# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1495439'
_audit_update_record             
;
2016-07-22 deposited with the CCDC.
2016-11-08 downloaded from the CCDC.
;
_audit_creation_date             2016-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H12 N2 O)'
_chemical_formula_sum            'C42 H0.25 N4 O2'
_chemical_formula_weight         592.71
_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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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'

_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.
;
_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_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                   10.672(2)
_cell_length_b                   7.6389(14)
_cell_length_c                   36.525(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.495(3)
_cell_angle_gamma                90
_cell_volume                     2974.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3349
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.516
_cell_measurement_theta_min      2.724
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1185
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            14903
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.721
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3418
_reflns_number_total             5149
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+0.6334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C31(H31), C30(H30), C29(H29), C28(H28),
  C27(H27), C42(H42), C39(H39), C38(H38), C34(H34), C35(H35), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O1 O 0.54972(13) 0.40944(18) 0.64843(4) 0.0428(4) Uani 1 1 d . . . . .
N1 N 0.29418(15) 0.3066(2) 0.63799(5) 0.0379(4) Uani 1 1 d . . . . .
N2 N 0.7142(2) 0.1707(3) 0.50794(6) 0.0704(7) Uani 1 1 d . . . . .
C5 C 0.5481(2) 0.3132(3) 0.68094(6) 0.0392(5) Uani 1 1 d . . . . .
C6 C 0.6601(2) 0.2856(3) 0.69974(6) 0.0517(6) Uani 1 1 d . . . . .
H6 H 0.7348 0.3224 0.6901 0.062 Uiso 1 1 calc R . . . .
C7 C 0.6605(3) 0.2021(3) 0.73332(7) 0.0614(7) Uani 1 1 d . . . . .
H7 H 0.7357 0.1840 0.7466 0.074 Uiso 1 1 calc R . . . .
C8 C 0.5500(3) 0.1461(3) 0.74695(7) 0.0575(7) Uani 1 1 d . . . . .
H8 H 0.5505 0.0893 0.7695 0.069 Uiso 1 1 calc R . . . .
C9 C 0.4388(2) 0.1730(3) 0.72776(6) 0.0489(6) Uani 1 1 d . . . . .
H9 H 0.3647 0.1321 0.7371 0.059 Uiso 1 1 calc R . . . .
C4 C 0.4352(2) 0.2614(3) 0.69419(6) 0.0393(6) Uani 1 1 d . . . . .
C3 C 0.3156(2) 0.3062(3) 0.67611(6) 0.0397(5) Uani 1 1 d . . . . .
C10 C 0.2079(2) 0.3495(3) 0.69174(6) 0.0480(6) Uani 1 1 d . . . . .
H10 H 0.1971 0.3581 0.7168 0.058 Uiso 1 1 calc R . . . .
C11 C 0.1140(2) 0.3799(3) 0.66400(6) 0.0427(6) Uani 1 1 d . . . . .
C12 C 0.16873(19) 0.3500(3) 0.63055(6) 0.0393(5) Uani 1 1 d . . . . .
C13 C 0.1016(2) 0.3743(3) 0.59767(6) 0.0488(6) Uani 1 1 d . . . . .
H13 H 0.1385 0.3555 0.5754 0.059 Uiso 1 1 calc R . . . .
C14 C -0.0210(2) 0.4271(3) 0.59897(7) 0.0566(7) Uani 1 1 d . . . . .
H14 H -0.0681 0.4429 0.5772 0.068 Uiso 1 1 calc R . . . .
C15 C -0.0761(2) 0.4574(3) 0.63192(8) 0.0578(7) Uani 1 1 d . . . . .
H15 H -0.1593 0.4935 0.6320 0.069 Uiso 1 1 calc R . . . .
C16 C -0.0096(2) 0.4348(3) 0.66443(7) 0.0533(7) Uani 1 1 d . . . . .
H16 H -0.0469 0.4561 0.6865 0.064 Uiso 1 1 calc R . . . .
C2 C 0.3838(2) 0.2689(3) 0.61187(6) 0.0361(5) Uani 1 1 d . . . . .
C17 C 0.3492(2) 0.1818(3) 0.57967(6) 0.0432(6) Uani 1 1 d . . . . .
H17 H 0.2676 0.1404 0.5762 0.052 Uiso 1 1 calc R . . . .
C18 C 0.4334(2) 0.1558(3) 0.55284(6) 0.0440(6) Uani 1 1 d . . . . .
H18 H 0.4080 0.1013 0.5310 0.053 Uiso 1 1 calc R . . . .
C19 C 0.5555(2) 0.2107(3) 0.55841(6) 0.0418(6) Uani 1 1 d . . . . .
C21 C 0.5930(2) 0.2902(3) 0.59109(6) 0.0406(6) Uani 1 1 d . . . . .
H21 H 0.6762 0.3240 0.5952 0.049 Uiso 1 1 calc R . . . .
C1 C 0.5079(2) 0.3192(3) 0.61733(6) 0.0355(5) Uani 1 1 d . . . . .
C20 C 0.6443(2) 0.1873(3) 0.53054(7) 0.0497(6) Uani 1 1 d . . . . .
O2 O 0.17327(14) -0.0061(2) 0.40700(4) 0.0502(4) Uani 1 1 d . . . . .
N3 N 0.38369(16) 0.1862(2) 0.38742(5) 0.0400(5) Uani 1 1 d . . . . .
N4 N -0.0884(2) 0.0199(4) 0.26348(7) 0.0919(9) Uani 1 1 d . . . . .
C31 C 0.4886(2) 0.2776(3) 0.43806(6) 0.0482(6) Uani 1 1 d . . . . .
H31 H 0.5074 0.3164 0.4618 0.058 Uiso 1 1 calc R . . . .
C24 C 0.3732(2) 0.2364(3) 0.42414(6) 0.0411(6) Uani 1 1 d . . . . .
C25 C 0.2548(2) 0.2379(3) 0.44237(6) 0.0437(6) Uani 1 1 d . . . . .
C30 C 0.2375(2) 0.3531(3) 0.47132(6) 0.0553(7) Uani 1 1 d . . . . .
H30 H 0.2998 0.4340 0.4777 0.066 Uiso 1 1 calc R . . . .
C29 C 0.1298(3) 0.3489(4) 0.49065(7) 0.0696(8) Uani 1 1 d . . . . .
H29 H 0.1203 0.4258 0.5101 0.084 Uiso 1 1 calc R . . . .
C28 C 0.0364(3) 0.2320(4) 0.48137(8) 0.0765(9) Uani 1 1 d . . . . .
H28 H -0.0366 0.2304 0.4944 0.092 Uiso 1 1 calc R . . . .
C27 C 0.0502(2) 0.1168(4) 0.45286(7) 0.0636(8) Uani 1 1 d . . . . .
H27 H -0.0128 0.0369 0.4465 0.076 Uiso 1 1 calc R . . . .
C26 C 0.1589(2) 0.1220(3) 0.43388(6) 0.0467(6) Uani 1 1 d . . . . .
C22 C 0.1797(2) 0.0610(3) 0.37193(6) 0.0425(6) Uani 1 1 d . . . . .
C42 C 0.0833(2) 0.0248(3) 0.34712(6) 0.0484(6) Uani 1 1 d . . . . .
H42 H 0.0156 -0.0426 0.3540 0.058 Uiso 1 1 calc R . . . .
C40 C 0.0874(2) 0.0895(3) 0.31172(6) 0.0496(6) Uani 1 1 d . . . . .
C41 C -0.0114(3) 0.0500(4) 0.28514(8) 0.0660(8) Uani 1 1 d . . . . .
C39 C 0.1873(2) 0.1926(3) 0.30205(6) 0.0505(6) Uani 1 1 d . . . . .
H39 H 0.1887 0.2396 0.2786 0.061 Uiso 1 1 calc R . . . .
C38 C 0.2841(2) 0.2256(3) 0.32690(6) 0.0450(6) Uani 1 1 d . . . . .
H38 H 0.3512 0.2943 0.3201 0.054 Uiso 1 1 calc R . . . .
C23 C 0.2830(2) 0.1574(3) 0.36215(6) 0.0392(5) Uani 1 1 d . . . . .
C33 C 0.5098(2) 0.1954(3) 0.37912(6) 0.0415(6) Uani 1 1 d . . . . .
C34 C 0.5679(2) 0.1504(3) 0.34737(7) 0.0532(7) Uani 1 1 d . . . . .
H34 H 0.5221 0.1117 0.3267 0.064 Uiso 1 1 calc R . . . .
C35 C 0.6960(3) 0.1652(3) 0.34763(8) 0.0633(7) Uani 1 1 d . . . . .
H35 H 0.7379 0.1362 0.3267 0.076 Uiso 1 1 calc R . . . .
C36 C 0.7642(3) 0.2224(3) 0.37848(9) 0.0676(8) Uani 1 1 d . . . . .
H36 H 0.8509 0.2326 0.3777 0.081 Uiso 1 1 calc R . . . .
C37 C 0.7062(2) 0.2645(3) 0.41010(8) 0.0587(7) Uani 1 1 d . . . . .
H37 H 0.7530 0.3008 0.4308 0.070 Uiso 1 1 calc R . . . .
C32 C 0.5765(2) 0.2519(3) 0.41063(7) 0.0443(6) 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
O1 C5 1.398(2) . ?
O1 C1 1.386(2) . ?
N1 C3 1.401(3) . ?
N1 C12 1.394(3) . ?
N1 C2 1.410(3) . ?
N2 C20 1.143(3) . ?
C5 C6 1.369(3) . ?
C5 C4 1.375(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(3) . ?
C9 H9 0.9300 . ?
C9 C4 1.399(3) . ?
C4 C3 1.452(3) . ?
C3 C10 1.347(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.413(3) . ?
C11 C12 1.396(3) . ?
C11 C16 1.385(3) . ?
C12 C13 1.384(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(3) . ?
C16 H16 0.9300 . ?
C2 C17 1.387(3) . ?
C2 C1 1.385(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(3) . ?
C19 C21 1.383(3) . ?
C19 C20 1.432(3) . ?
C21 H21 0.9300 . ?
C21 C1 1.367(3) . ?
O2 C26 1.400(3) . ?
O2 C22 1.384(2) . ?
N3 C24 1.404(3) . ?
N3 C23 1.403(3) . ?
N3 C33 1.394(3) . ?
N4 C41 1.139(3) . ?
C31 H31 0.9300 . ?
C31 C24 1.349(3) . ?
C31 C32 1.416(3) . ?
C24 C25 1.453(3) . ?
C25 C30 1.394(3) . ?
C25 C26 1.378(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.375(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.370(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.376(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.377(3) . ?
C22 C42 1.369(3) . ?
C22 C23 1.385(3) . ?
C42 H42 0.9300 . ?
C42 C40 1.387(3) . ?
C40 C41 1.434(4) . ?
C40 C39 1.384(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.369(3) . ?
C38 H38 0.9300 . ?
C38 C23 1.389(3) . ?
C33 C34 1.382(3) . ?
C33 C32 1.395(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.371(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.371(3) . ?
C37 H37 0.9300 . ?
C37 C32 1.388(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
C1 O1 C5 114.79(15) . . ?
C3 N1 C2 125.86(17) . . ?
C12 N1 C3 107.96(17) . . ?
C12 N1 C2 126.18(18) . . ?
C6 C5 O1 117.7(2) . . ?
C6 C5 C4 122.6(2) . . ?
C4 C5 O1 119.59(19) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(2) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C4 120.8(2) . . ?
C4 C9 H9 119.6 . . ?
C5 C4 C9 117.1(2) . . ?
C5 C4 C3 122.6(2) . . ?
C9 C4 C3 120.1(2) . . ?
N1 C3 C4 123.70(19) . . ?
C10 C3 N1 108.36(19) . . ?
C10 C3 C4 127.9(2) . . ?
C3 C10 H10 125.4 . . ?
C3 C10 C11 109.2(2) . . ?
C11 C10 H10 125.4 . . ?
C12 C11 C10 106.89(19) . . ?
C16 C11 C10 133.4(2) . . ?
C16 C11 C12 119.6(2) . . ?
N1 C12 C11 107.62(19) . . ?
C13 C12 N1 131.1(2) . . ?
C13 C12 C11 121.2(2) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.9(2) . . ?
C14 C13 H13 121.1 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 120.4 . . ?
C15 C16 C11 119.1(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C2 N1 120.56(19) . . ?
C1 C2 N1 121.22(19) . . ?
C1 C2 C17 118.2(2) . . ?
C2 C17 H17 119.5 . . ?
C18 C17 C2 121.1(2) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C21 119.9(2) . . ?
C18 C19 C20 120.6(2) . . ?
C21 C19 C20 119.5(2) . . ?
C19 C21 H21 120.0 . . ?
C1 C21 C19 120.0(2) . . ?
C1 C21 H21 120.0 . . ?
C2 C1 O1 121.86(18) . . ?
C21 C1 O1 117.05(19) . . ?
C21 C1 C2 121.0(2) . . ?
N2 C20 C19 178.8(3) . . ?
C22 O2 C26 113.69(17) . . ?
C23 N3 C24 125.47(18) . . ?
C33 N3 C24 108.19(18) . . ?
C33 N3 C23 125.72(18) . . ?
C24 C31 H31 125.6 . . ?
C24 C31 C32 108.9(2) . . ?
C32 C31 H31 125.6 . . ?
N3 C24 C25 123.2(2) . . ?
C31 C24 N3 108.28(19) . . ?
C31 C24 C25 128.5(2) . . ?
C30 C25 C24 119.9(2) . . ?
C26 C25 C24 122.9(2) . . ?
C26 C25 C30 117.0(2) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.1(3) . . ?
C29 C30 H30 119.5 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C28 C27 H27 120.6 . . ?
C28 C27 C26 118.9(3) . . ?
C26 C27 H27 120.6 . . ?
C25 C26 O2 120.3(2) . . ?
C27 C26 O2 117.0(2) . . ?
C27 C26 C25 122.6(2) . . ?
O2 C22 C23 120.5(2) . . ?
C42 C22 O2 118.1(2) . . ?
C42 C22 C23 121.3(2) . . ?
C22 C42 H42 120.3 . . ?
C22 C42 C40 119.4(2) . . ?
C40 C42 H42 120.3 . . ?
C42 C40 C41 120.3(2) . . ?
C39 C40 C42 119.8(2) . . ?
C39 C40 C41 119.9(2) . . ?
N4 C41 C40 178.6(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C39 C38 H38 119.7 . . ?
C39 C38 C23 120.6(2) . . ?
C23 C38 H38 119.7 . . ?
C22 C23 N3 120.6(2) . . ?
C22 C23 C38 118.5(2) . . ?
C38 C23 N3 120.9(2) . . ?
N3 C33 C32 107.42(19) . . ?
C34 C33 N3 130.0(2) . . ?
C34 C33 C32 122.5(2) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 C33 117.2(2) . . ?
C35 C34 H34 121.4 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.3(3) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2(3) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C32 118.8(3) . . ?
C32 C37 H37 120.6 . . ?
C33 C32 C31 107.2(2) . . ?
C37 C32 C31 133.8(2) . . ?
C37 C32 C33 118.9(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
