# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Zhang Wei'
_publ_contact_author_email       ZHANGWEI6275@LZU.EDU.CN

_publ_section_title              
;
CuI-catalyzed photochemical or thermal reactions of
3-(2-azidobenzylidene)lactams. Application to the
synthesis of fused indoles
;
loop_
_publ_author_name
'Zhang Wei'
'Bing Li'
'Shenci Lu'
'Yuwei Ren'
'Zongjun Shi'

# Attachment 'Cc.cif'

data_cc
_database_code_depnum_ccdc_archive 'CCDC 750269'
#TrackingRef 'Cc.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H16 N2 O3'
_chemical_formula_weight         344.36

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   Cc

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

_cell_length_a                   10.1086(18)
_cell_length_b                   12.6741(18)
_cell_length_c                   14.238(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.962(11)
_cell_angle_gamma                90.00
_cell_volume                     1744.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1957
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      25.86

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9695
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5069
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3372
_reflns_number_gt                2866
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0857P)^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     SHELXL
_refine_ls_extinction_coef       0.0087(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(13)
_refine_ls_number_reflns         3372
_refine_ls_number_parameters     241
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.4036(2) 0.50538(16) 0.19873(16) 0.0424(5) Uani 1 1 d . . .
C2 C 0.2944(2) 0.55798(19) 0.13287(17) 0.0505(5) Uani 1 1 d . . .
H2 H 0.2935 0.5677 0.0679 0.061 Uiso 1 1 calc R . .
C3 C 0.1876(2) 0.5955(2) 0.1655(2) 0.0579(6) Uani 1 1 d . . .
H3 H 0.1142 0.6308 0.1221 0.069 Uiso 1 1 calc R . .
C4 C 0.1884(3) 0.5811(2) 0.2621(2) 0.0637(7) Uani 1 1 d . . .
H4 H 0.1152 0.6075 0.2822 0.076 Uiso 1 1 calc R . .
C5 C 0.2946(3) 0.5286(2) 0.32977(19) 0.0607(6) Uani 1 1 d . . .
H5 H 0.2940 0.5189 0.3944 0.073 Uiso 1 1 calc R . .
C6 C 0.4021(2) 0.49098(18) 0.29644(16) 0.0469(5) Uani 1 1 d . . .
C7 C 0.5978(2) 0.41644(16) 0.28534(15) 0.0421(5) Uani 1 1 d . . .
C8 C 0.5304(2) 0.45809(18) 0.19357(15) 0.0409(5) Uani 1 1 d . . .
C9 C 0.5884(2) 0.45371(18) 0.11490(15) 0.0447(5) Uani 1 1 d . . .
C11 C 0.7868(2) 0.35956(17) 0.22820(15) 0.0423(5) Uani 1 1 d . . .
C12 C 0.7294(2) 0.36654(17) 0.30505(15) 0.0438(5) Uani 1 1 d . . .
C13 C 0.7713(2) 0.38666(19) 0.05344(16) 0.0472(5) Uani 1 1 d . . .
C14 C 0.7152(3) 0.3109(3) -0.01503(18) 0.0669(8) Uani 1 1 d . . .
H14 H 0.6431 0.2688 -0.0083 0.080 Uiso 1 1 calc R . .
C15 C 0.7661(3) 0.2973(3) -0.0937(2) 0.0844(10) Uani 1 1 d . . .
H15 H 0.7284 0.2456 -0.1402 0.101 Uiso 1 1 calc R . .
C16 C 0.8714(3) 0.3590(3) -0.1046(2) 0.0830(10) Uani 1 1 d . . .
H16 H 0.9056 0.3490 -0.1579 0.100 Uiso 1 1 calc R . .
C17 C 0.9268(3) 0.4358(3) -0.0363(2) 0.0747(8) Uani 1 1 d . . .
H17 H 0.9982 0.4782 -0.0436 0.090 Uiso 1 1 calc R . .
C18 C 0.8768(3) 0.4502(2) 0.0430(2) 0.0610(6) Uani 1 1 d . . .
H18 H 0.9139 0.5023 0.0891 0.073 Uiso 1 1 calc R . .
C19 C 0.9230(2) 0.3062(2) 0.23672(18) 0.0568(6) Uani 1 1 d . . .
H19A H 0.9966 0.3567 0.2574 0.085 Uiso 1 1 calc R . .
H19B H 0.9220 0.2776 0.1741 0.085 Uiso 1 1 calc R . .
H19C H 0.9372 0.2503 0.2841 0.085 Uiso 1 1 calc R . .
C20 C 0.8022(2) 0.3221(2) 0.40175(17) 0.0531(6) Uani 1 1 d . . .
C21 C 0.7760(4) 0.2449(4) 0.5468(2) 0.1147(16) Uani 1 1 d . . .
H21 H 0.8580 0.2066 0.5625 0.138 Uiso 1 1 calc R . .
C22 C 0.6966(6) 0.2598(4) 0.6098(3) 0.1276(17) Uani 1 1 d . . .
H22A H 0.6154 0.2990 0.5896 0.153 Uiso 1 1 calc R . .
H22B H 0.7243 0.2307 0.6724 0.153 Uiso 1 1 calc R . .
H1N H 0.557(3) 0.428(2) 0.423(2) 0.062(7) Uiso 1 1 d . . .
N1 N 0.5197(2) 0.43638(18) 0.34687(14) 0.0513(5) Uani 1 1 d . . .
N2 N 0.71715(18) 0.40014(15) 0.13668(12) 0.0439(4) Uani 1 1 d . . .
O1 O 0.53750(18) 0.49163(16) 0.03325(11) 0.0632(5) Uani 1 1 d . . .
O2 O 0.92529(19) 0.31131(18) 0.43573(15) 0.0749(6) Uani 1 1 d . . .
O3 O 0.71547(19) 0.29645(17) 0.45276(13) 0.0714(6) 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 0.0420(11) 0.0465(11) 0.0383(11) -0.0051(9) 0.0112(9) -0.0008(9)
C2 0.0468(12) 0.0571(12) 0.0437(12) -0.0002(10) 0.0070(10) 0.0012(9)
C3 0.0431(13) 0.0658(14) 0.0607(16) 0.0014(12) 0.0086(11) 0.0031(11)
C4 0.0474(14) 0.0781(16) 0.0684(17) -0.0063(13) 0.0215(12) 0.0080(11)
C5 0.0561(15) 0.0813(17) 0.0490(13) -0.0035(12) 0.0223(12) 0.0083(12)
C6 0.0456(12) 0.0575(13) 0.0376(11) -0.0038(9) 0.0120(9) 0.0036(10)
C7 0.0454(11) 0.0508(11) 0.0303(10) -0.0018(9) 0.0115(8) 0.0026(9)
C8 0.0400(11) 0.0497(11) 0.0322(10) -0.0024(8) 0.0093(9) 0.0015(8)
C9 0.0410(11) 0.0575(13) 0.0362(11) 0.0026(9) 0.0123(9) -0.0003(9)
C11 0.0395(11) 0.0470(11) 0.0401(11) -0.0023(9) 0.0111(9) -0.0014(8)
C12 0.0440(11) 0.0497(11) 0.0355(10) -0.0031(9) 0.0080(9) 0.0033(9)
C13 0.0413(11) 0.0645(13) 0.0394(11) 0.0017(10) 0.0175(9) -0.0019(10)
C14 0.0597(15) 0.094(2) 0.0517(15) -0.0162(13) 0.0241(12) -0.0236(14)
C15 0.0735(17) 0.128(3) 0.0587(17) -0.0338(18) 0.0305(14) -0.0248(18)
C16 0.0729(18) 0.131(3) 0.0573(17) -0.0030(18) 0.0389(15) -0.004(2)
C17 0.0616(16) 0.092(2) 0.085(2) 0.0094(17) 0.0439(16) -0.0095(14)
C18 0.0576(14) 0.0665(16) 0.0656(16) -0.0039(13) 0.0286(13) -0.0114(11)
C19 0.0458(13) 0.0701(15) 0.0562(15) -0.0034(11) 0.0178(11) 0.0067(11)
C20 0.0516(14) 0.0647(14) 0.0410(12) -0.0008(10) 0.0101(10) 0.0133(11)
C21 0.112(3) 0.179(4) 0.062(2) 0.063(2) 0.040(2) 0.068(3)
C22 0.197(5) 0.133(3) 0.066(2) 0.034(2) 0.059(3) 0.045(4)
N1 0.0512(11) 0.0712(13) 0.0326(9) -0.0014(8) 0.0138(8) 0.0138(9)
N2 0.0426(10) 0.0546(10) 0.0366(9) -0.0021(8) 0.0148(7) -0.0021(8)
O1 0.0603(10) 0.0930(14) 0.0383(9) 0.0175(8) 0.0175(8) 0.0138(9)
O2 0.0581(11) 0.1032(15) 0.0566(11) 0.0085(10) 0.0061(9) 0.0252(10)
O3 0.0671(11) 0.1002(15) 0.0475(10) 0.0242(10) 0.0178(9) 0.0217(10)

_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 1.392(3) . ?
C1 C6 1.407(3) . ?
C1 C8 1.436(3) . ?
C2 C3 1.377(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9300 . ?
C6 N1 1.382(3) . ?
C7 N1 1.363(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.425(3) . ?
C8 C9 1.409(3) . ?
C9 O1 1.224(3) . ?
C9 N2 1.420(3) . ?
C11 C12 1.383(3) . ?
C11 N2 1.387(3) . ?
C11 C19 1.507(3) . ?
C12 C20 1.471(3) . ?
C13 C14 1.368(3) . ?
C13 C18 1.378(3) . ?
C13 N2 1.454(3) . ?
C14 C15 1.374(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O2 1.204(3) . ?
C20 O3 1.332(3) . ?
C21 C22 1.381(5) . ?
C21 O3 1.454(3) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9300 . ?
C22 H22B 0.9300 . ?
N1 H1N 1.05(3) . ?

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 C6 119.54(19) . . ?
C2 C1 C8 135.2(2) . . ?
C6 C1 C8 105.26(19) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 122.2(2) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 116.8(2) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
N1 C6 C5 129.3(2) . . ?
N1 C6 C1 108.86(19) . . ?
C5 C6 C1 121.8(2) . . ?
N1 C7 C8 108.46(19) . . ?
N1 C7 C12 129.65(19) . . ?
C8 C7 C12 121.8(2) . . ?
C7 C8 C9 121.91(19) . . ?
C7 C8 C1 108.11(18) . . ?
C9 C8 C1 129.94(19) . . ?
O1 C9 C8 125.6(2) . . ?
O1 C9 N2 120.00(19) . . ?
C8 C9 N2 114.39(18) . . ?
C12 C11 N2 120.29(18) . . ?
C12 C11 C19 123.3(2) . . ?
N2 C11 C19 116.35(18) . . ?
C11 C12 C7 117.11(18) . . ?
C11 C12 C20 120.3(2) . . ?
C7 C12 C20 122.5(2) . . ?
C14 C13 C18 120.4(2) . . ?
C14 C13 N2 119.13(19) . . ?
C18 C13 N2 120.5(2) . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.5(3) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 O3 121.4(2) . . ?
O2 C20 C12 126.6(2) . . ?
O3 C20 C12 112.0(2) . . ?
C22 C21 O3 111.6(3) . . ?
C22 C21 H21 124.2 . . ?
O3 C21 H21 124.2 . . ?
C21 C22 H22A 120.0 . . ?
C21 C22 H22B 120.0 . . ?
H22A C22 H22B 120.0 . . ?
C7 N1 C6 109.30(18) . . ?
C7 N1 H1N 123.2(16) . . ?
C6 N1 H1N 125.7(16) . . ?
C11 N2 C9 124.37(17) . . ?
C11 N2 C13 120.92(17) . . ?
C9 N2 C13 114.68(17) . . ?
C20 O3 C21 116.4(2) . . ?

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
C6 C1 C2 C3 0.5(3) . . . . ?
C8 C1 C2 C3 -178.7(2) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 N1 -179.9(2) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C2 C1 C6 N1 179.5(2) . . . . ?
C8 C1 C6 N1 -1.1(2) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C8 C1 C6 C5 179.0(2) . . . . ?
N1 C7 C8 C9 177.4(2) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
N1 C7 C8 C1 -0.5(3) . . . . ?
C12 C7 C8 C1 -178.15(19) . . . . ?
C2 C1 C8 C7 -179.7(2) . . . . ?
C6 C1 C8 C7 1.0(2) . . . . ?
C2 C1 C8 C9 2.6(4) . . . . ?
C6 C1 C8 C9 -176.7(2) . . . . ?
C7 C8 C9 O1 -177.4(2) . . . . ?
C1 C8 C9 O1 0.0(4) . . . . ?
C7 C8 C9 N2 2.3(3) . . . . ?
C1 C8 C9 N2 179.7(2) . . . . ?
N2 C11 C12 C7 0.1(3) . . . . ?
C19 C11 C12 C7 -178.1(2) . . . . ?
N2 C11 C12 C20 179.1(2) . . . . ?
C19 C11 C12 C20 1.0(3) . . . . ?
N1 C7 C12 C11 -178.2(2) . . . . ?
C8 C7 C12 C11 -1.0(3) . . . . ?
N1 C7 C12 C20 2.8(4) . . . . ?
C8 C7 C12 C20 179.9(2) . . . . ?
C18 C13 C14 C15 1.0(4) . . . . ?
N2 C13 C14 C15 -179.8(3) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C14 C13 C18 C17 -0.9(4) . . . . ?
N2 C13 C18 C17 179.8(2) . . . . ?
C11 C12 C20 O2 27.7(4) . . . . ?
C7 C12 C20 O2 -153.4(3) . . . . ?
C11 C12 C20 O3 -154.4(2) . . . . ?
C7 C12 C20 O3 24.6(3) . . . . ?
C8 C7 N1 C6 -0.2(3) . . . . ?
C12 C7 N1 C6 177.2(2) . . . . ?
C5 C6 N1 C7 -179.3(3) . . . . ?
C1 C6 N1 C7 0.9(2) . . . . ?
C12 C11 N2 C9 2.3(3) . . . . ?
C19 C11 N2 C9 -179.4(2) . . . . ?
C12 C11 N2 C13 -175.5(2) . . . . ?
C19 C11 N2 C13 2.8(3) . . . . ?
O1 C9 N2 C11 176.3(2) . . . . ?
C8 C9 N2 C11 -3.4(3) . . . . ?
O1 C9 N2 C13 -5.7(3) . . . . ?
C8 C9 N2 C13 174.51(19) . . . . ?
C14 C13 N2 C11 101.6(3) . . . . ?
C18 C13 N2 C11 -79.2(3) . . . . ?
C14 C13 N2 C9 -76.4(3) . . . . ?
C18 C13 N2 C9 102.8(3) . . . . ?
O2 C20 O3 C21 -6.1(4) . . . . ?
C12 C20 O3 C21 175.8(3) . . . . ?
C22 C21 O3 C20 155.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.033