# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1036866'
_audit_update_record             
;
2014-11-29 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H29 Cl N2 O2 S'
_chemical_formula_weight         553.09

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   P2(1)

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

_cell_length_a                   10.1227(16)
_cell_length_b                   25.116(4)
_cell_length_c                   11.5470(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.553(6)
_cell_angle_gamma                90.00
_cell_volume                     2910.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9285
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33796
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_sigmaI/netI    0.1287
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10188
_reflns_number_gt                4518
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0564P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10188
_refine_ls_number_parameters     703
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1743
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_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 0.21608(16) 0.85103(7) 0.17089(14) 0.0691(5) Uani 1 1 d . . .
O1 O 0.1114(4) 0.87851(18) 0.0979(4) 0.0838(13) Uani 1 1 d . . .
O2 O 0.1947(4) 0.79841(17) 0.2138(4) 0.0804(13) Uani 1 1 d . . .
Cl1 Cl 0.4661(3) 1.08920(11) 0.9527(2) 0.1540(11) Uani 1 1 d . . .
N1 N 0.2595(5) 0.8885(2) 0.2855(4) 0.0610(13) Uani 1 1 d . . .
N2 N 0.7184(6) 0.9646(3) 0.2561(5) 0.0913(18) Uani 1 1 d . . .
C1 C 0.3532(6) 0.8476(3) 0.0921(5) 0.0612(16) Uani 1 1 d . . .
C2 C 0.4531(7) 0.8117(3) 0.1248(6) 0.0768(19) Uani 1 1 d . . .
H2A H 0.4483 0.7890 0.1878 0.092 Uiso 1 1 calc R . .
C3 C 0.5617(8) 0.8095(3) 0.0625(7) 0.092(2) Uani 1 1 d . . .
H3A H 0.6272 0.7840 0.0824 0.110 Uiso 1 1 calc R . .
C4 C 0.5748(6) 0.8433(3) -0.0259(7) 0.0762(19) Uani 1 1 d . . .
C5 C 0.4742(8) 0.8792(3) -0.0579(6) 0.093(2) Uani 1 1 d . . .
H5A H 0.4808 0.9021 -0.1200 0.112 Uiso 1 1 calc R . .
C6 C 0.3617(7) 0.8819(3) 0.0010(6) 0.084(2) Uani 1 1 d . . .
H6A H 0.2944 0.9065 -0.0213 0.101 Uiso 1 1 calc R . .
C7 C 0.6960(7) 0.8425(4) -0.0912(7) 0.116(3) Uani 1 1 d . . .
H7A H 0.7572 0.8156 -0.0582 0.174 Uiso 1 1 calc R . .
H7B H 0.7389 0.8766 -0.0845 0.174 Uiso 1 1 calc R . .
H7C H 0.6682 0.8346 -0.1721 0.174 Uiso 1 1 calc R . .
C8 C 0.2368(6) 0.9444(3) 0.2815(5) 0.0600(16) Uani 1 1 d . . .
C9 C 0.2965(7) 0.9774(3) 0.2090(6) 0.082(2) Uani 1 1 d . . .
H9A H 0.3536 0.9631 0.1603 0.099 Uiso 1 1 calc R . .
C10 C 0.2731(8) 1.0314(4) 0.2074(7) 0.101(2) Uani 1 1 d . . .
H10A H 0.3134 1.0532 0.1572 0.121 Uiso 1 1 calc R . .
C11 C 0.1909(9) 1.0530(3) 0.2795(9) 0.104(3) Uani 1 1 d . . .
H11A H 0.1772 1.0896 0.2800 0.125 Uiso 1 1 calc R . .
C12 C 0.1301(8) 1.0214(3) 0.3492(7) 0.098(2) Uani 1 1 d . . .
H12A H 0.0725 1.0360 0.3970 0.118 Uiso 1 1 calc R . .
C13 C 0.1523(7) 0.9673(3) 0.3505(6) 0.080(2) Uani 1 1 d . . .
H13A H 0.1090 0.9459 0.3993 0.097 Uiso 1 1 calc R . .
C14 C 0.6233(7) 0.9776(3) 0.3248(6) 0.083(2) Uani 1 1 d . . .
H14A H 0.5866 1.0113 0.3301 0.099 Uiso 1 1 calc R . .
C15 C 0.5905(6) 0.9345(3) 0.3833(5) 0.0650(17) Uani 1 1 d . . .
C16 C 0.6694(6) 0.8907(3) 0.3537(5) 0.0643(17) Uani 1 1 d . . .
C17 C 0.7495(7) 0.9121(4) 0.2728(6) 0.079(2) Uani 1 1 d . . .
C18 C 0.8405(8) 0.8800(5) 0.2239(7) 0.100(3) Uani 1 1 d . . .
H18A H 0.8918 0.8942 0.1702 0.120 Uiso 1 1 calc R . .
C19 C 0.8535(8) 0.8280(5) 0.2556(8) 0.104(3) Uani 1 1 d . . .
H19A H 0.9167 0.8069 0.2258 0.125 Uiso 1 1 calc R . .
C20 C 0.7719(8) 0.8054(3) 0.3336(7) 0.099(2) Uani 1 1 d . . .
H20A H 0.7781 0.7693 0.3517 0.119 Uiso 1 1 calc R . .
C21 C 0.6821(6) 0.8379(3) 0.3832(6) 0.080(2) Uani 1 1 d . . .
H21A H 0.6306 0.8235 0.4366 0.096 Uiso 1 1 calc R . .
C22 C 0.4913(6) 0.9340(2) 0.4713(5) 0.0644(16) Uani 1 1 d . . .
H22A H 0.4385 0.9669 0.4665 0.077 Uiso 1 1 calc R . .
C23 C 0.4024(6) 0.8853(2) 0.4712(5) 0.0598(16) Uani 1 1 d . . .
C24 C 0.4561(7) 0.8699(3) 0.5930(5) 0.078(2) Uani 1 1 d . . .
H24A H 0.5057 0.8368 0.5983 0.093 Uiso 1 1 calc R . .
H24B H 0.3901 0.8702 0.6467 0.093 Uiso 1 1 calc R . .
C25 C 0.5459(7) 0.9206(3) 0.6004(5) 0.0694(17) Uani 1 1 d . . .
H25A H 0.6401 0.9105 0.6068 0.083 Uiso 1 1 calc R . .
C26 C 0.5262(7) 0.9624(3) 0.6876(5) 0.0640(17) Uani 1 1 d . . .
C27 C 0.3993(7) 0.9779(3) 0.7083(6) 0.083(2) Uani 1 1 d . . .
H27A H 0.3253 0.9619 0.6660 0.099 Uiso 1 1 calc R . .
C28 C 0.3807(7) 1.0158(3) 0.7888(7) 0.088(2) Uani 1 1 d . . .
H28A H 0.2948 1.0251 0.8017 0.106 Uiso 1 1 calc R . .
C29 C 0.4878(9) 1.0403(3) 0.8505(6) 0.090(2) Uani 1 1 d . . .
C30 C 0.6149(8) 1.0266(4) 0.8340(7) 0.107(3) Uani 1 1 d . . .
H30A H 0.6880 1.0426 0.8777 0.128 Uiso 1 1 calc R . .
C31 C 0.6323(7) 0.9884(3) 0.7505(6) 0.088(2) Uani 1 1 d . . .
H31A H 0.7183 0.9801 0.7364 0.106 Uiso 1 1 calc R . .
C32 C 0.7761(9) 0.9998(4) 0.1746(8) 0.140(4) Uani 1 1 d . . .
H32A H 0.8405 0.9804 0.1374 0.211 Uiso 1 1 calc R . .
H32B H 0.8187 1.0295 0.2166 0.211 Uiso 1 1 calc R . .
H32C H 0.7067 1.0125 0.1164 0.211 Uiso 1 1 calc R . .
C33 C 0.3114(6) 0.8641(2) 0.3943(6) 0.0634(16) Uani 1 1 d . . .
H33A H 0.2780 0.8309 0.4113 0.076 Uiso 1 1 calc R . .
S2 S 0.10600(19) 0.65806(8) -0.54217(18) 0.0827(6) Uani 1 1 d . . .
Cl2 Cl 0.0264(3) 1.07327(8) -0.0894(3) 0.1476(10) Uani 1 1 d . . .
O3 O 0.0291(5) 0.6781(2) -0.6482(4) 0.1056(16) Uani 1 1 d . . .
O4 O 0.0707(5) 0.60911(18) -0.4904(4) 0.1033(16) Uani 1 1 d . . .
N3 N 0.1048(5) 0.7058(2) -0.4440(5) 0.0659(14) Uani 1 1 d . . .
N4 N -0.0480(7) 0.7323(2) -0.0514(5) 0.0755(16) Uani 1 1 d . . .
C34 C 0.2733(7) 0.6506(3) -0.5680(6) 0.0742(19) Uani 1 1 d . . .
C35 C 0.3260(9) 0.6843(3) -0.6392(8) 0.107(3) Uani 1 1 d . . .
H35A H 0.2742 0.7116 -0.6758 0.129 Uiso 1 1 calc R . .
C36 C 0.4583(9) 0.6788(4) -0.6585(8) 0.114(3) Uani 1 1 d . . .
H36A H 0.4924 0.7015 -0.7107 0.137 Uiso 1 1 calc R . .
C37 C 0.5386(8) 0.6408(4) -0.6028(8) 0.095(2) Uani 1 1 d . . .
C38 C 0.4828(10) 0.6073(3) -0.5314(8) 0.112(3) Uani 1 1 d . . .
H38A H 0.5348 0.5803 -0.4938 0.134 Uiso 1 1 calc R . .
C39 C 0.3501(9) 0.6119(3) -0.5119(7) 0.099(2) Uani 1 1 d . . .
H39A H 0.3148 0.5887 -0.4613 0.119 Uiso 1 1 calc R . .
C40 C 0.6843(8) 0.6367(4) -0.6210(9) 0.145(4) Uani 1 1 d . . .
H40A H 0.7043 0.6637 -0.6748 0.217 Uiso 1 1 calc R . .
H40B H 0.7009 0.6022 -0.6521 0.217 Uiso 1 1 calc R . .
H40C H 0.7396 0.6415 -0.5476 0.217 Uiso 1 1 calc R . .
C41 C 0.1740(7) 0.6965(3) -0.3274(7) 0.0718(18) Uani 1 1 d . . .
C42 C 0.1233(9) 0.6597(3) -0.2572(8) 0.099(2) Uani 1 1 d . . .
H42A H 0.0478 0.6401 -0.2852 0.119 Uiso 1 1 calc R . .
C43 C 0.1863(15) 0.6520(4) -0.1426(12) 0.135(4) Uani 1 1 d . . .
H43A H 0.1545 0.6269 -0.0938 0.162 Uiso 1 1 calc R . .
C44 C 0.2956(17) 0.6822(7) -0.1053(12) 0.158(6) Uani 1 1 d . . .
H44A H 0.3381 0.6771 -0.0297 0.190 Uiso 1 1 calc R . .
C45 C 0.3448(10) 0.7190(5) -0.1723(11) 0.133(4) Uani 1 1 d . . .
H45A H 0.4171 0.7398 -0.1421 0.160 Uiso 1 1 calc R . .
C46 C 0.2869(7) 0.7257(3) -0.2866(7) 0.089(2) Uani 1 1 d . . .
H46A H 0.3232 0.7494 -0.3356 0.107 Uiso 1 1 calc R . .
C47 C 0.0824(5) 0.7587(3) -0.4805(6) 0.0687(18) Uani 1 1 d . . .
H47A H 0.0803 0.7647 -0.5602 0.082 Uiso 1 1 calc R . .
C48 C 0.0639(6) 0.8013(3) -0.4169(6) 0.0616(16) Uani 1 1 d . . .
C49 C 0.0478(6) 0.8149(2) -0.2913(5) 0.0581(16) Uani 1 1 d . . .
H49A H 0.1343 0.8268 -0.2516 0.070 Uiso 1 1 calc R . .
C50 C -0.0301(6) 0.8642(2) -0.3416(5) 0.0593(16) Uani 1 1 d . . .
H50A H -0.1250 0.8553 -0.3569 0.071 Uiso 1 1 calc R . .
C51 C 0.0327(6) 0.8570(2) -0.4547(5) 0.0698(17) Uani 1 1 d . . .
H51A H -0.0302 0.8598 -0.5255 0.084 Uiso 1 1 calc R . .
H51B H 0.1107 0.8790 -0.4591 0.084 Uiso 1 1 calc R . .
C52 C -0.0150(5) 0.9160(3) -0.2799(6) 0.0619(16) Uani 1 1 d . . .
C53 C 0.0028(6) 0.9189(3) -0.1590(7) 0.0663(17) Uani 1 1 d . . .
H53A H 0.0046 0.8876 -0.1156 0.080 Uiso 1 1 calc R . .
C54 C 0.0180(6) 0.9670(3) -0.1020(6) 0.080(2) Uani 1 1 d . . .
H54A H 0.0336 0.9677 -0.0209 0.096 Uiso 1 1 calc R . .
C55 C 0.0105(7) 1.0130(3) -0.1618(8) 0.080(2) Uani 1 1 d . . .
C56 C -0.0065(7) 1.0125(3) -0.2821(8) 0.087(2) Uani 1 1 d . . .
H56A H -0.0089 1.0442 -0.3240 0.104 Uiso 1 1 calc R . .
C57 C -0.0197(6) 0.9646(3) -0.3391(6) 0.076(2) Uani 1 1 d . . .
H57A H -0.0322 0.9644 -0.4204 0.091 Uiso 1 1 calc R . .
C58 C 0.0329(7) 0.7671(2) -0.0978(6) 0.0698(18) Uani 1 1 d . . .
H58A H 0.1092 0.7820 -0.0567 0.084 Uiso 1 1 calc R . .
C59 C -0.0117(6) 0.7777(2) -0.2127(6) 0.0612(16) Uani 1 1 d . . .
C60 C -0.1330(6) 0.7466(2) -0.2387(6) 0.0637(17) Uani 1 1 d . . .
C61 C -0.2257(7) 0.7405(3) -0.3388(6) 0.0793(19) Uani 1 1 d . . .
H61A H -0.2155 0.7577 -0.4084 0.095 Uiso 1 1 calc R . .
C62 C -0.3345(7) 0.7071(3) -0.3289(8) 0.094(2) Uani 1 1 d . . .
H62A H -0.3996 0.7026 -0.3929 0.113 Uiso 1 1 calc R . .
C63 C -0.3472(9) 0.6809(3) -0.2265(11) 0.109(3) Uani 1 1 d . . .
H63A H -0.4209 0.6590 -0.2240 0.130 Uiso 1 1 calc R . .
C64 C -0.2569(9) 0.6853(3) -0.1283(8) 0.091(2) Uani 1 1 d . . .
H64A H -0.2669 0.6669 -0.0601 0.109 Uiso 1 1 calc R . .
C65 C -0.1501(7) 0.7184(3) -0.1360(7) 0.0690(18) Uani 1 1 d . . .
C66 C -0.0261(9) 0.7122(3) 0.0680(6) 0.105(3) Uani 1 1 d . . .
H66A H 0.0531 0.7280 0.1087 0.157 Uiso 1 1 calc R . .
H66B H -0.0160 0.6742 0.0669 0.157 Uiso 1 1 calc R . .
H66C H -0.1011 0.7213 0.1072 0.157 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 1.438(4) . ?
S1 O1 1.441(4) . ?
S1 N1 1.637(5) . ?
S1 C1 1.759(6) . ?
Cl1 C29 1.738(7) . ?
N1 C8 1.424(7) . ?
N1 C33 1.434(7) . ?
N2 C14 1.364(8) . ?
N2 C17 1.365(9) . ?
N2 C32 1.467(9) . ?
C1 C6 1.371(8) . ?
C1 C2 1.371(8) . ?
C2 C3 1.392(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.347(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(9) . ?
C4 C7 1.523(8) . ?
C5 C6 1.402(8) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C13 1.370(8) . ?
C8 C9 1.373(8) . ?
C9 C10 1.375(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.364(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.336(10) . ?
C11 H11A 0.9300 . ?
C12 C13 1.376(9) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.341(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.426(9) . ?
C15 C22 1.520(8) . ?
C16 C21 1.373(9) . ?
C16 C17 1.419(9) . ?
C17 C18 1.397(11) . ?
C18 C19 1.360(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.418(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.399(9) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.520(8) . ?
C22 C25 1.557(8) . ?
C22 H22A 0.9800 . ?
C23 C33 1.306(8) . ?
C23 C24 1.490(8) . ?
C24 C25 1.559(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.486(8) . ?
C25 H25A 0.9800 . ?
C26 C31 1.380(8) . ?
C26 C27 1.393(8) . ?
C27 C28 1.362(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.363(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.369(9) . ?
C30 C31 1.388(9) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9300 . ?
S2 O4 1.433(5) . ?
S2 O3 1.452(5) . ?
S2 N3 1.651(5) . ?
S2 C34 1.768(7) . ?
Cl2 C55 1.727(7) . ?
N3 C47 1.404(8) . ?
N3 C41 1.452(8) . ?
N4 C58 1.355(7) . ?
N4 C65 1.370(8) . ?
N4 C66 1.458(8) . ?
C34 C35 1.338(9) . ?
C34 C39 1.356(9) . ?
C35 C36 1.393(10) . ?
C35 H35A 0.9300 . ?
C36 C37 1.359(10) . ?
C36 H36A 0.9300 . ?
C37 C38 1.352(10) . ?
C37 C40 1.520(10) . ?
C38 C39 1.396(11) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.372(10) . ?
C41 C46 1.386(9) . ?
C42 C43 1.405(13) . ?
C42 H42A 0.9300 . ?
C43 C44 1.364(15) . ?
C43 H43A 0.9300 . ?
C44 C45 1.343(15) . ?
C44 H44A 0.9300 . ?
C45 C46 1.382(12) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.326(8) . ?
C47 H47A 0.9300 . ?
C48 C51 1.486(8) . ?
C48 C49 1.519(8) . ?
C49 C59 1.486(8) . ?
C49 C50 1.540(7) . ?
C49 H49A 0.9800 . ?
C50 C52 1.481(8) . ?
C50 C51 1.537(7) . ?
C50 H50A 0.9800 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.386(8) . ?
C52 C57 1.396(8) . ?
C53 C54 1.375(8) . ?
C53 H53A 0.9300 . ?
C54 C55 1.342(8) . ?
C54 H54A 0.9300 . ?
C55 C56 1.378(10) . ?
C56 C57 1.370(9) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
C58 C59 1.370(8) . ?
C58 H58A 0.9300 . ?
C59 C60 1.453(8) . ?
C60 C61 1.398(8) . ?
C60 C65 1.410(8) . ?
C61 C62 1.401(9) . ?
C61 H61A 0.9300 . ?
C62 C63 1.374(10) . ?
C62 H62A 0.9300 . ?
C63 C64 1.364(11) . ?
C63 H63A 0.9300 . ?
C64 C65 1.376(9) . ?
C64 H64A 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 120.6(3) . . ?
O2 S1 N1 106.7(3) . . ?
O1 S1 N1 107.3(3) . . ?
O2 S1 C1 107.3(3) . . ?
O1 S1 C1 106.9(3) . . ?
N1 S1 C1 107.4(3) . . ?
C8 N1 C33 119.3(5) . . ?
C8 N1 S1 121.1(4) . . ?
C33 N1 S1 119.4(4) . . ?
C14 N2 C17 108.4(6) . . ?
C14 N2 C32 126.9(8) . . ?
C17 N2 C32 124.7(7) . . ?
C6 C1 C2 120.5(6) . . ?
C6 C1 S1 120.0(5) . . ?
C2 C1 S1 119.5(5) . . ?
C1 C2 C3 119.1(6) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 122.0(7) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 118.3(6) . . ?
C3 C4 C7 122.2(7) . . ?
C5 C4 C7 119.6(7) . . ?
C4 C5 C6 121.5(7) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C1 C6 C5 118.5(6) . . ?
C1 C6 H6A 120.8 . . ?
C5 C6 H6A 120.8 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 117.4(7) . . ?
C13 C8 N1 120.3(6) . . ?
C9 C8 N1 122.3(6) . . ?
C8 C9 C10 120.9(7) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C11 C10 C9 120.1(8) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C12 C11 C10 119.9(8) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C13 120.3(7) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C8 C13 C12 121.4(7) . . ?
C8 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C15 C14 N2 109.9(7) . . ?
C15 C14 H14A 125.1 . . ?
N2 C14 H14A 125.1 . . ?
C14 C15 C16 108.5(6) . . ?
C14 C15 C22 124.9(6) . . ?
C16 C15 C22 126.5(6) . . ?
C21 C16 C17 119.0(7) . . ?
C21 C16 C15 136.3(7) . . ?
C17 C16 C15 104.7(6) . . ?
N2 C17 C18 130.7(8) . . ?
N2 C17 C16 108.5(7) . . ?
C18 C17 C16 120.9(9) . . ?
C19 C18 C17 119.4(9) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C20 120.8(9) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C21 C20 C19 119.4(8) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C16 C21 C20 120.5(7) . . ?
C16 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C15 C22 C23 116.7(5) . . ?
C15 C22 C25 117.3(5) . . ?
C23 C22 C25 87.8(5) . . ?
C15 C22 H22A 111.1 . . ?
C23 C22 H22A 111.1 . . ?
C25 C22 H22A 111.1 . . ?
C33 C23 C24 132.3(6) . . ?
C33 C23 C22 133.9(6) . . ?
C24 C23 C22 93.7(5) . . ?
C23 C24 C25 88.8(5) . . ?
C23 C24 H24A 113.8 . . ?
C25 C24 H24A 113.8 . . ?
C23 C24 H24B 113.8 . . ?
C25 C24 H24B 113.8 . . ?
H24A C24 H24B 111.1 . . ?
C26 C25 C22 115.6(5) . . ?
C26 C25 C24 119.0(5) . . ?
C22 C25 C24 89.6(4) . . ?
C26 C25 H25A 110.3 . . ?
C22 C25 H25A 110.3 . . ?
C24 C25 H25A 110.3 . . ?
C31 C26 C27 116.7(6) . . ?
C31 C26 C25 121.8(6) . . ?
C27 C26 C25 121.5(6) . . ?
C28 C27 C26 121.8(6) . . ?
C28 C27 H27A 119.1 . . ?
C26 C27 H27A 119.1 . . ?
C27 C28 C29 120.0(7) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C28 C29 C30 120.8(7) . . ?
C28 C29 Cl1 120.7(7) . . ?
C30 C29 Cl1 118.5(6) . . ?
C29 C30 C31 118.5(7) . . ?
C29 C30 H30A 120.7 . . ?
C31 C30 H30A 120.7 . . ?
C26 C31 C30 122.2(7) . . ?
C26 C31 H31A 118.9 . . ?
C30 C31 H31A 118.9 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 N1 124.4(6) . . ?
C23 C33 H33A 117.8 . . ?
N1 C33 H33A 117.8 . . ?
O4 S2 O3 120.9(3) . . ?
O4 S2 N3 108.1(3) . . ?
O3 S2 N3 106.0(3) . . ?
O4 S2 C34 106.1(4) . . ?
O3 S2 C34 108.3(3) . . ?
N3 S2 C34 106.6(3) . . ?
C47 N3 C41 118.0(5) . . ?
C47 N3 S2 119.8(5) . . ?
C41 N3 S2 118.3(4) . . ?
C58 N4 C65 108.7(5) . . ?
C58 N4 C66 124.9(7) . . ?
C65 N4 C66 126.4(6) . . ?
C35 C34 C39 119.8(7) . . ?
C35 C34 S2 120.3(6) . . ?
C39 C34 S2 119.8(6) . . ?
C34 C35 C36 120.2(8) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C37 C36 C35 121.5(8) . . ?
C37 C36 H36A 119.2 . . ?
C35 C36 H36A 119.2 . . ?
C38 C37 C36 116.9(8) . . ?
C38 C37 C40 122.2(9) . . ?
C36 C37 C40 120.9(9) . . ?
C37 C38 C39 122.4(8) . . ?
C37 C38 H38A 118.8 . . ?
C39 C38 H38A 118.8 . . ?
C34 C39 C38 119.0(7) . . ?
C34 C39 H39A 120.5 . . ?
C38 C39 H39A 120.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 120.7(8) . . ?
C42 C41 N3 118.9(7) . . ?
C46 C41 N3 120.4(7) . . ?
C41 C42 C43 119.4(9) . . ?
C41 C42 H42A 120.3 . . ?
C43 C42 H42A 120.3 . . ?
C44 C43 C42 118.0(12) . . ?
C44 C43 H43A 121.0 . . ?
C42 C43 H43A 121.0 . . ?
C45 C44 C43 123.2(15) . . ?
C45 C44 H44A 118.4 . . ?
C43 C44 H44A 118.4 . . ?
C44 C45 C46 119.4(12) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
C45 C46 C41 119.1(9) . . ?
C45 C46 H46A 120.4 . . ?
C41 C46 H46A 120.4 . . ?
C48 C47 N3 128.9(6) . . ?
C48 C47 H47A 115.6 . . ?
N3 C47 H47A 115.6 . . ?
C47 C48 C51 129.6(6) . . ?
C47 C48 C49 138.7(6) . . ?
C51 C48 C49 91.4(5) . . ?
C59 C49 C48 123.0(5) . . ?
C59 C49 C50 120.6(5) . . ?
C48 C49 C50 86.3(4) . . ?
C59 C49 H49A 108.3 . . ?
C48 C49 H49A 108.3 . . ?
C50 C49 H49A 108.3 . . ?
C52 C50 C51 119.0(5) . . ?
C52 C50 C49 120.6(5) . . ?
C51 C50 C49 88.6(4) . . ?
C52 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
C49 C50 H50A 109.0 . . ?
C48 C51 C50 87.6(5) . . ?
C48 C51 H51A 114.1 . . ?
C50 C51 H51A 114.1 . . ?
C48 C51 H51B 114.1 . . ?
C50 C51 H51B 114.1 . . ?
H51A C51 H51B 111.2 . . ?
C53 C52 C57 116.1(6) . . ?
C53 C52 C50 121.5(6) . . ?
C57 C52 C50 122.4(6) . . ?
C54 C53 C52 121.2(6) . . ?
C54 C53 H53A 119.4 . . ?
C52 C53 H53A 119.4 . . ?
C55 C54 C53 121.0(7) . . ?
C55 C54 H54A 119.5 . . ?
C53 C54 H54A 119.5 . . ?
C54 C55 C56 120.2(7) . . ?
C54 C55 Cl2 120.7(7) . . ?
C56 C55 Cl2 119.1(6) . . ?
C57 C56 C55 118.9(6) . . ?
C57 C56 H56A 120.6 . . ?
C55 C56 H56A 120.6 . . ?
C56 C57 C52 122.5(7) . . ?
C56 C57 H57A 118.7 . . ?
C52 C57 H57A 118.7 . . ?
N4 C58 C59 111.7(6) . . ?
N4 C58 H58A 124.2 . . ?
C59 C58 H58A 124.2 . . ?
C58 C59 C60 104.9(6) . . ?
C58 C59 C49 127.3(6) . . ?
C60 C59 C49 127.7(6) . . ?
C61 C60 C65 119.8(6) . . ?
C61 C60 C59 133.4(6) . . ?
C65 C60 C59 106.8(6) . . ?
C60 C61 C62 116.6(7) . . ?
C60 C61 H61A 121.7 . . ?
C62 C61 H61A 121.7 . . ?
C63 C62 C61 121.3(8) . . ?
C63 C62 H62A 119.3 . . ?
C61 C62 H62A 119.3 . . ?
C64 C63 C62 123.2(8) . . ?
C64 C63 H63A 118.4 . . ?
C62 C63 H63A 118.4 . . ?
C63 C64 C65 116.2(8) . . ?
C63 C64 H64A 121.9 . . ?
C65 C64 H64A 121.9 . . ?
N4 C65 C64 129.3(7) . . ?
N4 C65 C60 107.9(6) . . ?
C64 C65 C60 122.8(7) . . ?
N4 C66 H66A 109.5 . . ?
N4 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N4 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
O2 S1 N1 C8 -154.4(4) . . . . ?
O1 S1 N1 C8 -23.9(5) . . . . ?
C1 S1 N1 C8 90.8(5) . . . . ?
O2 S1 N1 C33 20.6(5) . . . . ?
O1 S1 N1 C33 151.1(4) . . . . ?
C1 S1 N1 C33 -94.3(5) . . . . ?
O2 S1 C1 C6 150.6(5) . . . . ?
O1 S1 C1 C6 19.8(6) . . . . ?
N1 S1 C1 C6 -95.0(5) . . . . ?
O2 S1 C1 C2 -31.4(6) . . . . ?
O1 S1 C1 C2 -162.2(5) . . . . ?
N1 S1 C1 C2 83.0(6) . . . . ?
C6 C1 C2 C3 -1.5(10) . . . . ?
S1 C1 C2 C3 -179.6(5) . . . . ?
C1 C2 C3 C4 3.0(11) . . . . ?
C2 C3 C4 C5 -3.0(11) . . . . ?
C2 C3 C4 C7 177.6(7) . . . . ?
C3 C4 C5 C6 1.7(11) . . . . ?
C7 C4 C5 C6 -179.0(7) . . . . ?
C2 C1 C6 C5 0.2(10) . . . . ?
S1 C1 C6 C5 178.2(5) . . . . ?
C4 C5 C6 C1 -0.3(11) . . . . ?
C33 N1 C8 C13 -58.5(8) . . . . ?
S1 N1 C8 C13 116.5(6) . . . . ?
C33 N1 C8 C9 122.0(6) . . . . ?
S1 N1 C8 C9 -63.0(7) . . . . ?
C13 C8 C9 C10 0.8(10) . . . . ?
N1 C8 C9 C10 -179.7(6) . . . . ?
C8 C9 C10 C11 0.8(11) . . . . ?
C9 C10 C11 C12 -1.9(12) . . . . ?
C10 C11 C12 C13 1.4(12) . . . . ?
C9 C8 C13 C12 -1.3(10) . . . . ?
N1 C8 C13 C12 179.2(6) . . . . ?
C11 C12 C13 C8 0.2(11) . . . . ?
C17 N2 C14 C15 -1.3(8) . . . . ?
C32 N2 C14 C15 176.9(7) . . . . ?
N2 C14 C15 C16 1.0(7) . . . . ?
N2 C14 C15 C22 177.9(5) . . . . ?
C14 C15 C16 C21 -179.9(7) . . . . ?
C22 C15 C16 C21 3.3(11) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C22 C15 C16 C17 -177.2(5) . . . . ?
C14 N2 C17 C18 -179.6(7) . . . . ?
C32 N2 C17 C18 2.2(12) . . . . ?
C14 N2 C17 C16 1.0(8) . . . . ?
C32 N2 C17 C16 -177.2(7) . . . . ?
C21 C16 C17 N2 179.2(6) . . . . ?
C15 C16 C17 N2 -0.4(7) . . . . ?
C21 C16 C17 C18 -0.3(10) . . . . ?
C15 C16 C17 C18 -179.9(6) . . . . ?
N2 C17 C18 C19 179.8(8) . . . . ?
C16 C17 C18 C19 -0.9(11) . . . . ?
C17 C18 C19 C20 2.7(12) . . . . ?
C18 C19 C20 C21 -3.4(12) . . . . ?
C17 C16 C21 C20 -0.5(9) . . . . ?
C15 C16 C21 C20 179.0(7) . . . . ?
C19 C20 C21 C16 2.3(10) . . . . ?
C14 C15 C22 C23 142.2(6) . . . . ?
C16 C15 C22 C23 -41.5(8) . . . . ?
C14 C15 C22 C25 -115.6(7) . . . . ?
C16 C15 C22 C25 60.7(8) . . . . ?
C15 C22 C23 C33 -62.8(9) . . . . ?
C25 C22 C23 C33 177.6(7) . . . . ?
C15 C22 C23 C24 117.5(6) . . . . ?
C25 C22 C23 C24 -2.1(5) . . . . ?
C33 C23 C24 C25 -177.6(7) . . . . ?
C22 C23 C24 C25 2.1(5) . . . . ?
C15 C22 C25 C26 120.7(6) . . . . ?
C23 C22 C25 C26 -120.3(6) . . . . ?
C15 C22 C25 C24 -117.0(6) . . . . ?
C23 C22 C25 C24 2.0(4) . . . . ?
C23 C24 C25 C26 117.3(6) . . . . ?
C23 C24 C25 C22 -2.1(5) . . . . ?
C22 C25 C26 C31 -115.2(7) . . . . ?
C24 C25 C26 C31 139.9(6) . . . . ?
C22 C25 C26 C27 63.5(8) . . . . ?
C24 C25 C26 C27 -41.4(9) . . . . ?
C31 C26 C27 C28 -1.7(10) . . . . ?
C25 C26 C27 C28 179.4(6) . . . . ?
C26 C27 C28 C29 1.0(11) . . . . ?
C27 C28 C29 C30 -1.1(12) . . . . ?
C27 C28 C29 Cl1 179.5(6) . . . . ?
C28 C29 C30 C31 1.9(13) . . . . ?
Cl1 C29 C30 C31 -178.6(6) . . . . ?
C27 C26 C31 C30 2.7(10) . . . . ?
C25 C26 C31 C30 -178.5(7) . . . . ?
C29 C30 C31 C26 -2.8(13) . . . . ?
C24 C23 C33 N1 171.3(6) . . . . ?
C22 C23 C33 N1 -8.3(11) . . . . ?
C8 N1 C33 C23 -38.7(8) . . . . ?
S1 N1 C33 C23 146.2(5) . . . . ?
O4 S2 N3 C47 -154.4(4) . . . . ?
O3 S2 N3 C47 -23.3(5) . . . . ?
C34 S2 N3 C47 91.9(5) . . . . ?
O4 S2 N3 C41 48.4(5) . . . . ?
O3 S2 N3 C41 179.4(5) . . . . ?
C34 S2 N3 C41 -65.3(5) . . . . ?
O4 S2 C34 C35 164.8(6) . . . . ?
O3 S2 C34 C35 33.6(7) . . . . ?
N3 S2 C34 C35 -80.1(7) . . . . ?
O4 S2 C34 C39 -17.8(7) . . . . ?
O3 S2 C34 C39 -148.9(6) . . . . ?
N3 S2 C34 C39 97.3(6) . . . . ?
C39 C34 C35 C36 1.9(12) . . . . ?
S2 C34 C35 C36 179.4(6) . . . . ?
C34 C35 C36 C37 -2.7(14) . . . . ?
C35 C36 C37 C38 2.6(13) . . . . ?
C35 C36 C37 C40 -177.4(8) . . . . ?
C36 C37 C38 C39 -1.8(13) . . . . ?
C40 C37 C38 C39 178.2(8) . . . . ?
C35 C34 C39 C38 -1.1(11) . . . . ?
S2 C34 C39 C38 -178.6(6) . . . . ?
C37 C38 C39 C34 1.1(13) . . . . ?
C47 N3 C41 C42 133.2(6) . . . . ?
S2 N3 C41 C42 -69.1(7) . . . . ?
C47 N3 C41 C46 -44.6(8) . . . . ?
S2 N3 C41 C46 113.0(6) . . . . ?
C46 C41 C42 C43 0.4(10) . . . . ?
N3 C41 C42 C43 -177.5(6) . . . . ?
C41 C42 C43 C44 0.9(13) . . . . ?
C42 C43 C44 C45 0.4(18) . . . . ?
C43 C44 C45 C46 -2.9(18) . . . . ?
C44 C45 C46 C41 4.0(13) . . . . ?
C42 C41 C46 C45 -2.8(10) . . . . ?
N3 C41 C46 C45 175.0(6) . . . . ?
C41 N3 C47 C48 -30.5(8) . . . . ?
S2 N3 C47 C48 172.2(5) . . . . ?
N3 C47 C48 C51 -176.2(5) . . . . ?
N3 C47 C48 C49 -5.5(12) . . . . ?
C47 C48 C49 C59 -29.6(11) . . . . ?
C51 C48 C49 C59 143.3(5) . . . . ?
C47 C48 C49 C50 -154.0(8) . . . . ?
C51 C48 C49 C50 18.8(4) . . . . ?
C59 C49 C50 C52 91.9(7) . . . . ?
C48 C49 C50 C52 -141.6(5) . . . . ?
C59 C49 C50 C51 -144.8(5) . . . . ?
C48 C49 C50 C51 -18.2(4) . . . . ?
C47 C48 C51 C50 155.0(6) . . . . ?
C49 C48 C51 C50 -18.9(4) . . . . ?
C52 C50 C51 C48 143.3(5) . . . . ?
C49 C50 C51 C48 18.6(4) . . . . ?
C51 C50 C52 C53 -143.0(6) . . . . ?
C49 C50 C52 C53 -35.7(8) . . . . ?
C51 C50 C52 C57 38.0(8) . . . . ?
C49 C50 C52 C57 145.2(5) . . . . ?
C57 C52 C53 C54 -1.4(9) . . . . ?
C50 C52 C53 C54 179.4(5) . . . . ?
C52 C53 C54 C55 2.7(9) . . . . ?
C53 C54 C55 C56 -3.0(10) . . . . ?
C53 C54 C55 Cl2 178.7(5) . . . . ?
C54 C55 C56 C57 2.0(10) . . . . ?
Cl2 C55 C56 C57 -179.7(5) . . . . ?
C55 C56 C57 C52 -0.8(10) . . . . ?
C53 C52 C57 C56 0.5(9) . . . . ?
C50 C52 C57 C56 179.6(6) . . . . ?
C65 N4 C58 C59 0.2(7) . . . . ?
C66 N4 C58 C59 178.7(6) . . . . ?
N4 C58 C59 C60 0.7(7) . . . . ?
N4 C58 C59 C49 178.0(5) . . . . ?
C48 C49 C59 C58 136.9(6) . . . . ?
C50 C49 C59 C58 -116.0(7) . . . . ?
C48 C49 C59 C60 -46.4(8) . . . . ?
C50 C49 C59 C60 60.7(8) . . . . ?
C58 C59 C60 C61 179.1(7) . . . . ?
C49 C59 C60 C61 1.8(11) . . . . ?
C58 C59 C60 C65 -1.2(6) . . . . ?
C49 C59 C60 C65 -178.5(5) . . . . ?
C65 C60 C61 C62 2.0(9) . . . . ?
C59 C60 C61 C62 -178.4(6) . . . . ?
C60 C61 C62 C63 -1.5(10) . . . . ?
C61 C62 C63 C64 0.2(12) . . . . ?
C62 C63 C64 C65 0.6(11) . . . . ?
C58 N4 C65 C64 -178.4(6) . . . . ?
C66 N4 C65 C64 3.2(11) . . . . ?
C58 N4 C65 C60 -1.0(7) . . . . ?
C66 N4 C65 C60 -179.4(6) . . . . ?
C63 C64 C65 N4 177.0(7) . . . . ?
C63 C64 C65 C60 -0.1(10) . . . . ?
C61 C60 C65 N4 -178.9(5) . . . . ?
C59 C60 C65 N4 1.4(7) . . . . ?
C61 C60 C65 C64 -1.3(9) . . . . ?
C59 C60 C65 C64 179.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1036867'
_audit_update_record             
;
2014-11-29 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 N2 O4 S'
_chemical_formula_weight         576.69

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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   6.0633(2)
_cell_length_b                   11.5428(4)
_cell_length_c                   42.4729(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2972.57(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9351
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34887
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5243
_reflns_number_gt                4577
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0364P)²+0.6970P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(7)
_chemical_absolute_configuration .
_refine_ls_number_reflns         5243
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_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 0.03062(9) 0.82435(5) 0.898941(14) 0.04654(15) Uani 1 1 d . . .
O1 O -0.1233(3) 0.78368(14) 0.92179(4) 0.0623(5) Uani 1 1 d . . .
O2 O -0.0464(3) 0.87049(14) 0.86983(4) 0.0625(4) Uani 1 1 d . . .
O3 O 0.9244(3) 1.14924(16) 0.77415(4) 0.0726(5) Uani 1 1 d . . .
O4 O 0.7669(3) 1.00586(16) 0.80232(4) 0.0647(5) Uani 1 1 d . . .
N1 N 0.1765(3) 0.92928(15) 0.91600(4) 0.0403(4) Uani 1 1 d . . .
N2 N 0.6262(3) 1.18214(17) 0.80570(4) 0.0484(4) Uani 1 1 d . . .
C1 C 0.3314(5) 0.7124(2) 0.86254(6) 0.0636(7) Uani 1 1 d . . .
H1A H 0.2942 0.7646 0.8467 0.076 Uiso 1 1 calc R . .
C2 C 0.4969(5) 0.6321(2) 0.85775(6) 0.0718(8) Uani 1 1 d . . .
H2A H 0.5707 0.6312 0.8386 0.086 Uiso 1 1 calc R . .
C3 C 0.5553(5) 0.5538(2) 0.88054(7) 0.0636(7) Uani 1 1 d . . .
C4 C 0.4427(5) 0.5565(2) 0.90843(6) 0.0686(7) Uani 1 1 d . . .
H4A H 0.4792 0.5035 0.9241 0.082 Uiso 1 1 calc R . .
C5 C 0.2764(5) 0.6357(2) 0.91403(6) 0.0587(6) Uani 1 1 d . . .
H5A H 0.2020 0.6357 0.9332 0.070 Uiso 1 1 calc R . .
C6 C 0.2220(4) 0.71434(18) 0.89097(5) 0.0451(5) Uani 1 1 d . . .
C7 C 0.3554(3) 0.97122(17) 0.89648(5) 0.0401(5) Uani 1 1 d . . .
H7A H 0.4856 0.9287 0.8958 0.048 Uiso 1 1 calc R . .
C8 C 0.3424(3) 1.06644(18) 0.87971(5) 0.0368(5) Uani 1 1 d . . .
C9 C 0.1384(3) 1.14388(17) 0.87906(5) 0.0395(5) Uani 1 1 d . . .
H9A H 0.0127 1.0953 0.8731 0.047 Uiso 1 1 calc R . .
C10 C 0.1573(4) 1.2396(2) 0.85487(5) 0.0497(6) Uani 1 1 d . . .
H10A H 0.0657 1.3038 0.8568 0.060 Uiso 1 1 calc R . .
C11 C 0.2988(4) 1.23601(19) 0.83101(5) 0.0454(5) Uani 1 1 d . . .
C12 C 0.4526(3) 1.13544(18) 0.82674(5) 0.0408(5) Uani 1 1 d . . .
H12A H 0.3761 1.0707 0.8166 0.049 Uiso 1 1 calc R . .
C13 C 0.5358(3) 1.09981(18) 0.85932(5) 0.0395(5) Uani 1 1 d . . .
H13A H 0.6362 1.0348 0.8574 0.047 Uiso 1 1 calc R . .
H13B H 0.6151 1.1637 0.8689 0.047 Uiso 1 1 calc R . .
C14 C 0.3664(4) 1.3268(2) 0.80902(5) 0.0519(6) Uani 1 1 d . . .
C15 C 0.2776(5) 1.4342(2) 0.80225(6) 0.0685(7) Uani 1 1 d . . .
H15A H 0.1437 1.4567 0.8110 0.082 Uiso 1 1 calc R . .
C16 C 0.3912(6) 1.5080(3) 0.78217(7) 0.0787(9) Uani 1 1 d . . .
H16A H 0.3321 1.5801 0.7772 0.094 Uiso 1 1 calc R . .
C17 C 0.5898(6) 1.4754(3) 0.76956(7) 0.0818(9) Uani 1 1 d . . .
H17A H 0.6643 1.5268 0.7565 0.098 Uiso 1 1 calc R . .
C18 C 0.6827(5) 1.3684(2) 0.77570(6) 0.0672(7) Uani 1 1 d . . .
H18A H 0.8171 1.3468 0.7669 0.081 Uiso 1 1 calc R . .
C19 C 0.5673(4) 1.2945(2) 0.79547(5) 0.0518(6) Uani 1 1 d . . .
C20 C 0.7862(4) 1.1153(2) 0.79243(5) 0.0537(6) Uani 1 1 d . . .
C21 C 0.9228(5) 0.9230(3) 0.78968(7) 0.0822(9) Uani 1 1 d . . .
H21A H 1.0586 0.9251 0.8017 0.099 Uiso 1 1 calc R . .
H21B H 0.9568 0.9421 0.7680 0.099 Uiso 1 1 calc R . .
C22 C 0.8252(6) 0.8074(3) 0.79140(8) 0.0971(11) Uani 1 1 d . . .
H22A H 0.9264 0.7517 0.7828 0.146 Uiso 1 1 calc R . .
H22B H 0.6905 0.8060 0.7795 0.146 Uiso 1 1 calc R . .
H22C H 0.7945 0.7885 0.8130 0.146 Uiso 1 1 calc R . .
C23 C 0.0870(4) 1.19592(19) 0.91124(5) 0.0447(5) Uani 1 1 d . . .
C24 C -0.1153(4) 1.1800(3) 0.92540(5) 0.0645(7) Uani 1 1 d . . .
H24A H -0.2200 1.1334 0.9156 0.077 Uiso 1 1 calc R . .
C25 C -0.1656(5) 1.2316(3) 0.95373(7) 0.0867(10) Uani 1 1 d . . .
H25A H -0.3029 1.2195 0.9629 0.104 Uiso 1 1 calc R . .
C26 C -0.0142(7) 1.3006(3) 0.96833(7) 0.0895(10) Uani 1 1 d . . .
H26A H -0.0498 1.3380 0.9870 0.107 Uiso 1 1 calc R . .
C27 C 0.1897(7) 1.3143(3) 0.95534(8) 0.1023(12) Uani 1 1 d . . .
H27A H 0.2965 1.3579 0.9657 0.123 Uiso 1 1 calc R . .
C28 C 0.2370(5) 1.2630(2) 0.92667(7) 0.0785(9) Uani 1 1 d . . .
H28A H 0.3751 1.2746 0.9177 0.094 Uiso 1 1 calc R . .
C29 C 0.7374(6) 0.4674(3) 0.87492(9) 0.0969(11) Uani 1 1 d . . .
H29A H 0.7566 0.4204 0.8934 0.145 Uiso 1 1 calc R . .
H29B H 0.8722 0.5078 0.8704 0.145 Uiso 1 1 calc R . .
H29C H 0.6994 0.4189 0.8574 0.145 Uiso 1 1 calc R . .
C30 C 0.2203(3) 0.91718(17) 0.94939(5) 0.0397(5) Uani 1 1 d . . .
C31 C 0.4207(4) 0.8786(2) 0.96073(5) 0.0541(6) Uani 1 1 d . . .
H31A H 0.5335 0.8592 0.9469 0.065 Uiso 1 1 calc R . .
C32 C 0.4524(5) 0.8691(2) 0.99293(6) 0.0654(7) Uani 1 1 d . . .
H32A H 0.5868 0.8423 1.0006 0.078 Uiso 1 1 calc R . .
C33 C 0.2894(5) 0.8983(2) 1.01353(6) 0.0632(7) Uani 1 1 d . . .
H33A H 0.3130 0.8928 1.0351 0.076 Uiso 1 1 calc R . .
C34 C 0.0906(4) 0.9358(2) 1.00219(6) 0.0625(7) Uani 1 1 d . . .
H34A H -0.0220 0.9542 1.0162 0.075 Uiso 1 1 calc R . .
C35 C 0.0555(4) 0.9467(2) 0.97030(5) 0.0523(6) Uani 1 1 d . . .
H35A H -0.0792 0.9739 0.9629 0.063 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 1.4251(16) . ?
S1 O1 1.4257(16) . ?
S1 N1 1.6657(19) . ?
S1 C6 1.753(2) . ?
O3 C20 1.208(3) . ?
O4 C20 1.336(3) . ?
O4 C21 1.448(3) . ?
N1 C7 1.448(3) . ?
N1 C30 1.450(3) . ?
N2 C20 1.362(3) . ?
N2 C19 1.414(3) . ?
N2 C12 1.482(3) . ?
C1 C6 1.378(3) . ?
C1 C2 1.381(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.371(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.367(4) . ?
C3 C29 1.508(4) . ?
C4 C5 1.381(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.376(3) . ?
C5 H5A 0.9300 . ?
C7 C8 1.312(3) . ?
C7 H7A 0.9300 . ?
C8 C13 1.508(3) . ?
C8 C9 1.527(3) . ?
C9 C10 1.513(3) . ?
C9 C23 1.525(3) . ?
C9 H9A 0.9800 . ?
C10 C11 1.328(3) . ?
C10 H10A 0.9300 . ?
C11 C14 1.463(3) . ?
C11 C12 1.500(3) . ?
C12 C13 1.529(3) . ?
C12 H12A 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.382(3) . ?
C14 C19 1.398(3) . ?
C15 C16 1.388(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.370(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.382(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.386(3) . ?
C18 H18A 0.9300 . ?
C21 C22 1.461(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.362(4) . ?
C23 C24 1.378(3) . ?
C24 C25 1.377(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.364(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.363(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.384(4) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.379(3) . ?
C30 C31 1.381(3) . ?
C31 C32 1.385(3) . ?
C31 H31A 0.9300 . ?
C32 C33 1.362(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.368(4) . ?
C33 H33A 0.9300 . ?
C34 C35 1.377(3) . ?
C34 H34A 0.9300 . ?
C35 H35A 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
O2 S1 O1 119.95(11) . . ?
O2 S1 N1 106.24(10) . . ?
O1 S1 N1 106.92(9) . . ?
O2 S1 C6 108.67(10) . . ?
O1 S1 C6 109.02(10) . . ?
N1 S1 C6 105.02(10) . . ?
C20 O4 C21 116.8(2) . . ?
C7 N1 C30 117.07(17) . . ?
C7 N1 S1 113.07(13) . . ?
C30 N1 S1 116.91(14) . . ?
C20 N2 C19 124.95(19) . . ?
C20 N2 C12 123.32(19) . . ?
C19 N2 C12 109.84(18) . . ?
C6 C1 C2 119.4(2) . . ?
C6 C1 H1A 120.3 . . ?
C2 C1 H1A 120.3 . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C4 C3 C2 117.9(2) . . ?
C4 C3 C29 121.2(3) . . ?
C2 C3 C29 120.9(3) . . ?
C3 C4 C5 121.9(2) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 S1 119.97(17) . . ?
C1 C6 S1 119.98(18) . . ?
C8 C7 N1 123.07(18) . . ?
C8 C7 H7A 118.5 . . ?
N1 C7 H7A 118.5 . . ?
C7 C8 C13 118.62(18) . . ?
C7 C8 C9 123.29(18) . . ?
C13 C8 C9 118.06(16) . . ?
C10 C9 C23 109.67(17) . . ?
C10 C9 C8 112.21(17) . . ?
C23 C9 C8 112.34(16) . . ?
C10 C9 H9A 107.5 . . ?
C23 C9 H9A 107.5 . . ?
C8 C9 H9A 107.5 . . ?
C11 C10 C9 123.00(19) . . ?
C11 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
C10 C11 C14 130.2(2) . . ?
C10 C11 C12 121.17(19) . . ?
C14 C11 C12 107.65(18) . . ?
N2 C12 C11 103.47(17) . . ?
N2 C12 C13 114.16(17) . . ?
C11 C12 C13 107.69(17) . . ?
N2 C12 H12A 110.4 . . ?
C11 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
C8 C13 C12 109.39(16) . . ?
C8 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
C8 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C19 119.6(2) . . ?
C15 C14 C11 131.8(2) . . ?
C19 C14 C11 108.4(2) . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 122.0(3) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C17 C18 C19 117.3(3) . . ?
C17 C18 H18A 121.4 . . ?
C19 C18 H18A 121.4 . . ?
C18 C19 C14 121.7(2) . . ?
C18 C19 N2 128.5(2) . . ?
C14 C19 N2 109.8(2) . . ?
O3 C20 O4 124.7(2) . . ?
O3 C20 N2 125.2(2) . . ?
O4 C20 N2 110.07(19) . . ?
O4 C21 C22 108.7(2) . . ?
O4 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
O4 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117.4(2) . . ?
C28 C23 C9 121.2(2) . . ?
C24 C23 C9 121.3(2) . . ?
C25 C24 C23 121.3(3) . . ?
C25 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C23 C28 C27 121.9(3) . . ?
C23 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
C3 C29 H29A 109.5 . . ?
C3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 119.5(2) . . ?
C35 C30 N1 118.26(19) . . ?
C31 C30 N1 122.22(19) . . ?
C30 C31 C32 119.5(2) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C32 C33 C34 119.4(2) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
C33 C34 C35 120.8(2) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C34 C35 C30 119.9(2) . . ?
C34 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?

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
O2 S1 N1 C7 -56.64(16) . . . . ?
O1 S1 N1 C7 174.15(14) . . . . ?
C6 S1 N1 C7 58.41(16) . . . . ?
O2 S1 N1 C30 162.92(15) . . . . ?
O1 S1 N1 C30 33.71(17) . . . . ?
C6 S1 N1 C30 -82.04(16) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C29 -179.6(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C29 C3 C4 C5 179.6(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C4 C5 C6 S1 -173.8(2) . . . . ?
C2 C1 C6 C5 -0.9(4) . . . . ?
C2 C1 C6 S1 173.7(2) . . . . ?
O2 S1 C6 C5 -162.6(2) . . . . ?
O1 S1 C6 C5 -30.2(2) . . . . ?
N1 S1 C6 C5 84.1(2) . . . . ?
O2 S1 C6 C1 22.8(2) . . . . ?
O1 S1 C6 C1 155.2(2) . . . . ?
N1 S1 C6 C1 -90.5(2) . . . . ?
C30 N1 C7 C8 -120.1(2) . . . . ?
S1 N1 C7 C8 99.5(2) . . . . ?
N1 C7 C8 C13 -177.86(18) . . . . ?
N1 C7 C8 C9 0.4(3) . . . . ?
C7 C8 C9 C10 -173.0(2) . . . . ?
C13 C8 C9 C10 5.2(3) . . . . ?
C7 C8 C9 C23 62.8(3) . . . . ?
C13 C8 C9 C23 -118.9(2) . . . . ?
C23 C9 C10 C11 144.7(2) . . . . ?
C8 C9 C10 C11 19.1(3) . . . . ?
C9 C10 C11 C14 -168.1(2) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C20 N2 C12 C11 -171.4(2) . . . . ?
C19 N2 C12 C11 -6.4(2) . . . . ?
C20 N2 C12 C13 71.8(3) . . . . ?
C19 N2 C12 C13 -123.14(19) . . . . ?
C10 C11 C12 N2 -161.0(2) . . . . ?
C14 C11 C12 N2 9.0(2) . . . . ?
C10 C11 C12 C13 -39.8(3) . . . . ?
C14 C11 C12 C13 130.20(19) . . . . ?
C7 C8 C13 C12 134.2(2) . . . . ?
C9 C8 C13 C12 -44.2(2) . . . . ?
N2 C12 C13 C8 173.77(17) . . . . ?
C11 C12 C13 C8 59.5(2) . . . . ?
C10 C11 C14 C15 -14.4(4) . . . . ?
C12 C11 C14 C15 176.9(3) . . . . ?
C10 C11 C14 C19 160.1(2) . . . . ?
C12 C11 C14 C19 -8.7(2) . . . . ?
C19 C14 C15 C16 -0.3(4) . . . . ?
C11 C14 C15 C16 173.6(3) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C17 C18 C19 C14 -0.7(4) . . . . ?
C17 C18 C19 N2 -179.2(2) . . . . ?
C15 C14 C19 C18 1.1(4) . . . . ?
C11 C14 C19 C18 -174.1(2) . . . . ?
C15 C14 C19 N2 179.9(2) . . . . ?
C11 C14 C19 N2 4.6(2) . . . . ?
C20 N2 C19 C18 -15.3(4) . . . . ?
C12 N2 C19 C18 180.0(2) . . . . ?
C20 N2 C19 C14 166.0(2) . . . . ?
C12 N2 C19 C14 1.3(2) . . . . ?
C21 O4 C20 O3 -0.8(4) . . . . ?
C21 O4 C20 N2 178.6(2) . . . . ?
C19 N2 C20 O3 13.9(4) . . . . ?
C12 N2 C20 O3 176.7(2) . . . . ?
C19 N2 C20 O4 -165.4(2) . . . . ?
C12 N2 C20 O4 -2.7(3) . . . . ?
C20 O4 C21 C22 -155.5(3) . . . . ?
C10 C9 C23 C28 -67.1(3) . . . . ?
C8 C9 C23 C28 58.4(3) . . . . ?
C10 C9 C23 C24 110.9(2) . . . . ?
C8 C9 C23 C24 -123.6(2) . . . . ?
C28 C23 C24 C25 1.3(4) . . . . ?
C9 C23 C24 C25 -176.8(2) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 -2.5(5) . . . . ?
C25 C26 C27 C28 3.3(6) . . . . ?
C24 C23 C28 C27 -0.5(4) . . . . ?
C9 C23 C28 C27 177.6(3) . . . . ?
C26 C27 C28 C23 -1.8(6) . . . . ?
C7 N1 C30 C35 141.4(2) . . . . ?
S1 N1 C30 C35 -79.8(2) . . . . ?
C7 N1 C30 C31 -37.9(3) . . . . ?
S1 N1 C30 C31 101.0(2) . . . . ?
C35 C30 C31 C32 0.6(4) . . . . ?
N1 C30 C31 C32 179.9(2) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C33 C34 C35 -1.4(4) . . . . ?
C33 C34 C35 C30 1.4(4) . . . . ?
C31 C30 C35 C34 -1.0(3) . . . . ?
N1 C30 C35 C34 179.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.031
