# Electronic Supplementary Material (ESI) for ChemComm.
# 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_161220b_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1zh94x
_database_code_depnum_ccdc_archive 'CCDC 1831949'
_audit_update_record             
;
2018-03-23 deposited with the CCDC.
2018-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H30 N2 O2'
_chemical_formula_weight         474.58

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.925(5)
_cell_length_b                   12.453(7)
_cell_length_c                   13.592(8)
_cell_angle_alpha                83.497(8)
_cell_angle_beta                 82.328(7)
_cell_angle_gamma                88.609(8)
_cell_volume                     1320.7(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1543
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.53

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ??
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9809
_exptl_absorpt_correction_T_max  0.9948
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6730
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4551
_reflns_number_gt                2730
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1862P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4551
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2734
_refine_ls_wR_factor_gt          0.2304
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0862(5) 0.2241(3) 0.5730(3) 0.0666(10) Uani 1 1 d . . .
H1 H -0.0321 0.2889 0.5756 0.080 Uiso 1 1 calc R . .
C2 C -0.1924(5) 0.2172(4) 0.5011(3) 0.0798(12) Uani 1 1 d . . .
H2 H -0.2107 0.2772 0.4564 0.096 Uiso 1 1 calc R . .
C3 C -0.2701(6) 0.1220(4) 0.4962(3) 0.0891(13) Uani 1 1 d . . .
H3 H -0.3417 0.1169 0.4480 0.107 Uiso 1 1 calc R . .
C4 C -0.2429(7) 0.0342(4) 0.5619(4) 0.1110(18) Uani 1 1 d . . .
H4 H -0.2958 -0.0307 0.5580 0.133 Uiso 1 1 calc R . .
C5 C -0.1383(7) 0.0407(3) 0.6337(3) 0.0965(16) Uani 1 1 d . . .
H5 H -0.1205 -0.0199 0.6779 0.116 Uiso 1 1 calc R . .
C6 C -0.0593(4) 0.1367(3) 0.6405(2) 0.0570(9) Uani 1 1 d . . .
C7 C 0.0456(4) 0.1445(3) 0.7182(2) 0.0579(9) Uani 1 1 d . . .
C8 C 0.1226(4) 0.1504(3) 0.7871(2) 0.0541(8) Uani 1 1 d . . .
C9 C 0.2015(4) 0.1469(2) 0.8759(2) 0.0475(8) Uani 1 1 d . . .
C10 C 0.2309(4) 0.0413(2) 0.9296(2) 0.0491(8) Uani 1 1 d . . .
C11 C 0.2736(4) 0.0335(2) 1.0225(2) 0.0470(8) Uani 1 1 d . . .
C12 C 0.2842(4) 0.2267(2) 1.0178(2) 0.0476(8) Uani 1 1 d . . .
C13 C 0.2317(4) 0.2369(2) 0.9183(2) 0.0486(8) Uani 1 1 d . . .
C14 C 0.2060(4) 0.3826(2) 0.7787(2) 0.0523(8) Uani 1 1 d . . .
C15 C 0.0586(5) 0.4372(3) 0.7554(3) 0.0629(10) Uani 1 1 d . . .
C16 C 0.0577(7) 0.4834(3) 0.6566(4) 0.0866(14) Uani 1 1 d . . .
H16 H -0.0376 0.5220 0.6387 0.104 Uiso 1 1 calc R . .
C17 C 0.1953(9) 0.4724(4) 0.5862(3) 0.1013(18) Uani 1 1 d . . .
H17 H 0.1921 0.5022 0.5205 0.122 Uiso 1 1 calc R . .
C18 C 0.3374(8) 0.4180(4) 0.6119(3) 0.0933(15) Uani 1 1 d . . .
H18 H 0.4304 0.4118 0.5632 0.112 Uiso 1 1 calc R . .
C19 C 0.3462(5) 0.3720(3) 0.7081(3) 0.0699(10) Uani 1 1 d . . .
C20 C -0.0912(6) 0.4453(4) 0.8325(4) 0.1014(15) Uani 1 1 d . . .
H20A H -0.1231 0.3743 0.8635 0.152 Uiso 1 1 calc R . .
H20B H -0.1846 0.4784 0.8016 0.152 Uiso 1 1 calc R . .
H20C H -0.0630 0.4885 0.8820 0.152 Uiso 1 1 calc R . .
C21 C 0.5085(6) 0.3160(5) 0.7353(4) 0.1171(18) Uani 1 1 d . . .
H21A H 0.5321 0.3361 0.7982 0.176 Uiso 1 1 calc R . .
H21B H 0.6014 0.3374 0.6845 0.176 Uiso 1 1 calc R . .
H21C H 0.4947 0.2391 0.7404 0.176 Uiso 1 1 calc R . .
C22 C 0.3567(4) 0.3067(2) 1.1561(2) 0.0490(8) Uani 1 1 d . . .
C23 C 0.2390(4) 0.2777(3) 1.2402(2) 0.0569(9) Uani 1 1 d . . .
C24 C 0.2885(5) 0.2834(3) 1.3336(3) 0.0707(11) Uani 1 1 d . . .
H24 H 0.2126 0.2627 1.3906 0.085 Uiso 1 1 calc R . .
C25 C 0.4476(6) 0.3190(3) 1.3436(3) 0.0769(12) Uani 1 1 d . . .
H25 H 0.4786 0.3221 1.4069 0.092 Uiso 1 1 calc R . .
C26 C 0.5599(5) 0.3497(3) 1.2607(3) 0.0712(11) Uani 1 1 d . . .
H26 H 0.6667 0.3745 1.2682 0.085 Uiso 1 1 calc R . .
C27 C 0.5183(4) 0.3449(3) 1.1655(3) 0.0563(9) Uani 1 1 d . . .
C28 C 0.0614(5) 0.2456(3) 1.2306(3) 0.0781(11) Uani 1 1 d . . .
H28A H 0.0135 0.2981 1.1845 0.117 Uiso 1 1 calc R . .
H28B H -0.0070 0.2422 1.2947 0.117 Uiso 1 1 calc R . .
H28C H 0.0639 0.1760 1.2064 0.117 Uiso 1 1 calc R . .
C29 C 0.6433(5) 0.3793(3) 1.0737(3) 0.0781(11) Uani 1 1 d . . .
H29A H 0.7457 0.4044 1.0937 0.117 Uiso 1 1 calc R . .
H29B H 0.5938 0.4364 1.0330 0.117 Uiso 1 1 calc R . .
H29C H 0.6696 0.3189 1.0362 0.117 Uiso 1 1 calc R . .
C30 C 0.3058(5) -0.0650(3) 1.0904(2) 0.0606(9) Uani 1 1 d . . .
H30A H 0.2097 -0.0778 1.1412 0.091 Uiso 1 1 calc R . .
H30B H 0.4057 -0.0548 1.1211 0.091 Uiso 1 1 calc R . .
H30C H 0.3229 -0.1260 1.0528 0.091 Uiso 1 1 calc R . .
C31 C 0.2209(5) -0.0599(3) 0.8815(3) 0.0604(9) Uani 1 1 d . . .
C32 C 0.3245(6) -0.0663(3) 0.7822(3) 0.0787(12) Uani 1 1 d . . .
H32A H 0.4339 -0.0976 0.7916 0.118 Uiso 1 1 calc R . .
H32B H 0.3393 0.0051 0.7474 0.118 Uiso 1 1 calc R . .
H32C H 0.2671 -0.1103 0.7437 0.118 Uiso 1 1 calc R . .
N1 N 0.2128(4) 0.3418(2) 0.88031(19) 0.0622(8) Uani 1 1 d . . .
H1A H 0.2040 0.3888 0.9225 0.075 Uiso 1 1 calc R . .
N2 N 0.3118(4) 0.3106(2) 1.05830(18) 0.0538(7) Uani 1 1 d . . .
O1 O 0.2998(3) 0.12544(15) 1.06667(14) 0.0498(6) Uani 1 1 d . . .
O2 O 0.1397(4) -0.1359(2) 0.9247(2) 0.0882(9) 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 C6 1.373(5) . ?
C1 C2 1.382(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.441(4) . ?
C7 C8 1.194(4) . ?
C8 C9 1.427(4) . ?
C9 C13 1.357(4) . ?
C9 C10 1.461(4) . ?
C10 C11 1.342(4) . ?
C10 C31 1.493(4) . ?
C11 O1 1.384(3) . ?
C11 C30 1.488(4) . ?
C12 N2 1.271(4) . ?
C12 O1 1.368(4) . ?
C12 C13 1.459(4) . ?
C13 N1 1.361(4) . ?
C14 C19 1.382(5) . ?
C14 C15 1.392(5) . ?
C14 N1 1.425(4) . ?
C15 C16 1.401(5) . ?
C15 C20 1.484(6) . ?
C16 C17 1.367(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(6) . ?
C18 H18 0.9300 . ?
C19 C21 1.517(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.395(5) . ?
C22 C27 1.403(5) . ?
C22 N2 1.417(4) . ?
C23 C24 1.387(5) . ?
C23 C28 1.499(5) . ?
C24 C25 1.375(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.364(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(5) . ?
C26 H26 0.9300 . ?
C27 C29 1.513(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O2 1.207(4) . ?
C31 C32 1.492(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N1 H1A 0.8600 . ?

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
C6 C1 C2 121.1(4) . . ?
C6 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 118.3(3) . . ?
C1 C6 C7 121.4(3) . . ?
C5 C6 C7 120.3(3) . . ?
C8 C7 C6 175.5(4) . . ?
C7 C8 C9 172.9(4) . . ?
C13 C9 C8 122.9(3) . . ?
C13 C9 C10 118.7(3) . . ?
C8 C9 C10 118.0(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 C31 118.5(3) . . ?
C9 C10 C31 121.0(3) . . ?
C10 C11 O1 120.6(3) . . ?
C10 C11 C30 129.1(3) . . ?
O1 C11 C30 110.3(3) . . ?
N2 C12 O1 121.2(3) . . ?
N2 C12 C13 120.3(3) . . ?
O1 C12 C13 118.5(2) . . ?
C9 C13 N1 127.5(3) . . ?
C9 C13 C12 119.9(3) . . ?
N1 C13 C12 112.5(3) . . ?
C19 C14 C15 122.4(3) . . ?
C19 C14 N1 119.8(3) . . ?
C15 C14 N1 117.7(3) . . ?
C14 C15 C16 117.3(4) . . ?
C14 C15 C20 121.1(3) . . ?
C16 C15 C20 121.7(4) . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.5(5) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C14 117.9(4) . . ?
C18 C19 C21 120.3(4) . . ?
C14 C19 C21 121.8(4) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.9(3) . . ?
C23 C22 N2 121.5(3) . . ?
C27 C22 N2 117.2(3) . . ?
C24 C23 C22 118.2(3) . . ?
C24 C23 C28 120.6(4) . . ?
C22 C23 C28 121.2(3) . . ?
C25 C24 C23 121.3(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 118.2(3) . . ?
C26 C27 C29 121.2(3) . . ?
C22 C27 C29 120.6(3) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C30 H30A 109.5 . . ?
C11 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C11 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 C32 121.6(3) . . ?
O2 C31 C10 120.6(3) . . ?
C32 C31 C10 117.6(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 N1 C14 127.4(3) . . ?
C13 N1 H1A 116.3 . . ?
C14 N1 H1A 116.3 . . ?
C12 N2 C22 123.2(3) . . ?
C12 O1 C11 121.7(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
C6 C1 C2 C3 -0.9(6) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
C2 C1 C6 C5 1.4(6) . . . . ?
C2 C1 C6 C7 -177.4(4) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
C4 C5 C6 C7 177.8(5) . . . . ?
C1 C6 C7 C8 110(5) . . . . ?
C5 C6 C7 C8 -69(5) . . . . ?
C6 C7 C8 C9 42(7) . . . . ?
C7 C8 C9 C13 -132(3) . . . . ?
C7 C8 C9 C10 40(3) . . . . ?
C13 C9 C10 C11 5.3(5) . . . . ?
C8 C9 C10 C11 -167.1(3) . . . . ?
C13 C9 C10 C31 -172.3(3) . . . . ?
C8 C9 C10 C31 15.2(4) . . . . ?
C9 C10 C11 O1 -3.7(5) . . . . ?
C31 C10 C11 O1 174.0(3) . . . . ?
C9 C10 C11 C30 178.8(3) . . . . ?
C31 C10 C11 C30 -3.5(5) . . . . ?
C8 C9 C13 N1 -8.2(5) . . . . ?
C10 C9 C13 N1 179.7(3) . . . . ?
C8 C9 C13 C12 169.0(3) . . . . ?
C10 C9 C13 C12 -3.0(5) . . . . ?
N2 C12 C13 C9 -179.6(3) . . . . ?
O1 C12 C13 C9 -0.7(5) . . . . ?
N2 C12 C13 N1 -2.0(4) . . . . ?
O1 C12 C13 N1 176.9(3) . . . . ?
C19 C14 C15 C16 -0.9(5) . . . . ?
N1 C14 C15 C16 175.7(3) . . . . ?
C19 C14 C15 C20 178.7(4) . . . . ?
N1 C14 C15 C20 -4.6(5) . . . . ?
C14 C15 C16 C17 1.5(5) . . . . ?
C20 C15 C16 C17 -178.2(4) . . . . ?
C15 C16 C17 C18 -1.4(6) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C17 C18 C19 C14 0.0(6) . . . . ?
C17 C18 C19 C21 -177.5(4) . . . . ?
C15 C14 C19 C18 0.2(5) . . . . ?
N1 C14 C19 C18 -176.4(3) . . . . ?
C15 C14 C19 C21 177.6(4) . . . . ?
N1 C14 C19 C21 1.0(5) . . . . ?
C27 C22 C23 C24 -2.5(5) . . . . ?
N2 C22 C23 C24 -175.3(3) . . . . ?
C27 C22 C23 C28 174.9(3) . . . . ?
N2 C22 C23 C28 2.1(5) . . . . ?
C22 C23 C24 C25 1.5(5) . . . . ?
C28 C23 C24 C25 -176.0(4) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C24 C25 C26 C27 -0.7(6) . . . . ?
C25 C26 C27 C22 -0.3(5) . . . . ?
C25 C26 C27 C29 179.9(3) . . . . ?
C23 C22 C27 C26 2.0(5) . . . . ?
N2 C22 C27 C26 175.1(3) . . . . ?
C23 C22 C27 C29 -178.2(3) . . . . ?
N2 C22 C27 C29 -5.1(4) . . . . ?
C11 C10 C31 O2 50.5(5) . . . . ?
C9 C10 C31 O2 -131.8(4) . . . . ?
C11 C10 C31 C32 -125.1(4) . . . . ?
C9 C10 C31 C32 52.6(4) . . . . ?
C9 C13 N1 C14 -19.9(6) . . . . ?
C12 C13 N1 C14 162.7(3) . . . . ?
C19 C14 N1 C13 -64.0(5) . . . . ?
C15 C14 N1 C13 119.2(4) . . . . ?
O1 C12 N2 C22 -1.3(5) . . . . ?
C13 C12 N2 C22 177.5(3) . . . . ?
C23 C22 N2 C12 -71.1(4) . . . . ?
C27 C22 N2 C12 115.8(4) . . . . ?
N2 C12 O1 C11 -178.6(3) . . . . ?
C13 C12 O1 C11 2.5(4) . . . . ?
C10 C11 O1 C12 -0.3(4) . . . . ?
C30 C11 O1 C12 177.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_mo_70428a
_audit_block_doi                 10.5517/ccdc.csd.cc1zh95y
_database_code_depnum_ccdc_archive 'CCDC 1831950'
_audit_update_record             
;
2018-03-23 deposited with the CCDC.
2018-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 N2 O2'
_chemical_formula_weight         446.53

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   31.480(6)
_cell_length_b                   7.4853(13)
_cell_length_c                   20.361(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.443(2)
_cell_angle_gamma                90
_cell_volume                     4646.2(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5777
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      29.19

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            18126
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6136
_reflns_number_gt                4570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0795P)²+2.1837P] 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         6136
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.007
_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 0.09998(4) 0.77076(17) 0.12092(6) 0.0309(3) Uani 1 1 d . . . . .
N2 N 0.11580(3) 0.61766(15) -0.00667(5) 0.0262(2) Uani 1 1 d . . . . .
O1 O 0.02594(3) 0.77854(14) 0.06474(5) 0.0311(2) Uani 1 1 d . . . . .
O2 O -0.07489(4) 0.6870(2) -0.11422(6) 0.0552(4) Uani 1 1 d . . . . .
C1 C 0.06990(4) 0.74144(18) 0.06775(7) 0.0265(3) Uani 1 1 d . . . . .
C2 C 0.07679(4) 0.67538(18) 0.00527(6) 0.0254(3) Uani 1 1 d . . . . .
C3 C 0.04399(4) 0.66472(18) -0.05451(6) 0.0253(3) Uani 1 1 d . . . . .
C4 C -0.00062(4) 0.71451(18) -0.05334(7) 0.0266(3) Uani 1 1 d . . . . .
C5 C -0.00753(4) 0.76758(18) 0.00665(7) 0.0277(3) Uani 1 1 d . . . . .
C6 C 0.10796(4) 0.56983(18) -0.07428(7) 0.0270(3) Uani 1 1 d . . . . .
C7 C 0.06395(4) 0.59824(19) -0.10428(7) 0.0286(3) Uani 1 1 d . . . . .
H7 H 0.0498 0.5769 -0.1500 0.034 Uiso 1 1 calc R U . . .
C8 C 0.09417(4) 0.82766(19) 0.18400(6) 0.0289(3) Uani 1 1 d . . . . .
C9 C 0.12696(4) 0.9405(2) 0.22204(7) 0.0322(3) Uani 1 1 d . . . . .
C10 C 0.12524(5) 0.9864(2) 0.28743(7) 0.0385(3) Uani 1 1 d . . . . .
H10 H 0.1471 1.0611 0.3133 0.046 Uiso 1 1 calc R U . . .
C11 C 0.09220(5) 0.9253(2) 0.31554(7) 0.0416(4) Uani 1 1 d . . . . .
H11 H 0.0917 0.9583 0.3599 0.050 Uiso 1 1 calc R U . . .
C12 C 0.06002(5) 0.8155(2) 0.27786(8) 0.0410(4) Uani 1 1 d . . . . .
H12 H 0.0374 0.7736 0.2965 0.049 Uiso 1 1 calc R U . . .
C13 C 0.06091(5) 0.7668(2) 0.21246(7) 0.0356(3) Uani 1 1 d . . . . .
H13 H 0.0389 0.6920 0.1871 0.043 Uiso 1 1 calc R U . . .
C14 C 0.16323(5) 1.0064(3) 0.19224(8) 0.0473(4) Uani 1 1 d . . . . .
H14A H 0.1830 1.0815 0.2250 0.071 Uiso 1 1 calc R U . . .
H14B H 0.1508 1.0750 0.1516 0.071 Uiso 1 1 calc R U . . .
H14C H 0.1793 0.9052 0.1809 0.071 Uiso 1 1 calc R U . . .
C15 C 0.15809(4) 0.6212(2) 0.04142(6) 0.0286(3) Uani 1 1 d . . . . .
C16 C 0.18749(5) 0.7549(2) 0.03729(8) 0.0358(3) Uani 1 1 d . . . . .
C17 C 0.22883(5) 0.7467(3) 0.08316(9) 0.0488(4) Uani 1 1 d . . . . .
H17 H 0.2499 0.8342 0.0814 0.059 Uiso 1 1 calc R U . . .
C18 C 0.23896(5) 0.6131(3) 0.13058(9) 0.0546(5) Uani 1 1 d . . . . .
H18 H 0.2670 0.6096 0.1604 0.065 Uiso 1 1 calc R U . . .
C19 C 0.20876(5) 0.4846(3) 0.13520(8) 0.0498(5) Uani 1 1 d . . . . .
H19 H 0.2159 0.3958 0.1688 0.060 Uiso 1 1 calc R U . . .
C20 C 0.16777(5) 0.4861(2) 0.09032(7) 0.0379(3) Uani 1 1 d . . . . .
H20 H 0.1469 0.3982 0.0926 0.046 Uiso 1 1 calc R U . . .
C21 C 0.17571(7) 0.9038(3) -0.01226(11) 0.0544(5) Uani 1 1 d . . . . .
H21A H 0.1696 0.8563 -0.0580 0.082 Uiso 1 1 calc R U . . .
H21B H 0.1999 0.9875 -0.0055 0.082 Uiso 1 1 calc R U . . .
H21C H 0.1499 0.9645 -0.0057 0.082 Uiso 1 1 calc R U . . .
C22 C 0.14132(4) 0.50213(19) -0.10722(7) 0.0291(3) Uani 1 1 d . . . . .
C23 C 0.17614(5) 0.3919(2) -0.07479(8) 0.0366(3) Uani 1 1 d . . . . .
H23 H 0.1796 0.3610 -0.0290 0.044 Uiso 1 1 calc R U . . .
C24 C 0.20556(5) 0.3280(2) -0.10966(9) 0.0458(4) Uani 1 1 d . . . . .
H24 H 0.2289 0.2543 -0.0874 0.055 Uiso 1 1 calc R U . . .
C25 C 0.20082(6) 0.3720(3) -0.17717(10) 0.0495(4) Uani 1 1 d . . . . .
H25 H 0.2211 0.3299 -0.2004 0.059 Uiso 1 1 calc R U . . .
C26 C 0.16616(6) 0.4777(3) -0.21010(8) 0.0461(4) Uani 1 1 d . . . . .
H26 H 0.1624 0.5052 -0.2562 0.055 Uiso 1 1 calc R U . . .
C27 C 0.13701(5) 0.5433(2) -0.17547(8) 0.0373(3) Uani 1 1 d . . . . .
H27 H 0.1138 0.6170 -0.1982 0.045 Uiso 1 1 calc R U . . .
C28 C -0.03744(4) 0.7168(2) -0.11592(7) 0.0319(3) Uani 1 1 d . . . . .
C29 C -0.02719(5) 0.7593(2) -0.18229(8) 0.0405(4) Uani 1 1 d . . . . .
H29A H -0.0213 0.6495 -0.2037 0.061 Uiso 1 1 calc R U . . .
H29B H -0.0016 0.8361 -0.1744 0.061 Uiso 1 1 calc R U . . .
H29C H -0.0520 0.8200 -0.2117 0.061 Uiso 1 1 calc R U . . .
C30 C -0.04917(5) 0.8289(2) 0.02203(8) 0.0356(3) Uani 1 1 d . . . . .
H30A H -0.0694 0.8692 -0.0194 0.053 Uiso 1 1 calc R U . . .
H30B H -0.0429 0.9265 0.0543 0.053 Uiso 1 1 calc R U . . .
H30C H -0.0622 0.7307 0.0412 0.053 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 C1 1.2670(17) . ?
N1 C8 1.4079(17) . ?
N2 C2 1.3792(16) . ?
N2 C6 1.3837(16) . ?
N2 C15 1.4428(16) . ?
O1 C5 1.3763(16) . ?
O1 C1 1.3977(15) . ?
O2 C28 1.2089(17) . ?
C1 C2 1.4311(18) . ?
C2 C3 1.3882(17) . ?
C3 C7 1.4097(18) . ?
C3 C4 1.4590(17) . ?
C4 C5 1.3525(19) . ?
C4 C28 1.4935(18) . ?
C5 C30 1.4937(18) . ?
C6 C7 1.3839(18) . ?
C6 C22 1.4703(18) . ?
C8 C13 1.394(2) . ?
C8 C9 1.407(2) . ?
C9 C10 1.389(2) . ?
C9 C14 1.504(2) . ?
C10 C11 1.384(2) . ?
C11 C12 1.379(2) . ?
C12 C13 1.388(2) . ?
C15 C16 1.380(2) . ?
C15 C20 1.398(2) . ?
C16 C17 1.401(2) . ?
C16 C21 1.487(3) . ?
C17 C18 1.371(3) . ?
C18 C19 1.372(3) . ?
C19 C20 1.383(2) . ?
C22 C27 1.396(2) . ?
C22 C23 1.399(2) . ?
C23 C24 1.385(2) . ?
C24 C25 1.385(3) . ?
C25 C26 1.379(3) . ?
C26 C27 1.379(2) . ?
C28 C29 1.500(2) . ?

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 N1 C8 126.32(12) . . ?
C2 N2 C6 108.10(10) . . ?
C2 N2 C15 125.87(11) . . ?
C6 N2 C15 125.83(11) . . ?
C5 O1 C1 124.27(10) . . ?
N1 C1 O1 121.60(12) . . ?
N1 C1 C2 124.93(12) . . ?
O1 C1 C2 113.44(11) . . ?
N2 C2 C3 109.13(11) . . ?
N2 C2 C1 127.16(11) . . ?
C3 C2 C1 123.69(12) . . ?
C2 C3 C7 106.45(11) . . ?
C2 C3 C4 118.66(12) . . ?
C7 C3 C4 134.86(12) . . ?
C5 C4 C3 117.51(12) . . ?
C5 C4 C28 120.12(12) . . ?
C3 C4 C28 122.29(12) . . ?
C4 C5 O1 122.18(12) . . ?
C4 C5 C30 128.80(12) . . ?
O1 C5 C30 108.98(11) . . ?
N2 C6 C7 108.06(11) . . ?
N2 C6 C22 124.93(12) . . ?
C7 C6 C22 127.01(12) . . ?
C6 C7 C3 108.27(11) . . ?
C13 C8 C9 119.44(13) . . ?
C13 C8 N1 124.24(13) . . ?
C9 C8 N1 116.05(12) . . ?
C10 C9 C8 118.52(14) . . ?
C10 C9 C14 121.37(14) . . ?
C8 C9 C14 120.11(13) . . ?
C11 C10 C9 121.83(15) . . ?
C12 C11 C10 119.37(14) . . ?
C11 C12 C13 120.17(15) . . ?
C12 C13 C8 120.67(14) . . ?
C16 C15 C20 122.51(13) . . ?
C16 C15 N2 119.41(13) . . ?
C20 C15 N2 118.08(12) . . ?
C15 C16 C17 116.95(15) . . ?
C15 C16 C21 121.83(14) . . ?
C17 C16 C21 121.21(15) . . ?
C18 C17 C16 121.02(17) . . ?
C17 C18 C19 121.08(15) . . ?
C18 C19 C20 119.83(16) . . ?
C19 C20 C15 118.57(15) . . ?
C27 C22 C23 118.04(13) . . ?
C27 C22 C6 118.34(13) . . ?
C23 C22 C6 123.55(13) . . ?
C24 C23 C22 120.47(15) . . ?
C25 C24 C23 120.41(16) . . ?
C26 C25 C24 119.70(15) . . ?
C25 C26 C27 120.14(16) . . ?
C26 C27 C22 121.22(15) . . ?
O2 C28 C4 121.89(13) . . ?
O2 C28 C29 119.70(13) . . ?
C4 C28 C29 118.40(12) . . ?

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
C8 N1 C1 O1 5.6(2) . . . . ?
C8 N1 C1 C2 -176.83(14) . . . . ?
C5 O1 C1 N1 172.83(13) . . . . ?
C5 O1 C1 C2 -5.01(18) . . . . ?
C6 N2 C2 C3 -0.02(15) . . . . ?
C15 N2 C2 C3 175.09(12) . . . . ?
C6 N2 C2 C1 -178.38(13) . . . . ?
C15 N2 C2 C1 -3.3(2) . . . . ?
N1 C1 C2 N2 6.2(2) . . . . ?
O1 C1 C2 N2 -176.04(12) . . . . ?
N1 C1 C2 C3 -171.94(14) . . . . ?
O1 C1 C2 C3 5.82(19) . . . . ?
N2 C2 C3 C7 -0.03(15) . . . . ?
C1 C2 C3 C7 178.40(13) . . . . ?
N2 C2 C3 C4 178.23(11) . . . . ?
C1 C2 C3 C4 -3.3(2) . . . . ?
C2 C3 C4 C5 -0.43(19) . . . . ?
C7 C3 C4 C5 177.22(15) . . . . ?
C2 C3 C4 C28 176.56(13) . . . . ?
C7 C3 C4 C28 -5.8(2) . . . . ?
C3 C4 C5 O1 1.3(2) . . . . ?
C28 C4 C5 O1 -175.80(12) . . . . ?
C3 C4 C5 C30 178.61(13) . . . . ?
C28 C4 C5 C30 1.6(2) . . . . ?
C1 O1 C5 C4 1.7(2) . . . . ?
C1 O1 C5 C30 -176.12(12) . . . . ?
C2 N2 C6 C7 0.06(15) . . . . ?
C15 N2 C6 C7 -175.05(12) . . . . ?
C2 N2 C6 C22 179.68(13) . . . . ?
C15 N2 C6 C22 4.6(2) . . . . ?
N2 C6 C7 C3 -0.08(16) . . . . ?
C22 C6 C7 C3 -179.68(13) . . . . ?
C2 C3 C7 C6 0.07(15) . . . . ?
C4 C3 C7 C6 -177.78(14) . . . . ?
C1 N1 C8 C13 39.6(2) . . . . ?
C1 N1 C8 C9 -146.49(15) . . . . ?
C13 C8 C9 C10 0.5(2) . . . . ?
N1 C8 C9 C10 -173.72(13) . . . . ?
C13 C8 C9 C14 179.63(15) . . . . ?
N1 C8 C9 C14 5.4(2) . . . . ?
C8 C9 C10 C11 -0.4(2) . . . . ?
C14 C9 C10 C11 -179.47(16) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C12 C13 C8 0.0(2) . . . . ?
C9 C8 C13 C12 -0.4(2) . . . . ?
N1 C8 C13 C12 173.40(14) . . . . ?
C2 N2 C15 C16 -101.08(16) . . . . ?
C6 N2 C15 C16 73.17(18) . . . . ?
C2 N2 C15 C20 79.59(17) . . . . ?
C6 N2 C15 C20 -106.15(16) . . . . ?
C20 C15 C16 C17 2.3(2) . . . . ?
N2 C15 C16 C17 -176.96(13) . . . . ?
C20 C15 C16 C21 -176.18(15) . . . . ?
N2 C15 C16 C21 4.5(2) . . . . ?
C15 C16 C17 C18 -1.2(2) . . . . ?
C21 C16 C17 C18 177.37(18) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 C20 1.8(3) . . . . ?
C18 C19 C20 C15 -0.6(2) . . . . ?
C16 C15 C20 C19 -1.5(2) . . . . ?
N2 C15 C20 C19 177.81(13) . . . . ?
N2 C6 C22 C27 -147.72(14) . . . . ?
C7 C6 C22 C27 31.8(2) . . . . ?
N2 C6 C22 C23 35.3(2) . . . . ?
C7 C6 C22 C23 -145.20(15) . . . . ?
C27 C22 C23 C24 0.7(2) . . . . ?
C6 C22 C23 C24 177.77(14) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C24 C25 C26 C27 1.7(3) . . . . ?
C25 C26 C27 C22 -1.1(3) . . . . ?
C23 C22 C27 C26 -0.1(2) . . . . ?
C6 C22 C27 C26 -177.28(14) . . . . ?
C5 C4 C28 O2 -33.2(2) . . . . ?
C3 C4 C28 O2 149.88(16) . . . . ?
C5 C4 C28 C29 146.14(15) . . . . ?
C3 C4 C28 C29 -30.8(2) . . . . ?

_refine_diff_density_max         0.335
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.044

