# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2012


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  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 
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data_cpr019
_database_code_depnum_ccdc_archive 'CCDC 862498'
#TrackingRef 'cpr019.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H42 N2 O12'
_chemical_formula_sum            'C39 H42 N2 O12'
_chemical_formula_weight         730.75
_chemical_absolute_configuration syn

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           orthorhombic
_symmetry_space_group_name_H-M   P22(1)2(1)

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                   5.2025(3)
_cell_length_b                   17.5718(14)
_cell_length_c                   20.0241(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1830.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9569
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(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_reflns_number            11166
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3158
_reflns_number_gt                2341
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep32
_computing_publication_material  Shelx97

_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^)+(0.0461P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   3.5(14)
_refine_ls_number_reflns         3158
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_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
O1 O 0.0133(3) 1.01505(10) 0.86008(8) 0.0263(4) Uani 1 1 d . . .
O2 O -0.4996(3) 0.96106(11) 0.75747(9) 0.0340(5) Uani 1 1 d . . .
O3 O -0.1483(5) 0.85945(13) 0.58558(10) 0.0594(7) Uani 1 1 d . . .
O4 O -0.0162(5) 0.97615(16) 0.61536(11) 0.0615(7) Uani 1 1 d . . .
O5 O 0.5130(4) 0.72514(12) 0.76083(9) 0.0375(5) Uani 1 1 d . . .
O6 O 0.2501(4) 0.67436(12) 0.83664(10) 0.0470(6) Uani 1 1 d . . .
N1 N -0.0717(4) 0.93907(15) 0.74966(11) 0.0321(6) Uani 1 1 d . . .
C1 C 0.0318(7) 1.0000 1.0000 0.0235(9) Uani 1 2 d S . .
H1A H -0.0793 0.9751 0.9678 0.028 Uiso 0.50 1 calc PR . .
H1B H -0.0793 1.0249 1.0322 0.028 Uiso 0.50 1 calc PR . .
C2 C 0.1770(4) 1.06232(16) 0.96285(12) 0.0222(6) Uani 1 1 d . . .
C3 C 0.3460(5) 1.11432(15) 0.99638(12) 0.0229(6) Uani 1 1 d . . .
C4 C 0.4059(5) 1.10881(15) 1.06549(12) 0.0254(7) Uani 1 1 d . . .
H4 H 0.3227 1.0727 1.0916 0.030 Uiso 1 1 calc R . .
C5 C 0.5842(5) 1.15584(16) 1.09413(13) 0.0292(7) Uani 1 1 d . . .
H5 H 0.6215 1.1505 1.1393 0.035 Uiso 1 1 calc R . .
C6 C 0.7113(5) 1.21163(17) 1.05700(13) 0.0334(7) Uani 1 1 d . . .
H6 H 0.8357 1.2421 1.0769 0.040 Uiso 1 1 calc R . .
C7 C 0.6511(5) 1.22092(17) 0.99117(13) 0.0327(7) Uani 1 1 d . . .
H7 H 0.7330 1.2588 0.9667 0.039 Uiso 1 1 calc R . .
C8 C 0.4658(5) 1.17395(16) 0.95938(12) 0.0265(6) Uani 1 1 d . . .
C9 C 0.3996(5) 1.18439(16) 0.89139(13) 0.0284(7) Uani 1 1 d . . .
H9 H 0.4659 1.2256 0.8679 0.034 Uiso 1 1 calc R . .
C10 C 0.2403(5) 1.13465(16) 0.86047(12) 0.0269(7) Uani 1 1 d . . .
H10 H 0.1989 1.1415 0.8157 0.032 Uiso 1 1 calc R . .
C11 C 0.1377(4) 1.07285(15) 0.89594(12) 0.0224(6) Uani 1 1 d . . .
C12 C -0.2245(5) 1.03255(16) 0.82861(12) 0.0272(7) Uani 1 1 d . . .
H12A H -0.2165 1.0829 0.8089 0.033 Uiso 1 1 calc R . .
H12B H -0.3620 1.0321 0.8613 0.033 Uiso 1 1 calc R . .
C13 C -0.2761(5) 0.97429(15) 0.77542(12) 0.0256(6) Uani 1 1 d . . .
C14 C -0.0924(5) 0.87983(17) 0.70003(13) 0.0333(7) Uani 1 1 d . . .
H14 H -0.2605 0.8554 0.7054 0.040 Uiso 1 1 calc R . .
C15 C -0.0796(6) 0.9126(2) 0.63030(15) 0.0439(8) Uani 1 1 d . . .
C16 C -0.1472(9) 0.8830(2) 0.51614(15) 0.0794(14) Uani 1 1 d . . .
H16A H -0.2727 0.9224 0.5096 0.119 Uiso 1 1 calc R . .
H16B H -0.1881 0.8403 0.4882 0.119 Uiso 1 1 calc R . .
H16C H 0.0200 0.9020 0.5046 0.119 Uiso 1 1 calc R . .
C17 C 0.1141(5) 0.81896(16) 0.71005(13) 0.0314(7) Uani 1 1 d . . .
H17A H 0.0949 0.7802 0.6759 0.038 Uiso 1 1 calc R . .
H17B H 0.2822 0.8420 0.7045 0.038 Uiso 1 1 calc R . .
C18 C 0.0998(5) 0.78152(18) 0.77861(13) 0.0358(7) Uani 1 1 d . . .
H18A H 0.1088 0.8206 0.8128 0.043 Uiso 1 1 calc R . .
H18B H -0.0642 0.7558 0.7831 0.043 Uiso 1 1 calc R . .
C19 C 0.3113(6) 0.72556(17) 0.78946(13) 0.0316(7) Uani 1 1 d . . .
C20 C 0.4468(7) 0.6180(2) 0.85147(16) 0.0540(9) Uani 1 1 d . . .
H20A H 0.4971 0.5928 0.8110 0.081 Uiso 1 1 calc R . .
H20B H 0.3796 0.5813 0.8824 0.081 Uiso 1 1 calc R . .
H20C H 0.5934 0.6427 0.8708 0.081 Uiso 1 1 calc R . .
H1N H 0.071(5) 0.9558(15) 0.7606(12) 0.022(7) Uiso 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
O1 0.0278(9) 0.0256(11) 0.0254(9) -0.0046(8) -0.0070(8) 0.0044(9)
O2 0.0202(9) 0.0382(12) 0.0436(11) -0.0046(10) -0.0036(8) -0.0010(9)
O3 0.0888(18) 0.0507(16) 0.0386(13) -0.0134(12) -0.0212(12) 0.0079(14)
O4 0.0924(18) 0.0476(16) 0.0445(13) 0.0008(13) -0.0059(12) 0.0040(15)
O5 0.0298(10) 0.0482(14) 0.0346(11) -0.0002(10) 0.0029(9) 0.0059(10)
O6 0.0518(13) 0.0426(14) 0.0467(13) 0.0053(12) 0.0102(10) -0.0028(13)
N1 0.0208(13) 0.0413(16) 0.0341(14) -0.0166(12) -0.0015(11) -0.0033(12)
C1 0.026(2) 0.023(2) 0.0210(18) -0.0040(17) 0.000 0.000
C2 0.0209(13) 0.0200(16) 0.0257(14) -0.0006(12) 0.0024(11) 0.0043(12)
C3 0.0210(13) 0.0239(16) 0.0238(13) -0.0031(12) 0.0007(11) 0.0021(13)
C4 0.0265(14) 0.0243(16) 0.0253(15) 0.0017(12) 0.0021(11) 0.0012(14)
C5 0.0312(14) 0.0299(17) 0.0264(14) -0.0031(13) -0.0046(12) 0.0026(14)
C6 0.0328(16) 0.0347(19) 0.0327(16) -0.0070(15) -0.0037(13) -0.0083(15)
C7 0.0335(16) 0.0275(17) 0.0372(16) 0.0004(14) 0.0010(13) -0.0109(14)
C8 0.0278(15) 0.0255(17) 0.0261(14) -0.0014(13) 0.0026(11) 0.0015(14)
C9 0.0292(14) 0.0234(16) 0.0328(16) 0.0014(13) 0.0012(13) -0.0029(14)
C10 0.0296(15) 0.0293(18) 0.0218(14) 0.0046(13) 0.0009(12) 0.0039(14)
C11 0.0209(13) 0.0229(17) 0.0233(15) -0.0046(12) -0.0004(11) 0.0033(13)
C12 0.0205(13) 0.0299(17) 0.0313(15) -0.0002(13) -0.0002(11) 0.0039(13)
C13 0.0238(15) 0.0264(16) 0.0265(14) 0.0046(13) 0.0004(12) 0.0033(14)
C14 0.0241(14) 0.0370(18) 0.0389(16) -0.0135(15) -0.0050(12) 0.0000(15)
C15 0.0442(19) 0.047(2) 0.0411(19) -0.0102(18) -0.0103(15) 0.0145(18)
C16 0.130(4) 0.073(3) 0.034(2) -0.014(2) -0.026(2) 0.024(3)
C17 0.0265(14) 0.0353(17) 0.0325(16) -0.0154(14) 0.0003(12) 0.0000(14)
C18 0.0294(14) 0.0450(19) 0.0329(16) -0.0094(15) 0.0033(13) -0.0049(16)
C19 0.0347(17) 0.0331(19) 0.0270(15) -0.0100(15) 0.0005(13) -0.0062(15)
C20 0.072(2) 0.042(2) 0.048(2) 0.0023(17) -0.0021(18) -0.001(2)

_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
O1 C11 1.402(3) . ?
O1 C12 1.422(3) . ?
O2 C13 1.239(3) . ?
O3 C15 1.343(4) . ?
O3 C16 1.451(4) . ?
O4 C15 1.202(4) . ?
O5 C19 1.196(3) . ?
O6 C19 1.343(3) . ?
O6 C20 1.455(4) . ?
N1 C13 1.335(3) . ?
N1 C14 1.443(3) . ?
N1 H1N 0.83(3) . ?
C1 C2 1.524(3) . ?
C1 C2 1.524(3) 3_577 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C11 1.368(3) . ?
C2 C3 1.435(4) . ?
C3 C4 1.422(3) . ?
C3 C8 1.427(4) . ?
C4 C5 1.368(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.419(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.416(4) . ?
C9 C10 1.354(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.403(4) . ?
C10 H10 0.9300 . ?
C12 C13 1.502(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C15 1.512(4) . ?
C14 C17 1.529(4) . ?
C14 H14 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.524(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.492(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C11 O1 C12 118.15(19) . . ?
C15 O3 C16 116.1(3) . . ?
C19 O6 C20 115.7(2) . . ?
C13 N1 C14 122.8(2) . . ?
C13 N1 H1N 116.6(18) . . ?
C14 N1 H1N 120.4(18) . . ?
C2 C1 C2 120.6(3) . 3_577 ?
C2 C1 H1A 107.2 . . ?
C2 C1 H1A 107.2 3_577 . ?
C2 C1 H1B 107.2 . . ?
C2 C1 H1B 107.2 3_577 . ?
H1A C1 H1B 106.8 . . ?
C11 C2 C3 117.6(2) . . ?
C11 C2 C1 120.1(2) . . ?
C3 C2 C1 122.2(2) . . ?
C4 C3 C8 117.4(2) . . ?
C4 C3 C2 123.1(2) . . ?
C8 C3 C2 119.5(2) . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 121.3(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 C3 119.2(2) . . ?
C7 C8 C3 119.4(2) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C2 C11 O1 118.2(2) . . ?
C2 C11 C10 122.9(2) . . ?
O1 C11 C10 118.5(2) . . ?
O1 C12 C13 108.8(2) . . ?
O1 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
O1 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
O2 C13 N1 123.3(3) . . ?
O2 C13 C12 120.1(2) . . ?
N1 C13 C12 116.6(2) . . ?
N1 C14 C15 111.0(3) . . ?
N1 C14 C17 111.2(2) . . ?
C15 C14 C17 110.9(2) . . ?
N1 C14 H14 107.9 . . ?
C15 C14 H14 107.9 . . ?
C17 C14 H14 107.9 . . ?
O4 C15 O3 123.6(3) . . ?
O4 C15 C14 126.6(3) . . ?
O3 C15 C14 109.8(3) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C14 112.7(2) . . ?
C18 C17 H17A 109.1 . . ?
C14 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C14 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 112.3(2) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
O5 C19 O6 122.8(3) . . ?
O5 C19 C18 125.6(3) . . ?
O6 C19 C18 111.7(2) . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C2 C1 C2 C11 121.9(2) 3_577 . . . ?
C2 C1 C2 C3 -61.7(2) 3_577 . . . ?
C11 C2 C3 C4 -179.0(2) . . . . ?
C1 C2 C3 C4 4.6(4) . . . . ?
C11 C2 C3 C8 -0.2(4) . . . . ?
C1 C2 C3 C8 -176.7(2) . . . . ?
C8 C3 C4 C5 -4.1(4) . . . . ?
C2 C3 C4 C5 174.6(2) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C4 C5 C6 C7 1.9(4) . . . . ?
C5 C6 C7 C8 -1.4(4) . . . . ?
C6 C7 C8 C9 178.8(3) . . . . ?
C6 C7 C8 C3 -2.0(4) . . . . ?
C4 C3 C8 C9 -176.2(2) . . . . ?
C2 C3 C8 C9 5.0(4) . . . . ?
C4 C3 C8 C7 4.6(4) . . . . ?
C2 C3 C8 C7 -174.2(2) . . . . ?
C7 C8 C9 C10 173.9(3) . . . . ?
C3 C8 C9 C10 -5.3(4) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C3 C2 C11 O1 168.3(2) . . . . ?
C1 C2 C11 O1 -15.2(3) . . . . ?
C3 C2 C11 C10 -4.6(4) . . . . ?
C1 C2 C11 C10 172.0(2) . . . . ?
C12 O1 C11 C2 118.5(2) . . . . ?
C12 O1 C11 C10 -68.4(3) . . . . ?
C9 C10 C11 C2 4.5(4) . . . . ?
C9 C10 C11 O1 -168.4(2) . . . . ?
C11 O1 C12 C13 160.7(2) . . . . ?
C14 N1 C13 O2 -2.5(4) . . . . ?
C14 N1 C13 C12 177.6(2) . . . . ?
O1 C12 C13 O2 155.1(2) . . . . ?
O1 C12 C13 N1 -25.0(3) . . . . ?
C13 N1 C14 C15 91.6(3) . . . . ?
C13 N1 C14 C17 -144.5(3) . . . . ?
C16 O3 C15 O4 -1.1(5) . . . . ?
C16 O3 C15 C14 179.5(3) . . . . ?
N1 C14 C15 O4 12.4(4) . . . . ?
C17 C14 C15 O4 -111.7(3) . . . . ?
N1 C14 C15 O3 -168.2(2) . . . . ?
C17 C14 C15 O3 67.7(3) . . . . ?
N1 C14 C17 C18 58.9(3) . . . . ?
C15 C14 C17 C18 -177.2(2) . . . . ?
C14 C17 C18 C19 -176.6(2) . . . . ?
C20 O6 C19 O5 0.5(4) . . . . ?
C20 O6 C19 C18 -179.1(2) . . . . ?
C17 C18 C19 O5 23.0(4) . . . . ?
C17 C18 C19 O6 -157.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.039