# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cd17398
_database_code_depnum_ccdc_archive 'CCDC 1563064'
_audit_update_record             
;
2017-07-19 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H60 Cl2 N2 O4 S2'
_chemical_formula_weight         827.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.984(3)
_cell_length_b                   14.070(4)
_cell_length_c                   14.277(4)
_cell_angle_alpha                61.576(5)
_cell_angle_beta                 82.569(6)
_cell_angle_gamma                62.486(5)
_cell_volume                     2176.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2477
_cell_measurement_theta_min      4.910
_cell_measurement_theta_max      45.195

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.289
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12099
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.633
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             7649
_reflns_number_gt                5414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1250P)²+0.9682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7649
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2208
_refine_ls_wR_factor_gt          0.1976
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.60196(7) 0.28293(9) 0.32338(8) 0.0532(3) Uani 1 1 d . . . . .
S2 S 1.34316(8) 0.06615(10) -0.17700(8) 0.0585(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6916(2) 0.5914(3) 0.0356(3) 0.2059(12) Uani 1 1 d . . . . .
Cl2 Cl 0.4737(3) 0.6672(5) 0.0682(4) 0.296(2) Uani 1 1 d . . . . .
N1 N 0.7269(2) 0.2565(3) 0.2977(2) 0.0476(7) Uani 1 1 d . . . . .
N2 N 1.2655(2) 0.0938(3) -0.0882(2) 0.0512(7) Uani 1 1 d . . . . .
O1 O 0.5597(2) 0.3790(3) 0.3505(2) 0.0692(8) Uani 1 1 d . . . . .
O2 O 0.5496(2) 0.2970(3) 0.2351(2) 0.0705(8) Uani 1 1 d . . . . .
O3 O 1.2924(2) 0.0343(3) -0.2293(2) 0.0743(8) Uani 1 1 d . . . . .
O4 O 1.4504(2) -0.0173(3) -0.1222(2) 0.0751(9) Uani 1 1 d . . . . .
C1 C 0.7951(3) 0.2455(4) 0.3755(3) 0.0495(9) Uani 1 1 d . . . . .
H1A H 0.8124 0.1700 0.4413 0.059 Uiso 1 1 calc R U . . .
H1B H 0.7554 0.3121 0.3922 0.059 Uiso 1 1 calc R U . . .
C2 C 0.8991(2) 0.2477(3) 0.3325(2) 0.0373(7) Uani 1 1 d . . . . .
C3 C 0.9254(2) 0.2409(3) 0.2423(2) 0.0357(7) Uani 1 1 d . . . . .
C4 C 0.8667(2) 0.2102(3) 0.1874(2) 0.0369(7) Uani 1 1 d . . . . .
H4 H 0.8271 0.2825 0.1196 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7868(3) 0.1700(3) 0.2558(3) 0.0446(8) Uani 1 1 d . . . . .
H5A H 0.7373 0.1712 0.2130 0.054 Uiso 1 1 calc R U . . .
H5B H 0.8249 0.0881 0.3142 0.054 Uiso 1 1 calc R U . . .
C6 C 0.9606(3) 0.1140(3) 0.1630(3) 0.0411(7) Uani 1 1 d . . . . .
H6A H 0.9428 0.1241 0.0943 0.049 Uiso 1 1 calc R U . . .
H6B H 0.9742 0.0329 0.2180 0.049 Uiso 1 1 calc R U . . .
C7 C 1.0635(2) 0.1327(3) 0.1604(2) 0.0367(7) Uani 1 1 d . . . . .
C8 C 1.0181(2) 0.2461(3) 0.1776(2) 0.0359(7) Uani 1 1 d . . . . .
C9 C 1.0852(3) 0.3035(3) 0.1768(3) 0.0502(9) Uani 1 1 d . . . . .
H9A H 1.0735 0.3338 0.2278 0.060 Uiso 1 1 calc R U . . .
H9B H 1.1598 0.2696 0.1617 0.060 Uiso 1 1 calc R U . . .
C10 C 0.9980(3) 0.3693(3) 0.0875(3) 0.0477(8) Uani 1 1 d . . . . .
H10A H 1.0194 0.3752 0.0183 0.057 Uiso 1 1 calc R U . . .
H10B H 0.9331 0.4395 0.0844 0.057 Uiso 1 1 calc R U . . .
C11 C 0.9655(3) 0.2603(3) 0.3980(2) 0.0376(7) Uani 1 1 d . . . . .
H11 H 1.0391 0.2342 0.3771 0.045 Uiso 1 1 calc R U . . .
C12 C 0.9748(3) 0.1787(3) 0.5188(3) 0.0510(9) Uani 1 1 d . . . . .
H12A H 0.9030 0.2007 0.5422 0.061 Uiso 1 1 calc R U . . .
H12B H 1.0063 0.0946 0.5338 0.061 Uiso 1 1 calc R U . . .
C13 C 1.0453(3) 0.1913(4) 0.5811(3) 0.0601(10) Uani 1 1 d . . . . .
H13A H 1.0478 0.1409 0.6573 0.072 Uiso 1 1 calc R U . . .
H13B H 1.1187 0.1627 0.5621 0.072 Uiso 1 1 calc R U . . .
C14 C 1.0014(3) 0.3217(4) 0.5572(3) 0.0584(10) Uani 1 1 d . . . . .
H14A H 1.0495 0.3276 0.5951 0.070 Uiso 1 1 calc R U . . .
H14B H 0.9307 0.3480 0.5823 0.070 Uiso 1 1 calc R U . . .
C15 C 0.9916(4) 0.4039(4) 0.4383(3) 0.0593(10) Uani 1 1 d . . . . .
H15A H 1.0634 0.3836 0.4149 0.071 Uiso 1 1 calc R U . . .
H15B H 0.9588 0.4877 0.4244 0.071 Uiso 1 1 calc R U . . .
C16 C 0.9227(3) 0.3913(3) 0.3741(3) 0.0487(8) Uani 1 1 d . . . . .
H16A H 0.8485 0.4212 0.3912 0.058 Uiso 1 1 calc R U . . .
H16B H 0.9221 0.4411 0.2982 0.058 Uiso 1 1 calc R U . . .
C17 C 1.1427(3) 0.0238(3) 0.2613(3) 0.0485(8) Uani 1 1 d . . . . .
H17A H 1.1914 0.0465 0.2781 0.058 Uiso 1 1 calc R U . . .
H17B H 1.1017 0.0038 0.3217 0.058 Uiso 1 1 calc R U . . .
C18 C 1.2087(3) -0.0872(3) 0.2448(3) 0.0588(10) Uani 1 1 d . . . . .
H18A H 1.1602 -0.1069 0.2232 0.071 Uiso 1 1 calc R U . . .
H18B H 1.2514 -0.1563 0.3117 0.071 Uiso 1 1 calc R U . . .
C19 C 1.2843(3) -0.0624(3) 0.1584(3) 0.0586(10) Uani 1 1 d . . . . .
H19A H 1.3577 -0.1021 0.1924 0.070 Uiso 1 1 calc R U . . .
H19B H 1.2850 -0.0965 0.1130 0.070 Uiso 1 1 calc R U . . .
C20 C 1.2476(3) 0.0733(3) 0.0900(3) 0.0448(8) Uani 1 1 d . . . . .
H20 H 1.2638 0.1003 0.1351 0.054 Uiso 1 1 calc R U . . .
C21 C 1.1247(2) 0.1414(3) 0.0610(2) 0.0371(7) Uani 1 1 d . . . . .
C22 C 1.0820(2) 0.1969(3) -0.0408(2) 0.0393(7) Uani 1 1 d . . . . .
C23 C 1.1525(3) 0.1868(4) -0.1291(3) 0.0538(9) Uani 1 1 d . . . . .
H23A H 1.1222 0.1676 -0.1712 0.065 Uiso 1 1 calc R U . . .
H23B H 1.1511 0.2650 -0.1763 0.065 Uiso 1 1 calc R U . . .
C24 C 1.3082(3) 0.1043(4) -0.0069(3) 0.0527(9) Uani 1 1 d . . . . .
H24A H 1.2981 0.1865 -0.0351 0.063 Uiso 1 1 calc R U . . .
H24B H 1.3852 0.0489 0.0130 0.063 Uiso 1 1 calc R U . . .
C25 C 0.9628(3) 0.2770(3) -0.0819(2) 0.0398(7) Uani 1 1 d . . . . .
H25 H 0.9253 0.2892 -0.0226 0.048 Uiso 1 1 calc R U . . .
C26 C 0.9390(3) 0.4035(3) -0.1747(3) 0.0534(9) Uani 1 1 d . . . . .
H26A H 0.9724 0.4391 -0.1546 0.064 Uiso 1 1 calc R U . . .
H26B H 0.9701 0.3960 -0.2371 0.064 Uiso 1 1 calc R U . . .
C27 C 0.8175(3) 0.4863(4) -0.2027(3) 0.0710(12) Uani 1 1 d . . . . .
H27A H 0.7876 0.5005 -0.1427 0.085 Uiso 1 1 calc R U . . .
H27B H 0.8043 0.5641 -0.2639 0.085 Uiso 1 1 calc R U . . .
C28 C 0.7613(4) 0.4310(5) -0.2287(4) 0.0832(14) Uani 1 1 d . . . . .
H28A H 0.7821 0.4302 -0.2959 0.100 Uiso 1 1 calc R U . . .
H28B H 0.6834 0.4815 -0.2382 0.100 Uiso 1 1 calc R U . . .
C29 C 0.7884(3) 0.3022(4) -0.1422(4) 0.0672(11) Uani 1 1 d . . . . .
H29A H 0.7563 0.2683 -0.1663 0.081 Uiso 1 1 calc R U . . .
H29B H 0.7576 0.3040 -0.0778 0.081 Uiso 1 1 calc R U . . .
C30 C 0.9106(3) 0.2215(4) -0.1164(3) 0.0522(9) Uani 1 1 d . . . . .
H30A H 0.9411 0.2143 -0.1791 0.063 Uiso 1 1 calc R U . . .
H30B H 0.9260 0.1408 -0.0591 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6081(3) 0.1519(3) 0.4378(3) 0.0478(8) Uani 1 1 d . . . . .
C32 C 0.6356(3) 0.0470(4) 0.4319(3) 0.0592(10) Uani 1 1 d . . . . .
H32 H 0.6509 0.0452 0.3672 0.071 Uiso 1 1 calc R U . . .
C33 C 0.6399(3) -0.0547(4) 0.5223(4) 0.0634(11) Uani 1 1 d . . . . .
H33 H 0.6586 -0.1249 0.5180 0.076 Uiso 1 1 calc R U . . .
C34 C 0.6169(3) -0.0545(4) 0.6196(3) 0.0571(10) Uani 1 1 d . . . . .
C35 C 0.5897(3) 0.0506(4) 0.6238(3) 0.0595(10) Uani 1 1 d . . . . .
H35 H 0.5731 0.0527 0.6882 0.071 Uiso 1 1 calc R U . . .
C36 C 0.5865(3) 0.1527(4) 0.5348(3) 0.0562(10) Uani 1 1 d . . . . .
H36 H 0.5698 0.2221 0.5400 0.067 Uiso 1 1 calc R U . . .
C37 C 0.6182(4) -0.1646(4) 0.7169(4) 0.0818(13) Uani 1 1 d . . . . .
H37A H 0.6894 -0.2154 0.7562 0.123 Uiso 1 1 calc R U . . .
H37B H 0.5997 -0.2093 0.6949 0.123 Uiso 1 1 calc R U . . .
H37C H 0.5663 -0.1393 0.7618 0.123 Uiso 1 1 calc R U . . .
C38 C 1.3449(3) 0.2025(4) -0.2744(3) 0.0546(10) Uani 1 1 d . . . . .
C39 C 1.2948(3) 0.2607(4) -0.3775(3) 0.0650(11) Uani 1 1 d . . . . .
H39 H 1.2586 0.2290 -0.3949 0.078 Uiso 1 1 calc R U . . .
C40 C 1.2984(3) 0.3661(4) -0.4546(3) 0.0674(11) Uani 1 1 d . . . . .
H40 H 1.2648 0.4042 -0.5237 0.081 Uiso 1 1 calc R U . . .
C41 C 1.3512(3) 0.4160(4) -0.4308(3) 0.0588(10) Uani 1 1 d . . . . .
C42 C 1.3991(3) 0.3572(4) -0.3266(3) 0.0677(11) Uani 1 1 d . . . . .
H42 H 1.4342 0.3896 -0.3087 0.081 Uiso 1 1 calc R U . . .
C43 C 1.3966(3) 0.2531(4) -0.2495(3) 0.0642(11) Uani 1 1 d . . . . .
H43 H 1.4295 0.2159 -0.1802 0.077 Uiso 1 1 calc R U . . .
C44 C 1.3563(4) 0.5289(4) -0.5157(4) 0.0767(13) Uani 1 1 d . . . . .
H44A H 1.4048 0.5101 -0.5654 0.115 Uiso 1 1 calc R U . . .
H44B H 1.3822 0.5598 -0.4829 0.115 Uiso 1 1 calc R U . . .
H44C H 1.2851 0.5892 -0.5531 0.115 Uiso 1 1 calc R U . . .
C45 C 0.5667(9) 0.6215(16) 0.0023(9) 0.276(8) Uani 1 1 d . . . . .
H45A H 0.5452 0.6826 -0.0726 0.331 Uiso 1 1 calc R U . . .
H45B H 0.5708 0.5482 0.0080 0.331 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.423(3) . ?
S1 O2 1.425(3) . ?
S1 N1 1.640(3) . ?
S1 C31 1.760(4) . ?
S2 O3 1.418(3) . ?
S2 O4 1.429(3) . ?
S2 N2 1.630(3) . ?
S2 C38 1.763(4) . ?
Cl1 C45 1.672(10) . ?
Cl2 C45 1.574(12) . ?
N1 C1 1.464(4) . ?
N1 C5 1.469(4) . ?
N2 C23 1.467(4) . ?
N2 C24 1.467(4) . ?
C1 C2 1.511(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.328(4) . ?
C2 C11 1.519(4) . ?
C3 C8 1.501(4) . ?
C3 C4 1.513(4) . ?
C4 C5 1.515(4) . ?
C4 C6 1.539(4) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.571(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C21 1.541(4) . ?
C7 C17 1.547(5) . ?
C7 C8 1.551(4) . ?
C8 C9 1.491(4) . ?
C8 C10 1.503(4) . ?
C9 C10 1.485(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.519(4) . ?
C11 C12 1.531(5) . ?
C11 H11 0.9800 . ?
C12 C13 1.527(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.510(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.511(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.529(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.519(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.534(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.521(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C24 1.511(5) . ?
C20 C21 1.527(4) . ?
C20 H20 0.9800 . ?
C21 C22 1.339(4) . ?
C22 C25 1.509(4) . ?
C22 C23 1.517(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.535(5) . ?
C25 C30 1.539(5) . ?
C25 H25 0.9800 . ?
C26 C27 1.518(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.510(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.519(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.522(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.383(5) . ?
C31 C32 1.387(5) . ?
C32 C33 1.378(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(5) . ?
C34 C37 1.504(6) . ?
C35 C36 1.377(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.384(5) . ?
C38 C43 1.393(5) . ?
C39 C40 1.383(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.388(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.386(6) . ?
C41 C44 1.498(6) . ?
C42 C43 1.364(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?

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 119.96(19) . . ?
O1 S1 N1 106.79(15) . . ?
O2 S1 N1 106.56(16) . . ?
O1 S1 C31 107.70(17) . . ?
O2 S1 C31 107.77(17) . . ?
N1 S1 C31 107.50(16) . . ?
O3 S2 O4 120.01(19) . . ?
O3 S2 N2 106.88(16) . . ?
O4 S2 N2 106.53(16) . . ?
O3 S2 C38 107.03(18) . . ?
O4 S2 C38 107.68(18) . . ?
N2 S2 C38 108.26(16) . . ?
C1 N1 C5 112.6(3) . . ?
C1 N1 S1 116.3(2) . . ?
C5 N1 S1 118.6(2) . . ?
C23 N2 C24 111.1(3) . . ?
C23 N2 S2 116.0(2) . . ?
C24 N2 S2 118.9(2) . . ?
N1 C1 C2 111.2(3) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C11 124.9(3) . . ?
C1 C2 C11 115.2(2) . . ?
C2 C3 C8 132.7(3) . . ?
C2 C3 C4 123.5(3) . . ?
C8 C3 C4 103.5(2) . . ?
C3 C4 C5 111.9(2) . . ?
C3 C4 C6 102.7(2) . . ?
C5 C4 C6 115.6(3) . . ?
C3 C4 H4 108.8 . . ?
C5 C4 H4 108.8 . . ?
C6 C4 H4 108.8 . . ?
N1 C5 C4 106.6(3) . . ?
N1 C5 H5A 110.4 . . ?
C4 C5 H5A 110.4 . . ?
N1 C5 H5B 110.4 . . ?
C4 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C4 C6 C7 107.2(2) . . ?
C4 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
C4 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
C21 C7 C17 108.4(2) . . ?
C21 C7 C8 115.3(2) . . ?
C17 C7 C8 106.9(2) . . ?
C21 C7 C6 115.7(2) . . ?
C17 C7 C6 107.3(3) . . ?
C8 C7 C6 102.6(2) . . ?
C9 C8 C3 126.6(3) . . ?
C9 C8 C10 59.5(2) . . ?
C3 C8 C10 116.1(3) . . ?
C9 C8 C7 123.0(3) . . ?
C3 C8 C7 104.3(2) . . ?
C10 C8 C7 122.0(3) . . ?
C10 C9 C8 60.7(2) . . ?
C10 C9 H9A 117.7 . . ?
C8 C9 H9A 117.7 . . ?
C10 C9 H9B 117.7 . . ?
C8 C9 H9B 117.7 . . ?
H9A C9 H9B 114.8 . . ?
C9 C10 C8 59.8(2) . . ?
C9 C10 H10A 117.8 . . ?
C8 C10 H10A 117.8 . . ?
C9 C10 H10B 117.8 . . ?
C8 C10 H10B 117.8 . . ?
H10A C10 H10B 114.9 . . ?
C16 C11 C2 112.3(3) . . ?
C16 C11 C12 110.0(3) . . ?
C2 C11 C12 112.9(3) . . ?
C16 C11 H11 107.1 . . ?
C2 C11 H11 107.1 . . ?
C12 C11 H11 107.1 . . ?
C13 C12 C11 111.1(3) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 111.3(3) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 110.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.5(3) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 112.0(3) . . ?
C11 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C11 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C7 111.5(3) . . ?
C18 C17 H17A 109.3 . . ?
C7 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C7 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 110.3(3) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 111.2(3) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C24 C20 C19 113.6(3) . . ?
C24 C20 C21 112.7(3) . . ?
C19 C20 C21 110.0(3) . . ?
C24 C20 H20 106.7 . . ?
C19 C20 H20 106.7 . . ?
C21 C20 H20 106.7 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 C7 127.6(3) . . ?
C20 C21 C7 112.1(3) . . ?
C21 C22 C25 125.6(3) . . ?
C21 C22 C23 121.8(3) . . ?
C25 C22 C23 112.6(3) . . ?
N2 C23 C22 113.0(3) . . ?
N2 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
N2 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N2 C24 C20 108.3(3) . . ?
N2 C24 H24A 110.0 . . ?
C20 C24 H24A 110.0 . . ?
N2 C24 H24B 110.0 . . ?
C20 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C22 C25 C26 112.8(3) . . ?
C22 C25 C30 114.5(3) . . ?
C26 C25 C30 108.5(3) . . ?
C22 C25 H25 106.9 . . ?
C26 C25 H25 106.9 . . ?
C30 C25 H25 106.9 . . ?
C27 C26 C25 110.8(3) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 111.2(4) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 112.9(3) . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C30 111.2(3) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 C25 109.7(3) . . ?
C29 C30 H30A 109.7 . . ?
C25 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C25 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C36 C31 C32 119.5(4) . . ?
C36 C31 S1 120.1(3) . . ?
C32 C31 S1 120.4(3) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 121.5(4) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 118.0(4) . . ?
C35 C34 C37 121.0(4) . . ?
C33 C34 C37 121.0(4) . . ?
C34 C35 C36 121.6(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 119.0(4) . . ?
C39 C38 S2 120.1(3) . . ?
C43 C38 S2 120.9(3) . . ?
C38 C39 C40 120.1(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 121.3(4) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 117.5(4) . . ?
C42 C41 C44 121.8(4) . . ?
C40 C41 C44 120.7(4) . . ?
C43 C42 C41 122.2(4) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 C38 120.0(4) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl2 C45 Cl1 118.0(7) . . ?
Cl2 C45 H45A 107.8 . . ?
Cl1 C45 H45A 107.8 . . ?
Cl2 C45 H45B 107.8 . . ?
Cl1 C45 H45B 107.8 . . ?
H45A C45 H45B 107.1 . . ?

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
O1 S1 N1 C1 47.4(3) . . . . ?
O2 S1 N1 C1 176.7(3) . . . . ?
C31 S1 N1 C1 -68.0(3) . . . . ?
O1 S1 N1 C5 -173.4(3) . . . . ?
O2 S1 N1 C5 -44.1(3) . . . . ?
C31 S1 N1 C5 71.3(3) . . . . ?
O3 S2 N2 C23 -56.0(3) . . . . ?
O4 S2 N2 C23 174.5(3) . . . . ?
C38 S2 N2 C23 59.0(3) . . . . ?
O3 S2 N2 C24 167.4(3) . . . . ?
O4 S2 N2 C24 38.0(3) . . . . ?
C38 S2 N2 C24 -77.6(3) . . . . ?
C5 N1 C1 C2 50.3(4) . . . . ?
S1 N1 C1 C2 -168.1(2) . . . . ?
N1 C1 C2 C3 -9.6(5) . . . . ?
N1 C1 C2 C11 169.2(3) . . . . ?
C1 C2 C3 C8 176.9(3) . . . . ?
C11 C2 C3 C8 -1.8(5) . . . . ?
C1 C2 C3 C4 -10.4(5) . . . . ?
C11 C2 C3 C4 170.8(3) . . . . ?
C2 C3 C4 C5 -8.6(4) . . . . ?
C8 C3 C4 C5 165.9(3) . . . . ?
C2 C3 C4 C6 -133.1(3) . . . . ?
C8 C3 C4 C6 41.3(3) . . . . ?
C1 N1 C5 C4 -68.6(3) . . . . ?
S1 N1 C5 C4 150.8(2) . . . . ?
C3 C4 C5 N1 45.3(3) . . . . ?
C6 C4 C5 N1 162.3(3) . . . . ?
C3 C4 C6 C7 -23.0(3) . . . . ?
C5 C4 C6 C7 -145.0(3) . . . . ?
C4 C6 C7 C21 -129.6(3) . . . . ?
C4 C6 C7 C17 109.2(3) . . . . ?
C4 C6 C7 C8 -3.2(3) . . . . ?
C2 C3 C8 C9 -23.5(5) . . . . ?
C4 C3 C8 C9 162.8(3) . . . . ?
C2 C3 C8 C10 -93.5(4) . . . . ?
C4 C3 C8 C10 92.8(3) . . . . ?
C2 C3 C8 C7 129.3(4) . . . . ?
C4 C3 C8 C7 -44.4(3) . . . . ?
C21 C7 C8 C9 -50.6(4) . . . . ?
C17 C7 C8 C9 69.9(4) . . . . ?
C6 C7 C8 C9 -177.3(3) . . . . ?
C21 C7 C8 C3 155.4(3) . . . . ?
C17 C7 C8 C3 -84.1(3) . . . . ?
C6 C7 C8 C3 28.7(3) . . . . ?
C21 C7 C8 C10 21.4(4) . . . . ?
C17 C7 C8 C10 142.0(3) . . . . ?
C6 C7 C8 C10 -105.3(3) . . . . ?
C3 C8 C9 C10 -101.4(3) . . . . ?
C7 C8 C9 C10 110.5(3) . . . . ?
C3 C8 C10 C9 118.8(3) . . . . ?
C7 C8 C10 C9 -112.2(3) . . . . ?
C3 C2 C11 C16 97.9(4) . . . . ?
C1 C2 C11 C16 -80.9(3) . . . . ?
C3 C2 C11 C12 -137.0(3) . . . . ?
C1 C2 C11 C12 44.2(4) . . . . ?
C16 C11 C12 C13 -55.6(4) . . . . ?
C2 C11 C12 C13 178.1(3) . . . . ?
C11 C12 C13 C14 57.1(4) . . . . ?
C12 C13 C14 C15 -56.5(4) . . . . ?
C13 C14 C15 C16 55.2(4) . . . . ?
C2 C11 C16 C15 -178.6(3) . . . . ?
C12 C11 C16 C15 54.8(4) . . . . ?
C14 C15 C16 C11 -55.1(4) . . . . ?
C21 C7 C17 C18 -44.1(4) . . . . ?
C8 C7 C17 C18 -168.9(3) . . . . ?
C6 C7 C17 C18 81.6(3) . . . . ?
C7 C17 C18 C19 65.7(4) . . . . ?
C17 C18 C19 C20 -18.3(4) . . . . ?
C18 C19 C20 C24 -171.0(3) . . . . ?
C18 C19 C20 C21 -43.6(4) . . . . ?
C24 C20 C21 C22 15.0(4) . . . . ?
C19 C20 C21 C22 -112.8(3) . . . . ?
C24 C20 C21 C7 -166.7(3) . . . . ?
C19 C20 C21 C7 65.4(3) . . . . ?
C17 C7 C21 C22 159.1(3) . . . . ?
C8 C7 C21 C22 -81.2(4) . . . . ?
C6 C7 C21 C22 38.5(4) . . . . ?
C17 C7 C21 C20 -19.0(3) . . . . ?
C8 C7 C21 C20 100.7(3) . . . . ?
C6 C7 C21 C20 -139.6(3) . . . . ?
C20 C21 C22 C25 -173.8(3) . . . . ?
C7 C21 C22 C25 8.3(5) . . . . ?
C20 C21 C22 C23 4.6(5) . . . . ?
C7 C21 C22 C23 -173.4(3) . . . . ?
C24 N2 C23 C22 -47.2(4) . . . . ?
S2 N2 C23 C22 173.0(2) . . . . ?
C21 C22 C23 N2 11.1(5) . . . . ?
C25 C22 C23 N2 -170.3(3) . . . . ?
C23 N2 C24 C20 66.6(4) . . . . ?
S2 N2 C24 C20 -154.9(2) . . . . ?
C19 C20 C24 N2 76.7(4) . . . . ?
C21 C20 C24 N2 -49.3(4) . . . . ?
C21 C22 C25 C26 124.9(3) . . . . ?
C23 C22 C25 C26 -53.6(4) . . . . ?
C21 C22 C25 C30 -110.3(4) . . . . ?
C23 C22 C25 C30 71.2(4) . . . . ?
C22 C25 C26 C27 -172.0(3) . . . . ?
C30 C25 C26 C27 60.1(4) . . . . ?
C25 C26 C27 C28 -56.0(4) . . . . ?
C26 C27 C28 C29 52.3(5) . . . . ?
C27 C28 C29 C30 -53.3(5) . . . . ?
C28 C29 C30 C25 57.1(4) . . . . ?
C22 C25 C30 C29 172.6(3) . . . . ?
C26 C25 C30 C29 -60.4(4) . . . . ?
O1 S1 C31 C36 -7.4(3) . . . . ?
O2 S1 C31 C36 -138.1(3) . . . . ?
N1 S1 C31 C36 107.4(3) . . . . ?
O1 S1 C31 C32 173.2(3) . . . . ?
O2 S1 C31 C32 42.4(3) . . . . ?
N1 S1 C31 C32 -72.1(3) . . . . ?
C36 C31 C32 C33 0.6(5) . . . . ?
S1 C31 C32 C33 -179.9(3) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
C32 C33 C34 C37 177.9(4) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C37 C34 C35 C36 -178.9(4) . . . . ?
C34 C35 C36 C31 1.7(5) . . . . ?
C32 C31 C36 C35 -1.6(5) . . . . ?
S1 C31 C36 C35 178.9(3) . . . . ?
O3 S2 C38 C39 4.2(3) . . . . ?
O4 S2 C38 C39 134.5(3) . . . . ?
N2 S2 C38 C39 -110.7(3) . . . . ?
O3 S2 C38 C43 -175.5(3) . . . . ?
O4 S2 C38 C43 -45.2(3) . . . . ?
N2 S2 C38 C43 69.6(3) . . . . ?
C43 C38 C39 C40 1.3(5) . . . . ?
S2 C38 C39 C40 -178.4(3) . . . . ?
C38 C39 C40 C41 -0.4(6) . . . . ?
C39 C40 C41 C42 -0.7(6) . . . . ?
C39 C40 C41 C44 178.9(4) . . . . ?
C40 C41 C42 C43 0.8(6) . . . . ?
C44 C41 C42 C43 -178.7(4) . . . . ?
C41 C42 C43 C38 0.1(6) . . . . ?
C39 C38 C43 C42 -1.2(5) . . . . ?
S2 C38 C43 C42 178.5(3) . . . . ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4

