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

#######################################################################
#
#                 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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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_cd21410

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H25 Br N2 O5'
_chemical_formula_weight         501.37

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'
Br Br -0.2901 2.4595 '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

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

_cell_length_a                   9.6111(14)
_cell_length_b                   9.9681(14)
_cell_length_c                   13.2300(18)
_cell_angle_alpha                95.407(3)
_cell_angle_beta                 100.437(3)
_cell_angle_gamma                109.697(3)
_cell_volume                     1157.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2553
_cell_measurement_theta_min      4.403
_cell_measurement_theta_max      55.659

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.18014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6984
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4507
_reflns_number_gt                3566
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0964P)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         4507
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
Br1 Br 0.91547(3) 0.58981(3) 0.67388(3) 0.06360(18) Uani 1 1 d . . .
N1 N 0.3122(2) 0.3734(2) 0.59409(16) 0.0315(4) Uani 1 1 d . . .
N2 N 0.2168(3) 0.0383(2) 0.46310(16) 0.0331(5) Uani 1 1 d . . .
O1 O 0.0689(2) 0.2137(2) 0.57251(15) 0.0412(4) Uani 1 1 d . . .
O2 O 0.2569(4) 0.0157(3) 0.82735(18) 0.0760(8) Uani 1 1 d . . .
O3 O 0.3236(2) 0.2290(2) 0.77502(14) 0.0487(5) Uani 1 1 d . . .
O4 O 0.3630(2) 0.1888(2) 0.37183(14) 0.0492(5) Uani 1 1 d . . .
O5 O 0.1717(2) -0.0214(2) 0.29380(13) 0.0410(4) Uani 1 1 d . . .
C1 C 0.4568(3) 0.3651(3) 0.60447(17) 0.0286(5) Uani 1 1 d . . .
C2 C 0.5947(3) 0.4771(3) 0.63013(18) 0.0326(5) Uani 1 1 d . . .
H2 H 0.6024 0.5732 0.6409 0.039 Uiso 1 1 calc R . .
C3 C 0.7224(3) 0.4386(3) 0.6391(2) 0.0365(6) Uani 1 1 d . . .
C4 C 0.7147(3) 0.2976(3) 0.6241(2) 0.0392(6) Uani 1 1 d . . .
H4 H 0.8028 0.2765 0.6317 0.047 Uiso 1 1 calc R . .
C5 C 0.5733(3) 0.1873(3) 0.5975(2) 0.0360(6) Uani 1 1 d . . .
H5 H 0.5654 0.0912 0.5864 0.043 Uiso 1 1 calc R . .
C6 C 0.4449(3) 0.2216(2) 0.58756(17) 0.0286(5) Uani 1 1 d . . .
C7 C 0.2034(3) 0.2400(3) 0.57879(18) 0.0306(5) Uani 1 1 d . . .
C8 C 0.2793(3) 0.1251(2) 0.56673(18) 0.0295(5) Uani 1 1 d . . .
C9 C 0.2540(3) 0.0236(3) 0.64702(19) 0.0357(6) Uani 1 1 d . . .
C10 C 0.2234(4) -0.1155(3) 0.6253(2) 0.0522(8) Uani 1 1 d . . .
H10A H 0.2165 -0.1709 0.6782 0.063 Uiso 1 1 calc R . .
H10B H 0.2086 -0.1590 0.5569 0.063 Uiso 1 1 calc R . .
C11 C 0.2764(3) 0.0857(3) 0.7589(2) 0.0439(7) Uani 1 1 d . . .
C12 C 0.3556(4) 0.3040(4) 0.8813(2) 0.0555(8) Uani 1 1 d . . .
H12A H 0.2875 0.2446 0.9190 0.067 Uiso 1 1 calc R . .
H12B H 0.3367 0.3936 0.8797 0.067 Uiso 1 1 calc R . .
C13 C 0.5158(4) 0.3368(3) 0.9373(2) 0.0457(7) Uani 1 1 d . . .
C14 C 0.6320(4) 0.4446(4) 0.9130(3) 0.0609(9) Uani 1 1 d . . .
H14 H 0.6094 0.4908 0.8578 0.073 Uiso 1 1 calc R . .
C15 C 0.7782(5) 0.4860(6) 0.9663(4) 0.0865(13) Uani 1 1 d . . .
H15 H 0.8539 0.5610 0.9492 0.104 Uiso 1 1 calc R . .
C16 C 0.8125(5) 0.4156(7) 1.0458(4) 0.0946(16) Uani 1 1 d . . .
H16 H 0.9125 0.4428 1.0826 0.113 Uiso 1 1 calc R . .
C17 C 0.7004(6) 0.3051(6) 1.0717(3) 0.0931(16) Uani 1 1 d . . .
H17 H 0.7241 0.2569 1.1253 0.112 Uiso 1 1 calc R . .
C18 C 0.5513(5) 0.2666(4) 1.0165(3) 0.0675(10) Uani 1 1 d . . .
H18 H 0.4748 0.1924 1.0336 0.081 Uiso 1 1 calc R . .
C19 C 0.2602(3) 0.0809(3) 0.37512(18) 0.0326(5) Uani 1 1 d . . .
C20 C 0.1976(3) -0.0119(3) 0.1875(2) 0.0441(7) Uani 1 1 d . . .
C21 C 0.0752(5) -0.1525(4) 0.1261(3) 0.0736(11) Uani 1 1 d . . .
H21A H 0.0941 -0.2333 0.1515 0.110 Uiso 1 1 calc R . .
H21B H 0.0772 -0.1581 0.0535 0.110 Uiso 1 1 calc R . .
H21C H -0.0225 -0.1546 0.1346 0.110 Uiso 1 1 calc R . .
C22 C 0.3517(4) -0.0128(4) 0.1829(3) 0.0605(9) Uani 1 1 d . . .
H22A H 0.4278 0.0727 0.2258 0.091 Uiso 1 1 calc R . .
H22B H 0.3629 -0.0151 0.1122 0.091 Uiso 1 1 calc R . .
H22C H 0.3633 -0.0967 0.2078 0.091 Uiso 1 1 calc R . .
C23 C 0.1684(5) 0.1164(5) 0.1508(3) 0.0749(11) Uani 1 1 d . . .
H23A H 0.0716 0.1147 0.1612 0.112 Uiso 1 1 calc R . .
H23B H 0.1684 0.1127 0.0781 0.112 Uiso 1 1 calc R . .
H23C H 0.2465 0.2037 0.1898 0.112 Uiso 1 1 calc R . .
C24 C 0.2854(3) 0.5063(3) 0.6202(2) 0.0444(7) Uani 1 1 d . . .
H24A H 0.1805 0.4908 0.5932 0.067 Uiso 1 1 calc R . .
H24B H 0.3479 0.5814 0.5899 0.067 Uiso 1 1 calc R . .
H24C H 0.3101 0.5343 0.6945 0.067 Uiso 1 1 calc R . .
H2A H 0.134(4) -0.029(3) 0.457(2) 0.039(8) 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
Br1 C3 1.898(3) . ?
N1 C7 1.356(3) . ?
N1 C1 1.403(3) . ?
N1 C24 1.454(3) . ?
N2 C19 1.363(3) . ?
N2 C8 1.455(3) . ?
N2 H2A 0.83(3) . ?
O1 C7 1.215(3) . ?
O2 C11 1.198(3) . ?
O3 C11 1.328(3) . ?
O3 C12 1.456(3) . ?
O4 C19 1.202(3) . ?
O5 C19 1.341(3) . ?
O5 C20 1.478(3) . ?
C1 C2 1.374(3) . ?
C1 C6 1.389(3) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(4) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(3) . ?
C5 H5 0.9300 . ?
C6 C8 1.515(3) . ?
C7 C8 1.561(3) . ?
C8 C9 1.530(3) . ?
C9 C10 1.308(4) . ?
C9 C11 1.497(4) . ?
C10 H10A 0.9300 . ?
C10 H10B 0.9300 . ?
C12 C13 1.493(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.369(4) . ?
C13 C14 1.375(5) . ?
C14 C15 1.356(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C20 C22 1.496(4) . ?
C20 C23 1.503(4) . ?
C20 C21 1.528(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
C7 N1 C1 111.06(19) . . ?
C7 N1 C24 123.4(2) . . ?
C1 N1 C24 124.1(2) . . ?
C19 N2 C8 124.5(2) . . ?
C19 N2 H2A 118.3(19) . . ?
C8 N2 H2A 114.8(19) . . ?
C11 O3 C12 118.2(2) . . ?
C19 O5 C20 121.1(2) . . ?
C2 C1 C6 122.1(2) . . ?
C2 C1 N1 127.7(2) . . ?
C6 C1 N1 110.2(2) . . ?
C1 C2 C3 116.1(2) . . ?
C1 C2 H2 121.9 . . ?
C3 C2 H2 121.9 . . ?
C4 C3 C2 123.3(2) . . ?
C4 C3 Br1 119.1(2) . . ?
C2 C3 Br1 117.63(19) . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 C8 130.5(2) . . ?
C1 C6 C8 109.1(2) . . ?
O1 C7 N1 125.9(2) . . ?
O1 C7 C8 125.6(2) . . ?
N1 C7 C8 108.5(2) . . ?
N2 C8 C6 115.1(2) . . ?
N2 C8 C9 108.30(19) . . ?
C6 C8 C9 110.43(19) . . ?
N2 C8 C7 109.43(19) . . ?
C6 C8 C7 100.92(18) . . ?
C9 C8 C7 112.6(2) . . ?
C10 C9 C11 116.9(2) . . ?
C10 C9 C8 123.7(2) . . ?
C11 C9 C8 119.3(2) . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
O2 C11 O3 123.0(3) . . ?
O2 C11 C9 124.6(3) . . ?
O3 C11 C9 112.4(2) . . ?
O3 C12 C13 111.8(2) . . ?
O3 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
O3 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C18 C13 C14 118.2(3) . . ?
C18 C13 C12 121.8(3) . . ?
C14 C13 C12 120.0(3) . . ?
C15 C14 C13 122.5(4) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 120.7(4) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
O4 C19 O5 126.2(2) . . ?
O4 C19 N2 125.8(2) . . ?
O5 C19 N2 107.9(2) . . ?
O5 C20 C22 110.8(2) . . ?
O5 C20 C23 110.0(2) . . ?
C22 C20 C23 113.7(3) . . ?
O5 C20 C21 101.0(2) . . ?
C22 C20 C21 110.1(3) . . ?
C23 C20 C21 110.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C7 N1 C1 C2 -173.5(2) . . . . ?
C24 N1 C1 C2 -6.8(4) . . . . ?
C7 N1 C1 C6 4.8(3) . . . . ?
C24 N1 C1 C6 171.6(2) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
N1 C1 C2 C3 177.7(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 Br1 179.76(17) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
Br1 C3 C4 C5 -179.25(19) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C4 C5 C6 C8 -175.5(2) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
N1 C1 C6 C5 -177.7(2) . . . . ?
C2 C1 C6 C8 176.9(2) . . . . ?
N1 C1 C6 C8 -1.5(3) . . . . ?
C1 N1 C7 O1 176.0(2) . . . . ?
C24 N1 C7 O1 9.2(4) . . . . ?
C1 N1 C7 C8 -5.9(3) . . . . ?
C24 N1 C7 C8 -172.8(2) . . . . ?
C19 N2 C8 C6 -33.0(3) . . . . ?
C19 N2 C8 C9 -157.1(2) . . . . ?
C19 N2 C8 C7 79.8(3) . . . . ?
C5 C6 C8 N2 -68.5(3) . . . . ?
C1 C6 C8 N2 115.9(2) . . . . ?
C5 C6 C8 C9 54.5(3) . . . . ?
C1 C6 C8 C9 -121.1(2) . . . . ?
C5 C6 C8 C7 173.8(2) . . . . ?
C1 C6 C8 C7 -1.8(2) . . . . ?
O1 C7 C8 N2 61.0(3) . . . . ?
N1 C7 C8 N2 -117.1(2) . . . . ?
O1 C7 C8 C6 -177.3(2) . . . . ?
N1 C7 C8 C6 4.6(2) . . . . ?
O1 C7 C8 C9 -59.5(3) . . . . ?
N1 C7 C8 C9 122.4(2) . . . . ?
N2 C8 C9 C10 18.1(4) . . . . ?
C6 C8 C9 C10 -108.8(3) . . . . ?
C7 C8 C9 C10 139.2(3) . . . . ?
N2 C8 C9 C11 -166.8(2) . . . . ?
C6 C8 C9 C11 66.4(3) . . . . ?
C7 C8 C9 C11 -45.6(3) . . . . ?
C12 O3 C11 O2 1.2(4) . . . . ?
C12 O3 C11 C9 -177.7(2) . . . . ?
C10 C9 C11 O2 -6.0(5) . . . . ?
C8 C9 C11 O2 178.5(3) . . . . ?
C10 C9 C11 O3 172.9(3) . . . . ?
C8 C9 C11 O3 -2.6(3) . . . . ?
C11 O3 C12 C13 88.5(3) . . . . ?
O3 C12 C13 C18 -109.5(3) . . . . ?
O3 C12 C13 C14 73.5(4) . . . . ?
C18 C13 C14 C15 -2.0(5) . . . . ?
C12 C13 C14 C15 175.1(3) . . . . ?
C13 C14 C15 C16 1.7(6) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C14 C13 C18 C17 1.0(5) . . . . ?
C12 C13 C18 C17 -176.1(3) . . . . ?
C16 C17 C18 C13 0.2(6) . . . . ?
C20 O5 C19 O4 2.0(4) . . . . ?
C20 O5 C19 N2 -175.6(2) . . . . ?
C8 N2 C19 O4 6.6(4) . . . . ?
C8 N2 C19 O5 -175.8(2) . . . . ?
C19 O5 C20 C22 61.2(3) . . . . ?
C19 O5 C20 C23 -65.4(3) . . . . ?
C19 O5 C20 C21 177.9(3) . . . . ?

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
N2 H2A O1 0.83(3) 2.12(3) 2.954(3) 173(3) 2_556

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 981628'
