# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1528872'
_audit_update_record             
;
2017-01-21 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        3b
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H38 N6 O4 S2'
_chemical_formula_sum            'C46 H38 N6 O4 S2'
_chemical_formula_weight         802.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2355(11)
_cell_length_b                   14.4863(9)
_cell_length_c                   17.7924(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.064(4)
_cell_angle_gamma                90
_cell_volume                     4021.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9374
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      68.77

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1680.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.627
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22565
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.164
_diffrn_reflns_theta_max         68.765
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             7149
_reflns_number_gt                5021
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.1021P)²+4.3577P] 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         7149
_refine_ls_number_parameters     525
_refine_ls_number_restraints     509
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2130
_refine_ls_wR_factor_gt          0.1869
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.005
_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
C1 C 0.8100(3) 0.7775(3) 0.6212(2) 0.0465(7) Uani 1 1 d . U . . .
C2 C 0.8946(3) 0.8233(3) 0.6240(2) 0.0424(6) Uani 1 1 d . U . . .
C3 C 0.9025(3) 0.8287(3) 0.5495(2) 0.0429(6) Uani 1 1 d . U . . .
C4 C 0.8209(3) 0.7880(3) 0.4956(2) 0.0458(7) Uani 1 1 d . U . . .
C5 C 0.9795(3) 0.8585(2) 0.53389(19) 0.0413(6) Uani 1 1 d . U . . .
C6 C 1.0529(3) 0.8672(3) 0.6008(2) 0.0422(6) Uani 1 1 d . U . . .
C7 C 1.0452(3) 0.8463(2) 0.6784(2) 0.0421(6) Uani 1 1 d . U . . .
C8 C 0.9642(3) 0.8407(2) 0.6920(2) 0.0422(6) Uani 1 1 d . U . . .
C9 C 0.9549(3) 0.8512(2) 0.7701(2) 0.0424(6) Uani 1 1 d . U . . .
C10 C 0.8760(3) 0.8812(3) 0.7797(2) 0.0438(7) Uani 1 1 d . U . . .
H10 H 0.8290 0.8906 0.7347 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8656(3) 0.8970(3) 0.8520(2) 0.0453(7) Uani 1 1 d . U . . .
C12 C 0.7867(3) 0.9336(3) 0.8620(2) 0.0520(9) Uani 1 1 d . U . . .
C13 C 0.9361(3) 0.8823(3) 0.9185(2) 0.0442(7) Uani 1 1 d . U . . .
C14 C 1.0164(3) 0.8546(2) 0.91302(19) 0.0420(6) Uani 1 1 d . U . . .
C15 C 1.0278(3) 0.8398(3) 0.8364(2) 0.0431(7) Uani 1 1 d . U . . .
C16 C 1.0764(3) 0.8503(3) 0.9895(2) 0.0462(7) Uani 1 1 d . U . . .
H16 H 1.1348 0.8330 0.9989 0.055 Uiso 1 1 calc R U . . .
C17 C 1.0395(3) 0.8739(3) 1.0466(2) 0.0460(7) Uani 1 1 d . U . . .
C18 C 1.0794(3) 0.8784(3) 1.1290(2) 0.0473(8) Uani 1 1 d . U . . .
C19 C 1.1058(3) 0.8169(3) 0.8192(2) 0.0429(6) Uani 1 1 d . U . . .
C20 C 1.1866(3) 0.7730(3) 0.8702(2) 0.0451(7) Uani 1 1 d . U . . .
C21 C 1.2035(3) 0.7893(3) 0.7473(2) 0.0468(7) Uani 1 1 d . U . . .
C22 C 1.1161(3) 0.8252(3) 0.7453(2) 0.0425(6) Uani 1 1 d . U . . .
C23 C 1.1302(3) 0.9029(3) 0.5924(2) 0.0441(7) Uani 1 1 d . U . . .
H23 H 1.1765 0.9125 0.6378 0.053 Uiso 1 1 calc R U . . .
C24 C 1.1408(3) 0.9242(3) 0.5209(2) 0.0456(7) Uani 1 1 d . U . . .
C25 C 1.2187(3) 0.9646(3) 0.5120(2) 0.0507(8) Uani 1 1 d . U . . .
C26 C 1.0700(3) 0.9101(3) 0.4538(2) 0.0440(7) Uani 1 1 d . U . . .
C27 C 0.9908(3) 0.8806(3) 0.4583(2) 0.0429(7) Uani 1 1 d . U . . .
C28 C 0.9303(3) 0.8799(3) 0.3820(2) 0.0455(7) Uani 1 1 d . U . . .
H28 H 0.8716 0.8635 0.3724 0.055 Uiso 1 1 calc R U . . .
C29 C 0.9671(3) 0.9057(3) 0.3252(2) 0.0468(7) Uani 1 1 d . U . . .
C30 C 0.9246(3) 0.9163(3) 0.2438(2) 0.0521(9) Uani 1 1 d . U . . .
C31 C 0.6942(3) 0.7043(3) 0.5147(2) 0.0556(8) Uani 1 1 d . U . . .
H31A H 0.6904 0.6603 0.5562 0.067 Uiso 1 1 calc R U . . .
H31B H 0.6985 0.6678 0.4689 0.067 Uiso 1 1 calc R U . . .
C32 C 0.6148(3) 0.7595(4) 0.4923(3) 0.0661(10) Uani 1 1 d . U . . .
H32A H 0.6143 0.7973 0.4457 0.079 Uiso 1 1 calc R U . . .
H32B H 0.6137 0.8021 0.5355 0.079 Uiso 1 1 calc R U . . .
C33 C 0.5343(3) 0.6979(4) 0.4737(3) 0.0714(12) Uani 1 1 d . U . . .
H33A H 0.5395 0.6543 0.5175 0.086 Uiso 1 1 calc R U . . .
H33B H 0.4837 0.7375 0.4706 0.086 Uiso 1 1 calc R U . . .
C34 C 0.5183(3) 0.6432(4) 0.3986(3) 0.0690(12) Uani 1 1 d . U . . .
H34A H 0.5712 0.6091 0.3986 0.083 Uiso 1 1 calc R U . . .
H34B H 0.5055 0.6865 0.3538 0.083 Uiso 1 1 calc R U . . .
C35 C 0.4448(4) 0.5749(4) 0.3874(3) 0.0710(12) Uani 1 1 d . U . . .
H35A H 0.4610 0.5269 0.4284 0.085 Uiso 1 1 calc R U . . .
H35B H 0.3941 0.6078 0.3946 0.085 Uiso 1 1 calc R U . . .
C36 C 0.4201(4) 0.5281(4) 0.3082(3) 0.0756(14) Uani 1 1 d . U . . .
H36A H 0.3987 0.5756 0.2674 0.091 Uiso 1 1 calc R U . . .
H36B H 0.4720 0.5001 0.2988 0.091 Uiso 1 1 calc R U . . .
C37 C 0.3523(5) 0.4540(5) 0.2995(3) 0.0942(18) Uani 1 1 d . U . . .
H37A H 0.3731 0.4075 0.3413 0.113 Uiso 1 1 calc R U . . .
H37B H 0.2999 0.4824 0.3077 0.113 Uiso 1 1 calc R U . . .
C38 C 0.3286(5) 0.4052(5) 0.2213(4) 0.116(3) Uani 1 1 d . U . . .
H38A H 0.3048 0.4500 0.1797 0.174 Uiso 1 1 calc R U . . .
H38B H 0.2858 0.3574 0.2210 0.174 Uiso 1 1 calc R U . . .
H38C H 0.3799 0.3767 0.2125 0.174 Uiso 1 1 calc R U . . .
C39 C 1.3220(3) 0.7116(3) 0.8483(2) 0.0544(8) Uani 1 1 d . U . . .
H39A H 1.3448 0.7178 0.9058 0.065 Uiso 1 1 calc R U . . .
H39B H 1.3629 0.7422 0.8242 0.065 Uiso 1 1 calc R U . . .
C40 C 1.3174(3) 0.6093(3) 0.8272(2) 0.0552(9) Uani 1 1 d . U . . .
H40A H 1.2739 0.5785 0.8481 0.066 Uiso 1 1 calc R U . . .
H40B H 1.2998 0.6022 0.7696 0.066 Uiso 1 1 calc R U . . .
C41 C 1.4042(3) 0.5640(3) 0.8611(3) 0.0596(10) Uani 1 1 d . U . . .
H41A H 1.4195 0.5686 0.9188 0.071 Uiso 1 1 calc R U . . .
H41B H 1.4479 0.5986 0.8432 0.071 Uiso 1 1 calc R U . . .
C42 C 1.4077(3) 0.4630(3) 0.8386(3) 0.0635(11) Uani 1 1 d . U . . .
H42A H 1.3633 0.4284 0.8554 0.076 Uiso 1 1 calc R U . . .
H42B H 1.3941 0.4583 0.7809 0.076 Uiso 1 1 calc R U . . .
C43 C 1.4944(3) 0.4188(3) 0.8748(3) 0.0639(11) Uani 1 1 d . U . . .
H43A H 1.5058 0.4202 0.9324 0.077 Uiso 1 1 calc R U . . .
H43B H 1.5390 0.4569 0.8613 0.077 Uiso 1 1 calc R U . . .
C44 C 1.5036(3) 0.3200(3) 0.8499(3) 0.0671(11) Uani 1 1 d . U . . .
H44A H 1.4616 0.2808 0.8660 0.081 Uiso 1 1 calc R U . . .
H44B H 1.4898 0.3175 0.7921 0.081 Uiso 1 1 calc R U . . .
C45 C 1.5925(4) 0.2809(4) 0.8843(3) 0.0766(13) Uani 1 1 d . U . . .
H45A H 1.6078 0.2871 0.9420 0.092 Uiso 1 1 calc R U . . .
H45B H 1.6341 0.3175 0.8653 0.092 Uiso 1 1 calc R U . . .
C46 C 1.6001(5) 0.1794(4) 0.8636(4) 0.103(2) Uani 1 1 d . U . . .
H46A H 1.5616 0.1421 0.8850 0.155 Uiso 1 1 calc R U . . .
H46B H 1.6593 0.1586 0.8858 0.155 Uiso 1 1 calc R U . . .
H46C H 1.5842 0.1724 0.8066 0.155 Uiso 1 1 calc R U . . .
N1 N 0.7263(3) 0.9633(3) 0.8728(2) 0.0684(10) Uani 1 1 d . U . . .
N2 N 1.1073(3) 0.8847(3) 1.19525(18) 0.0560(9) Uani 1 1 d . U . . .
N3 N 1.2396(2) 0.7593(2) 0.82311(18) 0.0496(6) Uani 1 1 d . U . . .
N4 N 1.2771(3) 1.0000(3) 0.5016(2) 0.0656(10) Uani 1 1 d . U . . .
N5 N 0.8931(3) 0.9279(3) 0.1781(2) 0.0677(11) Uani 1 1 d . U . . .
N6 N 0.7716(2) 0.7592(2) 0.54269(18) 0.0517(7) Uani 1 1 d . U . . .
O1 O 0.7799(2) 0.7557(2) 0.67304(16) 0.0575(7) Uani 1 1 d . U . . .
O2 O 0.8016(2) 0.7770(2) 0.42556(14) 0.0542(7) Uani 1 1 d . U . . .
O3 O 1.20354(19) 0.74975(19) 0.93813(14) 0.0521(7) Uani 1 1 d . U . . .
O4 O 1.2371(2) 0.7815(2) 0.69501(16) 0.0570(7) Uani 1 1 d . U . . .
S1 S 0.93191(7) 0.90211(7) 1.01283(5) 0.0476(3) Uani 1 1 d . U . . .
S2 S 1.07507(7) 0.93214(7) 0.35979(5) 0.0475(3) Uani 1 1 d . 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
C1 O1 1.200(5) . ?
C1 N6 1.388(5) . ?
C1 C2 1.512(6) . ?
C2 C3 1.370(5) . ?
C2 C8 1.431(5) . ?
C3 C5 1.421(6) . ?
C3 C4 1.522(6) . ?
C4 O2 1.209(4) . ?
C4 N6 1.374(5) . ?
C5 C6 1.438(5) . ?
C5 C27 1.442(5) . ?
C6 C23 1.402(6) . ?
C6 C7 1.453(5) . ?
C7 C8 1.403(6) . ?
C7 C22 1.441(5) . ?
C8 C9 1.447(5) . ?
C9 C10 1.406(6) . ?
C9 C15 1.431(5) . ?
C10 C11 1.364(5) . ?
C11 C13 1.416(5) . ?
C11 C12 1.442(6) . ?
C12 N1 1.135(6) . ?
C13 C14 1.394(6) . ?
C13 S1 1.722(4) . ?
C14 C16 1.438(5) . ?
C14 C15 1.441(5) . ?
C15 C19 1.421(6) . ?
C16 C17 1.358(5) . ?
C17 C18 1.430(5) . ?
C17 S1 1.732(4) . ?
C18 N2 1.144(5) . ?
C19 C22 1.376(5) . ?
C19 C20 1.514(6) . ?
C20 O3 1.212(4) . ?
C20 N3 1.370(5) . ?
C21 O4 1.206(5) . ?
C21 N3 1.383(5) . ?
C21 C22 1.503(6) . ?
C23 C24 1.365(5) . ?
C24 C26 1.425(5) . ?
C24 C25 1.441(6) . ?
C25 N4 1.138(6) . ?
C26 C27 1.378(6) . ?
C26 S2 1.728(4) . ?
C27 C28 1.439(5) . ?
C28 C29 1.361(6) . ?
C29 C30 1.429(5) . ?
C29 S2 1.733(5) . ?
C30 N5 1.151(5) . ?
C31 N6 1.455(5) . ?
C31 C32 1.474(7) . ?
C32 C33 1.541(7) . ?
C33 C34 1.513(7) . ?
C34 C35 1.521(7) . ?
C35 C36 1.514(7) . ?
C36 C37 1.515(8) . ?
C37 C38 1.513(8) . ?
C39 N3 1.462(5) . ?
C39 C40 1.525(6) . ?
C40 C41 1.521(6) . ?
C41 C42 1.521(6) . ?
C42 C43 1.519(7) . ?
C43 C44 1.519(7) . ?
C44 C45 1.512(7) . ?
C45 C46 1.529(8) . ?

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 C1 N6 123.9(4) . . ?
O1 C1 C2 130.4(4) . . ?
N6 C1 C2 105.6(3) . . ?
C3 C2 C8 123.0(4) . . ?
C3 C2 C1 108.6(3) . . ?
C8 C2 C1 127.1(3) . . ?
C2 C3 C5 122.0(4) . . ?
C2 C3 C4 106.8(3) . . ?
C5 C3 C4 130.9(3) . . ?
O2 C4 N6 124.1(4) . . ?
O2 C4 C3 129.2(4) . . ?
N6 C4 C3 106.6(3) . . ?
C3 C5 C6 115.9(3) . . ?
C3 C5 C27 126.5(3) . . ?
C6 C5 C27 117.5(4) . . ?
C23 C6 C5 120.3(3) . . ?
C23 C6 C7 119.6(3) . . ?
C5 C6 C7 119.9(4) . . ?
C8 C7 C22 114.7(3) . . ?
C8 C7 C6 120.5(3) . . ?
C22 C7 C6 124.7(4) . . ?
C7 C8 C2 115.1(3) . . ?
C7 C8 C9 120.7(4) . . ?
C2 C8 C9 124.2(4) . . ?
C10 C9 C15 120.7(3) . . ?
C10 C9 C8 119.2(3) . . ?
C15 C9 C8 119.8(4) . . ?
C11 C10 C9 121.4(4) . . ?
C10 C11 C13 118.8(4) . . ?
C10 C11 C12 121.6(4) . . ?
C13 C11 C12 119.5(3) . . ?
N1 C12 C11 177.2(5) . . ?
C14 C13 C11 122.7(3) . . ?
C14 C13 S1 114.0(3) . . ?
C11 C13 S1 123.3(3) . . ?
C13 C14 C16 110.3(3) . . ?
C13 C14 C15 118.5(3) . . ?
C16 C14 C15 131.1(4) . . ?
C19 C15 C9 115.6(3) . . ?
C19 C15 C14 126.5(4) . . ?
C9 C15 C14 118.0(4) . . ?
C17 C16 C14 112.0(4) . . ?
C16 C17 C18 127.6(4) . . ?
C16 C17 S1 114.2(3) . . ?
C18 C17 S1 118.2(3) . . ?
N2 C18 C17 176.1(5) . . ?
C22 C19 C15 122.5(4) . . ?
C22 C19 C20 107.1(3) . . ?
C15 C19 C20 130.1(3) . . ?
O3 C20 N3 124.2(4) . . ?
O3 C20 C19 129.4(4) . . ?
N3 C20 C19 106.4(3) . . ?
O4 C21 N3 124.3(4) . . ?
O4 C21 C22 129.7(4) . . ?
N3 C21 C22 105.9(3) . . ?
C19 C22 C7 121.7(4) . . ?
C19 C22 C21 108.1(3) . . ?
C7 C22 C21 128.8(3) . . ?
C24 C23 C6 122.0(4) . . ?
C23 C24 C26 117.8(4) . . ?
C23 C24 C25 122.4(4) . . ?
C26 C24 C25 119.7(3) . . ?
N4 C25 C24 175.8(5) . . ?
C27 C26 C24 123.1(3) . . ?
C27 C26 S2 114.1(3) . . ?
C24 C26 S2 122.8(3) . . ?
C26 C27 C28 110.6(3) . . ?
C26 C27 C5 119.0(3) . . ?
C28 C27 C5 130.4(4) . . ?
C29 C28 C27 111.9(4) . . ?
C28 C29 C30 126.5(4) . . ?
C28 C29 S2 113.9(3) . . ?
C30 C29 S2 119.6(3) . . ?
N5 C30 C29 176.9(5) . . ?
N6 C31 C32 113.8(4) . . ?
C31 C32 C33 111.7(4) . . ?
C34 C33 C32 114.9(4) . . ?
C33 C34 C35 113.2(4) . . ?
C36 C35 C34 114.2(5) . . ?
C37 C36 C35 114.2(5) . . ?
C38 C37 C36 114.6(6) . . ?
N3 C39 C40 113.9(4) . . ?
C41 C40 C39 110.1(4) . . ?
C40 C41 C42 114.1(4) . . ?
C43 C42 C41 113.0(4) . . ?
C42 C43 C44 115.3(4) . . ?
C45 C44 C43 113.2(5) . . ?
C44 C45 C46 113.2(5) . . ?
C20 N3 C21 112.5(3) . . ?
C20 N3 C39 123.9(3) . . ?
C21 N3 C39 123.5(3) . . ?
C4 N6 C1 112.3(3) . . ?
C4 N6 C31 123.5(3) . . ?
C1 N6 C31 123.7(3) . . ?
C13 S1 C17 89.48(19) . . ?
C26 S2 C29 89.35(19) . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.071

_shelxl_version_number           2014-3



