# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_20150109_art2_0m
_database_code_depnum_ccdc_archive 'CCDC 1408228'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H56 N4 O8 S2'
_chemical_formula_weight         1001.19

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                   22.612(3)
_cell_length_b                   11.4854(13)
_cell_length_c                   20.156(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.160(2)
_cell_angle_gamma                90.00
_cell_volume                     5167.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    5593
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          .298
_exptl_crystal_size_mid          .241
_exptl_crystal_size_min          .232
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS (Bruker 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      125(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26224
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.84
_reflns_number_total             4982
_reflns_number_gt                3334
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0796P)²+4.5009P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4982
_refine_ls_number_parameters     377
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_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
C1 C 0.66326(12) 0.3711(2) 0.52914(13) 0.0247(6) Uani 1 1 d . . .
C2 C 0.68640(12) 0.3022(2) 0.58567(13) 0.0260(6) Uani 1 1 d . . .
H2 H 0.6681 0.3077 0.6249 0.031 Uiso 1 1 calc R . .
C3 C 0.73368(12) 0.2284(2) 0.58631(13) 0.0243(6) Uani 1 1 d . . .
C4 C 0.75636(13) 0.1640(2) 0.64878(14) 0.0267(6) Uani 1 1 d . . .
C5 C 0.83467(13) 0.0778(2) 0.59211(13) 0.0272(6) Uani 1 1 d . . .
C6 C 0.73844(11) 0.2835(2) 0.47157(13) 0.0219(6) Uani 1 1 d . . .
C7 C 0.68931(12) 0.3599(2) 0.47104(13) 0.0226(6) Uani 1 1 d . . .
C8 C 0.82379(14) 0.0133(3) 0.70762(14) 0.0336(7) Uani 1 1 d . . .
H8 H 0.8522 -0.0452 0.6937 0.040 Uiso 1 1 calc R . .
C9 C 0.77328(18) -0.0561(3) 0.73060(18) 0.0530(10) Uani 1 1 d . . .
H9A H 0.7914 -0.1192 0.7606 0.064 Uiso 1 1 calc R . .
H9B H 0.7516 -0.0041 0.7577 0.064 Uiso 1 1 calc R . .
C10 C 0.85941(17) 0.0832(3) 0.76381(16) 0.0515(10) Uani 1 1 d . . .
H10A H 0.8324 0.1409 0.7798 0.062 Uiso 1 1 calc R . .
H10B H 0.8734 0.0300 0.8017 0.062 Uiso 1 1 calc R . .
C11 C 0.7282(2) -0.1098(4) 0.6762(2) 0.0656(12) Uani 1 1 d . . .
H11A H 0.7491 -0.1581 0.6471 0.098 Uiso 1 1 calc R . .
H11B H 0.7060 -0.0481 0.6494 0.098 Uiso 1 1 calc R . .
H11C H 0.7003 -0.1581 0.6966 0.098 Uiso 1 1 calc R . .
C12 C 0.91284(18) 0.1468(4) 0.74558(19) 0.0717(13) Uani 1 1 d . . .
H12A H 0.8995 0.2029 0.7097 0.108 Uiso 1 1 calc R . .
H12B H 0.9403 0.0908 0.7301 0.108 Uiso 1 1 calc R . .
H12C H 0.9335 0.1882 0.7851 0.108 Uiso 1 1 calc R . .
C13 C 0.61458(12) 0.4515(3) 0.54038(13) 0.0267(6) Uani 1 1 d . . .
C14 C 0.56413(12) 0.4228(3) 0.56634(13) 0.0273(6) Uani 1 1 d . . .
H14 H 0.5531 0.3450 0.5747 0.033 Uiso 1 1 calc R . .
C15 C 0.53003(13) 0.5211(3) 0.57944(14) 0.0286(7) Uani 1 1 d . . .
H15 H 0.4931 0.5157 0.5960 0.034 Uiso 1 1 calc R . .
C16 C 0.55545(12) 0.6240(2) 0.56594(13) 0.0255(6) Uani 1 1 d . . .
C17 C 0.53393(13) 0.7429(3) 0.57424(14) 0.0284(7) Uani 1 1 d . . .
C18 C 0.57066(13) 0.8399(3) 0.57040(15) 0.0358(7) Uani 1 1 d . . .
H18 H 0.6105 0.8280 0.5623 0.043 Uiso 1 1 calc R . .
C19 C 0.55107(14) 0.9530(3) 0.57804(16) 0.0377(8) Uani 1 1 d . . .
H19 H 0.5764 1.0178 0.5743 0.045 Uiso 1 1 calc R . .
C20 C 0.49320(13) 0.9681(3) 0.59125(16) 0.0334(7) Uani 1 1 d . . .
C21 C 0.45683(13) 0.8724(3) 0.59625(15) 0.0321(7) Uani 1 1 d . . .
C22 C 0.47555(12) 0.7599(3) 0.58772(14) 0.0281(7) Uani 1 1 d . . .
H22 H 0.4496 0.6958 0.5909 0.034 Uiso 1 1 calc R . .
C23 C 0.39888(14) 0.9150(3) 0.61300(17) 0.0372(8) Uani 1 1 d . A .
C24 C 0.45913(14) 1.0751(3) 0.60235(17) 0.0399(8) Uani 1 1 d . A .
N1 N 0.80281(10) 0.0861(2) 0.64649(11) 0.0267(5) Uani 1 1 d . . .
N2 N 0.40301(11) 1.0362(2) 0.61513(16) 0.0458(7) Uani 1 1 d DU . .
O1 O 0.73460(9) 0.17813(19) 0.69975(10) 0.0367(5) Uani 1 1 d . . .
O2 O 0.88046(9) 0.02101(19) 0.59765(10) 0.0368(5) Uani 1 1 d . . .
O3 O 0.35599(9) 0.8583(2) 0.62308(12) 0.0438(6) Uani 1 1 d . . .
O4 O 0.47452(10) 1.1759(2) 0.60132(13) 0.0481(6) Uani 1 1 d . . .
S1 S 0.62149(3) 0.60058(7) 0.53487(4) 0.0319(2) Uani 1 1 d . . .
C25 C 0.3543(5) 1.1055(10) 0.6350(4) 0.0463(9) Uani 0.501(4) 1 d PDU A 1
H25 H 0.3672 1.1870 0.6271 0.056 Uiso 0.501(4) 1 calc PR A 1
C26 C 0.2949(3) 1.0953(6) 0.5854(3) 0.0313(15) Uani 0.501(4) 1 d PD A 1
H26A H 0.2763 1.0208 0.5957 0.038 Uiso 0.501(4) 1 calc PR A 1
H26B H 0.2684 1.1580 0.5973 0.038 Uiso 0.501(4) 1 calc PR A 1
C28 C 0.3527(3) 1.1055(10) 0.7035(3) 0.062(2) Uani 0.501(4) 1 d PDU A 1
H28A H 0.3477 1.0248 0.7189 0.074 Uiso 0.501(4) 1 calc PR A 1
H28B H 0.3179 1.1517 0.7127 0.074 Uiso 0.501(4) 1 calc PR A 1
C27 C 0.2914(12) 1.100(2) 0.5105(6) 0.040(4) Uani 0.501(4) 1 d PD A 1
H27A H 0.3067 1.1746 0.4975 0.061 Uiso 0.501(4) 1 calc PR A 1
H27B H 0.2496 1.0903 0.4890 0.061 Uiso 0.501(4) 1 calc PR A 1
H27C H 0.3155 1.0364 0.4960 0.061 Uiso 0.501(4) 1 calc PR A 1
C29 C 0.4099(4) 1.1568(10) 0.7417(5) 0.065(2) Uani 0.501(4) 1 d PDU A 1
H29A H 0.4422 1.0993 0.7443 0.097 Uiso 0.501(4) 1 calc PR A 1
H29B H 0.4037 1.1779 0.7872 0.097 Uiso 0.501(4) 1 calc PR A 1
H29C H 0.4209 1.2265 0.7184 0.097 Uiso 0.501(4) 1 calc PR A 1
C25B C 0.3577(5) 1.1195(10) 0.6335(5) 0.0462(9) Uani 0.501(4) 1 d PDU A 2
H25B H 0.3265 1.0634 0.6434 0.055 Uiso 0.501(4) 1 calc PR A 2
C26B C 0.3265(4) 1.1764(7) 0.5816(3) 0.054(2) Uani 0.499(4) 1 d PD A 2
H26C H 0.3541 1.2306 0.5636 0.065 Uiso 0.499(4) 1 calc PR A 2
H26D H 0.2958 1.2243 0.5988 0.065 Uiso 0.499(4) 1 calc PR A 2
C28B C 0.3758(4) 1.1730(7) 0.7028(3) 0.0503(17) Uani 0.499(4) 1 d PDU A 2
H28C H 0.3386 1.2049 0.7157 0.060 Uiso 0.499(4) 1 calc PR A 2
H28D H 0.4013 1.2409 0.6964 0.060 Uiso 0.499(4) 1 calc PR A 2
C27B C 0.2957(12) 1.104(2) 0.5247(8) 0.055(5) Uani 0.499(4) 1 d PD A 2
H27D H 0.3254 1.0560 0.5067 0.083 Uiso 0.499(4) 1 calc PR A 2
H27E H 0.2755 1.1550 0.4892 0.083 Uiso 0.499(4) 1 calc PR A 2
H27F H 0.2662 1.0534 0.5409 0.083 Uiso 0.499(4) 1 calc PR A 2
C29B C 0.4078(4) 1.1085(8) 0.7646(4) 0.0507(17) Uani 0.499(4) 1 d PDU A 2
H29D H 0.3793 1.0577 0.7825 0.076 Uiso 0.499(4) 1 calc PR A 2
H29E H 0.4243 1.1651 0.7991 0.076 Uiso 0.499(4) 1 calc PR A 2
H29F H 0.4404 1.0615 0.7520 0.076 Uiso 0.499(4) 1 calc PR 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
C1 C7 1.398(4) . ?
C1 C2 1.417(4) . ?
C1 C13 1.481(4) . ?
C2 C3 1.363(4) . ?
C2 H2 0.9500 . ?
C3 C6 1.418(4) 7_656 ?
C3 C4 1.480(4) . ?
C4 O1 1.218(3) . ?
C4 N1 1.386(4) . ?
C5 O2 1.214(3) . ?
C5 N1 1.407(3) . ?
C5 C7 1.486(4) 7_656 ?
C6 C6 1.410(5) 7_656 ?
C6 C7 1.414(4) . ?
C6 C3 1.418(4) 7_656 ?
C7 C5 1.486(4) 7_656 ?
C8 N1 1.502(3) . ?
C8 C10 1.512(4) . ?
C8 C9 1.525(5) . ?
C8 H8 1.0000 . ?
C9 C11 1.505(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.507(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.369(4) . ?
C13 S1 1.725(3) . ?
C14 C15 1.415(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.361(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.468(4) . ?
C16 S1 1.730(3) . ?
C17 C18 1.399(4) . ?
C17 C22 1.403(4) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(4) . ?
C20 C24 1.486(4) . ?
C21 C22 1.378(4) . ?
C21 C23 1.487(4) . ?
C22 H22 0.9500 . ?
C23 O3 1.212(4) . ?
C23 N2 1.396(4) . ?
C24 O4 1.210(4) . ?
C24 N2 1.407(4) . ?
N2 C25 1.466(12) . ?
N2 C25B 1.490(12) . ?
C25 C28 1.387(9) . ?
C25 C26 1.546(8) . ?
C25 H25 1.0000 . ?
C26 C27 1.499(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 C29 1.517(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C25B C26B 1.335(13) . ?
C25B C28B 1.522(14) . ?
C25B H25B 1.0000 . ?
C26B C27B 1.497(10) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C28B C29B 1.530(7) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?

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
C7 C1 C2 118.1(2) . . ?
C7 C1 C13 127.4(2) . . ?
C2 C1 C13 114.4(2) . . ?
C3 C2 C1 122.9(3) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C2 C3 C6 120.2(2) . 7_656 ?
C2 C3 C4 118.9(2) . . ?
C6 C3 C4 120.8(2) 7_656 . ?
O1 C4 N1 121.6(2) . . ?
O1 C4 C3 121.3(3) . . ?
N1 C4 C3 117.1(2) . . ?
O2 C5 N1 120.0(2) . . ?
O2 C5 C7 121.8(3) . 7_656 ?
N1 C5 C7 118.2(2) . 7_656 ?
C6 C6 C7 122.3(3) 7_656 . ?
C6 C6 C3 117.4(3) 7_656 7_656 ?
C7 C6 C3 120.4(2) . 7_656 ?
C1 C7 C6 119.1(2) . . ?
C1 C7 C5 121.9(2) . 7_656 ?
C6 C7 C5 119.0(2) . 7_656 ?
N1 C8 C10 112.3(3) . . ?
N1 C8 C9 112.7(3) . . ?
C10 C8 C9 112.7(3) . . ?
N1 C8 H8 106.1 . . ?
C10 C8 H8 106.1 . . ?
C9 C8 H8 106.1 . . ?
C11 C9 C8 116.5(3) . . ?
C11 C9 H9A 108.2 . . ?
C8 C9 H9A 108.2 . . ?
C11 C9 H9B 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C12 C10 C8 115.3(3) . . ?
C12 C10 H10A 108.5 . . ?
C8 C10 H10A 108.5 . . ?
C12 C10 H10B 108.5 . . ?
C8 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C1 126.4(3) . . ?
C14 C13 S1 110.7(2) . . ?
C1 C13 S1 122.1(2) . . ?
C13 C14 C15 113.0(3) . . ?
C13 C14 H14 123.5 . . ?
C15 C14 H14 123.5 . . ?
C16 C15 C14 113.3(3) . . ?
C16 C15 H15 123.3 . . ?
C14 C15 H15 123.3 . . ?
C15 C16 C17 128.8(3) . . ?
C15 C16 S1 110.7(2) . . ?
C17 C16 S1 120.4(2) . . ?
C18 C17 C22 119.0(3) . . ?
C18 C17 C16 121.6(3) . . ?
C22 C17 C16 119.4(3) . . ?
C19 C18 C17 122.4(3) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 117.8(3) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 C24 108.5(3) . . ?
C19 C20 C24 131.3(3) . . ?
C22 C21 C20 122.4(3) . . ?
C22 C21 C23 129.5(3) . . ?
C20 C21 C23 108.0(3) . . ?
C21 C22 C17 118.2(3) . . ?
C21 C22 H22 120.9 . . ?
C17 C22 H22 120.9 . . ?
O3 C23 N2 125.6(3) . . ?
O3 C23 C21 128.2(3) . . ?
N2 C23 C21 106.2(3) . . ?
O4 C24 N2 125.2(3) . . ?
O4 C24 C20 129.1(3) . . ?
N2 C24 C20 105.6(3) . . ?
C4 N1 C5 123.7(2) . . ?
C4 N1 C8 118.3(2) . . ?
C5 N1 C8 117.8(2) . . ?
C23 N2 C24 111.7(2) . . ?
C23 N2 C25 120.0(5) . . ?
C24 N2 C25 128.1(5) . . ?
C23 N2 C25B 127.0(5) . . ?
C24 N2 C25B 121.1(5) . . ?
C13 S1 C16 92.24(14) . . ?
C28 C25 N2 114.3(7) . . ?
C28 C25 C26 119.1(9) . . ?
N2 C25 C26 113.3(6) . . ?
C28 C25 H25 102.3 . . ?
N2 C25 H25 102.3 . . ?
C26 C25 H25 102.3 . . ?
C27 C26 C25 123.4(12) . . ?
C27 C26 H26A 106.5 . . ?
C25 C26 H26A 106.5 . . ?
C27 C26 H26B 106.5 . . ?
C25 C26 H26B 106.5 . . ?
H26A C26 H26B 106.5 . . ?
C25 C28 C29 110.5(8) . . ?
C25 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C26B C25B N2 114.8(8) . . ?
C26B C25B C28B 123.5(9) . . ?
N2 C25B C28B 113.1(7) . . ?
C26B C25B H25B 99.9 . . ?
N2 C25B H25B 99.9 . . ?
C28B C25B H25B 99.9 . . ?
C25B C26B C27B 116.8(13) . . ?
C25B C26B H26C 108.1 . . ?
C27B C26B H26C 108.1 . . ?
C25B C26B H26D 108.1 . . ?
C27B C26B H26D 108.1 . . ?
H26C C26B H26D 107.3 . . ?
C25B C28B C29B 125.1(8) . . ?
C25B C28B H28C 106.0 . . ?
C29B C28B H28C 106.0 . . ?
C25B C28B H28D 106.0 . . ?
C29B C28B H28D 106.0 . . ?
H28C C28B H28D 106.3 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.84
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.062



_publ_section_expl_refinement    
;

The H atoms were placed in geometrically idealized positions with C-H 
distances of 0.95Å (aromatic),1.0Å (idealized CH), 0.99Å (idealized CH₂) and 0.98Å
(idealized CH₃) and were constrained to ride on the parent C atom 
with Uiso(H) = 1.2Ueq(C) for the aromatic, CH₂ and C-H protons and Uiso(H) 
= 1.5Ueq(C) for the idealized CH₃ protons. 

For the 2-ethylpropyl alkyl chain containing carbon atoms C25-C29 a disorder was modelled with a ratio of 1:1.The atomic displacement parameters for carbon atoms on the disordered fragment were restraied to be of similar 
size using the DELU and SIMU commands.  
;

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
