T C010 117.9(3) . . ?
C010 C00T H00T 121.0 . . ?
C00K C00U H00U 120.9 . . ?
C00X C00U C00K 118.1(2) . . ?
C00X C00U H00U 120.9 . . ?
C00Q C00V H00V 119.5 . . ?
C00W C00V C00Q 120.9(2) . . ?
C00W C00V H00V 119.5 . . ?
C00H C00W H00W 121.1 . . ?
C00V C00W C00H 117.7(2) . . ?
C00V C00W H00W 121.1 . . ?
C00U C00X H00X 119.3 . . ?
C011 C00X C00U 121.5(3) . . ?
C011 C00X H00X 119.3 . . ?
N007 C00Y H00L 109.5 . . ?
N007 C00Y H00M 109.5 . . ?
N007 C00Y H00N 109.5 . . ?
H00L C00Y H00M 109.5 . . ?
H00L C00Y H00N 109.5 . . ?
H00M C00Y H00N 109.5 . . ?
N008 C00Z H00O 109.5 . . ?
N008 C00Z H00P 109.5 . . ?
N008 C00Z H00S 109.5 . . ?
H00O C00Z H00P 109.5 . . ?
H00O C00Z H00S 109.5 . . ?
H00P C00Z H00S 109.5 . . ?
C00T C010 H010 120.5 . . ?
C013 C010 C00T 119.0(3) . . ?
C013 C010 H010 120.5 . . ?
C00R C011 H011 120.0 . . ?
C00X C011 C00R 120.1(3) . . ?
C00X C011 H011 120.0 . . ?
N009 C012 H012 118.0 . . ?
N009 C012 C013 124.1(3) . . ?
C013 C012 H012 118.0 . . ?
C010 C013 C012 118.6(3) . . ?
C010 C013 H013 120.7 . . ?
C012 C013 H013 120.7 . . ?

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
S001 C00F C00S C00D 123.45(17) . . . . ?
S001 C00J C00T C010 175.7(2) . . . . ?
N003 C00D C00G C00K 122.7(2) . . . . ?
N003 C00D C00G C00R -57.0(3) . . . . ?
N003 C00D C00O O002 60.2(3) . . . . ?
N003 C00D C00O N007 -120.7(2) . . . . ?
N003 C00D C00S C00F -22.6(2) . . . . ?
N003 C00E C00F S001 -91.99(18) . . . . ?
N003 C00E C00F C00S 26.7(2) . . . . ?
N003 C00M C00P C00N 12.5(3) . . . . ?
O004 S001 C00F C00E 40.3(2) . . . . ?
O004 S001 C00F C00S -77.36(18) . . . . ?
O004 S001 C00J N009 -166.21(18) . . . . ?
O004 S001 C00J C00T 17.7(2) . . . . ?
O005 S001 C00F C00E 169.64(16) . . . . ?
O005 S001 C00F C00S 51.96(18) . . . . ?
O005 S001 C00J N009 65.8(2) . . . . ?
O005 S001 C00J C00T -110.4(2) . . . . ?
N007 C00K C00U C00X -178.8(2) . . . . ?
N008 C00H C00W C00V -178.1(2) . . . . ?
N009 C00J C00T C010 -0.1(4) . . . . ?
N009 C012 C013 C010 -0.9(5) . . . . ?
C00A C00C C00L O006 177.9(3) . . . . ?
C00A C00C C00L N008 -1.2(3) . . . . ?
C00A C00H C00W C00V 1.5(4) . . . . ?
C00A C00I C00Q C00V 1.2(4) . . . . ?
C00B C00C C00L O006 2.0(4) . . . . ?
C00B C00C C00L N008 -177.2(2) . . . . ?
C00B C00E C00F S001 30.3(3) . . . . ?
C00B C00E C00F C00S 149.1(2) . . . . ?
C00B C00N C00P C00M 46.5(3) . . . . ?
C00C C00A C00H N008 -0.9(3) . . . . ?
C00C C00A C00H C00W 179.4(2) . . . . ?
C00C C00A C00I C00Q 178.4(2) . . . . ?
C00C C00B C00E N003 -161.1(2) . . . . ?
C00C C00B C00E C00F 80.2(3) . . . . ?
C00C C00B C00N C00P 111.1(3) . . . . ?
C00D N003 C00E C00B -174.42(17) . . . . ?
C00D N003 C00E C00F -43.3(2) . . . . ?
C00D N003 C00M C00P 168.90(19) . . . . ?
C00D C00G C00K N007 -0.7(3) . . . . ?
C00D C00G C00K C00U 179.9(2) . . . . ?
C00D C00G C00R C011 179.3(2) . . . . ?
C00E N003 C00D C00G 166.85(18) . . . . ?
C00E N003 C00D C00O -77.4(2) . . . . ?
C00E N003 C00D C00S 41.6(2) . . . . ?
C00E N003 C00M C00P -66.1(2) . . . . ?
C00E C00B C00C C00A -1.9(4) . . . . ?
C00E C00B C00C C00L 172.9(2) . . . . ?
C00E C00B C00N C00P -58.8(3) . . . . ?
C00E C00F C00S C00D -2.7(2) . . . . ?
C00F S001 C00J N009 -47.2(2) . . . . ?
C00F S001 C00J C00T 136.6(2) . . . . ?
C00G C00D C00O O002 -177.9(2) . . . . ?
C00G C00D C00O N007 1.2(2) . . . . ?
C00G C00D C00S C00F -145.8(2) . . . . ?
C00G C00K C00U C00X 0.4(4) . . . . ?
C00G C00R C011 C00X 1.0(4) . . . . ?
C00H N008 C00L O006 -178.5(2) . . . . ?
C00H N008 C00L C00C 0.7(3) . . . . ?
C00H C00A C00C C00B 176.8(2) . . . . ?
C00H C00A C00C C00L 1.3(2) . . . . ?
C00H C00A C00I C00Q 1.3(3) . . . . ?
C00I C00A C00C C00B -0.5(4) . . . . ?
C00I C00A C00C C00L -176.1(3) . . . . ?
C00I C00A C00H N008 177.0(2) . . . . ?
C00I C00A C00H C00W -2.7(3) . . . . ?
C00I C00Q C00V C00W -2.5(4) . . . . ?
C00J S001 C00F C00E -76.57(18) . . . . ?
C00J S001 C00F C00S 165.75(15) . . . . ?
C00J N009 C012 C013 1.2(4) . . . . ?
C00J C00T C010 C013 0.4(4) . . . . ?
C00K N007 C00O O002 177.4(2) . . . . ?
C00K N007 C00O C00D -1.7(3) . . . . ?
C00K C00G C00R C011 -0.4(4) . . . . ?
C00K C00U C00X C011 0.2(4) . . . . ?
C00L N008 C00H C00A 0.1(3) . . . . ?
C00L N008 C00H C00W 179.7(2) . . . . ?
C00M N003 C00D C00G -65.5(3) . . . . ?
C00M N003 C00D C00O 50.3(3) . . . . ?
C00M N003 C00D C00S 169.29(19) . . . . ?
C00M N003 C00E C00B 54.3(2) . . . . ?
C00M N003 C00E C00F -174.54(17) . . . . ?
C00N C00B C00C C00A -170.8(2) . . . . ?
C00N C00B C00C C00L 3.9(4) . . . . ?
C00N C00B C00E N003 9.1(3) . . . . ?
C00N C00B C00E C00F -109.5(2) . . . . ?
C00O N007 C00K C00G 1.5(3) . . . . ?
C00O N007 C00K C00U -179.2(2) . . . . ?
C00O C00D C00G C00K -0.3(2) . . . . ?
C00O C00D C00G C00R 180.0(3) . . . . ?
C00O C00D C00S C00F 99.4(2) . . . . ?
C00Q C00V C00W C00H 1.1(4) . . . . ?
C00R C00G C00K N007 179.1(2) . . . . ?
C00R C00G C00K C00U -0.2(4) . . . . ?
C00S C00D C00G C00K -119.7(2) . . . . ?
C00S C00D C00G C00R 60.6(4) . . . . ?
C00S C00D C00O O002 -54.5(3) . . . . ?
C00S C00D C00O N007 124.6(2) . . . . ?
C00T C010 C013 C012 0.1(5) . . . . ?
C00U C00X C011 C00R -0.9(5) . . . . ?
C00Y N007 C00K C00G 174.3(2) . . . . ?
C00Y N007 C00K C00U -6.4(4) . . . . ?
C00Y N007 C00O O002 4.6(4) . . . . ?
C00Y N007 C00O C00D -174.5(2) . . . . ?
C00Z N008 C00H C00A -167.0(2) . . . . ?
C00Z N008 C00H C00W 12.7(4) . . . . ?
C00Z N008 C00L O006 -11.4(4) . . . . ?
C00Z N008 C00L C00C 167.8(2) . . . . ?
C012 N009 C00J S001 -176.6(2) . . . . ?
C012 N009 C00J C00T -0.7(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.442
_oxdiff_exptl_absorpt_empirical_full_min 0.561
