# Electronic Supplementary Material (ESI) for ChemComm.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1051308'
_audit_update_record             
;
2015-02-26 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
N,N?-((2,2?-dimethyl)propyl)bis(3',4'-diethyl-[2,2':5',2''-terthiophen]-5-yl)salcylidenimine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H50 N2 O2 S6'
_chemical_formula_sum            'C51 H50 N2 O2 S6'
_chemical_formula_weight         915.29

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           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   37.2150(82)
_cell_length_b                   14.1010(31)
_cell_length_c                   9.6190(21)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5950(55)
_cell_angle_gamma                90.00
_cell_volume                     5014.3(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.1945
_cell_measurement_theta_max      27.5281

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
' Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan. '

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21154
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         24.89
_reflns_number_total             4347
_reflns_number_gt                2828
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear 1.40 (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear 1.40 (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear 1.40 (Rigaku Inc., 2008)'
_computing_structure_solution    
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep3v2 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          SQUEEZE

_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)+(0.0905P)²+5.0699P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4347
_refine_ls_number_parameters     318
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1927
_refine_ls_wR_factor_gt          0.1699
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.022
_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
S2 S 0.71974(3) 0.93778(7) 0.40016(11) 0.0419(3) Uani 1 1 d . . .
S3 S 0.79401(3) 0.84930(8) 0.76434(12) 0.0458(3) Uani 1 1 d . . .
O1 O 0.95074(8) 0.8867(2) 1.1836(3) 0.0515(8) Uani 1 1 d . . .
H1 H 0.9644 0.9341 1.1827 0.077 Uiso 1 1 calc R . .
C15 C 0.82476(12) 0.9909(3) 0.6652(5) 0.0553(12) Uani 1 1 d . . .
H15 H 0.8416 1.0395 0.6506 0.066 Uiso 1 1 calc R . .
C7 C 0.64595(13) 0.7466(3) 0.5022(5) 0.0617(14) Uani 1 1 d . . .
H7A H 0.6547 0.6855 0.5439 0.074 Uiso 1 1 calc R . .
H7B H 0.6337 0.7335 0.4072 0.074 Uiso 1 1 calc R . .
C16 C 0.83090(11) 0.9247(3) 0.7686(4) 0.0446(11) Uani 1 1 d . . .
C17 C 0.86238(11) 0.9147(3) 0.8737(4) 0.0388(10) Uani 1 1 d . . .
C12 C 0.73510(11) 0.8791(3) 0.5544(4) 0.0409(10) Uani 1 1 d . . .
C14 C 0.79129(13) 0.9811(4) 0.5822(5) 0.0621(14) Uani 1 1 d . . .
H14 H 0.7838 1.0215 0.5052 0.075 Uiso 1 1 calc R . .
C13 C 0.77055(12) 0.9080(3) 0.6226(4) 0.0435(11) Uani 1 1 d . . .
C18 C 0.86884(12) 0.8311(3) 0.9558(4) 0.0450(11) Uani 1 1 d . . .
H18 H 0.8526 0.7793 0.9398 0.054 Uiso 1 1 calc R . .
C10 C 0.71659(14) 0.7438(3) 0.7126(5) 0.0598(13) Uani 1 1 d . . .
H10A H 0.7019 0.6860 0.6916 0.072 Uiso 1 1 calc R . .
H10B H 0.7424 0.7248 0.7246 0.072 Uiso 1 1 calc R . .
C21 C 0.92247(12) 0.8966(3) 1.0841(4) 0.0433(11) Uani 1 1 d . . .
N1 N 0.97195(9) 1.0529(2) 1.1124(4) 0.0455(9) Uani 1 1 d . . .
C4 C 0.65455(12) 0.8924(3) 0.2557(5) 0.0449(10) Uani 1 1 d DU . .
C11 C 0.70996(12) 0.8131(3) 0.5889(5) 0.0486(11) Uani 1 1 d . . .
C5 C 0.67921(11) 0.8754(3) 0.3815(5) 0.0427(11) Uani 1 1 d . . .
C25 C 0.99879(11) 1.1282(3) 1.1172(5) 0.0474(11) Uani 1 1 d . . .
H25A H 0.9934 1.1692 1.0339 0.057 Uiso 1 1 calc R . .
H25B H 1.0229 1.0997 1.1128 0.057 Uiso 1 1 calc R . .
C26 C 1.0000 1.1899(4) 1.2500 0.0468(16) Uani 1 2 d S . .
C6 C 0.67794(12) 0.8118(3) 0.4912(5) 0.0477(11) Uani 1 1 d . . .
C22 C 0.91770(11) 0.9809(3) 1.0002(4) 0.0386(10) Uani 1 1 d . . .
C19 C 0.89781(13) 0.8228(3) 1.0573(5) 0.0477(11) Uani 1 1 d . . .
H19 H 0.9010 0.7659 1.1100 0.057 Uiso 1 1 calc R . .
C9 C 0.70701(14) 0.7875(4) 0.8472(6) 0.0693(15) Uani 1 1 d . . .
H9A H 0.7221 0.8435 0.8700 0.104 Uiso 1 1 calc R . .
H9B H 0.7112 0.7411 0.9232 0.104 Uiso 1 1 calc R . .
H9C H 0.6815 0.8062 0.8357 0.104 Uiso 1 1 calc R . .
C8 C 0.61886(14) 0.7899(4) 0.5914(5) 0.0715(16) Uani 1 1 d . . .
H8A H 0.6307 0.8014 0.6862 0.107 Uiso 1 1 calc R A .
H8B H 0.5986 0.7461 0.5957 0.107 Uiso 1 1 calc R . .
H8C H 0.6099 0.8500 0.5498 0.107 Uiso 1 1 calc R . .
C27 C 1.03396(12) 1.2520(3) 1.2566(6) 0.0619(14) Uani 1 1 d . . .
H27A H 1.0333 1.2897 1.1707 0.093 Uiso 1 1 calc R . .
H27B H 1.0555 1.2115 1.2657 0.093 Uiso 1 1 calc R . .
H27C H 1.0348 1.2944 1.3375 0.093 Uiso 1 1 calc R . .
C24 C 0.94465(12) 1.0555(3) 1.0184(5) 0.0433(11) Uani 1 1 d . . .
H24 H 0.9419 1.1088 0.9578 0.052 Uiso 1 1 calc R . .
C23 C 0.88808(11) 0.9874(3) 0.8999(4) 0.0416(10) Uani 1 1 d . . .
H23 H 0.8849 1.0438 0.8459 0.050 Uiso 1 1 calc R . .
C2 C 0.6348(5) 0.929(3) 0.023(2) 0.060(4) Uani 0.60 1 d PDU A 1
H2 H 0.6372 0.9409 -0.0729 0.071 Uiso 0.60 1 calc PR A 1
C1 C 0.6022(5) 0.919(2) 0.074(2) 0.061(3) Uani 0.60 1 d PDU A 1
H1A H 0.5793 0.9287 0.0210 0.073 Uiso 0.60 1 calc PR A 1
S1 S 0.60841(9) 0.8862(7) 0.2421(6) 0.0616(11) Uani 0.60 1 d PDU A 1
C3 C 0.6652(7) 0.920(2) 0.129(2) 0.062(5) Uani 0.60 1 d PDU A 1
H3 H 0.6896 0.9312 0.1144 0.074 Uiso 0.60 1 calc PR A 1
C1A C 0.6294(7) 0.939(5) 0.016(3) 0.060(6) Uani 0.40 1 d PDU A 2
H1B H 0.6250 0.9636 -0.0763 0.073 Uiso 0.40 1 calc PR A 2
C2A C 0.6033(7) 0.907(3) 0.095(3) 0.067(6) Uani 0.40 1 d PDU A 2
H2A H 0.5785 0.9009 0.0596 0.080 Uiso 0.40 1 calc PR A 2
C3A C 0.6175(6) 0.882(4) 0.238(3) 0.066(6) Uani 0.40 1 d PDU A 2
H3A H 0.6032 0.8625 0.3083 0.080 Uiso 0.40 1 calc PR A 2
S1A S 0.6701(2) 0.9266(8) 0.1085(8) 0.0517(15) Uani 0.40 1 d PDU A 2


_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
S2 C5 1.737(4) . ?
S2 C12 1.737(4) . ?
S3 C16 1.734(4) . ?
S3 C13 1.742(4) . ?
O1 C21 1.346(5) . ?
O1 H1 0.8400 . ?
C15 C16 1.364(6) . ?
C15 C14 1.407(6) . ?
C15 H15 0.9500 . ?
C7 C6 1.518(6) . ?
C7 C8 1.525(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C16 C17 1.464(6) . ?
C17 C23 1.405(6) . ?
C17 C18 1.423(6) . ?
C12 C11 1.387(6) . ?
C12 C13 1.462(6) . ?
C14 C13 1.371(6) . ?
C14 H14 0.9500 . ?
C18 C19 1.374(6) . ?
C18 H18 0.9500 . ?
C10 C9 1.513(6) . ?
C10 C11 1.538(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C21 C19 1.392(6) . ?
C21 C22 1.437(6) . ?
N1 C24 1.281(5) . ?
N1 C25 1.455(5) . ?
C4 C3 1.375(18) . ?
C4 C3A 1.38(2) . ?
C4 C5 1.452(6) . ?
C4 S1A 1.662(7) . ?
C4 S1 1.709(5) . ?
C11 C6 1.430(6) . ?
C5 C6 1.390(6) . ?
C25 C26 1.542(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.533(5) . ?
C26 C27 1.533(5) 2_757 ?
C26 C25 1.542(5) 2_757 ?
C22 C23 1.382(6) . ?
C22 C24 1.450(6) . ?
C19 H19 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?
C2 C1 1.369(12) . ?
C2 C3 1.44(3) . ?
C2 H2 0.9500 . ?
C1 S1 1.675(18) . ?
C1 H1A 0.9500 . ?
C3 H3 0.9500 . ?
C1A C2A 1.377(15) . ?
C1A S1A 1.68(2) . ?
C1A H1B 0.9500 . ?
C2A C3A 1.45(3) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?

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
C5 S2 C12 92.5(2) . . ?
C16 S3 C13 92.9(2) . . ?
C21 O1 H1 109.5 . . ?
C16 C15 C14 114.2(4) . . ?
C16 C15 H15 122.9 . . ?
C14 C15 H15 122.9 . . ?
C6 C7 C8 111.8(4) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C15 C16 C17 128.6(4) . . ?
C15 C16 S3 109.7(3) . . ?
C17 C16 S3 121.7(3) . . ?
C23 C17 C18 115.9(4) . . ?
C23 C17 C16 121.8(4) . . ?
C18 C17 C16 122.3(4) . . ?
C11 C12 C13 132.7(4) . . ?
C11 C12 S2 111.0(3) . . ?
C13 C12 S2 116.2(3) . . ?
C13 C14 C15 113.8(4) . . ?
C13 C14 H14 123.1 . . ?
C15 C14 H14 123.1 . . ?
C14 C13 C12 126.2(4) . . ?
C14 C13 S3 109.4(3) . . ?
C12 C13 S3 124.3(3) . . ?
C19 C18 C17 122.3(4) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C9 C10 C11 111.8(4) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
O1 C21 C19 119.9(4) . . ?
O1 C21 C22 121.4(4) . . ?
C19 C21 C22 118.6(4) . . ?
C24 N1 C25 119.2(4) . . ?
C3 C4 C3A 108(2) . . ?
C3 C4 C5 124.3(11) . . ?
C3A C4 C5 128.0(13) . . ?
C3A C4 S1A 111.4(10) . . ?
C5 C4 S1A 120.6(5) . . ?
C3 C4 S1 109.6(10) . . ?
C5 C4 S1 126.1(4) . . ?
S1A C4 S1 113.3(5) . . ?
C12 C11 C6 112.7(4) . . ?
C12 C11 C10 124.0(4) . . ?
C6 C11 C10 123.2(4) . . ?
C6 C5 C4 131.7(4) . . ?
C6 C5 S2 110.7(3) . . ?
C4 C5 S2 117.4(3) . . ?
N1 C25 C26 113.1(3) . . ?
N1 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N1 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C27 110.3(5) . 2_757 ?
C27 C26 C25 107.6(3) . . ?
C27 C26 C25 110.0(3) 2_757 . ?
C27 C26 C25 110.0(3) . 2_757 ?
C27 C26 C25 107.6(3) 2_757 2_757 ?
C25 C26 C25 111.3(5) . 2_757 ?
C5 C6 C11 113.1(4) . . ?
C5 C6 C7 122.6(4) . . ?
C11 C6 C7 124.3(4) . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 C24 121.5(4) . . ?
C21 C22 C24 119.5(4) . . ?
C18 C19 C21 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C21 C19 H19 119.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C24 C22 123.1(4) . . ?
N1 C24 H24 118.4 . . ?
C22 C24 H24 118.4 . . ?
C22 C23 C17 123.3(4) . . ?
C22 C23 H23 118.3 . . ?
C17 C23 H23 118.3 . . ?
C1 C2 C3 113.1(18) . . ?
C1 C2 H2 123.5 . . ?
C3 C2 H2 123.5 . . ?
C2 C1 S1 110.2(17) . . ?
C2 C1 H1A 124.9 . . ?
S1 C1 H1A 124.9 . . ?
C1 S1 C4 94.9(7) . . ?
C4 C3 C2 111.8(17) . . ?
C4 C3 H3 124.1 . . ?
C2 C3 H3 124.1 . . ?
C2A C1A S1A 109(2) . . ?
C2A C1A H1B 125.5 . . ?
S1A C1A H1B 125.5 . . ?
C1A C2A C3A 113(2) . . ?
C1A C2A H2A 123.3 . . ?
C3A C2A H2A 123.3 . . ?
C4 C3A C2A 110.1(18) . . ?
C4 C3A H3A 124.9 . . ?
C2A C3A H3A 124.9 . . ?
C4 S1A C1A 95.7(10) . . ?

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
C14 C15 C16 C17 -179.3(4) . . . . ?
C14 C15 C16 S3 -0.8(5) . . . . ?
C13 S3 C16 C15 0.0(3) . . . . ?
C13 S3 C16 C17 178.7(3) . . . . ?
C15 C16 C17 C23 14.1(7) . . . . ?
S3 C16 C17 C23 -164.3(3) . . . . ?
C15 C16 C17 C18 -166.1(4) . . . . ?
S3 C16 C17 C18 15.6(5) . . . . ?
C5 S2 C12 C11 0.7(3) . . . . ?
C5 S2 C12 C13 -178.6(3) . . . . ?
C16 C15 C14 C13 1.5(7) . . . . ?
C15 C14 C13 C12 -178.3(4) . . . . ?
C15 C14 C13 S3 -1.4(6) . . . . ?
C11 C12 C13 C14 -173.8(5) . . . . ?
S2 C12 C13 C14 5.3(6) . . . . ?
C11 C12 C13 S3 9.7(7) . . . . ?
S2 C12 C13 S3 -171.2(2) . . . . ?
C16 S3 C13 C14 0.8(4) . . . . ?
C16 S3 C13 C12 177.8(4) . . . . ?
C23 C17 C18 C19 1.8(6) . . . . ?
C16 C17 C18 C19 -178.0(4) . . . . ?
C13 C12 C11 C6 177.9(4) . . . . ?
S2 C12 C11 C6 -1.2(5) . . . . ?
C13 C12 C11 C10 -6.1(7) . . . . ?
S2 C12 C11 C10 174.8(3) . . . . ?
C9 C10 C11 C12 86.7(5) . . . . ?
C9 C10 C11 C6 -97.7(5) . . . . ?
C3 C4 C5 C6 -146.6(16) . . . . ?
C3A C4 C5 C6 32(3) . . . . ?
S1A C4 C5 C6 -147.4(6) . . . . ?
S1 C4 C5 C6 36.1(8) . . . . ?
C3 C4 C5 S2 28.3(16) . . . . ?
C3A C4 C5 S2 -154(3) . . . . ?
S1A C4 C5 S2 27.6(6) . . . . ?
S1 C4 C5 S2 -149.0(5) . . . . ?
C12 S2 C5 C6 0.0(3) . . . . ?
C12 S2 C5 C4 -176.0(3) . . . . ?
C24 N1 C25 C26 113.7(4) . . . . ?
N1 C25 C26 C27 168.6(4) . . . . ?
N1 C25 C26 C27 -71.2(5) . . . 2_757 ?
N1 C25 C26 C25 48.0(3) . . . 2_757 ?
C4 C5 C6 C11 174.5(4) . . . . ?
S2 C5 C6 C11 -0.7(5) . . . . ?
C4 C5 C6 C7 -4.1(7) . . . . ?
S2 C5 C6 C7 -179.3(3) . . . . ?
C12 C11 C6 C5 1.2(5) . . . . ?
C10 C11 C6 C5 -174.8(4) . . . . ?
C12 C11 C6 C7 179.8(4) . . . . ?
C10 C11 C6 C7 3.8(7) . . . . ?
C8 C7 C6 C5 -93.7(5) . . . . ?
C8 C7 C6 C11 87.8(6) . . . . ?
O1 C21 C22 C23 -179.7(4) . . . . ?
C19 C21 C22 C23 2.5(6) . . . . ?
O1 C21 C22 C24 2.8(6) . . . . ?
C19 C21 C22 C24 -175.0(4) . . . . ?
C17 C18 C19 C21 -0.3(6) . . . . ?
O1 C21 C19 C18 -179.7(4) . . . . ?
C22 C21 C19 C18 -1.9(6) . . . . ?
C25 N1 C24 C22 176.2(4) . . . . ?
C23 C22 C24 N1 178.3(4) . . . . ?
C21 C22 C24 N1 -4.2(6) . . . . ?
C21 C22 C23 C17 -1.0(6) . . . . ?
C24 C22 C23 C17 176.5(3) . . . . ?
C18 C17 C23 C22 -1.2(6) . . . . ?
C16 C17 C23 C22 178.7(4) . . . . ?
C3 C2 C1 S1 -7(4) . . . . ?
C2 C1 S1 C4 4(3) . . . . ?
C3 C4 S1 C1 0.0(17) . . . . ?
C5 C4 S1 C1 177.7(10) . . . . ?
S1A C4 S1 C1 0.9(12) . . . . ?
C3A C4 C3 C2 0(4) . . . . ?
C5 C4 C3 C2 179(2) . . . . ?
S1 C4 C3 C2 -4(3) . . . . ?
C1 C2 C3 C4 7(4) . . . . ?
S1A C1A C2A C3A 7(6) . . . . ?
C3 C4 C3A C2A -2(4) . . . . ?
C5 C4 C3A C2A -180(2) . . . . ?
S1A C4 C3A C2A -1(4) . . . . ?
C1A C2A C3A C4 -4(6) . . . . ?
C3 C4 S1A C1A 13(25) . . . . ?
C3A C4 S1A C1A 4(3) . . . . ?
C5 C4 S1A C1A -177(2) . . . . ?
S1 C4 S1A C1A 0(2) . . . . ?
C2A C1A S1A C4 -6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.89
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.065
