# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 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.
#
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#  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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# 
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#  data retrieval see:
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data_zcz

# Chiara/Matteo crystal

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H33 N O5'
_chemical_formula_sum            'C33 H33 N O5'
_chemical_formula_weight         523.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   11.012(2)
_cell_length_b                   13.289(3)
_cell_length_c                   18.958(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2774.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3452
_cell_measurement_theta_min      21.5
_cell_measurement_theta_max      68.6

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8232
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\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_%        0
_diffrn_reflns_number            29043
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.06
_diffrn_reflns_theta_max         68.87
_reflns_number_total             5098
_reflns_number_gt                4994
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          'Absolute structure determined'

_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)+(0.0330P)²+0.5895P] 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       0.00072(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(11)
_refine_ls_number_reflns         5098
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.59374(10) 0.54609(8) 0.61232(6) 0.0139(2) Uani 1 1 d . . .
H1A H 0.5156 0.5419 0.5856 0.017 Uiso 1 1 calc R . .
C2 C 0.58484(10) 0.48385(9) 0.68155(6) 0.0150(2) Uani 1 1 d . . .
H2 H 0.5739 0.5295 0.7230 0.018 Uiso 1 1 calc R . .
C3 C 0.71152(10) 0.43205(9) 0.68448(6) 0.0156(2) Uani 1 1 d . . .
C4 C 0.73116(10) 0.40637(9) 0.60663(6) 0.0150(2) Uani 1 1 d . . .
H4A H 0.8175 0.3909 0.5968 0.018 Uiso 1 1 calc R . .
H4B H 0.6804 0.3485 0.5920 0.018 Uiso 1 1 calc R . .
C5 C 0.62505(11) 0.65554(9) 0.62744(6) 0.0164(2) Uani 1 1 d . . .
C6 C 0.55262(13) 0.82257(9) 0.62729(7) 0.0274(3) Uani 1 1 d . . .
H6A H 0.4749 0.8581 0.6310 0.041 Uiso 1 1 calc R . .
H6B H 0.5989 0.8496 0.5874 0.041 Uiso 1 1 calc R . .
H6C H 0.5991 0.8320 0.6709 0.041 Uiso 1 1 calc R . .
C7 C 0.48096(10) 0.40744(9) 0.67793(6) 0.0172(2) Uani 1 1 d . . .
H7A H 0.4861 0.3707 0.6326 0.021 Uiso 1 1 calc R . .
H7B H 0.4914 0.3578 0.7164 0.021 Uiso 1 1 calc R . .
C8 C 0.35637(10) 0.45433(9) 0.68410(6) 0.0169(2) Uani 1 1 d . . .
C9 C 0.14210(10) 0.40621(9) 0.70138(6) 0.0187(2) Uani 1 1 d . . .
C10 C 0.11719(13) 0.47957(13) 0.76070(8) 0.0380(4) Uani 1 1 d . . .
H10A H 0.1505 0.5457 0.7484 0.057 Uiso 1 1 calc R . .
H10B H 0.1555 0.4552 0.8041 0.057 Uiso 1 1 calc R . .
H10C H 0.0294 0.4853 0.7679 0.057 Uiso 1 1 calc R . .
C11 C 0.08595(12) 0.30433(10) 0.71736(8) 0.0295(3) Uani 1 1 d . . .
H11A H 0.0985 0.2592 0.6772 0.044 Uiso 1 1 calc R . .
H11B H -0.0013 0.3125 0.7258 0.044 Uiso 1 1 calc R . .
H11C H 0.1244 0.2756 0.7594 0.044 Uiso 1 1 calc R . .
C12 C 0.10034(12) 0.44425(12) 0.63011(7) 0.0301(3) Uani 1 1 d . . .
H12A H 0.1416 0.5078 0.6193 0.045 Uiso 1 1 calc R . .
H12B H 0.0124 0.4553 0.6311 0.045 Uiso 1 1 calc R . .
H12C H 0.1200 0.3943 0.5938 0.045 Uiso 1 1 calc R . .
C13 C 0.71506(11) 0.34147(9) 0.72945(6) 0.0190(2) Uani 1 1 d . . .
C14 C 0.71375(12) 0.26684(10) 0.76376(7) 0.0251(3) Uani 1 1 d . . .
H14 H 0.7127 0.2071 0.7912 0.030 Uiso 1 1 calc R . .
C15 C 0.66890(10) 0.49383(8) 0.49371(6) 0.0135(2) Uani 1 1 d . . .
C16 C 0.78101(10) 0.45501(8) 0.45481(6) 0.0146(2) Uani 1 1 d . . .
C17 C 0.76950(11) 0.40046(9) 0.39244(6) 0.0189(2) Uani 1 1 d . . .
H17 H 0.6909 0.3857 0.3745 0.023 Uiso 1 1 calc R . .
C18 C 0.87203(12) 0.36721(10) 0.35600(6) 0.0229(3) Uani 1 1 d . . .
H18 H 0.8629 0.3293 0.3138 0.028 Uiso 1 1 calc R . .
C19 C 0.98719(11) 0.38931(10) 0.38109(7) 0.0224(3) Uani 1 1 d . . .
H19 H 1.0571 0.3665 0.3564 0.027 Uiso 1 1 calc R . .
C20 C 0.99948(11) 0.44515(9) 0.44272(7) 0.0197(2) Uani 1 1 d . . .
H20 H 1.0782 0.4609 0.4600 0.024 Uiso 1 1 calc R . .
C21 C 0.89739(11) 0.47819(8) 0.47919(6) 0.0160(2) Uani 1 1 d . . .
H21 H 0.9069 0.5168 0.5210 0.019 Uiso 1 1 calc R . .
C22 C 0.63518(10) 0.59976(8) 0.46792(6) 0.0143(2) Uani 1 1 d . . .
C23 C 0.70748(11) 0.68466(9) 0.46495(6) 0.0176(2) Uani 1 1 d . . .
H23 H 0.7899 0.6822 0.4796 0.021 Uiso 1 1 calc R . .
C24 C 0.65678(11) 0.77422(9) 0.43991(6) 0.0208(2) Uani 1 1 d . . .
H24 H 0.7053 0.8332 0.4371 0.025 Uiso 1 1 calc R . .
C25 C 0.53524(12) 0.77759(9) 0.41898(6) 0.0215(3) Uani 1 1 d . . .
H25 H 0.5020 0.8390 0.4020 0.026 Uiso 1 1 calc R . .
C26 C 0.46192(11) 0.69221(9) 0.42260(6) 0.0191(2) Uani 1 1 d . . .
H26 H 0.3790 0.6949 0.4089 0.023 Uiso 1 1 calc R . .
C27 C 0.51321(10) 0.60283(9) 0.44675(6) 0.0152(2) Uani 1 1 d . . .
C28 C 0.46067(10) 0.50155(9) 0.45484(5) 0.0148(2) Uani 1 1 d . . .
C29 C 0.34302(10) 0.46676(9) 0.44347(6) 0.0190(2) Uani 1 1 d . . .
H29 H 0.2809 0.5115 0.4286 0.023 Uiso 1 1 calc R . .
C30 C 0.31796(11) 0.36522(9) 0.45433(7) 0.0217(3) Uani 1 1 d . . .
H30 H 0.2378 0.3408 0.4474 0.026 Uiso 1 1 calc R . .
C31 C 0.40933(11) 0.29914(9) 0.47527(6) 0.0203(3) Uani 1 1 d . . .
H31 H 0.3912 0.2299 0.4820 0.024 Uiso 1 1 calc R . .
C32 C 0.52708(11) 0.33386(9) 0.48637(6) 0.0168(2) Uani 1 1 d . . .
H32 H 0.5897 0.2885 0.4998 0.020 Uiso 1 1 calc R . .
C33 C 0.55203(10) 0.43561(9) 0.47763(6) 0.0142(2) Uani 1 1 d . . .
N1 N 0.69299(8) 0.49931(7) 0.57098(5) 0.01349(19) Uani 1 1 d . . .
O1 O 0.53052(8) 0.71616(6) 0.61632(5) 0.02102(18) Uani 1 1 d . . .
O2 O 0.72324(8) 0.68446(6) 0.64855(5) 0.02296(19) Uani 1 1 d . . .
O3 O 0.27424(7) 0.38282(6) 0.69742(4) 0.01918(18) Uani 1 1 d . . .
O4 O 0.33580(8) 0.54297(7) 0.67741(6) 0.0284(2) Uani 1 1 d . . .
O5 O 0.80255(7) 0.49935(7) 0.70942(4) 0.01935(18) Uani 1 1 d . . .
H1 H 0.7923(14) 0.5515(12) 0.6907(8) 0.023 Uiso 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 N1 1.4816(14) . ?
C1 C5 1.5220(16) . ?
C1 C2 1.5544(15) . ?
C1 H1A 1.0000 . ?
C2 C7 1.5311(16) . ?
C2 C3 1.5566(16) . ?
C2 H2 1.0000 . ?
C3 O5 1.4242(14) . ?
C3 C13 1.4756(16) . ?
C3 C4 1.5303(16) . ?
C4 N1 1.4692(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O2 1.2153(15) . ?
C5 O1 1.3331(15) . ?
C6 O1 1.4499(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.5114(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O4 1.2063(15) . ?
C8 O3 1.3360(14) . ?
C9 O3 1.4898(13) . ?
C9 C10 1.5134(18) . ?
C9 C12 1.5143(18) . ?
C9 C11 1.5189(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.1861(18) . ?
C14 H14 0.9500 . ?
C15 N1 1.4905(14) . ?
C15 C16 1.5277(16) . ?
C15 C33 1.5323(15) . ?
C15 C22 1.5358(15) . ?
C16 C17 1.3927(16) . ?
C16 C21 1.3968(16) . ?
C17 C18 1.3955(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.3858(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.3908(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.3909(17) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.3821(16) . ?
C22 C27 1.4024(16) . ?
C23 C24 1.3978(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.3967(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.3943(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.3927(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.4730(17) . ?
C28 C29 1.3924(16) . ?
C28 C33 1.4024(16) . ?
C29 C30 1.3926(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.3933(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.3923(17) . ?
C31 H31 0.9500 . ?
C32 C33 1.3897(16) . ?
C32 H32 0.9500 . ?
O5 H1 0.787(17) . ?

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
N1 C1 C5 109.49(9) . . ?
N1 C1 C2 105.65(9) . . ?
C5 C1 C2 111.33(9) . . ?
N1 C1 H1A 110.1 . . ?
C5 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
C7 C2 C1 111.23(9) . . ?
C7 C2 C3 112.20(9) . . ?
C1 C2 C3 102.06(8) . . ?
C7 C2 H2 110.4 . . ?
C1 C2 H2 110.4 . . ?
C3 C2 H2 110.4 . . ?
O5 C3 C13 107.57(9) . . ?
O5 C3 C4 111.15(9) . . ?
C13 C3 C4 111.82(10) . . ?
O5 C3 C2 111.40(9) . . ?
C13 C3 C2 113.89(9) . . ?
C4 C3 C2 101.00(9) . . ?
N1 C4 C3 102.46(9) . . ?
N1 C4 H4A 111.3 . . ?
C3 C4 H4A 111.3 . . ?
N1 C4 H4B 111.3 . . ?
C3 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
O2 C5 O1 123.76(11) . . ?
O2 C5 C1 124.46(10) . . ?
O1 C5 C1 111.77(10) . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C2 113.66(10) . . ?
C8 C7 H7A 108.8 . . ?
C2 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C2 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
O4 C8 O3 125.97(11) . . ?
O4 C8 C7 124.40(11) . . ?
O3 C8 C7 109.63(10) . . ?
O3 C9 C10 110.42(10) . . ?
O3 C9 C12 108.74(10) . . ?
C10 C9 C12 113.14(12) . . ?
O3 C9 C11 102.81(10) . . ?
C10 C9 C11 110.63(11) . . ?
C12 C9 C11 110.60(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C3 176.99(13) . . ?
C13 C14 H14 180.0 . . ?
N1 C15 C16 110.32(9) . . ?
N1 C15 C33 111.69(9) . . ?
C16 C15 C33 114.34(9) . . ?
N1 C15 C22 108.13(9) . . ?
C16 C15 C22 110.56(9) . . ?
C33 C15 C22 101.32(9) . . ?
C17 C16 C21 118.63(10) . . ?
C17 C16 C15 120.80(10) . . ?
C21 C16 C15 120.48(10) . . ?
C16 C17 C18 120.77(11) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.22(11) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.37(11) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.48(11) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.50(11) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C23 C22 C27 121.09(10) . . ?
C23 C22 C15 128.45(10) . . ?
C27 C22 C15 110.45(10) . . ?
C22 C23 C24 118.61(11) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 120.44(11) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.99(12) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 118.38(11) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C22 120.49(11) . . ?
C26 C27 C28 130.86(11) . . ?
C22 C27 C28 108.65(10) . . ?
C29 C28 C33 120.51(11) . . ?
C29 C28 C27 130.75(11) . . ?
C33 C28 C27 108.74(10) . . ?
C28 C29 C30 118.90(11) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C29 C30 C31 120.65(11) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.45(11) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 119.25(11) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C28 120.19(11) . . ?
C32 C33 C15 129.32(10) . . ?
C28 C33 C15 110.39(10) . . ?
C4 N1 C1 108.69(8) . . ?
C4 N1 C15 117.51(9) . . ?
C1 N1 C15 114.15(8) . . ?
C5 O1 C6 115.83(10) . . ?
C8 O3 C9 121.49(9) . . ?
C3 O5 H1 107.6(11) . . ?

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 C7 -99.71(10) . . . . ?
C5 C1 C2 C7 141.52(10) . . . . ?
N1 C1 C2 C3 20.13(10) . . . . ?
C5 C1 C2 C3 -98.64(10) . . . . ?
C7 C2 C3 O5 -161.89(9) . . . . ?
C1 C2 C3 O5 78.95(10) . . . . ?
C7 C2 C3 C13 -40.00(13) . . . . ?
C1 C2 C3 C13 -159.16(10) . . . . ?
C7 C2 C3 C4 80.02(11) . . . . ?
C1 C2 C3 C4 -39.14(10) . . . . ?
O5 C3 C4 N1 -73.96(11) . . . . ?
C13 C3 C4 N1 165.81(9) . . . . ?
C2 C3 C4 N1 44.32(10) . . . . ?
N1 C1 C5 O2 -46.19(15) . . . . ?
C2 C1 C5 O2 70.26(14) . . . . ?
N1 C1 C5 O1 135.29(9) . . . . ?
C2 C1 C5 O1 -108.26(10) . . . . ?
C1 C2 C7 C8 -73.52(12) . . . . ?
C3 C2 C7 C8 172.85(9) . . . . ?
C2 C7 C8 O4 15.19(17) . . . . ?
C2 C7 C8 O3 -165.24(9) . . . . ?
O5 C3 C13 C14 -179(100) . . . . ?
C4 C3 C13 C14 -56(3) . . . . ?
C2 C3 C13 C14 57(3) . . . . ?
N1 C15 C16 C17 150.09(10) . . . . ?
C33 C15 C16 C17 23.21(15) . . . . ?
C22 C15 C16 C17 -90.35(12) . . . . ?
N1 C15 C16 C21 -33.32(14) . . . . ?
C33 C15 C16 C21 -160.20(10) . . . . ?
C22 C15 C16 C21 86.23(12) . . . . ?
C21 C16 C17 C18 1.72(17) . . . . ?
C15 C16 C17 C18 178.37(11) . . . . ?
C16 C17 C18 C19 -0.84(18) . . . . ?
C17 C18 C19 C20 -0.21(19) . . . . ?
C18 C19 C20 C21 0.34(18) . . . . ?
C19 C20 C21 C16 0.58(17) . . . . ?
C17 C16 C21 C20 -1.59(16) . . . . ?
C15 C16 C21 C20 -178.25(10) . . . . ?
N1 C15 C22 C23 66.57(14) . . . . ?
C16 C15 C22 C23 -54.29(15) . . . . ?
C33 C15 C22 C23 -175.90(11) . . . . ?
N1 C15 C22 C27 -112.55(10) . . . . ?
C16 C15 C22 C27 126.59(10) . . . . ?
C33 C15 C22 C27 4.98(11) . . . . ?
C27 C22 C23 C24 -0.38(16) . . . . ?
C15 C22 C23 C24 -179.41(11) . . . . ?
C22 C23 C24 C25 0.56(17) . . . . ?
C23 C24 C25 C26 0.06(18) . . . . ?
C24 C25 C26 C27 -0.85(18) . . . . ?
C25 C26 C27 C22 1.02(17) . . . . ?
C25 C26 C27 C28 -178.46(11) . . . . ?
C23 C22 C27 C26 -0.42(16) . . . . ?
C15 C22 C27 C26 178.77(10) . . . . ?
C23 C22 C27 C28 179.16(10) . . . . ?
C15 C22 C27 C28 -1.64(12) . . . . ?
C26 C27 C28 C29 -3.1(2) . . . . ?
C22 C27 C28 C29 177.37(11) . . . . ?
C26 C27 C28 C33 176.68(12) . . . . ?
C22 C27 C28 C33 -2.85(12) . . . . ?
C33 C28 C29 C30 -0.74(17) . . . . ?
C27 C28 C29 C30 179.01(11) . . . . ?
C28 C29 C30 C31 -0.88(19) . . . . ?
C29 C30 C31 C32 0.64(19) . . . . ?
C30 C31 C32 C33 1.23(18) . . . . ?
C31 C32 C33 C28 -2.84(17) . . . . ?
C31 C32 C33 C15 173.05(11) . . . . ?
C29 C28 C33 C32 2.62(17) . . . . ?
C27 C28 C33 C32 -177.18(10) . . . . ?
C29 C28 C33 C15 -173.99(10) . . . . ?
C27 C28 C33 C15 6.21(12) . . . . ?
N1 C15 C33 C32 -68.06(15) . . . . ?
C16 C15 C33 C32 58.10(15) . . . . ?
C22 C15 C33 C32 177.03(11) . . . . ?
N1 C15 C33 C28 108.15(10) . . . . ?
C16 C15 C33 C28 -125.69(10) . . . . ?
C22 C15 C33 C28 -6.76(11) . . . . ?
C3 C4 N1 C1 -32.84(11) . . . . ?
C3 C4 N1 C15 -164.38(9) . . . . ?
C5 C1 N1 C4 127.60(9) . . . . ?
C2 C1 N1 C4 7.62(11) . . . . ?
C5 C1 N1 C15 -99.07(11) . . . . ?
C2 C1 N1 C15 140.94(9) . . . . ?
C16 C15 N1 C4 -56.97(12) . . . . ?
C33 C15 N1 C4 71.36(12) . . . . ?
C22 C15 N1 C4 -177.99(9) . . . . ?
C16 C15 N1 C1 174.01(9) . . . . ?
C33 C15 N1 C1 -57.65(12) . . . . ?
C22 C15 N1 C1 53.00(12) . . . . ?
O2 C5 O1 C6 3.27(16) . . . . ?
C1 C5 O1 C6 -178.19(9) . . . . ?
O4 C8 O3 C9 3.73(19) . . . . ?
C7 C8 O3 C9 -175.83(9) . . . . ?
C10 C9 O3 C8 -61.83(15) . . . . ?
C12 C9 O3 C8 62.86(14) . . . . ?
C11 C9 O3 C8 -179.87(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H1 O2 0.787(17) 2.083(17) 2.8541(14) 166.6(16) .

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        68.87
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.030
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
_database_code_depnum_ccdc_archive 'CCDC 1019225'
