# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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 1828073'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H42 N6 O4 S'
_chemical_formula_weight         606.77

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'

_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                   10.9327(6)
_cell_length_b                   12.6897(9)
_cell_length_c                   23.7448(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.417(4)
_cell_angle_gamma                90
_cell_volume                     3249.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12923
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.144
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35150
_diffrn_reflns_av_unetI/netI     0.1201
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.825
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7086
_reflns_number_gt                2493
_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       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Area
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0723P)²] 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         7086
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   0.761
_refine_ls_restrained_S_all      0.761
_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_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 -0.0400(4) 0.5372(3) -0.13676(15) 0.0804(12) Uani 1 1 d . . . . .
H1A H -0.1022 0.4941 -0.1589 0.121 Uiso 1 1 calc R U . . .
H1B H -0.0251 0.5983 -0.1585 0.121 Uiso 1 1 calc R U . . .
H1C H 0.0354 0.4976 -0.1274 0.121 Uiso 1 1 calc R U . . .
C2 C -0.1987(3) 0.5295(3) -0.07382(17) 0.0780(11) Uani 1 1 d . . . . .
H2A H -0.2365 0.4876 -0.1056 0.117 Uiso 1 1 calc R U . . .
H2B H -0.1851 0.4869 -0.0400 0.117 Uiso 1 1 calc R U . . .
H2C H -0.2524 0.5872 -0.0684 0.117 Uiso 1 1 calc R U . . .
C3 C 0.1713(3) 0.7416(2) -0.01947(13) 0.0540(8) Uani 1 1 d . . . . .
H3 H 0.2427 0.7714 -0.0292 0.065 Uiso 1 1 calc R U . . .
C4 C 0.0988(3) 0.6785(3) -0.05869(13) 0.0574(9) Uani 1 1 d . . . . .
H4 H 0.1221 0.6664 -0.0941 0.069 Uiso 1 1 calc R U . . .
C5 C -0.0096(3) 0.6324(2) -0.04589(14) 0.0506(8) Uani 1 1 d . . . . .
C6 C -0.0396(3) 0.6532(3) 0.00779(14) 0.0552(8) Uani 1 1 d . . . . .
H6 H -0.1110 0.6238 0.0177 0.066 Uiso 1 1 calc R U . . .
C7 C 0.0340(3) 0.7163(2) 0.04645(13) 0.0512(8) Uani 1 1 d . . . . .
H7 H 0.0111 0.7286 0.0819 0.061 Uiso 1 1 calc R U . . .
C8 C 0.1416(3) 0.7621(2) 0.03394(12) 0.0460(7) Uani 1 1 d . . . . .
C9 C 0.2248(3) 0.8317(2) 0.07218(12) 0.0477(8) Uani 1 1 d . . . . .
C10 C 0.2710(3) 0.9246(2) 0.21257(13) 0.0505(8) Uani 1 1 d . . . . .
H10 H 0.1996 0.9025 0.2257 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3635(3) 0.9871(2) 0.24852(12) 0.0453(7) Uani 1 1 d . . . . .
C12 C 0.3445(3) 1.0201(2) 0.30235(12) 0.0469(7) Uani 1 1 d . . . . .
H12 H 0.2707 1.0017 0.3145 0.056 Uiso 1 1 calc R U . . .
C13 C 0.4305(3) 1.0794(2) 0.33876(12) 0.0447(7) Uani 1 1 d . . . . .
C14 C 0.4032(3) 1.1098(3) 0.39801(13) 0.0514(8) Uani 1 1 d . . . . .
C15 C 0.3758(5) 1.0115(4) 0.43035(16) 0.1025(16) Uani 1 1 d . . . . .
H15A H 0.3077 0.9741 0.4086 0.154 Uiso 1 1 calc R U . . .
H15B H 0.4478 0.9670 0.4363 0.154 Uiso 1 1 calc R U . . .
H15C H 0.3548 1.0314 0.4666 0.154 Uiso 1 1 calc R U . . .
C16 C 0.2903(4) 1.1798(4) 0.39223(18) 0.1031(16) Uani 1 1 d . . . . .
H16A H 0.2216 1.1450 0.3694 0.155 Uiso 1 1 calc R U . . .
H16B H 0.2704 1.1942 0.4294 0.155 Uiso 1 1 calc R U . . .
H16C H 0.3071 1.2448 0.3743 0.155 Uiso 1 1 calc R U . . .
C17 C 0.5098(4) 1.1649(4) 0.43372(17) 0.1081(17) Uani 1 1 d . . . . .
H17A H 0.5820 1.1207 0.4376 0.162 Uiso 1 1 calc R U . . .
H17B H 0.5262 1.2299 0.4157 0.162 Uiso 1 1 calc R U . . .
H17C H 0.4895 1.1793 0.4708 0.162 Uiso 1 1 calc R U . . .
C18 C 0.5388(3) 1.1059(2) 0.31955(12) 0.0453(7) Uani 1 1 d . . . . .
H18 H 0.5972 1.1466 0.3428 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5640(3) 1.0738(2) 0.26645(12) 0.0455(7) Uani 1 1 d . . . . .
C20 C 0.4754(3) 1.0147(2) 0.23052(12) 0.0473(8) Uani 1 1 d . . . . .
C21 C 0.6784(3) 1.0995(3) 0.24572(13) 0.0540(8) Uani 1 1 d . . . . .
H21 H 0.6873 1.0752 0.2096 0.065 Uiso 1 1 calc R U . . .
C22 C 0.9700(3) 1.2159(2) 0.26693(13) 0.0468(8) Uani 1 1 d . . . . .
C23 C 1.0707(3) 1.2172(2) 0.23248(12) 0.0450(7) Uani 1 1 d . . . . .
C24 C 1.0696(3) 1.1630(3) 0.18206(14) 0.0590(9) Uani 1 1 d . . . . .
H24 H 1.0008 1.1218 0.1682 0.071 Uiso 1 1 calc R U . . .
C25 C 1.1652(3) 1.1673(3) 0.15153(14) 0.0629(9) Uani 1 1 d . . . . .
H25 H 1.1598 1.1298 0.1176 0.076 Uiso 1 1 calc R U . . .
C26 C 1.2709(3) 1.2273(2) 0.17074(14) 0.0530(8) Uani 1 1 d . . . . .
C27 C 1.2729(3) 1.2832(2) 0.22195(14) 0.0551(9) Uani 1 1 d . . . . .
H27 H 1.3414 1.3244 0.2361 0.066 Uiso 1 1 calc R U . . .
C28 C 1.1750(3) 1.2780(2) 0.25143(13) 0.0500(8) Uani 1 1 d . . . . .
H28 H 1.1786 1.3162 0.2851 0.060 Uiso 1 1 calc R U . . .
C29 C 1.3594(4) 1.1799(3) 0.08557(16) 0.0804(12) Uani 1 1 d . . . . .
H29A H 1.4354 1.1907 0.0711 0.121 Uiso 1 1 calc R U . . .
H29B H 1.3459 1.1057 0.0896 0.121 Uiso 1 1 calc R U . . .
H29C H 1.2918 1.2095 0.0595 0.121 Uiso 1 1 calc R U . . .
C30 C 1.4779(3) 1.2903(3) 0.16116(18) 0.0804(12) Uani 1 1 d . . . . .
H30A H 1.5352 1.2837 0.1347 0.121 Uiso 1 1 calc R U . . .
H30B H 1.4567 1.3631 0.1647 0.121 Uiso 1 1 calc R U . . .
H30C H 1.5155 1.2637 0.1978 0.121 Uiso 1 1 calc R U . . .
C31 C 0.6338(4) 0.9754(4) 0.05530(16) 0.0862(12) Uani 1 1 d . . . . .
H31A H 0.6187 0.9067 0.0387 0.129 Uiso 1 1 calc R U . . .
H31B H 0.5660 0.9950 0.0742 0.129 Uiso 1 1 calc R U . . .
H31C H 0.6414 1.0256 0.0258 0.129 Uiso 1 1 calc R U . . .
C32 C 0.8783(4) 0.9656(4) 0.0563(2) 0.1221(18) Uani 1 1 d . . . . .
H32A H 0.8738 0.8970 0.0390 0.183 Uiso 1 1 calc R U . . .
H32B H 0.8585 1.0182 0.0272 0.183 Uiso 1 1 calc R U . . .
H32C H 0.9606 0.9774 0.0765 0.183 Uiso 1 1 calc R U . . .
N1 N -0.0821(3) 0.5699(2) -0.08495(12) 0.0645(8) Uani 1 1 d . . . . .
N2 N 0.2052(2) 0.8408(2) 0.12729(10) 0.0524(7) Uani 1 1 d . . . . .
H2 H 0.1435 0.8108 0.1391 0.063 Uiso 1 1 calc R U . . .
N3 N 0.2897(2) 0.90066(19) 0.16268(10) 0.0489(6) Uani 1 1 d . . . . .
N4 N 0.7667(2) 1.1523(2) 0.27314(10) 0.0489(6) Uani 1 1 d . . . . .
N5 N 0.8658(2) 1.1646(2) 0.24385(10) 0.0550(7) Uani 1 1 d . . . . .
H5 H 0.8606 1.1388 0.2100 0.066 Uiso 1 1 calc R U . . .
N6 N 1.3673(3) 1.2307(2) 0.14057(13) 0.0686(8) Uani 1 1 d . . . . .
O1 O 0.3084(2) 0.88184(19) 0.05583(9) 0.0663(7) Uani 1 1 d . . . . .
O2 O 0.5027(2) 0.98477(19) 0.17947(9) 0.0625(6) Uani 1 1 d . . . . .
H2D H 0.4442 0.9517 0.1619 0.094 Uiso 1 1 calc R U . . .
O3 O 0.97982(19) 1.25864(19) 0.31413(9) 0.0608(6) Uani 1 1 d . . . . .
O4 O 0.7871(3) 1.0820(3) 0.12822(13) 0.1142(12) Uani 1 1 d . . . . .
S1 S 0.77093(12) 0.97328(10) 0.10474(5) 0.0956(4) Uani 1 1 d . . . . .


_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 N1 1.443(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.438(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.376(4) . ?
C3 C8 1.384(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.370(4) . ?
C5 C6 1.392(4) . ?
C6 C7 1.374(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.470(4) . ?
C9 O1 1.227(4) . ?
C9 N2 1.365(4) . ?
C10 N3 1.271(4) . ?
C10 C11 1.449(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(4) . ?
C11 C20 1.404(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9300 . ?
C13 C18 1.378(4) . ?
C13 C14 1.534(4) . ?
C14 C17 1.497(5) . ?
C14 C16 1.509(5) . ?
C14 C15 1.520(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.394(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(4) . ?
C19 C21 1.454(4) . ?
C20 O2 1.350(3) . ?
C21 N4 1.265(4) . ?
C21 H21 0.9300 . ?
C22 O3 1.234(3) . ?
C22 N5 1.348(4) . ?
C22 C23 1.476(4) . ?
C23 C24 1.379(4) . ?
C23 C28 1.389(4) . ?
C24 C25 1.368(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(4) . ?
C25 H25 0.9300 . ?
C26 N6 1.369(4) . ?
C26 C27 1.405(4) . ?
C27 C28 1.373(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N6 1.446(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N6 1.442(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 S1 1.747(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 S1 1.775(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N2 N3 1.372(3) . ?
N2 H2 0.8600 . ?
N4 N5 1.389(3) . ?
N5 H5 0.8600 . ?
O2 H2D 0.8200 . ?
O4 S1 1.488(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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 122.3(3) . . ?
C4 C3 H3 118.9 . . ?
C8 C3 H3 118.9 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C6 122.2(3) . . ?
N1 C5 C4 120.8(3) . . ?
C6 C5 C4 117.0(3) . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 121.7(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C3 C8 C7 116.8(3) . . ?
C3 C8 C9 117.7(3) . . ?
C7 C8 C9 125.4(3) . . ?
O1 C9 N2 120.1(3) . . ?
O1 C9 C8 122.2(3) . . ?
N2 C9 C8 117.7(3) . . ?
N3 C10 C11 118.5(3) . . ?
N3 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C20 118.2(3) . . ?
C12 C11 C10 120.7(3) . . ?
C20 C11 C10 121.1(3) . . ?
C13 C12 C11 123.1(3) . . ?
C13 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C18 C13 C12 117.2(3) . . ?
C18 C13 C14 123.3(3) . . ?
C12 C13 C14 119.5(3) . . ?
C17 C14 C16 109.0(3) . . ?
C17 C14 C15 107.2(3) . . ?
C16 C14 C15 107.7(3) . . ?
C17 C14 C13 112.7(3) . . ?
C16 C14 C13 110.1(3) . . ?
C15 C14 C13 110.0(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 C19 122.4(3) . . ?
C13 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 C21 123.3(3) . . ?
C20 C19 C21 117.5(3) . . ?
O2 C20 C19 117.7(3) . . ?
O2 C20 C11 122.4(3) . . ?
C19 C20 C11 119.9(3) . . ?
N4 C21 C19 124.8(3) . . ?
N4 C21 H21 117.6 . . ?
C19 C21 H21 117.6 . . ?
O3 C22 N5 121.6(3) . . ?
O3 C22 C23 122.4(3) . . ?
N5 C22 C23 115.9(3) . . ?
C24 C23 C28 116.7(3) . . ?
C24 C23 C22 125.0(3) . . ?
C28 C23 C22 118.3(3) . . ?
C25 C24 C23 122.8(3) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
N6 C26 C25 120.9(3) . . ?
N6 C26 C27 122.2(3) . . ?
C25 C26 C27 116.9(3) . . ?
C28 C27 C26 120.9(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C23 121.9(3) . . ?
C27 C28 H28 119.0 . . ?
C23 C28 H28 119.0 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S1 C31 H31A 109.5 . . ?
S1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S1 C32 H32A 109.5 . . ?
S1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C5 N1 C2 120.9(3) . . ?
C5 N1 C1 120.9(3) . . ?
C2 N1 C1 118.1(3) . . ?
C9 N2 N3 116.0(3) . . ?
C9 N2 H2 122.0 . . ?
N3 N2 H2 122.0 . . ?
C10 N3 N2 120.5(3) . . ?
C21 N4 N5 113.2(3) . . ?
C22 N5 N4 121.8(3) . . ?
C22 N5 H5 119.1 . . ?
N4 N5 H5 119.1 . . ?
C26 N6 C30 120.9(3) . . ?
C26 N6 C29 121.4(3) . . ?
C30 N6 C29 117.5(3) . . ?
C20 O2 H2D 109.5 . . ?
O4 S1 C31 105.9(2) . . ?
O4 S1 C32 104.1(2) . . ?
C31 S1 C32 98.7(2) . . ?

_refine_diff_density_max         0.541
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.040

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1833084'
_audit_update_record             
;
2018-03-28 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H44 N6 O4'
_chemical_formula_weight         600.75

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'

_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                   11.036(2)
_cell_length_b                   13.9465(18)
_cell_length_c                   21.165(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.814(15)
_cell_angle_gamma                90
_cell_volume                     3241.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4126
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      24.26

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.082
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15401
_diffrn_reflns_av_unetI/netI     0.1671
_diffrn_reflns_av_R_equivalents  0.1577
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             5697
_reflns_number_gt                1880
_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       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Area
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0916P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5697
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2500
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2465
_refine_ls_wR_factor_gt          0.1731
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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 -0.0327(6) 0.0215(5) 0.3412(3) 0.097(2) Uani 1 1 d . . . . .
H1A H -0.0996 -0.0143 0.3205 0.145 Uiso 1 1 calc R U . . .
H1B H -0.0121 0.0729 0.3141 0.145 Uiso 1 1 calc R U . . .
H1C H 0.0363 -0.0200 0.3500 0.145 Uiso 1 1 calc R U . . .
C2 C -0.1879(5) 0.0382(5) 0.4179(3) 0.095(2) Uani 1 1 d . . . . .
H2A H -0.2311 -0.0003 0.3854 0.142 Uiso 1 1 calc R U . . .
H2B H -0.1804 0.0035 0.4573 0.142 Uiso 1 1 calc R U . . .
H2C H -0.2319 0.0966 0.4229 0.142 Uiso 1 1 calc R U . . .
C3 C 0.1996(5) 0.2009(5) 0.4599(3) 0.0736(19) Uani 1 1 d . . . . .
H3 H 0.2734 0.2199 0.4462 0.088 Uiso 1 1 calc R U . . .
C4 C 0.1229(5) 0.1457(5) 0.4204(3) 0.0714(18) Uani 1 1 d . . . . .
H4 H 0.1451 0.1286 0.3807 0.086 Uiso 1 1 calc R U . . .
C5 C 0.0116(5) 0.1147(4) 0.4389(3) 0.0631(16) Uani 1 1 d . . . . .
C6 C -0.0138(5) 0.1428(5) 0.4993(3) 0.0694(18) Uani 1 1 d . . . . .
H6 H -0.0861 0.1225 0.5141 0.083 Uiso 1 1 calc R U . . .
C7 C 0.0636(5) 0.1991(5) 0.5377(3) 0.0658(17) Uani 1 1 d . . . . .
H7 H 0.0417 0.2171 0.5773 0.079 Uiso 1 1 calc R U . . .
C8 C 0.1726(5) 0.2298(4) 0.5193(3) 0.0554(15) Uani 1 1 d . . . . .
C9 C 0.2607(5) 0.2962(5) 0.5554(3) 0.0634(16) Uani 1 1 d . . . . .
C10 C 0.2921(5) 0.4178(4) 0.7004(3) 0.0605(16) Uani 1 1 d . . . . .
H10 H 0.2211 0.3999 0.7175 0.073 Uiso 1 1 calc R U . . .
C11 C 0.3766(5) 0.4843(4) 0.7340(3) 0.0532(15) Uani 1 1 d . . . . .
C12 C 0.3495(5) 0.5270(4) 0.7909(3) 0.0634(16) Uani 1 1 d . . . . .
H12 H 0.2744 0.5137 0.8053 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4279(5) 0.5880(4) 0.8268(3) 0.0573(15) Uani 1 1 d . . . . .
C14 C 0.4001(5) 0.6318(5) 0.8893(3) 0.0720(18) Uani 1 1 d . . . . .
C15 C 0.2744(7) 0.6067(8) 0.9056(4) 0.176(5) Uani 1 1 d . . . . .
H15A H 0.2608 0.6357 0.9454 0.264 Uiso 1 1 calc R U . . .
H15B H 0.2151 0.6300 0.8729 0.264 Uiso 1 1 calc R U . . .
H15C H 0.2672 0.5383 0.9089 0.264 Uiso 1 1 calc R U . . .
C16 C 0.4954(8) 0.5963(6) 0.9415(3) 0.124(3) Uani 1 1 d . . . . .
H16A H 0.5753 0.6126 0.9308 0.186 Uiso 1 1 calc R U . . .
H16B H 0.4817 0.6260 0.9811 0.186 Uiso 1 1 calc R U . . .
H16C H 0.4890 0.5279 0.9455 0.186 Uiso 1 1 calc R U . . .
C17 C 0.4091(6) 0.7407(5) 0.8868(3) 0.095(2) Uani 1 1 d . . . . .
H17A H 0.4887 0.7588 0.8765 0.142 Uiso 1 1 calc R U . . .
H17B H 0.3487 0.7650 0.8550 0.142 Uiso 1 1 calc R U . . .
H17C H 0.3955 0.7670 0.9274 0.142 Uiso 1 1 calc R U . . .
C18 C 0.5375(5) 0.6071(4) 0.8030(3) 0.0606(16) Uani 1 1 d . . . . .
H18 H 0.5921 0.6481 0.8259 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5703(5) 0.5687(4) 0.7472(3) 0.0575(15) Uani 1 1 d . . . . .
C20 C 0.4897(5) 0.5076(4) 0.7120(3) 0.0579(15) Uani 1 1 d . . . . .
C21 C 0.6885(5) 0.5884(5) 0.7247(3) 0.0643(16) Uani 1 1 d . . . . .
H21 H 0.7096 0.5565 0.6888 0.077 Uiso 1 1 calc R U . . .
C22 C 0.9603(5) 0.7153(5) 0.7517(3) 0.0586(16) Uani 1 1 d . . . . .
C23 C 1.0727(4) 0.7193(4) 0.7205(3) 0.0538(15) Uani 1 1 d . . . . .
C24 C 1.0944(5) 0.6688(5) 0.6678(3) 0.0759(19) Uani 1 1 d . . . . .
H24 H 1.0339 0.6283 0.6494 0.091 Uiso 1 1 calc R U . . .
C25 C 1.2035(6) 0.6754(5) 0.6403(3) 0.0773(19) Uani 1 1 d . . . . .
H25 H 1.2148 0.6384 0.6048 0.093 Uiso 1 1 calc R U . . .
C26 C 1.2956(5) 0.7367(4) 0.6652(3) 0.0601(16) Uani 1 1 d . . . . .
C27 C 1.2737(5) 0.7887(5) 0.7191(3) 0.0717(19) Uani 1 1 d . . . . .
H27 H 1.3333 0.8297 0.7378 0.086 Uiso 1 1 calc R U . . .
C28 C 1.1658(5) 0.7799(5) 0.7446(3) 0.0712(18) Uani 1 1 d . . . . .
H28 H 1.1539 0.8166 0.7802 0.085 Uiso 1 1 calc R U . . .
C29 C 1.4224(6) 0.6910(6) 0.5829(3) 0.102(2) Uani 1 1 d . . . . .
H29A H 1.5016 0.7058 0.5705 0.153 Uiso 1 1 calc R U . . .
H29B H 1.4179 0.6238 0.5922 0.153 Uiso 1 1 calc R U . . .
H29C H 1.3614 0.7069 0.5489 0.153 Uiso 1 1 calc R U . . .
C30 C 1.4976(5) 0.8085(5) 0.6645(3) 0.096(2) Uani 1 1 d . . . . .
H30A H 1.5652 0.8051 0.6393 0.144 Uiso 1 1 calc R U . . .
H30B H 1.4674 0.8731 0.6643 0.144 Uiso 1 1 calc R U . . .
H30C H 1.5237 0.7895 0.7073 0.144 Uiso 1 1 calc R U . . .
C31 C 0.7848(11) 0.5370(10) 0.5687(4) 0.188(6) Uani 1 1 d . . . . .
H31A H 0.7047 0.5425 0.5835 0.225 Uiso 1 1 calc R U . . .
H31B H 0.8059 0.5991 0.5523 0.225 Uiso 1 1 calc R U . . .
C32 C 0.7798(16) 0.4740(9) 0.5223(6) 0.278(10) Uani 1 1 d . . . . .
H32A H 0.7961 0.5046 0.4829 0.334 Uiso 1 1 calc R U . . .
H32B H 0.6999 0.4444 0.5163 0.334 Uiso 1 1 calc R U . . .
C33 C 0.8712(13) 0.4037(10) 0.5410(7) 0.227(7) Uani 1 1 d . . . . .
H33A H 0.9278 0.3982 0.5089 0.273 Uiso 1 1 calc R U . . .
H33B H 0.8340 0.3416 0.5461 0.273 Uiso 1 1 calc R U . . .
C34 C 0.9382(10) 0.4374(8) 0.6043(5) 0.161(4) Uani 1 1 d . . . . .
H34A H 0.9409 0.3870 0.6360 0.194 Uiso 1 1 calc R U . . .
H34B H 1.0208 0.4572 0.5989 0.194 Uiso 1 1 calc R U . . .
N1 N -0.0670(5) 0.0606(4) 0.4000(3) 0.0801(16) Uani 1 1 d . . . . .
N2 N 0.2379(5) 0.3193(4) 0.6163(2) 0.0633(14) Uani 1 1 d . . . . .
N3 N 0.3160(4) 0.3844(4) 0.6474(2) 0.0626(13) Uani 1 1 d . . . . .
N4 N 0.7638(4) 0.6475(3) 0.7524(2) 0.0587(13) Uani 1 1 d . . . . .
N5 N 0.8722(4) 0.6560(4) 0.7259(2) 0.0615(14) Uani 1 1 d . . . . .
N6 N 1.4020(4) 0.7451(4) 0.6381(3) 0.0751(15) Uani 1 1 d . . . . .
O4 O 0.8707(5) 0.5128(4) 0.6212(2) 0.1077(17) Uani 1 1 d . . . . .
O1 O 0.3483(4) 0.3300(3) 0.53214(18) 0.0810(14) Uani 1 1 d . . . . .
O2 O 0.5226(3) 0.4710(3) 0.65729(18) 0.0746(13) Uani 1 1 d . . . . .
H2D H 0.4641 0.4437 0.6381 0.112 Uiso 1 1 calc R U . . .
O3 O 0.9456(3) 0.7640(3) 0.7993(2) 0.0772(13) Uani 1 1 d . . . . .
H2 H 0.177(4) 0.297(3) 0.637(2) 0.040(15) Uiso 1 1 d . . . . .
H5 H 0.880(4) 0.622(3) 0.693(2) 0.036(15) Uiso 1 1 d . . . . .


_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 N1 1.443(8) . ?
C2 N1 1.457(7) . ?
C3 C4 1.365(7) . ?
C3 C8 1.382(7) . ?
C4 C5 1.395(8) . ?
C5 N1 1.363(7) . ?
C5 C6 1.393(8) . ?
C6 C7 1.366(7) . ?
C7 C8 1.370(7) . ?
C8 C9 1.494(7) . ?
C9 O1 1.223(6) . ?
C9 N2 1.378(7) . ?
C10 N3 1.266(6) . ?
C10 C11 1.450(7) . ?
C11 C12 1.403(7) . ?
C11 C20 1.413(7) . ?
C12 C13 1.385(7) . ?
C13 C18 1.382(7) . ?
C13 C14 1.517(8) . ?
C14 C15 1.504(8) . ?
C14 C17 1.524(9) . ?
C14 C16 1.528(9) . ?
C18 C19 1.379(7) . ?
C19 C20 1.392(7) . ?
C19 C21 1.459(7) . ?
C20 O2 1.348(6) . ?
C21 N4 1.270(6) . ?
C22 O3 1.239(6) . ?
C22 N5 1.350(7) . ?
C22 C23 1.464(7) . ?
C23 C24 1.361(7) . ?
C23 C28 1.387(7) . ?
C24 C25 1.392(8) . ?
C25 C26 1.391(7) . ?
C26 N6 1.364(7) . ?
C26 C27 1.393(7) . ?
C27 C28 1.362(7) . ?
C29 N6 1.428(8) . ?
C30 N6 1.445(7) . ?
C31 C32 1.315(12) . ?
C31 O4 1.426(8) . ?
C32 C33 1.433(14) . ?
C33 C34 1.537(12) . ?
C34 O4 1.357(9) . ?
N2 N3 1.373(6) . ?
N4 N5 1.377(6) . ?

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
C4 C3 C8 122.9(6) . . ?
C3 C4 C5 120.8(6) . . ?
N1 C5 C6 122.4(6) . . ?
N1 C5 C4 121.8(6) . . ?
C6 C5 C4 115.8(6) . . ?
C7 C6 C5 122.4(6) . . ?
C6 C7 C8 121.6(6) . . ?
C7 C8 C3 116.4(5) . . ?
C7 C8 C9 126.4(6) . . ?
C3 C8 C9 117.1(5) . . ?
O1 C9 N2 120.8(6) . . ?
O1 C9 C8 122.3(6) . . ?
N2 C9 C8 116.9(6) . . ?
N3 C10 C11 119.2(5) . . ?
C12 C11 C20 117.2(5) . . ?
C12 C11 C10 120.6(5) . . ?
C20 C11 C10 122.1(5) . . ?
C13 C12 C11 123.8(5) . . ?
C18 C13 C12 116.1(5) . . ?
C18 C13 C14 120.1(5) . . ?
C12 C13 C14 123.7(5) . . ?
C15 C14 C13 112.3(5) . . ?
C15 C14 C17 107.7(7) . . ?
C13 C14 C17 110.6(5) . . ?
C15 C14 C16 110.0(7) . . ?
C13 C14 C16 108.4(6) . . ?
C17 C14 C16 107.8(6) . . ?
C19 C18 C13 123.5(5) . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 C21 121.8(6) . . ?
C20 C19 C21 119.0(5) . . ?
O2 C20 C19 118.6(5) . . ?
O2 C20 C11 121.3(5) . . ?
C19 C20 C11 120.2(5) . . ?
N4 C21 C19 122.5(6) . . ?
O3 C22 N5 121.2(6) . . ?
O3 C22 C23 122.2(5) . . ?
N5 C22 C23 116.6(5) . . ?
C24 C23 C28 115.5(5) . . ?
C24 C23 C22 125.3(5) . . ?
C28 C23 C22 119.1(5) . . ?
C23 C24 C25 122.8(6) . . ?
C26 C25 C24 120.7(6) . . ?
N6 C26 C25 121.4(6) . . ?
N6 C26 C27 121.9(6) . . ?
C25 C26 C27 116.7(5) . . ?
C28 C27 C26 120.6(6) . . ?
C27 C28 C23 123.6(6) . . ?
C32 C31 O4 113.4(10) . . ?
C31 C32 C33 106.0(11) . . ?
C32 C33 C34 107.1(10) . . ?
O4 C34 C33 103.8(8) . . ?
C5 N1 C1 121.6(6) . . ?
C5 N1 C2 120.3(6) . . ?
C1 N1 C2 118.1(5) . . ?
N3 N2 C9 116.0(5) . . ?
C10 N3 N2 119.3(5) . . ?
C21 N4 N5 115.0(5) . . ?
C22 N5 N4 120.5(5) . . ?
C26 N6 C29 120.9(5) . . ?
C26 N6 C30 121.1(5) . . ?
C29 N6 C30 118.1(5) . . ?
C34 O4 C31 108.5(7) . . ?

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.046

_shelxl_version_number           2014-3

