# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1416546'
_audit_update_record             
;
2015-08-01 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H38 N4 O3 S'
_chemical_formula_weight         666.81

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   P2(1)/c

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

_cell_length_a                   18.9533(12)
_cell_length_b                   9.1195(6)
_cell_length_c                   21.5823(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.281(2)
_cell_angle_gamma                90.00
_cell_volume                     3426.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1915
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      20.86

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9698
_exptl_absorpt_correction_T_max  0.9752
_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  CCD
_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            21834
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         25.23
_reflns_number_total             6158
_reflns_number_gt                3391
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0688P)²+0.3632P] 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         6158
_refine_ls_number_parameters     493
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1330
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.036
_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 0.43519(17) 0.0156(4) 1.04859(17) 0.0535(8) Uani 1 1 d DU . .
C2 C 0.4713(2) -0.0534(6) 1.11189(19) 0.0753(12) Uani 1 1 d . B .
H2 H 0.5035 -0.0023 1.1498 0.090 Uiso 1 1 calc R . .
C3 C 0.4560(2) -0.2029(7) 1.1145(2) 0.0883(16) Uani 1 1 d . . .
H3 H 0.4792 -0.2541 1.1547 0.106 Uiso 1 1 calc R B .
C4 C 0.4063(3) -0.2753(5) 1.0573(3) 0.0876(14) Uani 1 1 d . B .
H4 H 0.3967 -0.3744 1.0603 0.105 Uiso 1 1 calc R . .
C5 C 0.3721(2) -0.2075(4) 0.9981(2) 0.0758(11) Uani 1 1 d . . .
H5 H 0.3383 -0.2580 0.9607 0.091 Uiso 1 1 calc R B .
C6 C 0.38742(18) -0.0636(4) 0.99334(16) 0.0539(8) Uani 1 1 d DU B .
C7 C 0.38695(17) 0.1608(4) 0.94752(16) 0.0480(8) Uani 1 1 d DU . .
C8 C 0.37302(16) 0.2763(3) 0.89794(15) 0.0423(7) Uani 1 1 d . A .
C9 C 0.40484(18) 0.4152(4) 0.91685(15) 0.0518(9) Uani 1 1 d . . .
H9 H 0.4334 0.4344 0.9623 0.062 Uiso 0.791(4) 1 calc PR A 1
C10 C 0.39546(17) 0.5243(4) 0.87072(15) 0.0508(8) Uani 1 1 d . A .
H10 H 0.4171 0.6161 0.8849 0.061 Uiso 1 1 calc R . .
C11 C 0.35350(15) 0.4974(3) 0.80256(15) 0.0405(7) Uani 1 1 d . . .
C12 C 0.32121(18) 0.3610(3) 0.78245(15) 0.0501(8) Uani 1 1 d . A .
H12 H 0.2931 0.3422 0.7369 0.060 Uiso 1 1 calc R . .
C13 C 0.33033(18) 0.2515(3) 0.82974(16) 0.0510(8) Uani 1 1 d . . .
H13 H 0.3076 0.1604 0.8156 0.061 Uiso 0.209(4) 1 calc PR A 2
C14 C 0.39934(17) 0.7147(3) 0.76123(15) 0.0446(8) Uani 1 1 d . . .
C15 C 0.36123(17) 0.8352(3) 0.71528(15) 0.0432(8) Uani 1 1 d . A .
C16 C 0.3921(2) 0.9646(4) 0.70298(16) 0.0543(9) Uani 1 1 d . . .
H16 H 0.4445 0.9832 0.7242 0.065 Uiso 1 1 calc R A .
C17 C 0.3442(3) 1.0635(4) 0.65928(19) 0.0694(11) Uani 1 1 d . A .
H17 H 0.3637 1.1512 0.6507 0.083 Uiso 1 1 calc R . .
C18 C 0.2658(3) 1.0337(4) 0.62734(19) 0.0744(11) Uani 1 1 d . . .
H18 H 0.2336 1.1022 0.5977 0.089 Uiso 1 1 calc R A .
C19 C 0.2352(2) 0.9037(4) 0.63905(17) 0.0596(9) Uani 1 1 d . A .
H19 H 0.1830 0.8838 0.6174 0.071 Uiso 1 1 calc R . .
C20 C 0.28427(16) 0.8050(3) 0.68358(14) 0.0425(7) Uani 1 1 d . . .
C21 C 0.26510(15) 0.6571(3) 0.70573(14) 0.0387(7) Uani 1 1 d . A .
C22 C 0.23308(15) 0.5511(3) 0.64698(14) 0.0374(7) Uani 1 1 d . . .
C23 C 0.27228(17) 0.5175(3) 0.60602(16) 0.0498(8) Uani 1 1 d . A .
H23 H 0.3198 0.5611 0.6157 0.060 Uiso 1 1 calc R . .
C24 C 0.24449(17) 0.4238(4) 0.55243(16) 0.0511(8) Uani 1 1 d . . .
H24 H 0.2735 0.4045 0.5273 0.061 Uiso 1 1 calc R A .
C25 C 0.17278(17) 0.3563(3) 0.53487(15) 0.0444(8) Uani 1 1 d . A .
C26 C 0.13332(17) 0.3870(4) 0.57557(15) 0.0494(8) Uani 1 1 d . . .
H26 H 0.0859 0.3433 0.5663 0.059 Uiso 1 1 calc R A .
C27 C 0.16370(16) 0.4820(3) 0.62985(14) 0.0414(7) Uani 1 1 d . A .
N4 N 0.14357(16) 0.2612(3) 0.48133(14) 0.0640(8) Uani 1 1 d U . .
C28 C 0.1786(3) 0.2394(5) 0.4326(2) 0.0900(14) Uani 1 1 d . A .
H28A H 0.1384 0.2428 0.3876 0.108 Uiso 1 1 calc R . .
H28B H 0.2132 0.3205 0.4366 0.108 Uiso 1 1 calc R . .
C29 C 0.2202(4) 0.1056(6) 0.4396(4) 0.179(3) Uani 1 1 d . . .
H29A H 0.2683 0.1123 0.4779 0.269 Uiso 1 1 calc R A .
H29B H 0.2297 0.0887 0.3996 0.269 Uiso 1 1 calc R . .
H29C H 0.1907 0.0258 0.4460 0.269 Uiso 1 1 calc R . .
C30 C 0.0727(2) 0.1751(5) 0.4703(2) 0.0865(14) Uani 1 1 d U A .
H30A H 0.0738 0.0839 0.4476 0.104 Uiso 1 1 calc R . .
H30B H 0.0710 0.1514 0.5135 0.104 Uiso 1 1 calc R . .
C31 C 0.0069(3) 0.2557(7) 0.4311(3) 0.136(2) Uani 1 1 d . . .
H31A H 0.0055 0.3452 0.4540 0.204 Uiso 1 1 calc R A .
H31B H -0.0382 0.1988 0.4244 0.204 Uiso 1 1 calc R . .
H31C H 0.0084 0.2781 0.3882 0.204 Uiso 1 1 calc R . .
C32 C 0.14168(17) 0.5957(3) 0.71944(15) 0.0460(8) Uani 1 1 d . A .
C33 C 0.20959(16) 0.6722(3) 0.73980(14) 0.0399(7) Uani 1 1 d . . .
C34 C 0.22458(18) 0.7649(4) 0.79462(17) 0.0553(9) Uani 1 1 d . A .
H34 H 0.2703 0.8176 0.8105 0.066 Uiso 1 1 calc R . .
C35 C 0.17515(19) 0.7829(4) 0.82672(17) 0.0610(10) Uani 1 1 d . . .
H35 H 0.1881 0.8465 0.8632 0.073 Uiso 1 1 calc R A .
C37 C 0.09024(18) 0.6100(4) 0.75082(16) 0.0567(9) Uani 1 1 d . . .
H37 H 0.0453 0.5549 0.7356 0.068 Uiso 1 1 calc R A .
C38 C 0.0678(2) 0.8320(4) 0.88833(19) 0.0737(11) Uani 1 1 d . A .
H38A H 0.0188 0.8650 0.8874 0.088 Uiso 1 1 calc R . .
H38B H 0.0937 0.9162 0.8795 0.088 Uiso 1 1 calc R . .
C39 C 0.1154(3) 0.7731(5) 0.9573(2) 0.0978(15) Uani 1 1 d . . .
H39A H 0.0901 0.6895 0.9663 0.147 Uiso 1 1 calc R . .
H39B H 0.1214 0.8476 0.9904 0.147 Uiso 1 1 calc R . .
H39C H 0.1649 0.7445 0.9592 0.147 Uiso 1 1 calc R . .
C36 C 0.10576(18) 0.7062(4) 0.80472(16) 0.0566(9) Uani 1 1 d . A .
N3 N 0.05422(17) 0.7236(4) 0.83491(15) 0.0823(10) Uani 1 1 d U . .
C40A C -0.0094(4) 0.6141(9) 0.8225(3) 0.0696(17) Uani 0.720(9) 1 d PU A 1
H40A H 0.0064 0.5187 0.8127 0.084 Uiso 0.720(9) 1 calc PR A 1
H40B H -0.0206 0.6052 0.8625 0.084 Uiso 0.720(9) 1 calc PR A 1
C41A C -0.0797(4) 0.6642(8) 0.7642(4) 0.096(2) Uani 0.720(9) 1 d PU A 1
H41A H -0.1202 0.5943 0.7560 0.145 Uiso 0.720(9) 1 calc PR A 1
H41B H -0.0683 0.6725 0.7247 0.145 Uiso 0.720(9) 1 calc PR A 1
H41C H -0.0955 0.7579 0.7744 0.145 Uiso 0.720(9) 1 calc PR A 1
C40B C -0.0301(10) 0.709(2) 0.7907(9) 0.072(3) Uani 0.280(9) 1 d PU A 2
H40C H -0.0390 0.7096 0.7433 0.087 Uiso 0.280(9) 1 calc PR A 2
H40D H -0.0599 0.7865 0.7995 0.087 Uiso 0.280(9) 1 calc PR A 2
C41B C -0.0500(12) 0.554(2) 0.8131(10) 0.105(5) Uani 0.280(9) 1 d PU A 2
H41D H -0.1030 0.5313 0.7871 0.157 Uiso 0.280(9) 1 calc PR A 2
H41E H -0.0408 0.5566 0.8601 0.157 Uiso 0.280(9) 1 calc PR A 2
H41F H -0.0182 0.4801 0.8055 0.157 Uiso 0.280(9) 1 calc PR A 2
N2 N 0.34326(12) 0.6124(3) 0.75539(12) 0.0414(6) Uani 1 1 d . A .
O2 O 0.46712(11) 0.7041(3) 0.79855(11) 0.0631(7) Uani 1 1 d . A .
O3 O 0.11802(12) 0.5006(3) 0.66570(11) 0.0612(7) Uani 1 1 d . . .
O1A O 0.2954(2) 0.1229(3) 0.80820(14) 0.0745(10) Uani 0.791(4) 1 d PD A 1
H1OA H 0.305(3) 0.074(5) 0.8441(15) 0.089 Uiso 0.791(4) 1 d PD A 1
O1B O 0.4396(8) 0.4323(12) 0.9806(5) 0.0745(10) Uani 0.209(4) 1 d PD A 2
H1OB H 0.439(10) 0.356(11) 1.002(7) 0.089 Uiso 0.209(4) 1 d PD A 2
N1A N 0.3602(3) 0.0359(6) 0.9372(2) 0.0510(12) Uani 0.765(4) 1 d PDU B 1
S1A S 0.44628(8) 0.19637(16) 1.03423(7) 0.0540(5) Uani 0.765(4) 1 d PDU B 1
N1B N 0.4291(9) 0.1584(14) 1.0077(7) 0.053(3) Uani 0.235(4) 1 d PDU B 2
S1B S 0.3504(4) -0.0264(7) 0.9144(3) 0.0668(17) Uani 0.235(4) 1 d PDU B 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 C6 1.382(4) . ?
C1 C2 1.411(5) . ?
C1 N1B 1.551(12) . ?
C1 S1A 1.705(4) . ?
C2 C3 1.400(6) . ?
C3 C4 1.388(6) . ?
C4 C5 1.334(6) . ?
C5 C6 1.357(5) . ?
C6 N1A 1.437(5) . ?
C6 S1B 1.601(6) . ?
C7 N1B 1.227(13) . ?
C7 N1A 1.231(6) . ?
C7 C8 1.449(4) . ?
C7 S1A 1.791(3) . ?
C7 S1B 1.875(6) . ?
C8 C13 1.390(4) . ?
C8 C9 1.393(4) . ?
C9 O1B 1.279(11) . ?
C9 C10 1.368(4) . ?
C10 C11 1.390(4) . ?
C11 C12 1.378(4) . ?
C11 N2 1.421(4) . ?
C12 C13 1.389(4) . ?
C13 O1A 1.336(4) . ?
C14 O2 1.221(3) . ?
C14 N2 1.382(4) . ?
C14 C15 1.465(4) . ?
C15 C20 1.372(4) . ?
C15 C16 1.389(4) . ?
C16 C17 1.361(5) . ?
C17 C18 1.395(5) . ?
C18 C19 1.386(5) . ?
C19 C20 1.375(4) . ?
C20 C21 1.522(4) . ?
C21 N2 1.501(3) . ?
C21 C33 1.509(4) . ?
C21 C22 1.517(4) . ?
C22 C27 1.371(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.365(4) . ?
C24 C25 1.401(4) . ?
C25 N4 1.374(4) . ?
C25 C26 1.389(4) . ?
C26 C27 1.386(4) . ?
C27 O3 1.381(3) . ?
N4 C28 1.462(4) . ?
N4 C30 1.491(4) . ?
C28 C29 1.428(6) . ?
C30 C31 1.407(6) . ?
C32 C33 1.374(4) . ?
C32 O3 1.374(3) . ?
C32 C37 1.396(4) . ?
C33 C34 1.390(4) . ?
C34 C35 1.377(4) . ?
C35 C36 1.397(4) . ?
C37 C36 1.392(4) . ?
C38 N3 1.462(4) . ?
C38 C39 1.502(5) . ?
C36 N3 1.381(4) . ?
N3 C40A 1.506(8) . ?
N3 C40B 1.510(18) . ?
C40A C41A 1.497(11) . ?
C40B C41B 1.58(3) . ?

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
C6 C1 C2 120.2(3) . . ?
C6 C1 N1B 94.1(5) . . ?
C2 C1 N1B 145.4(6) . . ?
C6 C1 S1A 115.7(3) . . ?
C2 C1 S1A 124.0(3) . . ?
N1B C1 S1A 21.9(5) . . ?
C3 C2 C1 116.4(4) . . ?
C4 C3 C2 120.4(4) . . ?
C5 C4 C3 122.2(4) . . ?
C4 C5 C6 118.9(4) . . ?
C5 C6 C1 121.8(3) . . ?
C5 C6 N1A 131.2(4) . . ?
C1 C6 N1A 107.0(3) . . ?
C5 C6 S1B 105.6(4) . . ?
C1 C6 S1B 132.0(4) . . ?
N1A C6 S1B 26.9(2) . . ?
N1B C7 N1A 103.0(7) . . ?
N1B C7 C8 130.3(6) . . ?
N1A C7 C8 126.6(3) . . ?
N1B C7 S1A 11.5(6) . . ?
N1A C7 S1A 113.6(3) . . ?
C8 C7 S1A 119.7(3) . . ?
N1B C7 S1B 112.0(6) . . ?
N1A C7 S1B 12.6(3) . . ?
C8 C7 S1B 116.6(3) . . ?
S1A C7 S1B 123.2(3) . . ?
C13 C8 C9 117.5(3) . . ?
C13 C8 C7 121.6(3) . . ?
C9 C8 C7 120.9(3) . . ?
O1B C9 C10 123.9(6) . . ?
O1B C9 C8 113.9(6) . . ?
C10 C9 C8 122.1(3) . . ?
C9 C10 C11 119.8(3) . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 N2 121.5(3) . . ?
C10 C11 N2 119.1(3) . . ?
C11 C12 C13 120.4(3) . . ?
O1A C13 C12 118.3(3) . . ?
O1A C13 C8 120.8(3) . . ?
C12 C13 C8 120.8(3) . . ?
O2 C14 N2 125.3(3) . . ?
O2 C14 C15 127.9(3) . . ?
N2 C14 C15 106.8(2) . . ?
C20 C15 C16 121.4(3) . . ?
C20 C15 C14 109.2(3) . . ?
C16 C15 C14 129.4(3) . . ?
C17 C16 C15 118.6(3) . . ?
C16 C17 C18 120.2(3) . . ?
C19 C18 C17 121.1(3) . . ?
C20 C19 C18 118.1(3) . . ?
C15 C20 C19 120.6(3) . . ?
C15 C20 C21 111.1(3) . . ?
C19 C20 C21 128.3(3) . . ?
N2 C21 C33 111.0(2) . . ?
N2 C21 C22 112.3(2) . . ?
C33 C21 C22 109.8(2) . . ?
N2 C21 C20 100.0(2) . . ?
C33 C21 C20 111.8(2) . . ?
C22 C21 C20 111.6(2) . . ?
C27 C22 C23 115.0(3) . . ?
C27 C22 C21 122.9(3) . . ?
C23 C22 C21 122.2(3) . . ?
C24 C23 C22 123.4(3) . . ?
C23 C24 C25 120.8(3) . . ?
N4 C25 C26 121.4(3) . . ?
N4 C25 C24 122.0(3) . . ?
C26 C25 C24 116.6(3) . . ?
C27 C26 C25 120.9(3) . . ?
C22 C27 O3 122.6(3) . . ?
C22 C27 C26 123.3(3) . . ?
O3 C27 C26 114.1(2) . . ?
C25 N4 C28 123.0(3) . . ?
C25 N4 C30 120.3(3) . . ?
C28 N4 C30 116.7(3) . . ?
C29 C28 N4 115.4(4) . . ?
C31 C30 N4 110.5(4) . . ?
C33 C32 O3 122.8(3) . . ?
C33 C32 C37 122.9(3) . . ?
O3 C32 C37 114.3(3) . . ?
C32 C33 C34 115.6(3) . . ?
C32 C33 C21 122.9(3) . . ?
C34 C33 C21 121.5(3) . . ?
C35 C34 C33 123.4(3) . . ?
C34 C35 C36 120.4(3) . . ?
C36 C37 C32 120.4(3) . . ?
N3 C38 C39 112.9(3) . . ?
N3 C36 C37 120.7(3) . . ?
N3 C36 C35 121.9(3) . . ?
C37 C36 C35 117.3(3) . . ?
C36 N3 C38 120.9(3) . . ?
C36 N3 C40A 120.4(3) . . ?
C38 N3 C40A 117.9(3) . . ?
C36 N3 C40B 117.5(6) . . ?
C38 N3 C40B 111.8(7) . . ?
C40A N3 C40B 41.8(7) . . ?
C41A C40A N3 109.3(6) . . ?
N3 C40B C41B 101.9(15) . . ?
C14 N2 C11 123.4(2) . . ?
C14 N2 C21 112.9(2) . . ?
C11 N2 C21 121.9(2) . . ?
C32 O3 C27 118.9(2) . . ?
C7 N1A C6 116.5(4) . . ?
C1 S1A C7 86.75(17) . . ?
C7 N1B C1 119.2(9) . . ?
C6 S1B C7 81.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.23
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.042
