# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_ty48
_database_code_depnum_ccdc_archive 'CCDC 1021161'
_audit_update_record             
;
2014-09-16 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H70 N2 O4 S4'
_chemical_formula_sum            'C66 H70 N2 O4 S4'
_chemical_formula_weight         1083.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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 0.0049 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0088 0.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1085 0.1048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'

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

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

_cell_length_a                   15.1668(6)
_cell_length_b                   14.7772(7)
_cell_length_c                   12.7612(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2860.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      29.83

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.171
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   'SADABS v2012/1, Sheldrick, G.M., (2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6525
_diffrn_radiation_type           synchrotron
_diffrn_source                   'ALS Station 11.3.1'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            345676
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         30.257
_diffrn_reflns_theta_full        23.048
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11331
_reflns_number_gt                10920
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.997

_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_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)+(0.0659P)²+0.4971P] 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     SHELXL
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 5143 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.019(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11331
_refine_ls_number_parameters     400
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5000 0.83555(10) 0.56517(13) 0.0195(3) Uani 1 2 d S T P . .
C1 C 0.5000 0.92777(13) 0.58007(18) 0.0171(3) Uani 1 2 d S T P . .
C2 C 0.57921(9) 0.97553(9) 0.58569(12) 0.0179(2) Uani 1 1 d . . . . .
C3 C 0.57873(9) 1.06996(9) 0.58802(12) 0.0184(2) Uani 1 1 d . . . . .
H3 H 0.6332 1.1016 0.5915 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5000 1.11894(13) 0.58534(16) 0.0182(3) Uani 1 2 d S T P A .
C5 C 0.5000 1.22288(13) 0.57878(19) 0.0216(3) Uani 1 2 d S T P . .
C6 C 0.4389(3) 1.2598(3) 0.6665(4) 0.0378(9) Uani 0.5 1 d . . P A -1
H6A H 0.4605 1.2392 0.7348 0.057 Uiso 0.5 1 calc R U P A -1
H6B H 0.3788 1.2373 0.6555 0.057 Uiso 0.5 1 calc R U P A -1
H6C H 0.4388 1.3261 0.6645 0.057 Uiso 0.5 1 calc R U P A -1
C7 C 0.5877(3) 1.2645(2) 0.5883(5) 0.0388(10) Uani 0.5 1 d . . P A -1
H7A H 0.6149 1.2456 0.6544 0.058 Uiso 0.5 1 calc R U P A -1
H7B H 0.5818 1.3305 0.5873 0.058 Uiso 0.5 1 calc R U P A -1
H7C H 0.6248 1.2451 0.5296 0.058 Uiso 0.5 1 calc R U P A -1
C8 C 0.4561(3) 1.2515(2) 0.4741(3) 0.0358(9) Uani 0.5 1 d . . P A -1
H8A H 0.4467 1.3171 0.4740 0.054 Uiso 0.5 1 calc R U P A -1
H8B H 0.3993 1.2206 0.4667 0.054 Uiso 0.5 1 calc R U P A -1
H8C H 0.4947 1.2349 0.4155 0.054 Uiso 0.5 1 calc R U P A -1
S1 S 0.68103(2) 0.91816(2) 0.57485(3) 0.01927(8) Uani 1 1 d . . . . .
O2 O 0.65352(7) 0.96188(7) 0.80661(9) 0.01898(19) Uani 1 1 d . . . . .
C9 C 0.67256(9) 0.87255(10) 0.78576(12) 0.0177(2) Uani 1 1 d . . . . .
C10 C 0.68262(9) 0.84230(10) 0.68233(12) 0.0181(2) Uani 1 1 d . . . . .
C11 C 0.70744(10) 0.75327(10) 0.66266(13) 0.0215(3) Uani 1 1 d . . . . .
H11 H 0.7138 0.7337 0.5922 0.026 Uiso 1 1 calc R U . . .
C12 C 0.72326(11) 0.69203(10) 0.74374(14) 0.0231(3) Uani 1 1 d . . . . .
C13 C 0.70935(10) 0.72191(10) 0.84579(14) 0.0221(3) Uani 1 1 d . . . . .
H13 H 0.7171 0.6808 0.9023 0.026 Uiso 1 1 calc R U . . .
C14 C 0.68423(9) 0.81081(11) 0.86691(12) 0.0191(2) Uani 1 1 d . . . . .
C15 C 0.75949(14) 0.59722(11) 0.72056(17) 0.0308(4) Uani 1 1 d . . . . .
C16 C 0.7074(2) 0.55206(15) 0.6326(2) 0.0449(5) Uani 1 1 d . . . . .
H16A H 0.7320 0.4920 0.6185 0.067 Uiso 1 1 calc R U . . .
H16B H 0.7111 0.5892 0.5691 0.067 Uiso 1 1 calc R U . . .
H16C H 0.6455 0.5461 0.6537 0.067 Uiso 1 1 calc R U . . .
C17 C 0.85626(16) 0.60760(15) 0.6872(2) 0.0430(5) Uani 1 1 d . . . . .
H17A H 0.8893 0.6382 0.7429 0.064 Uiso 1 1 calc R U . . .
H17B H 0.8594 0.6435 0.6228 0.064 Uiso 1 1 calc R U . . .
H17C H 0.8819 0.5477 0.6747 0.064 Uiso 1 1 calc R U . . .
C18 C 0.75653(17) 0.53653(13) 0.8175(2) 0.0404(5) Uani 1 1 d . . . . .
H18A H 0.7938 0.5625 0.8725 0.061 Uiso 1 1 calc R U . . .
H18B H 0.7782 0.4761 0.7993 0.061 Uiso 1 1 calc R U . . .
H18C H 0.6957 0.5321 0.8428 0.061 Uiso 1 1 calc R U . . .
S2 S 0.68300(2) 0.84452(3) 0.99988(3) 0.02148(8) Uani 1 1 d . . . . .
O3 O 0.5000 0.77451(11) 0.93855(13) 0.0207(3) Uani 1 2 d S T P . .
C19 C 0.5000 0.85436(14) 0.99301(18) 0.0183(3) Uani 1 2 d S T P . .
C20 C 0.57925(9) 0.89538(10) 1.02194(11) 0.0180(2) Uani 1 1 d . . . . .
C21 C 0.57874(9) 0.97283(10) 1.08428(12) 0.0190(2) Uani 1 1 d . . . . .
H21 H 0.6331 1.0004 1.1030 0.023 Uiso 1 1 calc R U . . .
C22 C 0.5000 1.01071(14) 1.11974(16) 0.0182(3) Uani 1 2 d S T P . .
C23 C 0.5000 1.08553(15) 1.20214(17) 0.0198(3) Uani 1 2 d S T P . .
C24 C 0.5000 1.03737(19) 1.3089(2) 0.0308(5) Uani 1 2 d S T P . .
H24A H 0.4916 1.0820 1.3648 0.046 Uiso 0.5 1 calc R U P . .
H24B H 0.5564 1.0063 1.3190 0.046 Uiso 0.5 1 calc R U P . .
H24C H 0.4519 0.9931 1.3110 0.046 Uiso 0.5 1 calc R U P . .
C25 C 0.58141(12) 1.14583(13) 1.19379(17) 0.0296(3) Uani 1 1 d . . . . .
H25A H 0.6343 1.1101 1.2093 0.044 Uiso 1 1 calc R U . . .
H25B H 0.5766 1.1957 1.2441 0.044 Uiso 1 1 calc R U . . .
H25C H 0.5856 1.1704 1.1226 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5000 0.81655(16) 0.45447(19) 0.0252(4) Uani 1 2 d S T P . .
H26A H 0.5528 0.8441 0.4219 0.030 Uiso 0.5 1 calc R U P . .
H26B H 0.4472 0.8441 0.4219 0.030 Uiso 0.5 1 calc R U P . .
C27 C 0.5000 0.71764(17) 0.4339(2) 0.0250(4) Uani 1 2 d S T P . .
C28 C 0.5000 0.6891(2) 0.3299(3) 0.0409(7) Uani 1 2 d S T P . .
H28 H 0.5000 0.7336 0.2763 0.049 Uiso 1 2 calc R U P . .
C29 C 0.5000 0.6005(2) 0.3016(3) 0.0429(7) Uani 1 2 d S T P . .
H29 H 0.5000 0.5831 0.2299 0.051 Uiso 1 2 calc R U P . .
C30 C 0.5000 0.5378(2) 0.3791(3) 0.0400(7) Uani 1 2 d S T P . .
H30 H 0.5000 0.4755 0.3610 0.048 Uiso 1 2 calc R U P . .
C31 C 0.5000 0.5617(2) 0.4825(3) 0.0481(8) Uani 1 2 d S T P . .
H31 H 0.5000 0.5162 0.5351 0.058 Uiso 1 2 calc R U P . .
C32 C 0.5000 0.65260(19) 0.5108(3) 0.0422(7) Uani 1 2 d S T P . .
H32 H 0.5000 0.6695 0.5826 0.051 Uiso 1 2 calc R U P . .
C33 C 0.73297(10) 1.01436(11) 0.81182(14) 0.0230(3) Uani 1 1 d . . . . .
H33A H 0.7653 1.0090 0.7447 0.028 Uiso 1 1 calc R U . . .
H33B H 0.7712 0.9904 0.8682 0.028 Uiso 1 1 calc R U . . .
C34 C 0.71288(12) 1.11193(10) 0.83288(13) 0.0234(3) Uani 1 1 d . . . . .
C35 C 0.77364(13) 1.17703(13) 0.80065(17) 0.0304(3) Uani 1 1 d . . . . .
H35 H 0.8237 1.1596 0.7608 0.037 Uiso 1 1 calc R U . . .
C36 C 0.76113(16) 1.26690(13) 0.8265(2) 0.0378(4) Uani 1 1 d . . . . .
H36 H 0.8029 1.3112 0.8054 0.045 Uiso 1 1 calc R U . . .
C37 C 0.68791(17) 1.29190(14) 0.8830(2) 0.0405(5) Uani 1 1 d . . . . .
H37 H 0.6792 1.3537 0.9007 0.049 Uiso 1 1 calc R U . . .
N1 N 0.62803(19) 1.22903(14) 0.9137(2) 0.0508(6) Uani 1 1 d . . . . .
C38 C 0.63972(16) 1.13894(13) 0.88826(18) 0.0354(4) Uani 1 1 d . . . . .
H38 H 0.5970 1.0955 0.9091 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5000 0.69913(16) 1.0085(2) 0.0293(4) Uani 1 2 d S T P . .
H39A H 0.4471 0.7016 1.0539 0.035 Uiso 0.5 1 calc R U P . .
H39B H 0.5529 0.7016 1.0539 0.035 Uiso 0.5 1 calc R U P . .
C40 C 0.5000 0.61306(16) 0.9474(2) 0.0270(4) Uani 1 2 d S T P . .
C41 C 0.5000 0.53231(19) 1.0029(3) 0.0412(6) Uani 1 2 d S T P . .
H41 H 0.5000 0.5327 1.0773 0.049 Uiso 1 2 calc R U P . .
C42 C 0.5000 0.4516(2) 0.9488(4) 0.0525(9) Uani 1 2 d S T P . .
H42 H 0.5000 0.3958 0.9857 0.063 Uiso 1 2 calc R U P . .
C43 C 0.5000 0.4524(2) 0.8426(4) 0.0531(10) Uani 1 2 d S T P . .
H43 H 0.5000 0.3963 0.8062 0.064 Uiso 1 2 calc R U P . .
C44 C 0.5000 0.5310(2) 0.7860(3) 0.0405(7) Uani 1 2 d S T P . .
H44 H 0.5000 0.5299 0.7116 0.049 Uiso 1 2 calc R U P . .
C45 C 0.5000 0.61094(19) 0.8389(2) 0.0316(5) Uani 1 2 d S T P . .
H45 H 0.5000 0.6662 0.8008 0.038 Uiso 1 2 calc R U P . .


_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
O1 C1 1.376(2) . ?
O1 C26 1.440(3) . ?
C1 C2 1.3951(16) 4_655 ?
C1 C2 1.3951(16) . ?
C2 C3 1.3959(19) . ?
C2 S1 1.7671(14) . ?
C3 C4 1.3967(17) . ?
C4 C3 1.3967(17) 4_655 ?
C4 C5 1.538(3) . ?
C5 C7 1.470(4) . ?
C5 C8 1.551(4) . ?
C5 C6 1.552(4) . ?
S1 C10 1.7716(16) . ?
O2 C9 1.3772(18) . ?
O2 C33 1.4346(19) . ?
C9 C14 1.391(2) . ?
C9 C10 1.402(2) . ?
C10 C11 1.391(2) . ?
C11 C12 1.395(2) . ?
C12 C13 1.391(2) . ?
C12 C15 1.534(2) . ?
C13 C14 1.394(2) . ?
C14 S2 1.7685(16) . ?
C15 C16 1.526(4) . ?
C15 C18 1.528(3) . ?
C15 C17 1.536(3) . ?
S2 C20 1.7663(14) . ?
O3 C19 1.369(3) . ?
O3 C39 1.428(3) . ?
C19 C20 1.3958(17) 4_655 ?
C19 C20 1.3959(17) . ?
C20 C21 1.394(2) . ?
C21 C22 1.3943(17) . ?
C22 C21 1.3943(17) 4_655 ?
C22 C23 1.526(3) . ?
C23 C25 1.526(2) . ?
C23 C25 1.526(2) 4_655 ?
C23 C24 1.537(4) . ?
C26 C27 1.485(3) . ?
C27 C32 1.374(4) . ?
C27 C28 1.392(4) . ?
C28 C29 1.357(4) . ?
C29 C30 1.356(6) . ?
C30 C31 1.365(5) . ?
C31 C32 1.391(4) . ?
C33 C34 1.498(2) . ?
C34 C38 1.375(3) . ?
C34 C35 1.394(2) . ?
C35 C36 1.382(3) . ?
C36 C37 1.375(4) . ?
C37 N1 1.357(3) . ?
N1 C38 1.382(3) . ?
C39 C40 1.492(4) . ?
C40 C45 1.385(4) . ?
C40 C41 1.388(4) . ?
C41 C42 1.378(5) . ?
C42 C43 1.355(7) . ?
C43 C44 1.369(6) . ?
C44 C45 1.360(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C26 109.19(17) . . ?
O1 C1 C2 120.54(9) . 4_655 ?
O1 C1 C2 120.53(9) . . ?
C2 C1 C2 118.88(17) 4_655 . ?
C1 C2 C3 120.15(13) . . ?
C1 C2 S1 120.39(11) . . ?
C3 C2 S1 119.07(11) . . ?
C2 C3 C4 121.47(13) . . ?
C3 C4 C3 117.50(18) 4_655 . ?
C3 C4 C5 121.25(9) 4_655 . ?
C3 C4 C5 121.25(9) . . ?
C7 C5 C4 114.41(16) . . ?
C7 C5 C8 110.2(3) . . ?
C4 C5 C8 108.6(2) . . ?
C7 C5 C6 109.5(3) . . ?
C4 C5 C6 108.1(2) . . ?
C8 C5 C6 105.6(3) . . ?
C2 S1 C10 104.76(7) . . ?
C9 O2 C33 110.55(11) . . ?
O2 C9 C14 120.75(14) . . ?
O2 C9 C10 120.69(14) . . ?
C14 C9 C10 118.54(14) . . ?
C11 C10 C9 120.06(15) . . ?
C11 C10 S1 117.54(12) . . ?
C9 C10 S1 121.71(11) . . ?
C10 C11 C12 121.73(15) . . ?
C13 C12 C11 117.53(14) . . ?
C13 C12 C15 121.65(15) . . ?
C11 C12 C15 120.73(15) . . ?
C12 C13 C14 121.43(15) . . ?
C9 C14 C13 120.58(15) . . ?
C9 C14 S2 121.87(12) . . ?
C13 C14 S2 116.99(12) . . ?
C16 C15 C18 108.87(18) . . ?
C16 C15 C12 110.83(18) . . ?
C18 C15 C12 111.68(16) . . ?
C16 C15 C17 109.5(2) . . ?
C18 C15 C17 108.12(18) . . ?
C12 C15 C17 107.73(15) . . ?
C20 S2 C14 106.39(7) . . ?
C19 O3 C39 110.79(18) . . ?
O3 C19 C20 120.56(9) . 4_655 ?
O3 C19 C20 120.56(9) . . ?
C20 C19 C20 118.88(19) 4_655 . ?
C21 C20 C19 120.18(14) . . ?
C21 C20 S2 116.44(10) . . ?
C19 C20 S2 122.70(12) . . ?
C20 C21 C22 121.30(13) . . ?
C21 C22 C21 117.84(19) 4_655 . ?
C21 C22 C23 120.97(9) 4_655 . ?
C21 C22 C23 120.97(9) . . ?
C22 C23 C25 112.02(12) . . ?
C22 C23 C25 112.02(12) . 4_655 ?
C25 C23 C25 108.0(2) . 4_655 ?
C22 C23 C24 105.98(18) . . ?
C25 C23 C24 109.40(14) . . ?
C25 C23 C24 109.40(14) 4_655 . ?
O1 C26 C27 111.4(2) . . ?
C32 C27 C28 118.0(3) . . ?
C32 C27 C26 124.2(2) . . ?
C28 C27 C26 117.8(3) . . ?
C29 C28 C27 123.1(3) . . ?
C30 C29 C28 117.7(3) . . ?
C29 C30 C31 121.9(3) . . ?
C30 C31 C32 120.0(3) . . ?
C27 C32 C31 119.3(3) . . ?
O2 C33 C34 110.96(13) . . ?
C38 C34 C35 119.00(16) . . ?
C38 C34 C33 122.41(16) . . ?
C35 C34 C33 118.46(16) . . ?
C36 C35 C34 120.1(2) . . ?
C37 C36 C35 119.6(2) . . ?
N1 C37 C36 120.53(19) . . ?
C37 N1 C38 120.4(2) . . ?
C34 C38 N1 120.3(2) . . ?
O3 C39 C40 109.8(2) . . ?
C45 C40 C41 119.4(3) . . ?
C45 C40 C39 122.8(2) . . ?
C41 C40 C39 117.8(3) . . ?
C42 C41 C40 119.2(4) . . ?
C43 C42 C41 119.6(4) . . ?
C42 C43 C44 122.4(3) . . ?
C45 C44 C43 118.4(4) . . ?
C44 C45 C40 121.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 O1 C1 C2 88.73(18) . . . 4_655 ?
C26 O1 C1 C2 -88.74(18) . . . . ?
O1 C1 C2 C3 172.21(17) . . . . ?
C2 C1 C2 C3 -5.3(3) 4_655 . . . ?
O1 C1 C2 S1 -0.5(3) . . . . ?
C2 C1 C2 S1 -178.05(10) 4_655 . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
S1 C2 C3 C4 173.15(13) . . . . ?
C2 C3 C4 C3 4.6(3) . . . 4_655 ?
C2 C3 C4 C5 -174.91(17) . . . . ?
C3 C4 C5 C7 173.6(3) 4_655 . . . ?
C3 C4 C5 C7 -6.9(4) . . . . ?
C3 C4 C5 C8 -62.8(3) 4_655 . . . ?
C3 C4 C5 C8 116.6(3) . . . . ?
C3 C4 C5 C6 51.3(3) 4_655 . . . ?
C3 C4 C5 C6 -129.2(3) . . . . ?
C1 C2 S1 C10 -61.54(15) . . . . ?
C3 C2 S1 C10 125.64(13) . . . . ?
C33 O2 C9 C14 92.39(16) . . . . ?
C33 O2 C9 C10 -86.12(16) . . . . ?
O2 C9 C10 C11 175.84(13) . . . . ?
C14 C9 C10 C11 -2.7(2) . . . . ?
O2 C9 C10 S1 5.59(19) . . . . ?
C14 C9 C10 S1 -172.95(10) . . . . ?
C2 S1 C10 C11 133.15(12) . . . . ?
C2 S1 C10 C9 -56.36(13) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
S1 C10 C11 C12 170.42(13) . . . . ?
C10 C11 C12 C13 2.9(2) . . . . ?
C10 C11 C12 C15 -173.79(15) . . . . ?
C11 C12 C13 C14 -2.7(2) . . . . ?
C15 C12 C13 C14 173.97(15) . . . . ?
O2 C9 C14 C13 -175.63(13) . . . . ?
C10 C9 C14 C13 2.9(2) . . . . ?
O2 C9 C14 S2 -4.46(18) . . . . ?
C10 C9 C14 S2 174.08(10) . . . . ?
C12 C13 C14 C9 -0.2(2) . . . . ?
C12 C13 C14 S2 -171.77(13) . . . . ?
C13 C12 C15 C16 134.95(19) . . . . ?
C11 C12 C15 C16 -48.5(2) . . . . ?
C13 C12 C15 C18 13.4(3) . . . . ?
C11 C12 C15 C18 -170.05(18) . . . . ?
C13 C12 C15 C17 -105.2(2) . . . . ?
C11 C12 C15 C17 71.4(2) . . . . ?
C9 C14 S2 C20 58.74(13) . . . . ?
C13 C14 S2 C20 -129.79(12) . . . . ?
C39 O3 C19 C20 -89.50(18) . . . 4_655 ?
C39 O3 C19 C20 89.50(18) . . . . ?
O3 C19 C20 C21 -175.02(16) . . . . ?
C20 C19 C20 C21 4.0(3) 4_655 . . . ?
O3 C19 C20 S2 -4.8(3) . . . . ?
C20 C19 C20 S2 174.19(10) 4_655 . . . ?
C14 S2 C20 C21 -139.51(12) . . . . ?
C14 S2 C20 C19 49.96(16) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
S2 C20 C21 C22 -170.31(14) . . . . ?
C20 C21 C22 C21 -4.9(3) . . . 4_655 ?
C20 C21 C22 C23 169.76(17) . . . . ?
C21 C22 C23 C25 -153.53(18) 4_655 . . . ?
C21 C22 C23 C25 32.0(3) . . . . ?
C21 C22 C23 C25 -32.0(3) 4_655 . . 4_655 ?
C21 C22 C23 C25 153.53(18) . . . 4_655 ?
C21 C22 C23 C24 87.23(17) 4_655 . . . ?
C21 C22 C23 C24 -87.23(17) . . . . ?
C1 O1 C26 C27 180.000(1) . . . . ?
O1 C26 C27 C32 0.000(1) . . . . ?
O1 C26 C27 C28 180.000(1) . . . . ?
C32 C27 C28 C29 0.000(1) . . . . ?
C26 C27 C28 C29 180.000(1) . . . . ?
C27 C28 C29 C30 0.000(1) . . . . ?
C28 C29 C30 C31 0.000(1) . . . . ?
C29 C30 C31 C32 0.000(1) . . . . ?
C28 C27 C32 C31 0.000(1) . . . . ?
C26 C27 C32 C31 180.000(1) . . . . ?
C30 C31 C32 C27 0.000(1) . . . . ?
C9 O2 C33 C34 179.15(14) . . . . ?
O2 C33 C34 C38 29.1(2) . . . . ?
O2 C33 C34 C35 -155.01(16) . . . . ?
C38 C34 C35 C36 1.6(3) . . . . ?
C33 C34 C35 C36 -174.47(18) . . . . ?
C34 C35 C36 C37 -0.8(3) . . . . ?
C35 C36 C37 N1 0.1(4) . . . . ?
C36 C37 N1 C38 -0.2(4) . . . . ?
C35 C34 C38 N1 -1.6(3) . . . . ?
C33 C34 C38 N1 174.2(2) . . . . ?
C37 N1 C38 C34 1.0(4) . . . . ?
C19 O3 C39 C40 180.000(1) . . . . ?
O3 C39 C40 C45 0.000(2) . . . . ?
O3 C39 C40 C41 180.000(2) . . . . ?
C45 C40 C41 C42 0.000(2) . . . . ?
C39 C40 C41 C42 180.000(2) . . . . ?
C40 C41 C42 C43 0.000(2) . . . . ?
C41 C42 C43 C44 0.000(2) . . . . ?
C42 C43 C44 C45 0.000(2) . . . . ?
C43 C44 C45 C40 0.000(1) . . . . ?
C41 C40 C45 C44 0.000(2) . . . . ?
C39 C40 C45 C44 180.000(1) . . . . ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4


