# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_fin
_audit_block_doi                 10.5517/ccdc.csd.cc1jg9gr
_database_code_depnum_ccdc_archive 'CCDC 1413924'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H36 N2 O4'
_chemical_formula_weight         680.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   11.751(5)
_cell_length_b                   12.712(5)
_cell_length_c                   13.460(5)
_cell_angle_alpha                89.482(5)
_cell_angle_beta                 68.529(5)
_cell_angle_gamma                73.872(5)
_cell_volume                     1787.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9841
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23715
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         26.43
_reflns_number_total             7171
_reflns_number_gt                3717
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0669P)²+0.3984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0085(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7171
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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 0.6575(3) 0.3974(3) 0.0282(3) 0.0871(10) Uani 1 1 d . . .
H1 H 0.5718 0.3993 0.0554 0.105 Uiso 1 1 calc R . .
C2 C 0.6887(4) 0.4952(3) 0.0128(3) 0.1022(11) Uani 1 1 d . . .
H2 H 0.6244 0.5620 0.0295 0.123 Uiso 1 1 calc R . .
C3 C 0.8140(4) 0.4935(4) -0.0268(3) 0.1043(12) Uani 1 1 d . . .
H3 H 0.8356 0.5588 -0.0382 0.125 Uiso 1 1 calc R . .
C4 C 0.9072(4) 0.3954(4) -0.0495(3) 0.1163(15) Uani 1 1 d . . .
H4 H 0.9927 0.3940 -0.0771 0.140 Uiso 1 1 calc R . .
C5 C 0.8761(3) 0.2978(3) -0.0320(3) 0.1043(13) Uani 1 1 d . . .
H5 H 0.9409 0.2318 -0.0448 0.125 Uiso 1 1 calc R . .
C6 C 0.7513(3) 0.2966(3) 0.0039(2) 0.0695(8) Uani 1 1 d . . .
C7 C 0.7188(2) 0.1890(3) 0.0203(2) 0.0749(9) Uani 1 1 d . . .
H7A H 0.7065 0.1657 -0.0425 0.090 Uiso 1 1 calc R . .
H7B H 0.7905 0.1332 0.0268 0.090 Uiso 1 1 calc R . .
C8 C 0.5923(2) 0.2182(2) 0.2213(2) 0.0499(6) Uani 1 1 d . . .
C9 C 0.6841(2) 0.2325(2) 0.2564(2) 0.0648(8) Uani 1 1 d . . .
H9 H 0.7668 0.2264 0.2087 0.078 Uiso 1 1 calc R . .
C10 C 0.6481(3) 0.2562(2) 0.3656(3) 0.0695(8) Uani 1 1 d . . .
H10 H 0.7074 0.2677 0.3915 0.083 Uiso 1 1 calc R . .
C11 C 0.5271(3) 0.2630(2) 0.4365(2) 0.0648(7) Uani 1 1 d . . .
H11 H 0.5060 0.2775 0.5097 0.078 Uiso 1 1 calc R . .
C12 C 0.4361(2) 0.2485(2) 0.39961(19) 0.0554(7) Uani 1 1 d . . .
H12 H 0.3537 0.2540 0.4476 0.066 Uiso 1 1 calc R . .
C13 C 0.4689(2) 0.22585(19) 0.29150(18) 0.0455(6) Uani 1 1 d . . .
C14 C 0.4928(2) 0.1901(2) 0.11216(19) 0.0503(6) Uani 1 1 d . . .
C15 C 0.3914(2) 0.21306(19) 0.22647(17) 0.0436(6) Uani 1 1 d . . .
C16 C 0.2837(2) 0.3201(2) 0.23469(18) 0.0462(6) Uani 1 1 d . . .
H16A H 0.2539 0.3625 0.3037 0.055 Uiso 1 1 calc R . .
H16B H 0.3149 0.3652 0.1785 0.055 Uiso 1 1 calc R . .
C17 C 0.1758(2) 0.28426(19) 0.22218(16) 0.0419(6) Uani 1 1 d . . .
C18 C 0.0478(2) 0.37238(19) 0.25554(18) 0.0455(6) Uani 1 1 d . . .
C19 C 0.0155(3) 0.4662(2) 0.3226(2) 0.0624(7) Uani 1 1 d . . .
H19 H 0.0730 0.4761 0.3515 0.075 Uiso 1 1 calc R . .
C20 C -0.1003(3) 0.5456(2) 0.3474(2) 0.0738(8) Uani 1 1 d . . .
H20 H -0.1198 0.6086 0.3923 0.089 Uiso 1 1 calc R . .
C21 C -0.1868(3) 0.5325(2) 0.3067(2) 0.0701(8) Uani 1 1 d . . .
H21 H -0.2652 0.5862 0.3242 0.084 Uiso 1 1 calc R . .
C22 C -0.1574(2) 0.4404(2) 0.2402(2) 0.0672(8) Uani 1 1 d . . .
H22 H -0.2158 0.4311 0.2120 0.081 Uiso 1 1 calc R . .
C23 C -0.0413(2) 0.3610(2) 0.2148(2) 0.0583(7) Uani 1 1 d . . .
H23 H -0.0222 0.2984 0.1695 0.070 Uiso 1 1 calc R . .
C24 C 0.17500(19) 0.18291(19) 0.29045(17) 0.0426(6) Uani 1 1 d . . .
C25 C 0.0936(2) 0.11478(19) 0.27846(18) 0.0465(6) Uani 1 1 d . . .
C26 C 0.1001(2) 0.0542(2) 0.1915(2) 0.0603(7) Uani 1 1 d . . .
H26 H 0.1658 0.0482 0.1251 0.072 Uiso 1 1 calc R . .
C27 C 0.0077(3) 0.0022(2) 0.2039(3) 0.0754(9) Uani 1 1 d . . .
H27 H 0.0111 -0.0386 0.1452 0.091 Uiso 1 1 calc R . .
C28 C -0.0892(3) 0.0102(2) 0.3017(3) 0.0776(9) Uani 1 1 d . . .
H28 H -0.1508 -0.0250 0.3080 0.093 Uiso 1 1 calc R . .
C29 C -0.0976(2) 0.0689(2) 0.3908(2) 0.0659(8) Uani 1 1 d . . .
H29 H -0.1627 0.0733 0.4573 0.079 Uiso 1 1 calc R . .
C30 C -0.0052(2) 0.1209(2) 0.3772(2) 0.0499(6) Uani 1 1 d . . .
C31 C -0.0690(2) 0.1975(2) 0.56932(19) 0.0667(8) Uani 1 1 d . . .
H31A H -0.0233 0.2218 0.6073 0.080 Uiso 1 1 calc R . .
H31B H -0.0755 0.1256 0.5905 0.080 Uiso 1 1 calc R . .
C32 C -0.2013(2) 0.2759(2) 0.6047(2) 0.0592(7) Uani 1 1 d . . .
C33 C -0.2270(3) 0.3711(3) 0.5600(3) 0.0805(9) Uani 1 1 d . . .
H33 H -0.1619 0.3866 0.5030 0.097 Uiso 1 1 calc R . .
C34 C -0.3471(4) 0.4450(3) 0.5973(4) 0.1143(13) Uani 1 1 d . . .
H34 H -0.3622 0.5100 0.5654 0.137 Uiso 1 1 calc R . .
C35 C -0.4430(4) 0.4249(5) 0.6790(5) 0.140(2) Uani 1 1 d . . .
H35 H -0.5229 0.4773 0.7065 0.168 Uiso 1 1 calc R . .
C36 C -0.4224(4) 0.3268(5) 0.7214(4) 0.148(2) Uani 1 1 d . . .
H36 H -0.4901 0.3097 0.7741 0.177 Uiso 1 1 calc R . .
C37 C -0.2998(3) 0.2519(3) 0.6859(3) 0.1062(13) Uani 1 1 d . . .
H37 H -0.2849 0.1864 0.7170 0.127 Uiso 1 1 calc R . .
C38 C 0.1119(2) 0.2217(2) 0.41096(18) 0.0496(6) Uani 1 1 d . . .
C39 C 0.31975(19) 0.12191(19) 0.25174(17) 0.0434(6) Uani 1 1 d . . .
H39 H 0.3429 0.0801 0.1828 0.052 Uiso 1 1 calc R . .
C40 C 0.3601(2) 0.0396(2) 0.32326(19) 0.0481(6) Uani 1 1 d . . .
C41 C 0.4939(2) -0.03371(19) 0.28420(18) 0.0451(6) Uani 1 1 d . . .
C42 C 0.5439(2) -0.0771(2) 0.3595(2) 0.0564(7) Uani 1 1 d . . .
H42 H 0.4932 -0.0601 0.4322 0.068 Uiso 1 1 calc R . .
C43 C 0.6668(2) -0.1445(2) 0.3284(2) 0.0652(7) Uani 1 1 d . . .
H43 H 0.6999 -0.1709 0.3799 0.078 Uiso 1 1 calc R . .
C44 C 0.7413(3) -0.1732(2) 0.2216(2) 0.0691(8) Uani 1 1 d . . .
H44 H 0.8242 -0.2203 0.2006 0.083 Uiso 1 1 calc R . .
C45 C 0.6934(3) -0.1326(3) 0.1460(2) 0.0688(8) Uani 1 1 d . . .
H45 H 0.7440 -0.1521 0.0735 0.083 Uiso 1 1 calc R . .
C46 C 0.5701(2) -0.0627(2) 0.17657(19) 0.0574(7) Uani 1 1 d . . .
H46 H 0.5384 -0.0351 0.1246 0.069 Uiso 1 1 calc R . .
N1 N 0.60421(17) 0.19650(17) 0.11510(15) 0.0551(6) Uani 1 1 d . . .
N2 N 0.00633(17) 0.18596(17) 0.45477(15) 0.0517(5) Uani 1 1 d . . .
O O 0.14496(16) 0.27864(16) 0.46103(13) 0.0653(5) Uani 1 1 d . . .
O1 O 0.47507(15) 0.17145(16) 0.03019(13) 0.0659(5) Uani 1 1 d . . .
O2 O 0.20854(14) 0.24480(14) 0.11338(11) 0.0513(4) Uani 1 1 d . . .
H2A H 0.2866 0.2246 0.0825 0.077 Uiso 1 1 calc R . .
O4 O 0.28388(16) 0.03396(16) 0.41162(14) 0.0737(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
C1 C2 1.385(5) . ?
C1 C6 1.386(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.360(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.513(4) . ?
C7 N1 1.458(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.379(3) . ?
C8 C13 1.388(3) . ?
C8 N1 1.407(3) . ?
C9 C10 1.382(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(3) . ?
C12 H12 0.9300 . ?
C13 C15 1.513(3) . ?
C14 O1 1.232(3) . ?
C14 N1 1.348(3) . ?
C14 C15 1.531(3) . ?
C15 C16 1.552(3) . ?
C15 C39 1.579(3) . ?
C16 C17 1.525(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O2 1.428(2) . ?
C17 C18 1.516(3) . ?
C17 C24 1.576(3) . ?
C18 C19 1.378(3) . ?
C18 C23 1.386(3) . ?
C19 C20 1.375(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.506(3) . ?
C24 C38 1.535(3) . ?
C24 C39 1.546(3) . ?
C25 C26 1.375(3) . ?
C25 C30 1.394(3) . ?
C26 C27 1.381(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.376(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(3) . ?
C29 H29 0.9300 . ?
C30 N2 1.405(3) . ?
C31 N2 1.454(3) . ?
C31 C32 1.497(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.355(4) . ?
C32 C37 1.375(4) . ?
C33 C34 1.371(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.339(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.364(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.397(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 O 1.219(3) . ?
C38 N2 1.366(3) . ?
C39 C40 1.513(3) . ?
C39 H39 0.9800 . ?
C40 O4 1.215(3) . ?
C40 C41 1.485(3) . ?
C41 C46 1.383(3) . ?
C41 C42 1.387(3) . ?
C42 C43 1.368(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.367(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.383(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
O2 H2A 0.8200 . ?

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
C2 C1 C6 121.4(3) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 C7 120.6(3) . . ?
C1 C6 C7 122.1(2) . . ?
N1 C7 C6 113.0(2) . . ?
N1 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C13 122.2(2) . . ?
C9 C8 N1 128.0(2) . . ?
C13 C8 N1 109.78(19) . . ?
C8 C9 C10 117.2(2) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 H9 121.4 . . ?
C11 C10 C9 121.6(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C8 119.3(2) . . ?
C12 C13 C15 132.0(2) . . ?
C8 C13 C15 108.50(19) . . ?
O1 C14 N1 125.3(2) . . ?
O1 C14 C15 125.6(2) . . ?
N1 C14 C15 109.1(2) . . ?
C13 C15 C14 101.58(17) . . ?
C13 C15 C16 112.66(18) . . ?
C14 C15 C16 109.17(18) . . ?
C13 C15 C39 118.87(18) . . ?
C14 C15 C39 111.00(18) . . ?
C16 C15 C39 103.52(17) . . ?
C17 C16 C15 106.49(18) . . ?
C17 C16 H16A 110.4 . . ?
C15 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
O2 C17 C18 106.55(17) . . ?
O2 C17 C16 110.94(17) . . ?
C18 C17 C16 115.60(19) . . ?
O2 C17 C24 107.92(17) . . ?
C18 C17 C24 114.35(17) . . ?
C16 C17 C24 101.31(17) . . ?
C19 C18 C23 117.4(2) . . ?
C19 C18 C17 123.4(2) . . ?
C23 C18 C17 119.2(2) . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 121.4(2) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
C25 C24 C38 101.73(17) . . ?
C25 C24 C39 115.09(19) . . ?
C38 C24 C39 113.82(18) . . ?
C25 C24 C17 114.78(18) . . ?
C38 C24 C17 110.74(18) . . ?
C39 C24 C17 101.15(16) . . ?
C26 C25 C30 119.0(2) . . ?
C26 C25 C24 132.0(2) . . ?
C30 C25 C24 108.9(2) . . ?
C25 C26 C27 119.2(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.6(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C30 117.1(3) . . ?
C28 C29 H29 121.5 . . ?
C30 C29 H29 121.5 . . ?
C29 C30 C25 122.4(2) . . ?
C29 C30 N2 127.8(2) . . ?
C25 C30 N2 109.80(19) . . ?
N2 C31 C32 115.3(2) . . ?
N2 C31 H31A 108.4 . . ?
C32 C31 H31A 108.4 . . ?
N2 C31 H31B 108.4 . . ?
C32 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C37 118.6(3) . . ?
C33 C32 C31 121.9(2) . . ?
C37 C32 C31 119.5(3) . . ?
C32 C33 C34 121.3(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 119.5(4) . . ?
C32 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
O C38 N2 124.1(2) . . ?
O C38 C24 127.1(2) . . ?
N2 C38 C24 108.8(2) . . ?
C40 C39 C24 116.05(18) . . ?
C40 C39 C15 114.29(18) . . ?
C24 C39 C15 106.71(18) . . ?
C40 C39 H39 106.4 . . ?
C24 C39 H39 106.4 . . ?
C15 C39 H39 106.4 . . ?
O4 C40 C41 120.6(2) . . ?
O4 C40 C39 120.2(2) . . ?
C41 C40 C39 119.15(19) . . ?
C46 C41 C42 118.3(2) . . ?
C46 C41 C40 123.3(2) . . ?
C42 C41 C40 118.3(2) . . ?
C43 C42 C41 121.0(2) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 120.1(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.2(2) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C14 N1 C8 110.93(18) . . ?
C14 N1 C7 124.3(2) . . ?
C8 N1 C7 124.7(2) . . ?
C38 N2 C30 110.59(19) . . ?
C38 N2 C31 123.8(2) . . ?
C30 N2 C31 124.8(2) . . ?
C17 O2 H2A 109.5 . . ?

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 -0.1(5) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 C6 3.0(6) . . . . ?
C4 C5 C6 C1 -3.9(5) . . . . ?
C4 C5 C6 C7 178.6(3) . . . . ?
C2 C1 C6 C5 2.5(5) . . . . ?
C2 C1 C6 C7 180.0(3) . . . . ?
C5 C6 C7 N1 141.4(3) . . . . ?
C1 C6 C7 N1 -36.0(4) . . . . ?
C13 C8 C9 C10 -0.7(4) . . . . ?
N1 C8 C9 C10 178.3(2) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C11 C12 C13 C8 -0.2(4) . . . . ?
C11 C12 C13 C15 -175.6(2) . . . . ?
C9 C8 C13 C12 0.1(4) . . . . ?
N1 C8 C13 C12 -179.0(2) . . . . ?
C9 C8 C13 C15 176.5(2) . . . . ?
N1 C8 C13 C15 -2.6(3) . . . . ?
C12 C13 C15 C14 179.3(3) . . . . ?
C8 C13 C15 C14 3.5(2) . . . . ?
C12 C13 C15 C16 62.6(3) . . . . ?
C8 C13 C15 C16 -113.2(2) . . . . ?
C12 C13 C15 C39 -58.7(3) . . . . ?
C8 C13 C15 C39 125.5(2) . . . . ?
O1 C14 C15 C13 178.3(2) . . . . ?
N1 C14 C15 C13 -3.3(2) . . . . ?
O1 C14 C15 C16 -62.5(3) . . . . ?
N1 C14 C15 C16 115.9(2) . . . . ?
O1 C14 C15 C39 51.0(3) . . . . ?
N1 C14 C15 C39 -130.6(2) . . . . ?
C13 C15 C16 C17 -149.73(17) . . . . ?
C14 C15 C16 C17 98.2(2) . . . . ?
C39 C15 C16 C17 -20.1(2) . . . . ?
C15 C16 C17 O2 -73.6(2) . . . . ?
C15 C16 C17 C18 164.94(17) . . . . ?
C15 C16 C17 C24 40.7(2) . . . . ?
O2 C17 C18 C19 -143.6(2) . . . . ?
C16 C17 C18 C19 -19.8(3) . . . . ?
C24 C17 C18 C19 97.3(3) . . . . ?
O2 C17 C18 C23 34.5(3) . . . . ?
C16 C17 C18 C23 158.2(2) . . . . ?
C24 C17 C18 C23 -84.7(3) . . . . ?
C23 C18 C19 C20 -0.4(4) . . . . ?
C17 C18 C19 C20 177.7(2) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C21 C22 C23 C18 0.0(4) . . . . ?
C19 C18 C23 C22 0.1(4) . . . . ?
C17 C18 C23 C22 -178.1(2) . . . . ?
O2 C17 C24 C25 -52.8(2) . . . . ?
C18 C17 C24 C25 65.6(2) . . . . ?
C16 C17 C24 C25 -169.41(17) . . . . ?
O2 C17 C24 C38 -167.28(16) . . . . ?
C18 C17 C24 C38 -48.9(2) . . . . ?
C16 C17 C24 C38 76.1(2) . . . . ?
O2 C17 C24 C39 71.74(19) . . . . ?
C18 C17 C24 C39 -169.90(17) . . . . ?
C16 C17 C24 C39 -44.9(2) . . . . ?
C38 C24 C25 C26 -178.2(3) . . . . ?
C39 C24 C25 C26 -54.6(4) . . . . ?
C17 C24 C25 C26 62.2(3) . . . . ?
C38 C24 C25 C30 3.2(2) . . . . ?
C39 C24 C25 C30 126.8(2) . . . . ?
C17 C24 C25 C30 -116.4(2) . . . . ?
C30 C25 C26 C27 0.8(4) . . . . ?
C24 C25 C26 C27 -177.7(3) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C27 C28 C29 C30 0.9(4) . . . . ?
C28 C29 C30 C25 -0.4(4) . . . . ?
C28 C29 C30 N2 179.5(2) . . . . ?
C26 C25 C30 C29 -0.4(4) . . . . ?
C24 C25 C30 C29 178.4(2) . . . . ?
C26 C25 C30 N2 179.7(2) . . . . ?
C24 C25 C30 N2 -1.5(3) . . . . ?
N2 C31 C32 C33 -37.6(4) . . . . ?
N2 C31 C32 C37 143.3(3) . . . . ?
C37 C32 C33 C34 2.8(5) . . . . ?
C31 C32 C33 C34 -176.3(3) . . . . ?
C32 C33 C34 C35 -0.3(6) . . . . ?
C33 C34 C35 C36 -3.7(8) . . . . ?
C34 C35 C36 C37 5.2(8) . . . . ?
C33 C32 C37 C36 -1.2(5) . . . . ?
C31 C32 C37 C36 177.9(3) . . . . ?
C35 C36 C37 C32 -2.8(7) . . . . ?
C25 C24 C38 O 178.7(3) . . . . ?
C39 C24 C38 O 54.3(3) . . . . ?
C17 C24 C38 O -58.8(3) . . . . ?
C25 C24 C38 N2 -4.0(2) . . . . ?
C39 C24 C38 N2 -128.4(2) . . . . ?
C17 C24 C38 N2 118.5(2) . . . . ?
C25 C24 C39 C40 -73.9(3) . . . . ?
C38 C24 C39 C40 43.0(3) . . . . ?
C17 C24 C39 C40 161.80(18) . . . . ?
C25 C24 C39 C15 157.47(18) . . . . ?
C38 C24 C39 C15 -85.7(2) . . . . ?
C17 C24 C39 C15 33.1(2) . . . . ?
C13 C15 C39 C40 -12.8(3) . . . . ?
C14 C15 C39 C40 104.4(2) . . . . ?
C16 C15 C39 C40 -138.62(19) . . . . ?
C13 C15 C39 C24 116.9(2) . . . . ?
C14 C15 C39 C24 -125.9(2) . . . . ?
C16 C15 C39 C24 -8.9(2) . . . . ?
C24 C39 C40 O4 -9.0(3) . . . . ?
C15 C39 C40 O4 115.8(2) . . . . ?
C24 C39 C40 C41 171.23(19) . . . . ?
C15 C39 C40 C41 -63.9(3) . . . . ?
O4 C40 C41 C46 154.8(2) . . . . ?
C39 C40 C41 C46 -25.5(3) . . . . ?
O4 C40 C41 C42 -23.8(3) . . . . ?
C39 C40 C41 C42 155.9(2) . . . . ?
C46 C41 C42 C43 1.8(4) . . . . ?
C40 C41 C42 C43 -179.5(2) . . . . ?
C41 C42 C43 C44 -2.2(4) . . . . ?
C42 C43 C44 C45 1.3(4) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
C44 C45 C46 C41 -0.3(4) . . . . ?
C42 C41 C46 C45 -0.5(4) . . . . ?
C40 C41 C46 C45 -179.1(2) . . . . ?
O1 C14 N1 C8 -179.6(2) . . . . ?
C15 C14 N1 C8 2.0(3) . . . . ?
O1 C14 N1 C7 4.0(4) . . . . ?
C15 C14 N1 C7 -174.3(2) . . . . ?
C9 C8 N1 C14 -178.6(3) . . . . ?
C13 C8 N1 C14 0.4(3) . . . . ?
C9 C8 N1 C7 -2.3(4) . . . . ?
C13 C8 N1 C7 176.7(2) . . . . ?
C6 C7 N1 C14 111.1(3) . . . . ?
C6 C7 N1 C8 -64.7(4) . . . . ?
O C38 N2 C30 -179.2(2) . . . . ?
C24 C38 N2 C30 3.4(3) . . . . ?
O C38 N2 C31 -9.4(4) . . . . ?
C24 C38 N2 C31 173.2(2) . . . . ?
C29 C30 N2 C38 178.9(2) . . . . ?
C25 C30 N2 C38 -1.2(3) . . . . ?
C29 C30 N2 C31 9.2(4) . . . . ?
C25 C30 N2 C31 -170.9(2) . . . . ?
C32 C31 N2 C38 112.0(3) . . . . ?
C32 C31 N2 C30 -79.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.040
