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

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#                 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.
#
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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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#  from this site to visualise CIF-encoded structures and 
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data_sivapr357

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C15 H11 N O2'
_chemical_formula_sum            'C15 H11 N O2'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      296(2)
_chemical_formula_weight         237.25

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   'P 2/c'
_symmetry_int_tables_number      13
_chemical_absolute_configuration ?

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

_cell_length_a                   12.1035(4)
_cell_length_b                   14.2703(6)
_cell_length_c                   13.6727(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.263(2)
_cell_angle_gamma                90.00
_cell_volume                     2342.61(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.39
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9580
_exptl_absorpt_correction_T_max  0.9657
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30849
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         26.40
_reflns_number_total             4789
_reflns_number_gt                3127
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  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)+(0.0942P)²+1.4085P] where P=(Fo²+2Fc²)/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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4789
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.2084
_refine_ls_wR_factor_gt          0.1733
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.004
_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 0.10368(13) 0.14285(12) 0.39888(14) 0.0568(5) Uani 1 1 d . . .
O2 O 0.31274(16) 0.09580(15) 0.4299(2) 0.0954(8) Uani 1 1 d . . .
N1 N 0.04525(15) -0.00622(14) 0.37760(15) 0.0496(5) Uani 1 1 d . . .
C1 C -0.04680(18) 0.05412(16) 0.36835(17) 0.0450(6) Uani 1 1 d . . .
C2 C -0.16071(19) 0.03607(19) 0.34915(19) 0.0537(6) Uani 1 1 d . . .
H2 H -0.1869 -0.0250 0.3398 0.064 Uiso 1 1 calc R . .
C3 C -0.2334(2) 0.11035(19) 0.34430(19) 0.0536(6) Uani 1 1 d . . .
C4 C -0.1921(2) 0.2017(2) 0.3576(2) 0.0628(7) Uani 1 1 d . . .
H4 H -0.2424 0.2512 0.3531 0.075 Uiso 1 1 calc R . .
C5 C -0.0803(2) 0.22147(19) 0.3771(2) 0.0645(7) Uani 1 1 d . . .
H5 H -0.0536 0.2823 0.3869 0.077 Uiso 1 1 calc R . .
C6 C -0.01052(19) 0.14506(17) 0.38108(18) 0.0478(6) Uani 1 1 d . . .
C7 C 0.12886(19) 0.05004(16) 0.39515(18) 0.0469(6) Uani 1 1 d . . .
C8 C 0.25075(19) 0.03008(18) 0.4106(2) 0.0552(7) Uani 1 1 d . . .
C9 C 0.29452(18) -0.06601(17) 0.40061(18) 0.0479(6) Uani 1 1 d . . .
C10 C 0.2334(2) -0.14650(19) 0.4024(2) 0.0675(8) Uani 1 1 d . . .
H10 H 0.1572 -0.1434 0.4055 0.081 Uiso 1 1 calc R . .
C11 C 0.2855(3) -0.2326(2) 0.3994(3) 0.0919(12) Uani 1 1 d . . .
H11 H 0.2441 -0.2870 0.4036 0.110 Uiso 1 1 calc R . .
C12 C 0.3962(2) -0.2394(2) 0.3904(3) 0.0788(10) Uani 1 1 d . . .
H12 H 0.4293 -0.2977 0.3857 0.095 Uiso 1 1 calc R . .
C13 C 0.4576(2) -0.1597(2) 0.3884(3) 0.0809(10) Uani 1 1 d . . .
H13 H 0.5332 -0.1634 0.3827 0.097 Uiso 1 1 calc R . .
C14 C 0.4080(2) -0.0739(2) 0.3949(3) 0.0762(9) Uani 1 1 d . . .
H14 H 0.4512 -0.0199 0.3955 0.091 Uiso 1 1 calc R . .
C15 C -0.3578(2) 0.0962(2) 0.3255(3) 0.0791(9) Uani 1 1 d . . .
H15A H -0.3737 0.0311 0.3129 0.119 Uiso 1 1 calc R . .
H15B H -0.3879 0.1327 0.2694 0.119 Uiso 1 1 calc R . .
H15C H -0.3909 0.1159 0.3823 0.119 Uiso 1 1 calc R . .
O3 O 0.39511(13) 0.38440(11) 0.09490(14) 0.0548(5) Uani 1 1 d . . .
O4 O 0.18601(15) 0.43251(14) 0.05952(19) 0.0804(7) Uani 1 1 d . . .
N2 N 0.45310(14) 0.53280(13) 0.12387(14) 0.0454(5) Uani 1 1 d . . .
C16 C 0.54529(18) 0.47310(16) 0.13073(16) 0.0426(5) Uani 1 1 d . . .
C17 C 0.65912(18) 0.49160(17) 0.15137(17) 0.0474(6) Uani 1 1 d . . .
H17 H 0.6850 0.5524 0.1637 0.057 Uiso 1 1 calc R . .
C18 C 0.73186(19) 0.41756(18) 0.15304(18) 0.0500(6) Uani 1 1 d . . .
C19 C 0.6914(2) 0.32707(19) 0.1340(2) 0.0608(7) Uani 1 1 d . . .
H19 H 0.7421 0.2780 0.1351 0.073 Uiso 1 1 calc R . .
C20 C 0.5795(2) 0.30717(19) 0.1136(2) 0.0634(7) Uani 1 1 d . . .
H20 H 0.5532 0.2466 0.1008 0.076 Uiso 1 1 calc R . .
C21 C 0.50928(19) 0.38282(17) 0.11339(18) 0.0472(6) Uani 1 1 d . . .
C22 C 0.36911(18) 0.47710(16) 0.10267(17) 0.0442(5) Uani 1 1 d . . .
C23 C 0.24736(19) 0.49705(17) 0.08600(19) 0.0508(6) Uani 1 1 d . . .
C24 C 0.20313(18) 0.59171(17) 0.10370(18) 0.0468(6) Uani 1 1 d . . .
C25 C 0.2660(2) 0.6708(2) 0.1231(3) 0.0729(9) Uani 1 1 d . . .
H25 H 0.3431 0.6675 0.1263 0.087 Uiso 1 1 calc R . .
C26 C 0.2157(3) 0.7552(2) 0.1378(3) 0.0992(13) Uani 1 1 d . . .
H26 H 0.2594 0.8084 0.1509 0.119 Uiso 1 1 calc R . .
C27 C 0.1029(3) 0.7622(2) 0.1335(3) 0.0865(11) Uani 1 1 d . . .
H27 H 0.0697 0.8197 0.1427 0.104 Uiso 1 1 calc R . .
C28 C 0.0400(2) 0.6844(2) 0.1157(3) 0.0832(10) Uani 1 1 d . . .
H28 H -0.0369 0.6882 0.1146 0.100 Uiso 1 1 calc R . .
C29 C 0.0886(2) 0.5997(2) 0.0992(3) 0.0719(9) Uani 1 1 d . . .
H29 H 0.0440 0.5472 0.0848 0.086 Uiso 1 1 calc R . .
C30 C 0.8561(2) 0.4329(2) 0.1739(2) 0.0708(8) Uani 1 1 d . . .
H30A H 0.8709 0.4981 0.1869 0.106 Uiso 1 1 calc R . .
H30B H 0.8907 0.4137 0.1177 0.106 Uiso 1 1 calc R . .
H30C H 0.8855 0.3965 0.2303 0.106 Uiso 1 1 calc R . .


_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 C7 1.361(3) . ?
O1 C6 1.373(3) . ?
O2 C8 1.209(3) . ?
N1 C7 1.290(3) . ?
N1 C1 1.401(3) . ?
C1 C6 1.374(3) . ?
C1 C2 1.395(3) . ?
C2 C3 1.374(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(4) . ?
C3 C15 1.508(3) . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.491(3) . ?
C8 C9 1.483(3) . ?
C9 C10 1.368(3) . ?
C9 C14 1.390(3) . ?
C10 C11 1.384(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.364(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
O3 C22 1.367(3) . ?
O3 C21 1.373(3) . ?
O4 C23 1.209(3) . ?
N2 C22 1.294(3) . ?
N2 C16 1.398(3) . ?
C16 C21 1.371(3) . ?
C16 C17 1.396(3) . ?
C17 C18 1.374(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(4) . ?
C18 C30 1.510(3) . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(3) . ?
C20 H20 0.9300 . ?
C22 C23 1.490(3) . ?
C23 C24 1.484(3) . ?
C24 C29 1.384(3) . ?
C24 C25 1.368(4) . ?
C25 C26 1.376(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.363(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.350(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.376(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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 O1 C6 103.94(18) . . ?
C7 N1 C1 103.3(2) . . ?
C6 C1 C2 119.4(2) . . ?
C6 C1 N1 109.3(2) . . ?
C2 C1 N1 131.3(2) . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 C15 121.6(3) . . ?
C4 C3 C15 118.6(2) . . ?
C5 C4 C3 122.9(2) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 115.4(3) . . ?
C4 C5 H5 122.3 . . ?
C6 C5 H5 122.3 . . ?
C1 C6 O1 107.4(2) . . ?
C1 C6 C5 124.0(2) . . ?
O1 C6 C5 128.6(2) . . ?
N1 C7 O1 116.0(2) . . ?
N1 C7 C8 130.3(2) . . ?
O1 C7 C8 113.7(2) . . ?
O2 C8 C9 121.2(2) . . ?
O2 C8 C7 117.3(2) . . ?
C9 C8 C7 121.5(2) . . ?
C10 C9 C14 118.2(2) . . ?
C10 C9 C8 125.1(2) . . ?
C14 C9 C8 116.6(2) . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 121.3(3) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C3 C15 H15A 109.5 . . ?
C3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 O3 C21 103.76(17) . . ?
C22 N2 C16 103.80(19) . . ?
C21 C16 C17 119.8(2) . . ?
C21 C16 N2 109.12(19) . . ?
C17 C16 N2 131.1(2) . . ?
C18 C17 C16 118.2(2) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 C30 120.8(2) . . ?
C19 C18 C30 119.2(2) . . ?
C20 C19 C18 122.8(2) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C21 115.5(2) . . ?
C19 C20 H20 122.3 . . ?
C21 C20 H20 122.3 . . ?
C16 C21 O3 107.87(19) . . ?
C16 C21 C20 123.7(2) . . ?
O3 C21 C20 128.4(2) . . ?
N2 C22 O3 115.45(19) . . ?
N2 C22 C23 130.6(2) . . ?
O3 C22 C23 113.95(19) . . ?
O4 C23 C24 121.4(2) . . ?
O4 C23 C22 117.3(2) . . ?
C24 C23 C22 121.3(2) . . ?
C29 C24 C25 118.1(2) . . ?
C29 C24 C23 116.6(2) . . ?
C25 C24 C23 125.4(2) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 120.8(3) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C18 C30 H30A 109.5 . . ?
C18 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C18 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 C6 0.2(3) . . . . ?
C7 N1 C1 C2 179.9(3) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
N1 C1 C2 C3 179.8(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C15 -179.0(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C15 C3 C4 C5 178.6(3) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C2 C1 C6 O1 179.9(2) . . . . ?
N1 C1 C6 O1 -0.3(3) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
N1 C1 C6 C5 -179.6(2) . . . . ?
C7 O1 C6 C1 0.3(3) . . . . ?
C7 O1 C6 C5 179.5(3) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 O1 180.0(2) . . . . ?
C1 N1 C7 O1 0.0(3) . . . . ?
C1 N1 C7 C8 -178.8(3) . . . . ?
C6 O1 C7 N1 -0.2(3) . . . . ?
C6 O1 C7 C8 178.8(2) . . . . ?
N1 C7 C8 O2 -177.1(3) . . . . ?
O1 C7 C8 O2 4.1(4) . . . . ?
N1 C7 C8 C9 4.1(4) . . . . ?
O1 C7 C8 C9 -174.7(2) . . . . ?
O2 C8 C9 C10 163.6(3) . . . . ?
C7 C8 C9 C10 -17.7(4) . . . . ?
O2 C8 C9 C14 -12.5(4) . . . . ?
C7 C8 C9 C14 166.3(3) . . . . ?
C14 C9 C10 C11 0.6(5) . . . . ?
C8 C9 C10 C11 -175.4(3) . . . . ?
C9 C10 C11 C12 -2.9(6) . . . . ?
C10 C11 C12 C13 2.8(6) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C10 C9 C14 C13 1.8(5) . . . . ?
C8 C9 C14 C13 178.1(3) . . . . ?
C12 C13 C14 C9 -1.9(6) . . . . ?
C22 N2 C16 C21 -0.5(3) . . . . ?
C22 N2 C16 C17 179.7(2) . . . . ?
C21 C16 C17 C18 0.3(3) . . . . ?
N2 C16 C17 C18 -179.9(2) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C16 C17 C18 C30 179.4(2) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C30 C18 C19 C20 -179.5(3) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C17 C16 C21 O3 -179.8(2) . . . . ?
N2 C16 C21 O3 0.4(3) . . . . ?
C17 C16 C21 C20 -0.9(4) . . . . ?
N2 C16 C21 C20 179.2(2) . . . . ?
C22 O3 C21 C16 -0.2(3) . . . . ?
C22 O3 C21 C20 -178.9(3) . . . . ?
C19 C20 C21 C16 0.8(4) . . . . ?
C19 C20 C21 O3 179.4(2) . . . . ?
C16 N2 C22 O3 0.4(3) . . . . ?
C16 N2 C22 C23 179.7(2) . . . . ?
C21 O3 C22 N2 -0.1(3) . . . . ?
C21 O3 C22 C23 -179.62(19) . . . . ?
N2 C22 C23 O4 174.5(3) . . . . ?
O3 C22 C23 O4 -6.2(3) . . . . ?
N2 C22 C23 C24 -7.1(4) . . . . ?
O3 C22 C23 C24 172.3(2) . . . . ?
O4 C23 C24 C29 7.0(4) . . . . ?
C22 C23 C24 C29 -171.4(2) . . . . ?
O4 C23 C24 C25 -172.4(3) . . . . ?
C22 C23 C24 C25 9.2(4) . . . . ?
C29 C24 C25 C26 0.2(5) . . . . ?
C23 C24 C25 C26 179.6(3) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C25 C26 C27 C28 0.9(7) . . . . ?
C26 C27 C28 C29 -1.9(6) . . . . ?
C25 C24 C29 C28 -1.3(5) . . . . ?
C23 C24 C29 C28 179.2(3) . . . . ?
C27 C28 C29 C24 2.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.047

_database_code_depnum_ccdc_archive 'CCDC 991635'
