# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_cu_dm14304_0m

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H27 N3 O2'
_chemical_formula_weight         485.56

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   17.5165(3)
_cell_length_b                   5.88650(10)
_cell_length_c                   23.6140(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.9970(10)
_cell_angle_gamma                90
_cell_volume                     2425.61(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    1950
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      68.80

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4726
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5722
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.878
_diffrn_reflns_theta_max         69.992
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.674
_diffrn_reflns_point_group_measured_fraction_full 0.693
_reflns_number_total             3102
_reflns_number_gt                2887
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.286
_reflns_Friedel_fraction_max     0.334
_reflns_Friedel_fraction_full    0.349

_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)+(0.0901P)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_abs_structure_details 
; 
 Flack x determined using 598 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.2(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3102
_refine_ls_number_parameters     335
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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
N1 N 0.24118(13) 0.7403(5) 0.27786(10) 0.0413(6) Uani 1 1 d . . . . .
H1 H 0.2380 0.8622 0.2991 0.050 Uiso 1 1 calc R U . . .
N2 N 0.14129(13) 0.3561(5) 0.35563(9) 0.0378(6) Uani 1 1 d . . . . .
N3 N 0.23044(16) 0.0258(6) 0.06592(11) 0.0509(7) Uani 1 1 d . . . . .
H3 H 0.2418 -0.0956 0.0466 0.061 Uiso 1 1 calc R U . . .
O1 O 0.25913(12) 0.2568(5) 0.32794(8) 0.0477(6) Uani 1 1 d . . . . .
O2 O 0.49315(11) 0.6968(5) 0.14998(10) 0.0496(6) Uani 1 1 d . . . . .
C1 C 0.20241(16) 0.3762(6) 0.32358(11) 0.0364(7) Uani 1 1 d . . . . .
C2 C 0.18302(15) 0.5691(6) 0.27915(10) 0.0338(6) Uani 1 1 d . . . . .
C3 C 0.16897(15) 0.4610(6) 0.21922(11) 0.0321(6) Uani 1 1 d . . . . .
H3A H 0.1316 0.3355 0.2207 0.039 Uiso 1 1 calc R U . . .
H3B H 0.1464 0.5766 0.1923 0.039 Uiso 1 1 calc R U . . .
C4 C 0.24288(14) 0.3687(6) 0.19722(10) 0.0329(6) Uani 1 1 d . . . . .
H4 H 0.2603 0.2393 0.2226 0.039 Uiso 1 1 calc R U . . .
C5 C 0.30594(15) 0.5489(6) 0.20358(10) 0.0318(6) Uani 1 1 d . . . . .
C6 C 0.36940(15) 0.5381(6) 0.17128(11) 0.0346(6) Uani 1 1 d . . . . .
H6 H 0.3724 0.4203 0.1441 0.042 Uiso 1 1 calc R U . . .
C7 C 0.42796(15) 0.6979(7) 0.17863(11) 0.0372(7) Uani 1 1 d . . . . .
C8 C 0.42307(15) 0.8738(6) 0.21769(12) 0.0379(6) Uani 1 1 d . . . . .
H8 H 0.4618 0.9868 0.2219 0.045 Uiso 1 1 calc R U . . .
C9 C 0.36116(15) 0.8819(6) 0.25019(11) 0.0355(6) Uani 1 1 d . . . . .
H9 H 0.3584 1.0002 0.2773 0.043 Uiso 1 1 calc R U . . .
C10 C 0.30273(14) 0.7213(6) 0.24420(10) 0.0330(6) Uani 1 1 d . . . . .
C11 C 0.50846(17) 0.5004(7) 0.11811(14) 0.0487(8) Uani 1 1 d . . . . .
H11A H 0.5041 0.3650 0.1418 0.073 Uiso 1 1 calc R U . . .
H11B H 0.5604 0.5098 0.1059 0.073 Uiso 1 1 calc R U . . .
H11C H 0.4714 0.4907 0.0846 0.073 Uiso 1 1 calc R U . . .
C12 C 0.10860(15) 0.6612(6) 0.29832(10) 0.0347(7) Uani 1 1 d . . . . .
C13 C 0.06311(16) 0.8395(6) 0.27796(11) 0.0374(7) Uani 1 1 d . . . . .
H13 H 0.0786 0.9340 0.2484 0.045 Uiso 1 1 calc R U . . .
C14 C -0.00626(16) 0.8787(7) 0.30155(12) 0.0411(7) Uani 1 1 d . . . . .
H14 H -0.0381 1.0015 0.2882 0.049 Uiso 1 1 calc R U . . .
C15 C -0.02862(15) 0.7394(7) 0.34415(12) 0.0415(8) Uani 1 1 d . . . . .
H15 H -0.0764 0.7665 0.3592 0.050 Uiso 1 1 calc R U . . .
C16 C 0.01713(15) 0.5594(7) 0.36579(12) 0.0404(7) Uani 1 1 d . . . . .
H16 H 0.0019 0.4654 0.3955 0.048 Uiso 1 1 calc R U . . .
C17 C 0.08555(15) 0.5243(6) 0.34205(10) 0.0347(7) Uani 1 1 d . . . . .
C18 C 0.13357(18) 0.1752(6) 0.39685(11) 0.0405(7) Uani 1 1 d . . . . .
H18A H 0.1745 0.0617 0.3929 0.049 Uiso 1 1 calc R U . . .
H18B H 0.0837 0.0984 0.3878 0.049 Uiso 1 1 calc R U . . .
C19 C 0.13816(14) 0.2555(6) 0.45859(11) 0.0361(7) Uani 1 1 d . . . . .
C20 C 0.1120(2) 0.1095(7) 0.49847(14) 0.0501(8) Uani 1 1 d . . . . .
H20 H 0.0886 -0.0304 0.4868 0.060 Uiso 1 1 calc R U . . .
C21 C 0.1200(3) 0.1683(9) 0.55582(16) 0.0657(12) Uani 1 1 d . . . . .
H21 H 0.1031 0.0662 0.5833 0.079 Uiso 1 1 calc R U . . .
C22 C 0.1524(2) 0.3728(8) 0.57316(13) 0.0525(9) Uani 1 1 d . . . . .
H22 H 0.1576 0.4122 0.6123 0.063 Uiso 1 1 calc R U . . .
C23 C 0.17668(17) 0.5175(8) 0.53370(12) 0.0470(9) Uani 1 1 d . . . . .
H23 H 0.1986 0.6593 0.5454 0.056 Uiso 1 1 calc R U . . .
C24 C 0.16977(17) 0.4598(7) 0.47591(12) 0.0410(7) Uani 1 1 d . . . . .
H24 H 0.1870 0.5624 0.4487 0.049 Uiso 1 1 calc R U . . .
C25 C 0.22747(14) 0.2723(6) 0.13788(11) 0.0333(6) Uani 1 1 d . . . . .
C26 C 0.25602(18) 0.0694(7) 0.12153(13) 0.0449(8) Uani 1 1 d . . . . .
H26 H 0.2887 -0.0272 0.1450 0.054 Uiso 1 1 calc R U . . .
C27 C 0.18221(14) 0.3643(6) 0.08897(10) 0.0349(6) Uani 1 1 d . . . . .
C28 C 0.18505(15) 0.1989(7) 0.04554(11) 0.0413(8) Uani 1 1 d . . . . .
C29 C 0.14440(17) 0.2215(8) -0.00832(12) 0.0505(9) Uani 1 1 d . . . . .
H29 H 0.1466 0.1082 -0.0368 0.061 Uiso 1 1 calc R U . . .
C30 C 0.10145(19) 0.4149(9) -0.01782(13) 0.0560(11) Uani 1 1 d . . . . .
H30 H 0.0725 0.4346 -0.0534 0.067 Uiso 1 1 calc R U . . .
C31 C 0.09932(19) 0.5840(9) 0.02375(13) 0.0544(10) Uani 1 1 d . . . . .
H31 H 0.0702 0.7179 0.0155 0.065 Uiso 1 1 calc R U . . .
C32 C 0.13930(17) 0.5585(7) 0.07694(12) 0.0436(7) Uani 1 1 d . . . . .
H32 H 0.1371 0.6740 0.1049 0.052 Uiso 1 1 calc R 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
N1 C10 1.399(3) . ?
N1 C2 1.435(4) . ?
N1 H1 0.8800 . ?
N2 C1 1.369(3) . ?
N2 C17 1.408(4) . ?
N2 C18 1.457(4) . ?
N3 C28 1.355(5) . ?
N3 C26 1.374(4) . ?
N3 H3 0.8800 . ?
O1 C1 1.214(4) . ?
O2 C7 1.377(3) . ?
O2 C11 1.418(5) . ?
C1 C2 1.563(4) . ?
C2 C12 1.517(4) . ?
C2 C3 1.551(4) . ?
C3 C4 1.536(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C25 1.514(4) . ?
C4 C5 1.529(4) . ?
C4 H4 1.0000 . ?
C5 C10 1.401(4) . ?
C5 C6 1.403(4) . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(5) . ?
C8 C9 1.383(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(4) . ?
C9 H9 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.379(4) . ?
C12 C17 1.397(4) . ?
C13 C14 1.399(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C18 C19 1.528(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.371(5) . ?
C19 C20 1.382(5) . ?
C20 C21 1.393(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.358(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.364(5) . ?
C25 C27 1.448(4) . ?
C26 H26 0.9500 . ?
C27 C32 1.384(5) . ?
C27 C28 1.418(4) . ?
C28 C29 1.409(4) . ?
C29 C30 1.372(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

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
C10 N1 C2 122.6(3) . . ?
C10 N1 H1 118.7 . . ?
C2 N1 H1 118.7 . . ?
C1 N2 C17 111.9(3) . . ?
C1 N2 C18 123.7(3) . . ?
C17 N2 C18 124.3(2) . . ?
C28 N3 C26 109.4(3) . . ?
C28 N3 H3 125.3 . . ?
C26 N3 H3 125.3 . . ?
C7 O2 C11 117.9(3) . . ?
O1 C1 N2 125.2(3) . . ?
O1 C1 C2 127.3(2) . . ?
N2 C1 C2 107.4(2) . . ?
N1 C2 C12 112.7(3) . . ?
N1 C2 C3 109.0(2) . . ?
C12 C2 C3 110.3(2) . . ?
N1 C2 C1 114.3(2) . . ?
C12 C2 C1 101.6(2) . . ?
C3 C2 C1 108.8(3) . . ?
C4 C3 C2 112.5(2) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C25 C4 C5 114.8(2) . . ?
C25 C4 C3 111.0(2) . . ?
C5 C4 C3 110.2(3) . . ?
C25 C4 H4 106.8 . . ?
C5 C4 H4 106.8 . . ?
C3 C4 H4 106.8 . . ?
C10 C5 C6 119.1(3) . . ?
C10 C5 C4 119.9(2) . . ?
C6 C5 C4 121.0(3) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O2 C7 C6 124.7(3) . . ?
O2 C7 C8 115.5(3) . . ?
C6 C7 C8 119.8(2) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 121.7(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C9 C10 N1 119.0(3) . . ?
C9 C10 C5 119.3(2) . . ?
N1 C10 C5 121.7(3) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 120.1(2) . . ?
C13 C12 C2 130.8(3) . . ?
C17 C12 C2 109.0(3) . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 117.1(3) . . ?
C17 C16 H16 121.5 . . ?
C15 C16 H16 121.5 . . ?
C16 C17 C12 122.0(3) . . ?
C16 C17 N2 128.4(3) . . ?
C12 C17 N2 109.6(2) . . ?
N2 C18 C19 114.3(3) . . ?
N2 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
N2 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C24 C19 C20 119.4(3) . . ?
C24 C19 C18 122.8(3) . . ?
C20 C19 C18 117.7(3) . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.1(3) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C27 106.9(3) . . ?
C26 C25 C4 123.4(3) . . ?
C27 C25 C4 129.7(3) . . ?
C25 C26 N3 109.7(3) . . ?
C25 C26 H26 125.2 . . ?
N3 C26 H26 125.2 . . ?
C32 C27 C28 118.1(3) . . ?
C32 C27 C25 136.3(3) . . ?
C28 C27 C25 105.6(3) . . ?
N3 C28 C29 128.8(3) . . ?
N3 C28 C27 108.4(3) . . ?
C29 C28 C27 122.7(4) . . ?
C30 C29 C28 116.9(3) . . ?
C30 C29 H29 121.5 . . ?
C28 C29 H29 121.5 . . ?
C29 C30 C31 121.5(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C27 C32 C31 119.7(3) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?

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
C17 N2 C1 O1 177.8(3) . . . . ?
C18 N2 C1 O1 -4.9(5) . . . . ?
C17 N2 C1 C2 -5.3(3) . . . . ?
C18 N2 C1 C2 172.0(3) . . . . ?
C10 N1 C2 C12 -157.0(2) . . . . ?
C10 N1 C2 C3 -34.3(4) . . . . ?
C10 N1 C2 C1 87.6(3) . . . . ?
O1 C1 C2 N1 -54.8(4) . . . . ?
N2 C1 C2 N1 128.4(3) . . . . ?
O1 C1 C2 C12 -176.4(3) . . . . ?
N2 C1 C2 C12 6.8(3) . . . . ?
O1 C1 C2 C3 67.2(4) . . . . ?
N2 C1 C2 C3 -109.6(3) . . . . ?
N1 C2 C3 C4 54.8(3) . . . . ?
C12 C2 C3 C4 179.0(3) . . . . ?
C1 C2 C3 C4 -70.4(3) . . . . ?
C2 C3 C4 C25 -178.0(3) . . . . ?
C2 C3 C4 C5 -49.7(3) . . . . ?
C25 C4 C5 C10 150.0(3) . . . . ?
C3 C4 C5 C10 23.8(3) . . . . ?
C25 C4 C5 C6 -33.3(4) . . . . ?
C3 C4 C5 C6 -159.5(2) . . . . ?
C10 C5 C6 C7 -1.0(4) . . . . ?
C4 C5 C6 C7 -177.7(3) . . . . ?
C11 O2 C7 C6 -11.3(4) . . . . ?
C11 O2 C7 C8 168.2(3) . . . . ?
C5 C6 C7 O2 178.2(3) . . . . ?
C5 C6 C7 C8 -1.3(4) . . . . ?
O2 C7 C8 C9 -177.1(3) . . . . ?
C6 C7 C8 C9 2.4(4) . . . . ?
C7 C8 C9 C10 -1.2(5) . . . . ?
C8 C9 C10 N1 -179.3(3) . . . . ?
C8 C9 C10 C5 -1.1(4) . . . . ?
C2 N1 C10 C9 -172.8(3) . . . . ?
C2 N1 C10 C5 9.1(4) . . . . ?
C6 C5 C10 C9 2.2(4) . . . . ?
C4 C5 C10 C9 178.9(3) . . . . ?
C6 C5 C10 N1 -179.7(3) . . . . ?
C4 C5 C10 N1 -2.9(4) . . . . ?
N1 C2 C12 C13 54.6(4) . . . . ?
C3 C2 C12 C13 -67.3(4) . . . . ?
C1 C2 C12 C13 177.4(3) . . . . ?
N1 C2 C12 C17 -128.8(3) . . . . ?
C3 C2 C12 C17 109.2(3) . . . . ?
C1 C2 C12 C17 -6.0(3) . . . . ?
C17 C12 C13 C14 -0.5(4) . . . . ?
C2 C12 C13 C14 175.7(3) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C15 C16 C17 C12 -0.1(4) . . . . ?
C15 C16 C17 N2 -179.5(3) . . . . ?
C13 C12 C17 C16 0.8(4) . . . . ?
C2 C12 C17 C16 -176.2(3) . . . . ?
C13 C12 C17 N2 -179.6(3) . . . . ?
C2 C12 C17 N2 3.4(3) . . . . ?
C1 N2 C17 C16 -179.1(3) . . . . ?
C18 N2 C17 C16 3.6(5) . . . . ?
C1 N2 C17 C12 1.4(3) . . . . ?
C18 N2 C17 C12 -175.9(3) . . . . ?
C1 N2 C18 C19 112.8(3) . . . . ?
C17 N2 C18 C19 -70.3(3) . . . . ?
N2 C18 C19 C24 -19.3(4) . . . . ?
N2 C18 C19 C20 163.5(3) . . . . ?
C24 C19 C20 C21 -1.9(5) . . . . ?
C18 C19 C20 C21 175.4(3) . . . . ?
C19 C20 C21 C22 1.4(6) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C20 C19 C24 C23 1.2(5) . . . . ?
C18 C19 C24 C23 -176.0(3) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
C5 C4 C25 C26 99.5(3) . . . . ?
C3 C4 C25 C26 -134.8(3) . . . . ?
C5 C4 C25 C27 -81.0(3) . . . . ?
C3 C4 C25 C27 44.7(4) . . . . ?
C27 C25 C26 N3 -1.2(4) . . . . ?
C4 C25 C26 N3 178.4(3) . . . . ?
C28 N3 C26 C25 -0.1(4) . . . . ?
C26 C25 C27 C32 -179.7(3) . . . . ?
C4 C25 C27 C32 0.7(5) . . . . ?
C26 C25 C27 C28 1.9(3) . . . . ?
C4 C25 C27 C28 -177.6(3) . . . . ?
C26 N3 C28 C29 -177.3(3) . . . . ?
C26 N3 C28 C27 1.4(4) . . . . ?
C32 C27 C28 N3 179.3(3) . . . . ?
C25 C27 C28 N3 -2.0(3) . . . . ?
C32 C27 C28 C29 -1.9(4) . . . . ?
C25 C27 C28 C29 176.8(3) . . . . ?
N3 C28 C29 C30 179.2(3) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C31 1.2(5) . . . . ?
C29 C30 C31 C32 -1.8(6) . . . . ?
C28 C27 C32 C31 1.3(4) . . . . ?
C25 C27 C32 C31 -176.8(3) . . . . ?
C30 C31 C32 C27 0.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.88 2.44 3.267(4) 156.9 1_565

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.109

_shelxl_version_number           2014-3



_database_code_depnum_ccdc_archive 'CCDC 1015572'
