# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 998488'
_audit_update_record             
;
2014-04-20 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H39 N O2'
_chemical_formula_sum            'C39 H39 N O2'
_chemical_formula_weight         553.71

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'
_symmetry_space_group_name_HALL  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6305(6)
_cell_length_b                   11.4052(7)
_cell_length_c                   14.0678(9)
_cell_angle_alpha                97.221(4)
_cell_angle_beta                 111.326(4)
_cell_angle_gamma                102.377(4)
_cell_volume                     1512.53(16)
_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          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9782
_exptl_absorpt_correction_T_max  0.9854
_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            21810
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         26.82
_reflns_number_total             6299
_reflns_number_gt                3247
_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)+(0.0949P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6299
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1787
_refine_ls_wR_factor_gt          0.1380
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.009
_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 0.5631(2) 0.49763(17) 0.24680(17) 0.0542(5) Uani 1 1 d . . .
H1 H 0.6492 0.5383 0.3096 0.065 Uiso 1 1 calc R . .
C2 C 0.6011(2) 0.44197(19) 0.15778(18) 0.0624(6) Uani 1 1 d . . .
H2 H 0.6151 0.4972 0.1123 0.075 Uiso 1 1 calc R . .
C3 C 0.7254(2) 0.3914(2) 0.2095(2) 0.0841(8) Uani 1 1 d . . .
H3A H 0.7999 0.4527 0.2684 0.101 Uiso 1 1 calc R . .
H3B H 0.7631 0.3651 0.1598 0.101 Uiso 1 1 calc R . .
C4 C 0.6600(3) 0.2809(2) 0.2462(2) 0.0888(8) Uani 1 1 d . . .
H4A H 0.6764 0.2059 0.2188 0.107 Uiso 1 1 calc R . .
H4B H 0.6978 0.2958 0.3220 0.107 Uiso 1 1 calc R . .
C5 C 0.5026(3) 0.27317(19) 0.2003(2) 0.0706(7) Uani 1 1 d . . .
H5 H 0.4395 0.1915 0.1890 0.085 Uiso 1 1 calc R . .
C6 C 0.4793(2) 0.37799(18) 0.26565(18) 0.0625(6) Uani 1 1 d . . .
H6 H 0.5128 0.3755 0.3399 0.075 Uiso 1 1 calc R . .
C7 C 0.4839(2) 0.32157(19) 0.10160(19) 0.0694(7) Uani 1 1 d . . .
H7A H 0.3920 0.3346 0.0688 0.083 Uiso 1 1 calc R . .
H7B H 0.5029 0.2701 0.0511 0.083 Uiso 1 1 calc R . .
C8 C 0.3305(2) 0.38521(19) 0.22205(17) 0.0590(6) Uani 1 1 d . . .
C9 C 0.2085(3) 0.2934(2) 0.2027(2) 0.0797(8) Uani 1 1 d . . .
H9 H 0.2143 0.2199 0.2235 0.096 Uiso 1 1 calc R . .
C10 C 0.0796(3) 0.3127(3) 0.1523(2) 0.0907(9) Uani 1 1 d . . .
H10 H -0.0022 0.2524 0.1404 0.109 Uiso 1 1 calc R . .
C11 C 0.0709(3) 0.4204(2) 0.1196(2) 0.0813(8) Uani 1 1 d . . .
H11 H -0.0171 0.4310 0.0838 0.098 Uiso 1 1 calc R . .
C12 C 0.1903(2) 0.5129(2) 0.13878(18) 0.0642(6) Uani 1 1 d . . .
H12 H 0.1832 0.5849 0.1155 0.077 Uiso 1 1 calc R . .
C13 C 0.3218(2) 0.49696(18) 0.19361(16) 0.0517(5) Uani 1 1 d . . .
C14 C 0.4657(2) 0.57978(17) 0.22668(15) 0.0478(5) Uani 1 1 d . . .
C15 C 0.50294(19) 0.70428(17) 0.25297(15) 0.0470(5) Uani 1 1 d . . .
C16 C 0.6469(2) 0.78668(17) 0.28611(16) 0.0498(5) Uani 1 1 d . . .
C17 C 0.7460(2) 0.75355(18) 0.25145(17) 0.0550(5) Uani 1 1 d . . .
H17 H 0.7230 0.6748 0.2112 0.066 Uiso 1 1 calc R . .
C18 C 0.8750(2) 0.83341(19) 0.27504(17) 0.0557(6) Uani 1 1 d . . .
C19 C 0.9119(2) 0.95227(19) 0.33606(17) 0.0570(6) Uani 1 1 d . . .
C20 C 0.8168(2) 0.98626(18) 0.37026(17) 0.0590(6) Uani 1 1 d . . .
H20 H 0.8411 1.0649 0.4112 0.071 Uiso 1 1 calc R . .
C21 C 0.6841(2) 0.90565(17) 0.34520(17) 0.0540(5) Uani 1 1 d . . .
C22 C 0.9335(3) 0.6965(2) 0.1671(2) 0.0835(8) Uani 1 1 d . . .
H22A H 0.9196 0.6289 0.2001 0.125 Uiso 1 1 calc R . .
H22B H 1.0066 0.6942 0.1427 0.125 Uiso 1 1 calc R . .
H22C H 0.8477 0.6902 0.1089 0.125 Uiso 1 1 calc R . .
C23 C 1.0769(3) 1.1507(2) 0.4051(2) 0.0868(8) Uani 1 1 d . . .
H23A H 1.0082 1.1874 0.3646 0.130 Uiso 1 1 calc R . .
H23B H 1.1682 1.1933 0.4102 0.130 Uiso 1 1 calc R . .
H23C H 1.0776 1.1565 0.4740 0.130 Uiso 1 1 calc R . .
C24 C 0.5812(2) 0.95334(18) 0.37888(18) 0.0622(6) Uani 1 1 d . . .
H24A H 0.6291 0.9951 0.4522 0.075 Uiso 1 1 calc R . .
H24B H 0.5528 1.0138 0.3393 0.075 Uiso 1 1 calc R . .
C25 C 0.4823(2) 0.7945(2) 0.45093(17) 0.0624(6) Uani 1 1 d . . .
H25A H 0.5199 0.8544 0.5168 0.075 Uiso 1 1 calc R . .
H25B H 0.5530 0.7528 0.4514 0.075 Uiso 1 1 calc R . .
C26 C 0.3525(2) 0.70164(19) 0.44258(16) 0.0553(5) Uani 1 1 d . . .
C27 C 0.2306(2) 0.7331(2) 0.43178(17) 0.0638(6) Uani 1 1 d . . .
H27 H 0.2272 0.8134 0.4286 0.077 Uiso 1 1 calc R . .
C28 C 0.1137(3) 0.6463(3) 0.4256(2) 0.0812(8) Uani 1 1 d . . .
H28 H 0.0317 0.6681 0.4181 0.097 Uiso 1 1 calc R . .
C29 C 0.1185(3) 0.5270(3) 0.4306(2) 0.0924(9) Uani 1 1 d . . .
H29 H 0.0403 0.4685 0.4273 0.111 Uiso 1 1 calc R . .
C30 C 0.2383(4) 0.4955(3) 0.4404(2) 0.0927(9) Uani 1 1 d . . .
H30 H 0.2419 0.4153 0.4435 0.111 Uiso 1 1 calc R . .
C31 C 0.3541(3) 0.5822(2) 0.44576(18) 0.0729(7) Uani 1 1 d . . .
H31 H 0.4351 0.5594 0.4516 0.087 Uiso 1 1 calc R . .
C32 C 0.3983(2) 0.77305(17) 0.26167(16) 0.0496(5) Uani 1 1 d . . .
H32 H 0.3152 0.7114 0.2572 0.060 Uiso 1 1 calc R . .
C33 C 0.3478(2) 0.84176(17) 0.17651(16) 0.0512(5) Uani 1 1 d . . .
C34 C 0.2498(2) 0.90512(18) 0.17552(18) 0.0611(6) Uani 1 1 d . . .
H34 H 0.2176 0.9071 0.2287 0.073 Uiso 1 1 calc R . .
C35 C 0.1996(2) 0.9652(2) 0.0967(2) 0.0699(7) Uani 1 1 d . . .
H35 H 0.1328 1.0059 0.0975 0.084 Uiso 1 1 calc R . .
C36 C 0.2453(2) 0.96692(19) 0.01685(19) 0.0660(6) Uani 1 1 d . . .
C37 C 0.3417(3) 0.9038(2) 0.0186(2) 0.0799(7) Uani 1 1 d . . .
H37 H 0.3748 0.9028 -0.0342 0.096 Uiso 1 1 calc R . .
C38 C 0.3912(3) 0.8420(2) 0.09572(19) 0.0720(7) Uani 1 1 d . . .
H38 H 0.4557 0.7992 0.0931 0.086 Uiso 1 1 calc R . .
C39 C 0.1924(3) 1.0338(2) -0.0684(2) 0.0982(9) Uani 1 1 d . . .
H39A H 0.2666 1.0665 -0.0895 0.147 Uiso 1 1 calc R . .
H39B H 0.1622 1.0999 -0.0428 0.147 Uiso 1 1 calc R . .
H39C H 0.1146 0.9776 -0.1273 0.147 Uiso 1 1 calc R . .
N1 N 0.45535(16) 0.85900(14) 0.36501(13) 0.0533(4) Uani 1 1 d . . .
O1 O 1.04254(15) 1.02528(14) 0.35562(14) 0.0764(5) Uani 1 1 d . . .
O2 O 0.97276(15) 0.80846(14) 0.24001(13) 0.0707(5) 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 C14 1.516(3) . ?
C1 C2 1.553(3) . ?
C1 C6 1.571(3) . ?
C1 H1 0.9800 . ?
C2 C7 1.530(3) . ?
C2 C3 1.530(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.545(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.536(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C7 1.520(3) . ?
C5 C6 1.534(3) . ?
C5 H5 0.9800 . ?
C6 C8 1.500(3) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.393(3) . ?
C8 C13 1.395(3) . ?
C9 C10 1.374(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.484(3) . ?
C14 C15 1.353(2) . ?
C15 C16 1.482(3) . ?
C15 C32 1.522(3) . ?
C16 C21 1.391(3) . ?
C16 C17 1.410(3) . ?
C17 C18 1.370(3) . ?
C17 H17 0.9300 . ?
C18 O2 1.367(2) . ?
C18 C19 1.401(3) . ?
C19 O1 1.367(2) . ?
C19 C20 1.370(3) . ?
C20 C21 1.400(3) . ?
C20 H20 0.9300 . ?
C21 C24 1.511(3) . ?
C22 O2 1.410(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O1 1.416(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N1 1.458(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N1 1.465(3) . ?
C25 C26 1.505(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C31 1.372(3) . ?
C26 C27 1.378(3) . ?
C27 C28 1.380(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.360(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.375(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 N1 1.479(2) . ?
C32 C33 1.512(3) . ?
C32 H32 0.9800 . ?
C33 C38 1.374(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.379(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.378(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(3) . ?
C36 C39 1.503(3) . ?
C37 C38 1.374(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
C14 C1 C2 120.22(18) . . ?
C14 C1 C6 105.28(16) . . ?
C2 C1 C6 101.03(15) . . ?
C14 C1 H1 109.9 . . ?
C2 C1 H1 109.9 . . ?
C6 C1 H1 109.9 . . ?
C7 C2 C3 100.27(17) . . ?
C7 C2 C1 104.05(17) . . ?
C3 C2 C1 106.6(2) . . ?
C7 C2 H2 114.8 . . ?
C3 C2 H2 114.8 . . ?
C1 C2 H2 114.8 . . ?
C2 C3 C4 103.26(19) . . ?
C2 C3 H3A 111.1 . . ?
C4 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C4 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 C3 102.9(2) . . ?
C5 C4 H4A 111.2 . . ?
C3 C4 H4A 111.2 . . ?
C5 C4 H4B 111.2 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
C7 C5 C4 102.7(2) . . ?
C7 C5 C6 99.89(17) . . ?
C4 C5 C6 108.51(19) . . ?
C7 C5 H5 114.7 . . ?
C4 C5 H5 114.7 . . ?
C6 C5 H5 114.7 . . ?
C8 C6 C5 112.85(18) . . ?
C8 C6 C1 103.08(16) . . ?
C5 C6 C1 103.73(17) . . ?
C8 C6 H6 112.2 . . ?
C5 C6 H6 112.2 . . ?
C1 C6 H6 112.2 . . ?
C5 C7 C2 94.81(18) . . ?
C5 C7 H7A 112.8 . . ?
C2 C7 H7A 112.8 . . ?
C5 C7 H7B 112.8 . . ?
C2 C7 H7B 112.8 . . ?
H7A C7 H7B 110.2 . . ?
C9 C8 C13 120.3(2) . . ?
C9 C8 C6 127.7(2) . . ?
C13 C8 C6 111.93(17) . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 119.1(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C8 119.51(19) . . ?
C12 C13 C14 130.98(19) . . ?
C8 C13 C14 109.46(18) . . ?
C15 C14 C13 125.76(18) . . ?
C15 C14 C1 127.15(17) . . ?
C13 C14 C1 105.90(16) . . ?
C14 C15 C16 125.60(18) . . ?
C14 C15 C32 121.13(17) . . ?
C16 C15 C32 112.99(16) . . ?
C21 C16 C17 117.32(18) . . ?
C21 C16 C15 120.19(18) . . ?
C17 C16 C15 122.21(18) . . ?
C18 C17 C16 122.3(2) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
O2 C18 C17 124.9(2) . . ?
O2 C18 C19 115.32(18) . . ?
C17 C18 C19 119.72(19) . . ?
O1 C19 C20 125.6(2) . . ?
O1 C19 C18 115.57(19) . . ?
C20 C19 C18 118.86(18) . . ?
C19 C20 C21 121.68(19) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C20 120.13(19) . . ?
C16 C21 C24 121.39(17) . . ?
C20 C21 C24 118.40(17) . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C21 114.68(16) . . ?
N1 C24 H24A 108.6 . . ?
C21 C24 H24A 108.6 . . ?
N1 C24 H24B 108.6 . . ?
C21 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N1 C25 C26 112.89(17) . . ?
N1 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N1 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C31 C26 C27 118.5(2) . . ?
C31 C26 C25 119.7(2) . . ?
C27 C26 C25 121.8(2) . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.7(2) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 121.3(3) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
N1 C32 C33 109.21(15) . . ?
N1 C32 C15 110.99(16) . . ?
C33 C32 C15 115.40(16) . . ?
N1 C32 H32 106.9 . . ?
C33 C32 H32 106.9 . . ?
C15 C32 H32 106.9 . . ?
C38 C33 C34 116.8(2) . . ?
C38 C33 C32 122.97(19) . . ?
C34 C33 C32 120.17(19) . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C34 122.0(2) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C37 C36 C35 116.5(2) . . ?
C37 C36 C39 121.3(3) . . ?
C35 C36 C39 122.2(2) . . ?
C36 C37 C38 122.2(2) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C33 121.5(2) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C24 N1 C25 111.45(16) . . ?
C24 N1 C32 110.57(15) . . ?
C25 N1 C32 112.02(15) . . ?
C19 O1 C23 117.34(18) . . ?
C18 O2 C22 117.55(17) . . ?

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
C14 C1 C2 C7 -87.8(2) . . . . ?
C6 C1 C2 C7 27.3(2) . . . . ?
C14 C1 C2 C3 166.72(18) . . . . ?
C6 C1 C2 C3 -78.18(19) . . . . ?
C7 C2 C3 C4 -39.6(2) . . . . ?
C1 C2 C3 C4 68.5(2) . . . . ?
C2 C3 C4 C5 5.9(3) . . . . ?
C3 C4 C5 C7 30.2(2) . . . . ?
C3 C4 C5 C6 -74.9(2) . . . . ?
C7 C5 C6 C8 68.2(2) . . . . ?
C4 C5 C6 C8 175.3(2) . . . . ?
C7 C5 C6 C1 -42.6(2) . . . . ?
C4 C5 C6 C1 64.4(2) . . . . ?
C14 C1 C6 C8 17.2(2) . . . . ?
C2 C1 C6 C8 -108.63(18) . . . . ?
C14 C1 C6 C5 135.00(18) . . . . ?
C2 C1 C6 C5 9.2(2) . . . . ?
C4 C5 C7 C2 -53.80(19) . . . . ?
C6 C5 C7 C2 57.89(19) . . . . ?
C3 C2 C7 C5 57.1(2) . . . . ?
C1 C2 C7 C5 -53.1(2) . . . . ?
C5 C6 C8 C9 57.4(3) . . . . ?
C1 C6 C8 C9 168.6(2) . . . . ?
C5 C6 C8 C13 -118.3(2) . . . . ?
C1 C6 C8 C13 -7.1(2) . . . . ?
C13 C8 C9 C10 2.0(4) . . . . ?
C6 C8 C9 C10 -173.4(2) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C9 C10 C11 C12 -1.9(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C11 C12 C13 C8 4.1(3) . . . . ?
C11 C12 C13 C14 -178.9(2) . . . . ?
C9 C8 C13 C12 -4.7(3) . . . . ?
C6 C8 C13 C12 171.37(18) . . . . ?
C9 C8 C13 C14 177.69(19) . . . . ?
C6 C8 C13 C14 -6.3(2) . . . . ?
C12 C13 C14 C15 31.9(3) . . . . ?
C8 C13 C14 C15 -150.8(2) . . . . ?
C12 C13 C14 C1 -159.8(2) . . . . ?
C8 C13 C14 C1 17.5(2) . . . . ?
C2 C1 C14 C15 -100.2(2) . . . . ?
C6 C1 C14 C15 146.9(2) . . . . ?
C2 C1 C14 C13 91.8(2) . . . . ?
C6 C1 C14 C13 -21.1(2) . . . . ?
C13 C14 C15 C16 179.91(19) . . . . ?
C1 C14 C15 C16 14.1(3) . . . . ?
C13 C14 C15 C32 6.4(3) . . . . ?
C1 C14 C15 C32 -159.39(19) . . . . ?
C14 C15 C16 C21 -157.3(2) . . . . ?
C32 C15 C16 C21 16.7(3) . . . . ?
C14 C15 C16 C17 29.0(3) . . . . ?
C32 C15 C16 C17 -156.99(18) . . . . ?
C21 C16 C17 C18 0.7(3) . . . . ?
C15 C16 C17 C18 174.54(19) . . . . ?
C16 C17 C18 O2 -177.02(19) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
O2 C18 C19 O1 -2.5(3) . . . . ?
C17 C18 C19 O1 179.93(19) . . . . ?
O2 C18 C19 C20 177.13(19) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
O1 C19 C20 C21 179.13(19) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C17 C16 C21 C20 -1.5(3) . . . . ?
C15 C16 C21 C20 -175.54(19) . . . . ?
C17 C16 C21 C24 175.18(19) . . . . ?
C15 C16 C21 C24 1.2(3) . . . . ?
C19 C20 C21 C16 1.5(3) . . . . ?
C19 C20 C21 C24 -175.4(2) . . . . ?
C16 C21 C24 N1 12.8(3) . . . . ?
C20 C21 C24 N1 -170.44(18) . . . . ?
N1 C25 C26 C31 126.6(2) . . . . ?
N1 C25 C26 C27 -53.4(3) . . . . ?
C31 C26 C27 C28 0.8(3) . . . . ?
C25 C26 C27 C28 -179.2(2) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C28 C29 C30 C31 0.3(4) . . . . ?
C27 C26 C31 C30 -1.2(3) . . . . ?
C25 C26 C31 C30 178.7(2) . . . . ?
C29 C30 C31 C26 0.7(4) . . . . ?
C14 C15 C32 N1 125.80(19) . . . . ?
C16 C15 C32 N1 -48.5(2) . . . . ?
C14 C15 C32 C33 -109.3(2) . . . . ?
C16 C15 C32 C33 76.4(2) . . . . ?
N1 C32 C33 C38 126.5(2) . . . . ?
C15 C32 C33 C38 0.7(3) . . . . ?
N1 C32 C33 C34 -55.7(2) . . . . ?
C15 C32 C33 C34 178.49(17) . . . . ?
C38 C33 C34 C35 -0.1(3) . . . . ?
C32 C33 C34 C35 -178.08(18) . . . . ?
C33 C34 C35 C36 -1.0(3) . . . . ?
C34 C35 C36 C37 1.1(3) . . . . ?
C34 C35 C36 C39 -179.1(2) . . . . ?
C35 C36 C37 C38 -0.1(4) . . . . ?
C39 C36 C37 C38 -179.9(2) . . . . ?
C36 C37 C38 C33 -1.0(4) . . . . ?
C34 C33 C38 C37 1.1(3) . . . . ?
C32 C33 C38 C37 179.0(2) . . . . ?
C21 C24 N1 C25 81.0(2) . . . . ?
C21 C24 N1 C32 -44.3(2) . . . . ?
C26 C25 N1 C24 176.54(16) . . . . ?
C26 C25 N1 C32 -59.0(2) . . . . ?
C33 C32 N1 C24 -65.5(2) . . . . ?
C15 C32 N1 C24 62.9(2) . . . . ?
C33 C32 N1 C25 169.57(15) . . . . ?
C15 C32 N1 C25 -62.1(2) . . . . ?
C20 C19 O1 C23 -7.6(3) . . . . ?
C18 C19 O1 C23 171.95(19) . . . . ?
C17 C18 O2 C22 5.7(3) . . . . ?
C19 C18 O2 C22 -171.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        26.82
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.048
