# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013

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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
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data_100929_clz_100929
#TrackingRef '14203_web_deposit_cif_file_0_LingzhuChen_1348543895.100929_CLZ_100929.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 Br N O5'
_chemical_formula_sum            'C22 H16 Br N O5'
_chemical_formula_weight         454.27

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'
Br Br -0.2901 2.4595 '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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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'
'-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                   18.9332(7)
_cell_length_b                   7.6655(2)
_cell_length_c                   27.1733(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.302(3)
_cell_angle_gamma                90.00
_cell_volume                     3943.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4981
_cell_measurement_theta_min      2.8610
_cell_measurement_theta_max      29.2769

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_type   multi-scan'
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13830
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         25.34
_reflns_number_total             3605
_reflns_number_gt                2774
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0373P)^2^+4.9078P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3605
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.007
_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 0.25946(2) -0.09515(5) -0.062164(13) 0.07302(16) Uani 1 1 d . . .
O1 O -0.04191(10) 0.3191(2) 0.00644(6) 0.0428(5) Uani 1 1 d . . .
O2 O -0.04548(11) 0.0920(2) 0.16950(6) 0.0468(5) Uani 1 1 d . . .
O3 O -0.08717(14) 0.0934(3) 0.24661(8) 0.0693(7) Uani 1 1 d . . .
O4 O 0.19694(13) 1.0298(3) 0.15401(9) 0.0684(7) Uani 1 1 d . . .
O5 O 0.24146(13) 0.8915(3) 0.21540(9) 0.0683(6) Uani 1 1 d . . .
N1 N 0.20191(13) 0.9018(3) 0.18041(9) 0.0463(6) Uani 1 1 d . . .
C1 C 0.06606(16) 0.1245(3) -0.03281(9) 0.0398(6) Uani 1 1 d . . .
H1 H 0.0234 0.1369 -0.0496 0.048 Uiso 1 1 calc R . .
C2 C 0.12164(17) 0.0422(3) -0.05566(9) 0.0450(7) Uani 1 1 d . . .
H2 H 0.1170 0.0015 -0.0878 0.054 Uiso 1 1 calc R . .
C3 C 0.18381(16) 0.0212(4) -0.03039(10) 0.0457(7) Uani 1 1 d . . .
C4 C 0.19220(16) 0.0828(4) 0.01696(10) 0.0527(8) Uani 1 1 d . . .
H4 H 0.2348 0.0677 0.0337 0.063 Uiso 1 1 calc R . .
C5 C 0.13634(15) 0.1674(4) 0.03918(9) 0.0435(7) Uani 1 1 d . . .
H5 H 0.1418 0.2102 0.0710 0.052 Uiso 1 1 calc R . .
C6 C 0.07239(14) 0.1896(3) 0.01489(8) 0.0328(6) Uani 1 1 d . . .
C7 C 0.01229(14) 0.2732(3) 0.03814(9) 0.0328(6) Uani 1 1 d . . .
C8 C -0.00628(14) 0.3149(3) 0.08498(8) 0.0314(6) Uani 1 1 d . . .
C9 C -0.07541(15) 0.3897(3) 0.08228(10) 0.0390(6) Uani 1 1 d . . .
C10 C -0.09395(16) 0.3893(3) 0.03427(11) 0.0465(7) Uani 1 1 d . . .
H10 H -0.1366 0.4315 0.0219 0.056 Uiso 1 1 calc R . .
C11 C -0.11288(16) 0.4388(3) 0.12643(11) 0.0482(7) Uani 1 1 d . . .
H11 H -0.1539 0.5052 0.1243 0.058 Uiso 1 1 calc R . .
C12 C -0.08830(16) 0.3884(3) 0.16995(11) 0.0482(8) Uani 1 1 d . . .
H12 H -0.1115 0.4239 0.1983 0.058 Uiso 1 1 calc R . .
C13 C -0.02407(15) 0.2755(3) 0.17449(9) 0.0378(6) Uani 1 1 d . . .
H13 H -0.0019 0.2938 0.2067 0.045 Uiso 1 1 calc R . .
C14 C 0.03089(13) 0.3023(3) 0.13376(8) 0.0308(6) Uani 1 1 d . . .
H14 H 0.0619 0.1999 0.1331 0.037 Uiso 1 1 calc R . .
C15 C 0.07588(13) 0.4625(3) 0.14572(8) 0.0293(5) Uani 1 1 d . . .
C16 C 0.06544(15) 0.6199(3) 0.12158(9) 0.0389(6) Uani 1 1 d . . .
H16 H 0.0307 0.6286 0.0974 0.047 Uiso 1 1 calc R . .
C17 C 0.10617(15) 0.7642(3) 0.13321(10) 0.0406(6) Uani 1 1 d . . .
H17 H 0.0991 0.8697 0.1170 0.049 Uiso 1 1 calc R . .
C18 C 0.15711(14) 0.7493(3) 0.16892(9) 0.0348(6) Uani 1 1 d . . .
C19 C 0.16904(15) 0.5951(3) 0.19343(9) 0.0400(6) Uani 1 1 d . . .
H19 H 0.2039 0.5873 0.2175 0.048 Uiso 1 1 calc R . .
C20 C 0.12804(15) 0.4522(3) 0.18147(9) 0.0378(6) Uani 1 1 d . . .
H20 H 0.1356 0.3470 0.1977 0.045 Uiso 1 1 calc R . .
C21 C -0.07662(19) 0.0189(4) 0.20877(11) 0.0589(9) Uani 1 1 d . . .
C22 C -0.0955(3) -0.1657(4) 0.19790(15) 0.1113(19) Uani 1 1 d . . .
H22A H -0.0810 -0.1945 0.1651 0.167 Uiso 1 1 calc R . .
H22B H -0.1457 -0.1805 0.2007 0.167 Uiso 1 1 calc R . .
H22C H -0.0720 -0.2412 0.2209 0.167 Uiso 1 1 calc R . .

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
Br1 0.0558(3) 0.1068(3) 0.0566(2) -0.02805(19) 0.01363(17) 0.0053(2)
O1 0.0478(12) 0.0450(10) 0.0354(10) 0.0019(8) -0.0123(9) 0.0001(9)
O2 0.0768(15) 0.0307(9) 0.0332(10) -0.0059(7) 0.0164(9) -0.0164(9)
O3 0.108(2) 0.0567(13) 0.0437(12) -0.0138(10) 0.0343(12) -0.0273(12)
O4 0.0802(18) 0.0460(12) 0.0790(16) 0.0066(12) -0.0103(13) -0.0217(12)
O5 0.0631(16) 0.0699(15) 0.0717(15) -0.0090(12) -0.0243(13) -0.0165(12)
N1 0.0409(15) 0.0499(15) 0.0481(14) -0.0105(12) -0.0003(12) -0.0071(11)
C1 0.0532(19) 0.0367(14) 0.0296(13) 0.0005(11) -0.0093(12) -0.0018(12)
C2 0.066(2) 0.0430(15) 0.0262(13) -0.0064(11) 0.0007(14) -0.0066(14)
C3 0.050(2) 0.0545(17) 0.0329(14) -0.0075(12) 0.0078(13) -0.0041(14)
C4 0.0366(17) 0.083(2) 0.0379(16) -0.0113(14) -0.0015(13) 0.0013(15)
C5 0.0438(18) 0.0616(17) 0.0252(13) -0.0080(12) 0.0002(12) -0.0054(14)
C6 0.0421(17) 0.0301(12) 0.0263(12) 0.0025(10) -0.0013(11) -0.0078(11)
C7 0.0396(16) 0.0292(12) 0.0295(13) 0.0036(10) -0.0065(11) -0.0043(11)
C8 0.0387(16) 0.0241(11) 0.0312(13) 0.0006(10) -0.0015(11) -0.0047(11)
C9 0.0383(17) 0.0302(13) 0.0484(16) -0.0026(11) -0.0026(13) -0.0025(11)
C10 0.0401(18) 0.0423(15) 0.0571(19) -0.0007(13) -0.0108(14) 0.0037(13)
C11 0.0407(18) 0.0410(15) 0.063(2) -0.0084(13) 0.0068(15) 0.0016(13)
C12 0.054(2) 0.0389(15) 0.0514(18) -0.0136(13) 0.0199(15) -0.0065(13)
C13 0.0542(18) 0.0270(13) 0.0324(13) -0.0047(10) 0.0081(12) -0.0101(12)
C14 0.0390(16) 0.0267(12) 0.0267(12) -0.0014(9) 0.0015(11) 0.0001(10)
C15 0.0353(15) 0.0294(12) 0.0233(12) -0.0009(9) 0.0046(10) 0.0014(10)
C16 0.0439(17) 0.0357(14) 0.0371(14) 0.0051(11) -0.0133(12) -0.0018(12)
C17 0.0450(17) 0.0317(13) 0.0450(15) 0.0059(11) -0.0075(13) -0.0011(12)
C18 0.0355(16) 0.0360(13) 0.0329(13) -0.0072(10) 0.0026(11) -0.0054(11)
C19 0.0433(17) 0.0478(16) 0.0288(13) -0.0013(11) -0.0090(12) 0.0005(13)
C20 0.0488(18) 0.0344(14) 0.0302(13) 0.0067(10) -0.0050(12) 0.0014(12)
C21 0.087(3) 0.0431(16) 0.0473(18) -0.0062(14) 0.0222(17) -0.0216(16)
C22 0.204(5) 0.049(2) 0.082(3) -0.0130(19) 0.066(3) -0.053(3)

_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 1.899(3) . ?
O1 C10 1.357(3) . ?
O1 C7 1.382(3) . ?
O2 C21 1.344(3) . ?
O2 C13 1.470(3) . ?
O3 C21 1.194(3) . ?
O4 N1 1.219(3) . ?
O5 N1 1.210(3) . ?
N1 C18 1.477(3) . ?
C1 C2 1.378(4) . ?
C1 C6 1.393(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(4) . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.454(4) . ?
C7 C8 1.360(3) . ?
C8 C9 1.431(4) . ?
C8 C14 1.500(3) . ?
C9 C10 1.349(4) . ?
C9 C11 1.447(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.326(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.497(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.537(3) . ?
C13 H13 0.9800 . ?
C14 C15 1.529(3) . ?
C14 H14 0.9800 . ?
C15 C20 1.384(4) . ?
C15 C16 1.387(3) . ?
C16 C17 1.384(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(4) . ?
C19 C20 1.381(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.489(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
C10 O1 C7 107.0(2) . . ?
C21 O2 C13 116.58(19) . . ?
O5 N1 O4 124.1(2) . . ?
O5 N1 C18 117.8(2) . . ?
O4 N1 C18 118.1(2) . . ?
C2 C1 C6 121.4(3) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 Br1 118.4(2) . . ?
C4 C3 Br1 120.1(2) . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C7 122.1(2) . . ?
C1 C6 C7 119.9(2) . . ?
C8 C7 O1 109.2(2) . . ?
C8 C7 C6 135.8(2) . . ?
O1 C7 C6 114.9(2) . . ?
C7 C8 C9 106.7(2) . . ?
C7 C8 C14 133.5(2) . . ?
C9 C8 C14 119.7(2) . . ?
C10 C9 C8 106.4(2) . . ?
C10 C9 C11 132.6(3) . . ?
C8 C9 C11 120.9(2) . . ?
C9 C10 O1 110.7(2) . . ?
C9 C10 H10 124.6 . . ?
O1 C10 H10 124.6 . . ?
C12 C11 C9 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C9 C11 H11 120.3 . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
O2 C13 C12 108.8(2) . . ?
O2 C13 C14 104.40(18) . . ?
C12 C13 C14 114.6(2) . . ?
O2 C13 H13 109.6 . . ?
C12 C13 H13 109.6 . . ?
C14 C13 H13 109.6 . . ?
C8 C14 C15 113.22(19) . . ?
C8 C14 C13 109.2(2) . . ?
C15 C14 C13 109.43(18) . . ?
C8 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
C13 C14 H14 108.3 . . ?
C20 C15 C16 118.8(2) . . ?
C20 C15 C14 119.9(2) . . ?
C16 C15 C14 121.4(2) . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.9(2) . . ?
C17 C18 N1 119.0(2) . . ?
C19 C18 N1 119.0(2) . . ?
C18 C19 C20 118.5(2) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C15 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
O3 C21 O2 124.1(3) . . ?
O3 C21 C22 125.7(3) . . ?
O2 C21 C22 110.2(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C6 C1 C2 C3 1.3(4) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C1 C2 C3 Br1 179.2(2) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
Br1 C3 C4 C5 179.8(2) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C6 C7 178.0(3) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
C2 C1 C6 C7 -179.0(2) . . . . ?
C10 O1 C7 C8 0.0(3) . . . . ?
C10 O1 C7 C6 178.0(2) . . . . ?
C5 C6 C7 C8 -15.9(4) . . . . ?
C1 C6 C7 C8 162.3(3) . . . . ?
C5 C6 C7 O1 166.7(2) . . . . ?
C1 C6 C7 O1 -15.1(3) . . . . ?
O1 C7 C8 C9 0.2(3) . . . . ?
C6 C7 C8 C9 -177.3(3) . . . . ?
O1 C7 C8 C14 -177.5(2) . . . . ?
C6 C7 C8 C14 5.0(5) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C14 C8 C9 C10 177.8(2) . . . . ?
C7 C8 C9 C11 176.1(2) . . . . ?
C14 C8 C9 C11 -5.8(3) . . . . ?
C8 C9 C10 O1 0.3(3) . . . . ?
C11 C9 C10 O1 -175.5(3) . . . . ?
C7 O1 C10 C9 -0.2(3) . . . . ?
C10 C9 C11 C12 164.2(3) . . . . ?
C8 C9 C11 C12 -11.1(4) . . . . ?
C9 C11 C12 C13 -2.5(4) . . . . ?
C21 O2 C13 C12 -76.5(3) . . . . ?
C21 O2 C13 C14 160.7(3) . . . . ?
C11 C12 C13 O2 -85.2(3) . . . . ?
C11 C12 C13 C14 31.2(4) . . . . ?
C7 C8 C14 C15 87.4(3) . . . . ?
C9 C8 C14 C15 -90.1(3) . . . . ?
C7 C8 C14 C13 -150.4(3) . . . . ?
C9 C8 C14 C13 32.0(3) . . . . ?
O2 C13 C14 C8 75.5(2) . . . . ?
C12 C13 C14 C8 -43.4(3) . . . . ?
O2 C13 C14 C15 -160.1(2) . . . . ?
C12 C13 C14 C15 81.0(3) . . . . ?
C8 C14 C15 C20 -161.8(2) . . . . ?
C13 C14 C15 C20 76.2(3) . . . . ?
C8 C14 C15 C16 18.5(3) . . . . ?
C13 C14 C15 C16 -103.5(3) . . . . ?
C20 C15 C16 C17 -0.3(4) . . . . ?
C14 C15 C16 C17 179.4(2) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C16 C17 C18 N1 178.3(2) . . . . ?
O5 N1 C18 C17 172.5(3) . . . . ?
O4 N1 C18 C17 -7.7(4) . . . . ?
O5 N1 C18 C19 -9.3(4) . . . . ?
O4 N1 C18 C19 170.5(3) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
N1 C18 C19 C20 -178.3(2) . . . . ?
C18 C19 C20 C15 -0.1(4) . . . . ?
C16 C15 C20 C19 0.4(4) . . . . ?
C14 C15 C20 C19 -179.3(2) . . . . ?
C13 O2 C21 O3 -0.4(5) . . . . ?
C13 O2 C21 C22 179.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.048


_database_code_depnum_ccdc_archive 'CCDC 902935'