# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_shelxl
#TrackingRef 'CCDC.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H42 N2 O4'
_chemical_formula_weight         614.76

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           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.639(5)
_cell_length_b                   13.976(5)
_cell_length_c                   20.968(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 104.729(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3299(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7942
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      22.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_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  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31490
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5804
_reflns_number_gt                4214
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0694P)^2^+0.8060P] where P=(Fo^2^+2Fc^2^)/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       0.0045(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5804
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.62927(15) 0.25369(13) 0.23624(9) 0.0395(4) Uani 1 1 d . . .
C2 C 0.62293(15) 0.28108(13) 0.29707(9) 0.0378(4) Uani 1 1 d . . .
C3 C 0.67552(17) 0.22214(14) 0.35770(9) 0.0435(5) Uani 1 1 d . . .
H3 H 0.7154 0.2660 0.3929 0.052 Uiso 1 1 calc R . .
C4 C 0.76752(15) 0.15452(13) 0.34463(9) 0.0402(4) Uani 1 1 d . . .
C5 C 0.77251(15) 0.13012(13) 0.28293(9) 0.0410(4) Uani 1 1 d . . .
C6 C 0.8597(2) 0.05832(16) 0.27010(11) 0.0580(6) Uani 1 1 d . . .
H6A H 0.9278 0.0915 0.2620 0.070 Uiso 1 1 calc R . .
H6B H 0.8229 0.0217 0.2309 0.070 Uiso 1 1 calc R . .
C7 C 0.9008(2) -0.00906(19) 0.32796(12) 0.0738(7) Uani 1 1 d . . .
H7A H 0.8359 -0.0513 0.3304 0.089 Uiso 1 1 calc R . .
H7B H 0.9653 -0.0483 0.3210 0.089 Uiso 1 1 calc R . .
C8 C 0.9418(2) 0.04336(18) 0.39133(11) 0.0621(6) Uani 1 1 d . . .
H8A H 1.0165 0.0748 0.3923 0.075 Uiso 1 1 calc R . .
H8B H 0.9562 -0.0023 0.4273 0.075 Uiso 1 1 calc R . .
C9 C 0.85481(18) 0.11647(15) 0.40189(10) 0.0502(5) Uani 1 1 d . . .
C10 C 0.56951(16) 0.37277(14) 0.30664(9) 0.0423(5) Uani 1 1 d . . .
C11 C 0.5167(2) 0.43222(15) 0.24662(10) 0.0539(5) Uani 1 1 d . . .
H11A H 0.5767 0.4756 0.2387 0.065 Uiso 1 1 calc R . .
H11B H 0.4522 0.4704 0.2546 0.065 Uiso 1 1 calc R . .
C12 C 0.4705(2) 0.37137(16) 0.18638(10) 0.0581(6) Uani 1 1 d . . .
H12A H 0.4417 0.4121 0.1482 0.070 Uiso 1 1 calc R . .
H12B H 0.4046 0.3327 0.1921 0.070 Uiso 1 1 calc R . .
C13 C 0.56768(19) 0.30715(15) 0.17512(9) 0.0534(5) Uani 1 1 d . . .
H13A H 0.5338 0.2617 0.1405 0.064 Uiso 1 1 calc R . .
H13B H 0.6254 0.3455 0.1604 0.064 Uiso 1 1 calc R . .
C14 C 0.5793(2) 0.16914(19) 0.38121(13) 0.0762(8) Uani 1 1 d . . .
H14A H 0.5365 0.1277 0.3468 0.114 Uiso 1 1 calc R . .
H14B H 0.5255 0.2146 0.3922 0.114 Uiso 1 1 calc R . .
H14C H 0.6154 0.1317 0.4195 0.114 Uiso 1 1 calc R . .
C15 C 0.70499(16) 0.14946(14) 0.16188(9) 0.0439(5) Uani 1 1 d . . .
C16 C 0.63765(18) 0.07513(15) 0.12877(10) 0.0541(5) Uani 1 1 d . . .
H16 H 0.5903 0.0390 0.1493 0.065 Uiso 1 1 calc R . .
C17 C 0.6411(2) 0.05469(19) 0.06494(11) 0.0706(7) Uani 1 1 d . . .
H17 H 0.5968 0.0039 0.0427 0.085 Uiso 1 1 calc R . .
C18 C 0.7091(2) 0.1085(2) 0.03406(11) 0.0762(7) Uani 1 1 d . . .
H18 H 0.7097 0.0951 -0.0093 0.091 Uiso 1 1 calc R . .
C19 C 0.7765(2) 0.1822(2) 0.06720(12) 0.0738(7) Uani 1 1 d . . .
H19 H 0.8228 0.2187 0.0462 0.089 Uiso 1 1 calc R . .
C20 C 0.77589(19) 0.20260(17) 0.13147(10) 0.0581(6) Uani 1 1 d . . .
H20 H 0.8229 0.2518 0.1541 0.070 Uiso 1 1 calc R . .
C21 C 1.22439(15) 0.18799(13) 0.45481(8) 0.0379(4) Uani 1 1 d . . .
C22 C 1.22122(14) 0.16736(12) 0.39159(8) 0.0352(4) Uani 1 1 d . . .
C23 C 1.17324(14) 0.23830(12) 0.33739(8) 0.0355(4) Uani 1 1 d . . .
H23 H 1.1328 0.2028 0.2977 0.043 Uiso 1 1 calc R . .
C24 C 1.08357(14) 0.30194(12) 0.35698(8) 0.0356(4) Uani 1 1 d . . .
C25 C 1.09089(15) 0.32146(13) 0.42079(8) 0.0379(4) Uani 1 1 d . . .
C26 C 1.0144(2) 0.39485(16) 0.44222(10) 0.0574(6) Uani 1 1 d . . .
H26A H 1.0611 0.4289 0.4804 0.069 Uiso 1 1 calc R . .
H26B H 0.9495 0.3631 0.4549 0.069 Uiso 1 1 calc R . .
C27 C 0.9649(2) 0.46498(18) 0.38778(11) 0.0702(7) Uani 1 1 d . . .
H27A H 0.9064 0.5051 0.4004 0.084 Uiso 1 1 calc R . .
H27B H 1.0284 0.5059 0.3815 0.084 Uiso 1 1 calc R . .
C28 C 0.90834(18) 0.41554(16) 0.32422(10) 0.0552(6) Uani 1 1 d . . .
H28A H 0.8365 0.3837 0.3283 0.066 Uiso 1 1 calc R . .
H28B H 0.8859 0.4630 0.2895 0.066 Uiso 1 1 calc R . .
C29 C 0.98863(15) 0.34347(13) 0.30510(9) 0.0400(4) Uani 1 1 d . . .
C30 C 1.26237(17) 0.07487(14) 0.37447(9) 0.0441(5) Uani 1 1 d . . .
C31 C 1.3100(2) 0.00500(16) 0.42925(10) 0.0649(6) Uani 1 1 d . . .
H31A H 1.3685 -0.0359 0.4172 0.078 Uiso 1 1 calc R . .
H31B H 1.2457 -0.0353 0.4353 0.078 Uiso 1 1 calc R . .
C32 C 1.3664(2) 0.05514(17) 0.49299(10) 0.0643(7) Uani 1 1 d . . .
H32A H 1.4358 0.0902 0.4885 0.077 Uiso 1 1 calc R . .
H32B H 1.3920 0.0082 0.5278 0.077 Uiso 1 1 calc R . .
C33 C 1.2796(2) 0.12316(16) 0.51118(9) 0.0555(6) Uani 1 1 d . . .
H33A H 1.2178 0.0869 0.5238 0.067 Uiso 1 1 calc R . .
H33B H 1.3204 0.1613 0.5488 0.067 Uiso 1 1 calc R . .
C34 C 1.27222(17) 0.29787(15) 0.32112(10) 0.0516(5) Uani 1 1 d . . .
H34A H 1.3126 0.3335 0.3594 0.077 Uiso 1 1 calc R . .
H34B H 1.2386 0.3413 0.2858 0.077 Uiso 1 1 calc R . .
H34C H 1.3276 0.2562 0.3079 0.077 Uiso 1 1 calc R . .
C35 C 1.18691(15) 0.29633(13) 0.53885(8) 0.0373(4) Uani 1 1 d . . .
C36 C 1.28068(17) 0.35413(14) 0.56856(9) 0.0468(5) Uani 1 1 d . . .
H36 H 1.3310 0.3782 0.5443 0.056 Uiso 1 1 calc R . .
C37 C 1.2998(2) 0.37620(15) 0.63459(10) 0.0550(5) Uani 1 1 d . . .
H37 H 1.3632 0.4153 0.6549 0.066 Uiso 1 1 calc R . .
C38 C 1.2261(2) 0.34093(16) 0.67013(10) 0.0565(6) Uani 1 1 d . . .
H38 H 1.2393 0.3561 0.7146 0.068 Uiso 1 1 calc R . .
C39 C 1.1323(2) 0.28313(16) 0.64040(10) 0.0557(6) Uani 1 1 d . . .
H39 H 1.0824 0.2591 0.6649 0.067 Uiso 1 1 calc R . .
C40 C 1.11161(17) 0.26048(14) 0.57444(9) 0.0463(5) Uani 1 1 d . . .
H40 H 1.0479 0.2216 0.5542 0.056 Uiso 1 1 calc R . .
N1 N 0.69732(14) 0.17432(11) 0.22789(7) 0.0429(4) Uani 1 1 d . . .
N2 N 1.17027(13) 0.27058(11) 0.47039(7) 0.0415(4) Uani 1 1 d . . .
O1 O 0.85945(15) 0.14531(13) 0.45785(7) 0.0777(5) Uani 1 1 d . . .
O2 O 0.57143(13) 0.40245(10) 0.36177(7) 0.0579(4) Uani 1 1 d . . .
O3 O 0.97361(12) 0.31857(11) 0.24755(6) 0.0567(4) Uani 1 1 d . . .
O4 O 1.25639(15) 0.05310(11) 0.31721(7) 0.0639(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0478(9) 0.0363(10) 0.0343(10) 0.0005(8) 0.0100(8) -0.0072(8)
C2 0.0440(9) 0.0371(10) 0.0328(10) 0.0017(8) 0.0104(7) -0.0038(8)
C3 0.0560(11) 0.0441(11) 0.0318(10) 0.0027(8) 0.0137(8) 0.0042(9)
C4 0.0472(10) 0.0389(10) 0.0350(10) 0.0017(8) 0.0113(8) -0.0014(8)
C5 0.0467(10) 0.0394(11) 0.0376(11) -0.0016(8) 0.0120(8) -0.0046(8)
C6 0.0681(13) 0.0577(13) 0.0511(13) -0.0054(11) 0.0208(10) 0.0111(11)
C7 0.0850(16) 0.0673(16) 0.0673(16) -0.0012(13) 0.0161(13) 0.0267(13)
C8 0.0603(12) 0.0692(15) 0.0550(14) 0.0038(12) 0.0113(10) 0.0149(11)
C9 0.0549(11) 0.0544(13) 0.0406(12) 0.0022(10) 0.0110(9) 0.0049(9)
C10 0.0479(10) 0.0409(11) 0.0376(11) -0.0016(9) 0.0100(8) -0.0038(8)
C11 0.0725(13) 0.0428(12) 0.0436(12) 0.0030(10) 0.0097(10) 0.0088(10)
C12 0.0706(13) 0.0547(13) 0.0405(12) 0.0051(10) -0.0013(10) 0.0061(11)
C13 0.0745(13) 0.0508(12) 0.0321(11) 0.0033(9) 0.0081(9) 0.0027(10)
C14 0.0789(16) 0.0785(17) 0.0867(18) 0.0422(15) 0.0494(14) 0.0247(13)
C15 0.0509(10) 0.0505(12) 0.0316(10) -0.0050(9) 0.0129(8) -0.0043(9)
C16 0.0625(12) 0.0549(13) 0.0470(13) -0.0095(10) 0.0175(10) -0.0135(10)
C17 0.0809(16) 0.0776(17) 0.0495(14) -0.0248(13) 0.0095(12) -0.0130(13)
C18 0.0898(17) 0.105(2) 0.0363(13) -0.0138(14) 0.0209(12) -0.0022(16)
C19 0.0802(16) 0.100(2) 0.0502(14) -0.0008(14) 0.0333(12) -0.0168(15)
C20 0.0613(12) 0.0691(15) 0.0469(13) -0.0087(11) 0.0196(10) -0.0201(11)
C21 0.0439(9) 0.0398(10) 0.0298(10) 0.0010(8) 0.0092(7) 0.0102(8)
C22 0.0405(9) 0.0371(10) 0.0277(9) -0.0015(8) 0.0082(7) 0.0054(7)
C23 0.0436(9) 0.0384(10) 0.0234(9) -0.0019(8) 0.0067(7) 0.0031(8)
C24 0.0418(9) 0.0357(10) 0.0276(9) 0.0020(8) 0.0056(7) 0.0034(7)
C25 0.0440(9) 0.0393(10) 0.0288(10) 0.0020(8) 0.0064(7) 0.0090(8)
C26 0.0707(13) 0.0623(14) 0.0370(11) -0.0008(10) 0.0095(9) 0.0332(11)
C27 0.0874(16) 0.0635(15) 0.0534(14) 0.0006(12) 0.0064(12) 0.0378(13)
C28 0.0531(11) 0.0611(14) 0.0459(12) 0.0099(10) 0.0027(9) 0.0186(10)
C29 0.0431(9) 0.0434(11) 0.0311(10) 0.0047(8) 0.0051(7) -0.0027(8)
C30 0.0555(11) 0.0457(11) 0.0330(11) -0.0043(9) 0.0147(8) 0.0082(9)
C31 0.0966(17) 0.0473(13) 0.0509(14) 0.0023(11) 0.0192(12) 0.0305(12)
C32 0.0908(16) 0.0620(14) 0.0383(12) 0.0094(11) 0.0130(11) 0.0419(13)
C33 0.0773(14) 0.0563(13) 0.0322(11) 0.0070(10) 0.0126(10) 0.0294(11)
C34 0.0556(11) 0.0519(12) 0.0502(12) 0.0076(10) 0.0185(9) 0.0028(9)
C35 0.0482(10) 0.0383(10) 0.0244(9) 0.0005(8) 0.0075(7) 0.0114(8)
C36 0.0556(11) 0.0460(11) 0.0396(11) 0.0017(9) 0.0134(9) 0.0024(9)
C37 0.0691(13) 0.0483(12) 0.0396(12) -0.0082(10) -0.0008(10) 0.0027(10)
C38 0.0879(16) 0.0520(13) 0.0271(10) -0.0016(9) 0.0098(10) 0.0217(12)
C39 0.0764(14) 0.0591(14) 0.0392(12) 0.0076(11) 0.0285(10) 0.0148(11)
C40 0.0516(10) 0.0488(12) 0.0397(11) -0.0019(9) 0.0137(9) 0.0048(9)
N1 0.0568(9) 0.0432(9) 0.0300(8) -0.0021(7) 0.0138(7) -0.0006(7)
N2 0.0546(9) 0.0456(9) 0.0226(8) -0.0013(7) 0.0067(6) 0.0196(7)
O1 0.0950(12) 0.0944(13) 0.0367(9) -0.0017(9) 0.0037(8) 0.0333(10)
O2 0.0810(10) 0.0530(9) 0.0398(8) -0.0039(7) 0.0153(7) 0.0143(7)
O3 0.0641(9) 0.0678(10) 0.0306(8) -0.0003(7) -0.0018(6) 0.0081(7)
O4 0.0982(11) 0.0551(9) 0.0400(9) -0.0084(7) 0.0205(8) 0.0190(8)

_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 1.351(2) . ?
C1 N1 1.400(2) . ?
C1 C13 1.499(3) . ?
C2 C10 1.460(3) . ?
C2 C3 1.508(2) . ?
C3 C4 1.505(3) . ?
C3 C14 1.525(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.353(3) . ?
C4 C9 1.461(3) . ?
C5 N1 1.402(2) . ?
C5 C6 1.500(3) . ?
C6 C7 1.514(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.486(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.494(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O1 1.229(2) . ?
C10 O2 1.223(2) . ?
C10 C11 1.503(3) . ?
C11 C12 1.504(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.509(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.378(3) . ?
C15 C20 1.381(3) . ?
C15 N1 1.452(2) . ?
C16 C17 1.379(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.348(2) . ?
C21 N2 1.393(2) . ?
C21 C33 1.498(3) . ?
C22 C30 1.455(3) . ?
C22 C23 1.505(2) . ?
C23 C24 1.506(2) . ?
C23 C34 1.529(3) . ?
C23 H23 0.9800 . ?
C24 C25 1.347(2) . ?
C24 C29 1.459(2) . ?
C25 N2 1.397(2) . ?
C25 C26 1.500(3) . ?
C26 C27 1.504(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.497(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.496(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 O3 1.225(2) . ?
C30 O4 1.223(2) . ?
C30 C31 1.502(3) . ?
C31 C32 1.504(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.505(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.373(3) . ?
C35 C40 1.382(3) . ?
C35 N2 1.444(2) . ?
C36 C37 1.380(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.364(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.374(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.379(3) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?

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 N1 120.73(16) . . ?
C2 C1 C13 122.46(17) . . ?
N1 C1 C13 116.79(16) . . ?
C1 C2 C10 120.37(16) . . ?
C1 C2 C3 122.22(17) . . ?
C10 C2 C3 117.34(16) . . ?
C4 C3 C2 110.16(15) . . ?
C4 C3 C14 111.63(17) . . ?
C2 C3 C14 111.34(16) . . ?
C4 C3 H3 107.8 . . ?
C2 C3 H3 107.8 . . ?
C14 C3 H3 107.8 . . ?
C5 C4 C9 120.25(17) . . ?
C5 C4 C3 122.53(16) . . ?
C9 C4 C3 117.21(16) . . ?
C4 C5 N1 120.43(17) . . ?
C4 C5 C6 122.39(17) . . ?
N1 C5 C6 117.15(16) . . ?
C5 C6 C7 111.27(17) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 112.0(2) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C9 113.24(18) . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O1 C9 C4 121.18(18) . . ?
O1 C9 C8 119.93(18) . . ?
C4 C9 C8 118.87(18) . . ?
O2 C10 C2 121.42(17) . . ?
O2 C10 C11 120.62(18) . . ?
C2 C10 C11 117.90(16) . . ?
C10 C11 C12 111.92(17) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 110.22(17) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C1 C13 C12 112.16(17) . . ?
C1 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C1 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C3 C14 H14A 109.5 . . ?
C3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 120.19(18) . . ?
C16 C15 N1 119.73(17) . . ?
C20 C15 N1 120.03(17) . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.5(2) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
C22 C21 N2 120.46(15) . . ?
C22 C21 C33 123.06(16) . . ?
N2 C21 C33 116.41(15) . . ?
C21 C22 C30 120.29(16) . . ?
C21 C22 C23 120.93(15) . . ?
C30 C22 C23 118.78(15) . . ?
C22 C23 C24 109.46(13) . . ?
C22 C23 C34 111.80(14) . . ?
C24 C23 C34 110.68(15) . . ?
C22 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
C34 C23 H23 108.3 . . ?
C25 C24 C29 120.30(16) . . ?
C25 C24 C23 121.16(14) . . ?
C29 C24 C23 118.53(15) . . ?
C24 C25 N2 119.95(15) . . ?
C24 C25 C26 122.93(15) . . ?
N2 C25 C26 117.10(15) . . ?
C25 C26 C27 111.12(17) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 111.8(2) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 112.69(16) . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
O3 C29 C24 120.84(17) . . ?
O3 C29 C28 120.84(16) . . ?
C24 C29 C28 118.31(16) . . ?
O4 C30 C22 121.53(17) . . ?
O4 C30 C31 120.44(17) . . ?
C22 C30 C31 118.01(16) . . ?
C30 C31 C32 111.68(18) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 110.51(18) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C21 C33 C32 111.27(16) . . ?
C21 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C21 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C23 C34 H34A 109.5 . . ?
C23 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C23 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 120.56(17) . . ?
C36 C35 N2 119.19(17) . . ?
C40 C35 N2 120.22(17) . . ?
C35 C36 C37 119.56(19) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.16(19) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 120.4(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 119.06(19) . . ?
C39 C40 H40 120.5 . . ?
C35 C40 H40 120.5 . . ?
C1 N1 C5 120.05(15) . . ?
C1 N1 C15 118.88(15) . . ?
C5 N1 C15 120.17(15) . . ?
C21 N2 C25 120.00(14) . . ?
C21 N2 C35 119.03(14) . . ?
C25 N2 C35 120.61(14) . . ?

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
N1 C1 C2 C10 169.24(15) . . . . ?
C13 C1 C2 C10 -9.1(3) . . . . ?
N1 C1 C2 C3 -7.4(3) . . . . ?
C13 C1 C2 C3 174.24(17) . . . . ?
C1 C2 C3 C4 20.1(2) . . . . ?
C10 C2 C3 C4 -156.63(16) . . . . ?
C1 C2 C3 C14 -104.3(2) . . . . ?
C10 C2 C3 C14 79.0(2) . . . . ?
C2 C3 C4 C5 -19.3(2) . . . . ?
C14 C3 C4 C5 104.9(2) . . . . ?
C2 C3 C4 C9 159.53(17) . . . . ?
C14 C3 C4 C9 -76.2(2) . . . . ?
C9 C4 C5 N1 -173.04(17) . . . . ?
C3 C4 C5 N1 5.8(3) . . . . ?
C9 C4 C5 C6 4.9(3) . . . . ?
C3 C4 C5 C6 -176.32(18) . . . . ?
C4 C5 C6 C7 23.4(3) . . . . ?
N1 C5 C6 C7 -158.60(19) . . . . ?
C5 C6 C7 C8 -50.6(3) . . . . ?
C6 C7 C8 C9 50.5(3) . . . . ?
C5 C4 C9 O1 172.4(2) . . . . ?
C3 C4 C9 O1 -6.5(3) . . . . ?
C5 C4 C9 C8 -5.8(3) . . . . ?
C3 C4 C9 C8 175.32(18) . . . . ?
C7 C8 C9 O1 159.3(2) . . . . ?
C7 C8 C9 C4 -22.5(3) . . . . ?
C1 C2 C10 O2 -174.01(17) . . . . ?
C3 C2 C10 O2 2.8(3) . . . . ?
C1 C2 C10 C11 3.2(3) . . . . ?
C3 C2 C10 C11 -179.97(16) . . . . ?
O2 C10 C11 C12 -153.11(19) . . . . ?
C2 C10 C11 C12 29.7(3) . . . . ?
C10 C11 C12 C13 -55.7(2) . . . . ?
C2 C1 C13 C12 -18.4(3) . . . . ?
N1 C1 C13 C12 163.24(17) . . . . ?
C11 C12 C13 C1 50.1(2) . . . . ?
C20 C15 C16 C17 -0.4(3) . . . . ?
N1 C15 C16 C17 177.0(2) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
C16 C17 C18 C19 1.3(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C15 -1.3(4) . . . . ?
C16 C15 C20 C19 1.6(3) . . . . ?
N1 C15 C20 C19 -175.8(2) . . . . ?
N2 C21 C22 C30 -171.06(16) . . . . ?
C33 C21 C22 C30 5.9(3) . . . . ?
N2 C21 C22 C23 7.8(3) . . . . ?
C33 C21 C22 C23 -175.21(18) . . . . ?
C21 C22 C23 C24 -27.4(2) . . . . ?
C30 C22 C23 C24 151.50(16) . . . . ?
C21 C22 C23 C34 95.7(2) . . . . ?
C30 C22 C23 C34 -85.5(2) . . . . ?
C22 C23 C24 C25 28.8(2) . . . . ?
C34 C23 C24 C25 -94.9(2) . . . . ?
C22 C23 C24 C29 -151.98(15) . . . . ?
C34 C23 C24 C29 84.35(19) . . . . ?
C29 C24 C25 N2 170.28(16) . . . . ?
C23 C24 C25 N2 -10.5(3) . . . . ?
C29 C24 C25 C26 -8.0(3) . . . . ?
C23 C24 C25 C26 171.17(18) . . . . ?
C24 C25 C26 C27 -20.5(3) . . . . ?
N2 C25 C26 C27 161.13(19) . . . . ?
C25 C26 C27 C28 50.0(3) . . . . ?
C26 C27 C28 C29 -52.3(3) . . . . ?
C25 C24 C29 O3 -172.33(18) . . . . ?
C23 C24 C29 O3 8.5(3) . . . . ?
C25 C24 C29 C28 6.3(3) . . . . ?
C23 C24 C29 C28 -172.95(16) . . . . ?
C27 C28 C29 O3 -157.3(2) . . . . ?
C27 C28 C29 C24 24.1(3) . . . . ?
C21 C22 C30 O4 177.29(18) . . . . ?
C23 C22 C30 O4 -1.6(3) . . . . ?
C21 C22 C30 C31 -1.2(3) . . . . ?
C23 C22 C30 C31 179.98(18) . . . . ?
O4 C30 C31 C32 151.5(2) . . . . ?
C22 C30 C31 C32 -30.0(3) . . . . ?
C30 C31 C32 C33 55.9(3) . . . . ?
C22 C21 C33 C32 20.8(3) . . . . ?
N2 C21 C33 C32 -162.06(19) . . . . ?
C31 C32 C33 C21 -51.0(3) . . . . ?
C40 C35 C36 C37 0.2(3) . . . . ?
N2 C35 C36 C37 -177.62(16) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C36 C37 C38 C39 0.0(3) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 C35 0.3(3) . . . . ?
C36 C35 C40 C39 -0.3(3) . . . . ?
N2 C35 C40 C39 177.45(16) . . . . ?
C2 C1 N1 C5 -8.7(2) . . . . ?
C13 C1 N1 C5 169.73(17) . . . . ?
C2 C1 N1 C15 -177.85(16) . . . . ?
C13 C1 N1 C15 0.6(2) . . . . ?
C4 C5 N1 C1 9.5(3) . . . . ?
C6 C5 N1 C1 -168.49(17) . . . . ?
C4 C5 N1 C15 178.56(16) . . . . ?
C6 C5 N1 C15 0.5(2) . . . . ?
C16 C15 N1 C1 -101.7(2) . . . . ?
C20 C15 N1 C1 75.8(2) . . . . ?
C16 C15 N1 C5 89.2(2) . . . . ?
C20 C15 N1 C5 -93.4(2) . . . . ?
C22 C21 N2 C25 14.0(3) . . . . ?
C33 C21 N2 C25 -163.15(18) . . . . ?
C22 C21 N2 C35 -172.90(16) . . . . ?
C33 C21 N2 C35 9.9(3) . . . . ?
C24 C25 N2 C21 -12.6(3) . . . . ?
C26 C25 N2 C21 165.78(18) . . . . ?
C24 C25 N2 C35 174.43(17) . . . . ?
C26 C25 N2 C35 -7.2(3) . . . . ?
C36 C35 N2 C21 90.2(2) . . . . ?
C40 C35 N2 C21 -87.6(2) . . . . ?
C36 C35 N2 C25 -96.8(2) . . . . ?
C40 C35 N2 C25 85.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.077



_database_code_depnum_ccdc_archive 'CCDC 928252'