# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_exp_759
_database_code_depnum_ccdc_archive 'CCDC 1859079'
_audit_update_record             
;
2018-07-30 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_audit_creation_date             2015-11-20
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H22 N6 O S'
_chemical_formula_sum            'C21 H22 N6 O S'
_chemical_formula_weight         406.51
_chemical_melting_point          ?
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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   6.4066(5)
_cell_length_b                   18.5404(16)
_cell_length_c                   16.5770(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.794(7)
_cell_angle_gamma                90.00
_cell_volume                     1968.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    663
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.1850
_cell_measurement_theta_min      2.4610
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'reddish orange'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.1563
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7951
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.20
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 15.9555
_diffrn_measured_fraction_theta_full 0.9502
_diffrn_measured_fraction_theta_max 0.9502
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00    2.00   1.0000   36.9700
omega____ theta____ kappa____ phi______ frames
    -      -20.6362  -99.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   91.00   1.0000   36.9700
omega____ theta____ kappa____ phi______ frames
    -       23.1362    0.0000  -30.0000 141

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00   30.00   1.0000   36.9700
omega____ theta____ kappa____ phi______ frames
    -       23.1362   77.0000  150.0000 21
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0718428000
_diffrn_orient_matrix_UB_12      -0.0282380000
_diffrn_orient_matrix_UB_13      0.0072963000
_diffrn_orient_matrix_UB_21      0.0259048000
_diffrn_orient_matrix_UB_22      -0.0164174000
_diffrn_orient_matrix_UB_23      -0.0369927000
_diffrn_orient_matrix_UB_31      0.0803365000
_diffrn_orient_matrix_UB_32      -0.0198947000
_diffrn_orient_matrix_UB_33      0.0202333000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2052
_reflns_number_total             4680
_reflns_odcompleteness_completeness 95.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1936
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0080P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0948
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
S1 S -0.12578(13) 0.79362(5) 0.46162(5) 0.0427(3) Uani 1 1 d . . .
O2 O 0.5289(4) 0.58708(13) 0.30278(12) 0.0532(7) Uani 1 1 d . . .
N2 N 0.4367(4) 0.61226(15) 0.46804(15) 0.0368(7) Uani 1 1 d . . .
C11 C 0.1921(5) 1.0009(2) 0.5653(2) 0.0492(11) Uani 1 1 d . . .
H11 H 0.2545 1.0406 0.5417 0.059 Uiso 1 1 calc R . .
C12 C 0.2483(5) 0.93180(19) 0.5430(2) 0.0418(9) Uani 1 1 d . . .
H12 H 0.3506 0.9247 0.5053 0.050 Uiso 1 1 calc R . .
N13 N 0.6502(4) 0.67434(14) 0.60022(14) 0.0325(7) Uani 1 1 d . . .
N3 N 0.1770(4) 0.69763(15) 0.47427(14) 0.0325(7) Uani 1 1 d . . .
N1 N 0.4849(5) 0.81268(19) 0.65210(18) 0.0449(9) Uani 1 1 d . . .
N14 N 0.7514(4) 0.70799(14) 0.65648(14) 0.0348(7) Uani 1 1 d . . .
C4 C 0.3634(5) 0.67427(17) 0.50239(18) 0.0328(8) Uani 1 1 d . . .
C5 C 0.4761(4) 0.70905(18) 0.56680(17) 0.0303(8) Uani 1 1 d . . .
N4 N 0.2172(4) 0.80193(14) 0.55553(14) 0.0321(7) Uani 1 1 d . . .
C27 C 0.2970(5) 0.57039(18) 0.41437(18) 0.0443(10) Uani 1 1 d . . .
H27A H 0.1538 0.5773 0.4300 0.053 Uiso 1 1 calc R . .
H27B H 0.3300 0.5195 0.4198 0.053 Uiso 1 1 calc R . .
C17 C 1.2192(5) 0.67634(19) 0.78360(19) 0.0439(10) Uani 1 1 d . . .
H17 H 1.2841 0.6983 0.8281 0.053 Uiso 1 1 calc R . .
C6 C 0.3955(5) 0.77489(18) 0.59273(18) 0.0321(8) Uani 1 1 d . . .
C18 C 1.3089(5) 0.6165(2) 0.7504(2) 0.0406(9) Uani 1 1 d . . .
C16 C 1.0338(5) 0.70472(18) 0.75209(17) 0.0410(9) Uani 1 1 d . . .
H16 H 0.9756 0.7453 0.7755 0.049 Uiso 1 1 calc R . .
C9 C -0.0528(5) 0.9524(2) 0.6569(2) 0.0485(11) Uani 1 1 d . . .
H9 H -0.1550 0.9595 0.6947 0.058 Uiso 1 1 calc R . .
C2 C 0.0999(5) 0.76093(18) 0.49865(18) 0.0329(9) Uani 1 1 d . . .
C19 C 1.2077(5) 0.58475(18) 0.68381(19) 0.0443(10) Uani 1 1 d . . .
H19 H 1.2657 0.5441 0.6605 0.053 Uiso 1 1 calc R . .
C24 C 0.6647(5) 0.62903(19) 0.35423(19) 0.0508(10) Uani 1 1 d . . .
H24A H 0.6274 0.6796 0.3490 0.061 Uiso 1 1 calc R . .
H24B H 0.8073 0.6235 0.3371 0.061 Uiso 1 1 calc R . .
C23 C 0.6524(5) 0.60667(18) 0.44194(18) 0.0408(9) Uani 1 1 d . . .
H23A H 0.7010 0.5574 0.4484 0.049 Uiso 1 1 calc R . .
H23B H 0.7419 0.6376 0.4752 0.049 Uiso 1 1 calc R . .
C10 C 0.0430(6) 1.0107(2) 0.6227(2) 0.0509(11) Uani 1 1 d . . .
H10 H 0.0073 1.0572 0.6384 0.061 Uiso 1 1 calc R . .
C21 C 1.5086(5) 0.58510(19) 0.78623(19) 0.0594(12) Uani 1 1 d . . .
H21A H 1.5809 0.6213 0.8177 0.089 Uiso 1 1 calc R . .
H21B H 1.5956 0.5692 0.7436 0.089 Uiso 1 1 calc R . .
H21C H 1.4762 0.5449 0.8201 0.089 Uiso 1 1 calc R . .
C7 C 0.1514(5) 0.87405(18) 0.5772(2) 0.0321(8) Uani 1 1 d . . .
C26 C 0.3181(5) 0.5930(2) 0.32742(19) 0.0542(11) Uani 1 1 d . . .
H26A H 0.2292 0.5628 0.2931 0.065 Uiso 1 1 calc R . .
H26B H 0.2715 0.6425 0.3210 0.065 Uiso 1 1 calc R . .
C15 C 0.9353(5) 0.67271(18) 0.68578(18) 0.0332(9) Uani 1 1 d . . .
C20 C 1.0225(5) 0.61246(18) 0.65164(18) 0.0398(9) Uani 1 1 d . . .
H20 H 0.9572 0.5905 0.6072 0.048 Uiso 1 1 calc R . .
C8 C 0.0029(5) 0.8831(2) 0.63496(19) 0.0419(9) Uani 1 1 d . . .
H8 H -0.0588 0.8433 0.6587 0.050 Uiso 1 1 calc R . .
H1A H 0.606(5) 0.7923(19) 0.6758(18) 0.077(13) Uiso 1 1 d . . .
H1B H 0.438(5) 0.8539(18) 0.669(2) 0.061(13) 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
S1 C2 1.667(3) . ?
O2 C24 1.429(3) . ?
O2 C26 1.428(4) . ?
N2 C4 1.372(4) . ?
N2 C27 1.464(3) . ?
N2 C23 1.465(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(4) . ?
C11 C10 1.381(5) . ?
C12 H12 0.9300 . ?
C12 C7 1.369(4) . ?
N13 N14 1.281(3) . ?
N13 C5 1.388(3) . ?
N3 C4 1.340(3) . ?
N3 C2 1.341(4) . ?
N1 C6 1.324(4) . ?
N1 H1A 0.94(3) . ?
N1 H1B 0.87(3) . ?
N14 C15 1.420(3) . ?
C4 C5 1.424(4) . ?
C5 C6 1.398(4) . ?
N4 C6 1.376(3) . ?
N4 C2 1.410(3) . ?
N4 C7 1.451(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.511(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(4) . ?
C17 C16 1.386(4) . ?
C18 C19 1.393(4) . ?
C18 C21 1.510(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.384(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(5) . ?
C9 C8 1.386(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.516(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C10 H10 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C7 C8 1.381(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C15 C20 1.378(4) . ?
C20 H20 0.9300 . ?
C8 H8 0.9300 . ?

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
C26 O2 C24 110.6(3) . . ?
C4 N2 C27 119.1(3) . . ?
C4 N2 C23 121.3(3) . . ?
C27 N2 C23 110.3(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(4) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 C11 119.2(4) . . ?
C7 C12 H12 120.4 . . ?
N14 N13 C5 116.5(3) . . ?
C4 N3 C2 120.7(3) . . ?
C6 N1 H1A 116(2) . . ?
C6 N1 H1B 124(2) . . ?
H1A N1 H1B 121(3) . . ?
N13 N14 C15 114.8(3) . . ?
N2 C4 C5 121.2(3) . . ?
N3 C4 N2 116.0(3) . . ?
N3 C4 C5 122.7(3) . . ?
N13 C5 C4 118.1(3) . . ?
N13 C5 C6 125.6(3) . . ?
C6 C5 C4 116.2(3) . . ?
C6 N4 C2 121.4(3) . . ?
C6 N4 C7 117.9(3) . . ?
C2 N4 C7 120.7(2) . . ?
N2 C27 H27A 109.4 . . ?
N2 C27 H27B 109.4 . . ?
N2 C27 C26 111.2(3) . . ?
H27A C27 H27B 108.0 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C18 C17 H17 119.3 . . ?
C18 C17 C16 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
N1 C6 C5 122.4(3) . . ?
N1 C6 N4 118.3(3) . . ?
N4 C6 C5 119.3(3) . . ?
C17 C18 C19 117.9(3) . . ?
C17 C18 C21 121.0(3) . . ?
C19 C18 C21 121.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
N3 C2 S1 122.1(2) . . ?
N3 C2 N4 118.7(3) . . ?
N4 C2 S1 119.2(2) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
O2 C24 H24A 109.2 . . ?
O2 C24 H24B 109.2 . . ?
O2 C24 C23 112.0(3) . . ?
H24A C24 H24B 107.9 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
N2 C23 C24 110.0(2) . . ?
N2 C23 H23A 109.7 . . ?
N2 C23 H23B 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C7 N4 118.6(3) . . ?
C12 C7 C8 121.5(3) . . ?
C8 C7 N4 119.7(3) . . ?
O2 C26 C27 111.4(2) . . ?
O2 C26 H26A 109.3 . . ?
O2 C26 H26B 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C16 C15 N14 115.3(3) . . ?
C20 C15 N14 125.1(3) . . ?
C20 C15 C16 119.5(3) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 C19 119.7(3) . . ?
C15 C20 H20 120.1 . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 H8 120.6 . . ?
####################################################################### 
# 
# 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_exp_848
_database_code_depnum_ccdc_archive 'CCDC 1859080'
_audit_update_record             
;
2018-07-30 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_audit_creation_date             2016-02-18
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C22 H22 N6 O2)'
_chemical_formula_sum            'C44 H44 N12 O4'
_chemical_formula_weight         804.91
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y+1/2, z+1/2'
4 'x+1/2, -y+1/2, z'

_cell_length_a                   21.5416(13)
_cell_length_b                   5.9720(4)
_cell_length_c                   15.4401(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1986.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1086
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.3310
_cell_measurement_theta_min      3.5410
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6843
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.71
_diffrn_reflns_theta_min         2.31
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 15.9555
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.6059
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   67.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1360  -19.0000 -150.0000 117

#__ type_ start__ end____ width___ exp.time_
  2 omega   58.00   98.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1360 -178.0000  -90.0000 40
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0269709000
_diffrn_orient_matrix_UB_12      0.0329901000
_diffrn_orient_matrix_UB_13      -0.0230735000
_diffrn_orient_matrix_UB_21      0.0175990000
_diffrn_orient_matrix_UB_22      0.0058841000
_diffrn_orient_matrix_UB_23      -0.0387394000
_diffrn_orient_matrix_UB_31      -0.0069021000
_diffrn_orient_matrix_UB_32      -0.1139618000
_diffrn_orient_matrix_UB_33      -0.0086894000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1605
_reflns_number_total             2840
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2840
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0331P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0984
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C5 C -0.48816(14) -0.3171(4) -0.4311(2) 0.0427(7) Uani 1 1 d . . .
N1 N -0.41305(12) -0.1754(4) -0.32839(17) 0.0463(6) Uani 1 1 d . . .
N7 N -0.43809(11) -0.5956(4) -0.47617(17) 0.0438(6) Uani 1 1 d . . .
N8 N -0.39921(12) -0.5081(4) -0.41612(17) 0.0468(6) Uani 1 1 d . . .
C9 C -0.43181(15) -0.3316(5) -0.3881(2) 0.0430(7) Uani 1 1 d . . .
C24 C -0.39439(15) -1.1760(5) -0.6160(2) 0.0453(8) Uani 1 1 d . . .
C10 C -0.35518(15) -0.1963(5) -0.2826(2) 0.0480(8) Uani 1 1 d . . .
C22 C -0.46513(16) -0.8788(5) -0.5818(2) 0.0478(8) Uani 1 1 d . . .
H22 H -0.5031 -0.8076 -0.5899 0.057 Uiso 1 1 calc R . .
C13 C -0.24389(19) -0.2366(6) -0.1947(3) 0.0727(11) Uani 1 1 d . . .
H13 H -0.2066 -0.2494 -0.1649 0.087 Uiso 1 1 calc R . .
C4 C -0.52777(15) -0.1261(5) -0.4144(2) 0.0471(8) Uani 1 1 d . . .
O2 O -0.37748(11) -1.3665(4) -0.65790(15) 0.0635(7) Uani 1 1 d . . .
N6 N -0.49171(11) -0.4887(4) -0.48803(18) 0.0448(6) Uani 1 1 d . . .
N3 N -0.50857(13) 0.0221(4) -0.35580(18) 0.0506(7) Uani 1 1 d . . .
C25 C -0.35259(15) -1.0885(5) -0.5573(2) 0.0524(9) Uani 1 1 d . . .
H25 H -0.3148 -1.1605 -0.5485 0.063 Uiso 1 1 calc R . .
C1 C -0.4193(2) -1.4572(6) -0.7209(3) 0.0716(12) Uani 1 1 d . . .
H1A H -0.4269 -1.3478 -0.7652 0.107 Uiso 1 1 calc R . .
H1B H -0.4578 -1.4959 -0.6933 0.107 Uiso 1 1 calc R . .
H1C H -0.4013 -1.5887 -0.7464 0.107 Uiso 1 1 calc R . .
C21 C -0.42293(14) -0.7924(5) -0.5238(2) 0.0418(7) Uani 1 1 d . . .
O1 O -0.43802(11) 0.1459(4) -0.25812(16) 0.0630(7) Uani 1 1 d . . .
C14 C -0.2855(2) -0.4130(6) -0.1960(3) 0.0729(11) Uani 1 1 d . . .
H14 H -0.2757 -0.5459 -0.1677 0.088 Uiso 1 1 calc R . .
C23 C -0.45147(16) -1.0702(5) -0.6281(2) 0.0481(8) Uani 1 1 d . . .
H23 H -0.4802 -1.1283 -0.6671 0.058 Uiso 1 1 calc R . .
C12 C -0.25822(18) -0.0422(6) -0.2380(3) 0.0651(10) Uani 1 1 d . . .
H12 H -0.2302 0.0764 -0.2374 0.078 Uiso 1 1 calc R . .
C2 C -0.45355(16) 0.0066(5) -0.3127(2) 0.0497(8) Uani 1 1 d . . .
C11 C -0.31350(17) -0.0205(5) -0.2822(2) 0.0547(9) Uani 1 1 d . . .
H11 H -0.3226 0.1114 -0.3116 0.066 Uiso 1 1 calc R . .
N4 N -0.58120(13) -0.0869(4) -0.4571(2) 0.0575(8) Uani 1 1 d . . .
C17 C -0.67500(16) -0.3078(5) -0.4690(3) 0.0691(11) Uani 1 1 d . . .
H17A H -0.6979 -0.4085 -0.5066 0.083 Uiso 1 1 calc R . .
H17B H -0.6669 -0.3857 -0.4151 0.083 Uiso 1 1 calc R . .
C19 C -0.67716(18) 0.0667(5) -0.3986(3) 0.0681(10) Uani 1 1 d . . .
H19A H -0.7011 0.2032 -0.3918 0.082 Uiso 1 1 calc R . .
H19B H -0.6691 0.0062 -0.3414 0.082 Uiso 1 1 calc R . .
C16 C -0.61353(16) -0.2458(5) -0.5119(3) 0.0625(10) Uani 1 1 d . . .
H16A H -0.5883 -0.3789 -0.5197 0.075 Uiso 1 1 calc R . .
H16B H -0.6212 -0.1800 -0.5683 0.075 Uiso 1 1 calc R . .
C20 C -0.61649(16) 0.1197(5) -0.4428(3) 0.0650(11) Uani 1 1 d . . .
H20A H -0.6245 0.1924 -0.4978 0.078 Uiso 1 1 calc R . .
H20B H -0.5925 0.2215 -0.4070 0.078 Uiso 1 1 calc R . .
C26 C -0.36582(15) -0.8963(5) -0.5114(2) 0.0472(8) Uani 1 1 d . . .
H26 H -0.3370 -0.8371 -0.4728 0.057 Uiso 1 1 calc R . .
C15 C -0.34195(18) -0.3936(5) -0.2392(2) 0.0599(10) Uani 1 1 d . . .
H15 H -0.3703 -0.5111 -0.2390 0.072 Uiso 1 1 calc R . .
C18 C -0.71418(16) -0.1011(5) -0.4509(3) 0.0725(11) Uani 1 1 d . . .
H18A H -0.7270 -0.0337 -0.5052 0.087 Uiso 1 1 calc R . .
H18B H -0.7512 -0.1437 -0.4191 0.087 Uiso 1 1 calc R . .


_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
C5 C9 1.386(4) . ?
C5 C4 1.447(4) . ?
C5 N6 1.353(4) . ?
N1 C9 1.372(4) . ?
N1 C10 1.439(4) . ?
N1 C2 1.415(4) . ?
N7 N8 1.354(3) . ?
N7 N6 1.333(3) . ?
N7 C21 1.424(4) . ?
N8 C9 1.338(4) . ?
C24 O2 1.358(3) . ?
C24 C25 1.381(5) . ?
C24 C23 1.395(4) . ?
C10 C11 1.382(4) . ?
C10 C15 1.385(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.377(4) . ?
C22 C23 1.380(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(5) . ?
C13 C12 1.374(5) . ?
C4 N3 1.332(4) . ?
C4 N4 1.346(4) . ?
O2 C1 1.432(4) . ?
N3 C2 1.363(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C21 C26 1.391(4) . ?
O1 C2 1.230(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(5) . ?
C23 H23 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.379(5) . ?
C11 H11 0.9300 . ?
N4 C16 1.450(4) . ?
N4 C20 1.466(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.526(5) . ?
C17 C18 1.521(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.508(5) . ?
C19 C18 1.514(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C26 H26 0.9300 . ?
C15 H15 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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
C9 C5 C4 118.7(3) . . ?
N6 C5 C9 108.3(3) . . ?
N6 C5 C4 132.7(3) . . ?
C9 N1 C10 121.8(2) . . ?
C9 N1 C2 117.1(3) . . ?
C2 N1 C10 121.1(2) . . ?
N8 N7 C21 122.0(2) . . ?
N6 N7 N8 116.4(2) . . ?
N6 N7 C21 121.6(2) . . ?
C9 N8 N7 101.6(2) . . ?
N1 C9 C5 122.5(3) . . ?
N8 C9 C5 110.7(3) . . ?
N8 C9 N1 126.7(3) . . ?
O2 C24 C25 117.1(3) . . ?
O2 C24 C23 123.6(3) . . ?
C25 C24 C23 119.4(3) . . ?
C11 C10 N1 119.9(3) . . ?
C11 C10 C15 120.7(3) . . ?
C15 C10 N1 119.3(3) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(4) . . ?
N3 C4 C5 117.5(3) . . ?
N3 C4 N4 118.8(3) . . ?
N4 C4 C5 123.7(3) . . ?
C24 O2 C1 118.1(3) . . ?
N7 N6 C5 103.0(2) . . ?
C4 N3 C2 123.8(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C22 C21 N7 119.6(3) . . ?
C22 C21 C26 120.4(3) . . ?
C26 C21 N7 120.0(3) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
N3 C2 N1 120.3(3) . . ?
O1 C2 N1 118.0(3) . . ?
O1 C2 N3 121.7(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C4 N4 C16 125.6(3) . . ?
C4 N4 C20 121.1(3) . . ?
C16 N4 C20 112.9(3) . . ?
H17A C17 H17B 108.0 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C18 C17 C16 111.3(3) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 C18 110.7(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
N4 C16 C17 108.8(3) . . ?
N4 C16 H16A 109.9 . . ?
N4 C16 H16B 109.9 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N4 C20 C19 110.0(3) . . ?
N4 C20 H20A 109.7 . . ?
N4 C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C25 C26 C21 118.9(3) . . ?
C25 C26 H26 120.5 . . ?
C21 C26 H26 120.5 . . ?
C10 C15 C14 118.9(3) . . ?
C10 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 C17 110.1(3) . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?

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
C5 C4 N3 C2 1.7(4) . . . . ?
C5 C4 N4 C16 13.2(5) . . . . ?
C5 C4 N4 C20 -174.5(3) . . . . ?
N1 C10 C11 C12 179.9(3) . . . . ?
N1 C10 C15 C14 179.2(3) . . . . ?
N7 N8 C9 C5 -0.2(3) . . . . ?
N7 N8 C9 N1 -177.1(3) . . . . ?
N7 C21 C26 C25 179.1(3) . . . . ?
N8 N7 N6 C5 -0.2(3) . . . . ?
N8 N7 C21 C22 177.7(3) . . . . ?
N8 N7 C21 C26 -2.2(4) . . . . ?
C9 C5 C4 N3 -2.4(4) . . . . ?
C9 C5 C4 N4 175.0(3) . . . . ?
C9 C5 N6 N7 0.1(3) . . . . ?
C9 N1 C10 C11 127.5(3) . . . . ?
C9 N1 C10 C15 -52.5(4) . . . . ?
C9 N1 C2 N3 0.0(4) . . . . ?
C9 N1 C2 O1 178.6(3) . . . . ?
C24 C25 C26 C21 1.2(5) . . . . ?
C10 N1 C9 C5 178.2(3) . . . . ?
C10 N1 C9 N8 -5.2(5) . . . . ?
C10 N1 C2 N3 -179.1(3) . . . . ?
C10 N1 C2 O1 -0.5(4) . . . . ?
C22 C21 C26 C25 -0.8(4) . . . . ?
C13 C14 C15 C10 1.4(6) . . . . ?
C13 C12 C11 C10 0.4(6) . . . . ?
C4 C5 C9 N1 2.1(4) . . . . ?
C4 C5 C9 N8 -175.0(3) . . . . ?
C4 C5 N6 N7 174.2(3) . . . . ?
C4 N3 C2 N1 -0.5(5) . . . . ?
C4 N3 C2 O1 -179.0(3) . . . . ?
C4 N4 C16 C17 112.9(4) . . . . ?
C4 N4 C20 C19 -112.5(4) . . . . ?
O2 C24 C25 C26 -179.7(3) . . . . ?
O2 C24 C23 C22 179.0(3) . . . . ?
N6 C5 C9 N1 177.1(3) . . . . ?
N6 C5 C9 N8 0.0(3) . . . . ?
N6 C5 C4 N3 -176.0(3) . . . . ?
N6 C5 C4 N4 1.4(5) . . . . ?
N6 N7 N8 C9 0.3(3) . . . . ?
N6 N7 C21 C22 -1.8(4) . . . . ?
N6 N7 C21 C26 178.3(3) . . . . ?
N3 C4 N4 C16 -169.4(3) . . . . ?
N3 C4 N4 C20 2.9(5) . . . . ?
C25 C24 O2 C1 -178.3(3) . . . . ?
C25 C24 C23 C22 0.6(5) . . . . ?
C21 N7 N8 C9 -179.2(3) . . . . ?
C21 N7 N6 C5 179.3(2) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C14 C13 C12 C11 0.2(6) . . . . ?
C23 C24 O2 C1 3.2(4) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C23 C22 C21 N7 -179.5(3) . . . . ?
C23 C22 C21 C26 0.4(5) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C2 N1 C9 C5 -0.9(4) . . . . ?
C2 N1 C9 N8 175.7(3) . . . . ?
C2 N1 C10 C11 -53.5(4) . . . . ?
C2 N1 C10 C15 126.6(3) . . . . ?
C11 C10 C15 C14 -0.7(5) . . . . ?
N4 C4 N3 C2 -175.9(3) . . . . ?
C16 N4 C20 C19 60.7(4) . . . . ?
C16 C17 C18 C19 -54.2(5) . . . . ?
C20 N4 C16 C17 -59.9(4) . . . . ?
C20 C19 C18 C17 54.1(5) . . . . ?
C15 C10 C11 C12 -0.1(5) . . . . ?
C18 C17 C16 N4 56.3(4) . . . . ?
C18 C19 C20 N4 -56.5(4) . . . . ?
