# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 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. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  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 
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and 
#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively. 
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data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 883858'
#TrackingRef 'kno13.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H20 Br N O3'
_chemical_formula_sum            'C19 H20 Br N O3'
_chemical_formula_weight         390.27

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'
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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   8.8228(3)
_cell_length_b                   20.4039(7)
_cell_length_c                   9.9068(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.586(2)
_cell_angle_gamma                90.00
_cell_volume                     1709.21(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4936
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.67

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_T_max  0.9309
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.,2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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_device       'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20882
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         28.48
_reflns_number_total             4197
_reflns_number_gt                2950
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v2, 1-4 (Bruker AXS, 2005-2007)'
_computing_cell_refinement       'APEX2 v2, 1-4 (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_structure_solution    'Sheldrick, G. M. SHELXS-97.1990.'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'
_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^)+(0.0318P)^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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4197
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_restrained_S_all      0.904
_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
C1 C 0.2616(2) -0.10620(10) 0.7593(2) 0.0223(4) Uani 1 1 d . . .
C2 C 0.3165(2) -0.06172(10) 0.6802(2) 0.0250(5) Uani 1 1 d . . .
H2A H 0.4036 -0.0738 0.6471 0.030 Uiso 1 1 calc R . .
C3 C 0.2499(2) 0.00046(10) 0.6464(2) 0.0252(5) Uani 1 1 d . . .
C4 C 0.1201(2) 0.01672(9) 0.6904(2) 0.0229(4) Uani 1 1 d . . .
C4A C 0.0614(2) -0.02642(9) 0.7723(2) 0.0192(4) Uani 1 1 d . . .
C4B C -0.0767(2) -0.02647(10) 0.8244(2) 0.0200(4) Uani 1 1 d . . .
C5 C -0.1992(2) 0.01788(10) 0.8159(2) 0.0244(5) Uani 1 1 d . . .
H5A H -0.2014 0.0586 0.7690 0.029 Uiso 1 1 calc R . .
C6 C -0.3170(2) 0.00212(11) 0.8761(2) 0.0297(5) Uani 1 1 d . . .
H6A H -0.4009 0.0321 0.8704 0.036 Uiso 1 1 calc R . .
C7 C -0.3144(2) -0.05700(11) 0.9450(2) 0.0285(5) Uani 1 1 d . . .
H7A H -0.3972 -0.0669 0.9854 0.034 Uiso 1 1 calc R . .
C8 C -0.1948(2) -0.10187(10) 0.9565(2) 0.0250(5) Uani 1 1 d . . .
H8A H -0.1935 -0.1424 1.0040 0.030 Uiso 1 1 calc R . .
C8A C -0.0764(2) -0.08549(9) 0.8959(2) 0.0197(4) Uani 1 1 d . . .
N9 N 0.05965(19) -0.12215(8) 0.89395(17) 0.0188(4) Uani 1 1 d . . .
C9A C 0.1394(2) -0.08583(9) 0.8132(2) 0.0192(4) Uani 1 1 d . . .
O10 O 0.31283(17) -0.16909(7) 0.78413(15) 0.0273(3) Uani 1 1 d . . .
C11 C 0.4177(3) -0.19306(11) 0.7089(3) 0.0362(6) Uani 1 1 d . . .
H11A H 0.4381 -0.2398 0.7293 0.054 Uiso 1 1 calc R . .
H11B H 0.5176 -0.1688 0.7384 0.054 Uiso 1 1 calc R . .
H11C H 0.3693 -0.1870 0.6076 0.054 Uiso 1 1 calc R . .
C12 C 0.3179(3) 0.04611(11) 0.5589(2) 0.0346(6) Uani 1 1 d . . .
H12A H 0.3326 0.0897 0.6022 0.052 Uiso 1 1 calc R . .
H12B H 0.2452 0.0491 0.4636 0.052 Uiso 1 1 calc R . .
H12C H 0.4202 0.0292 0.5540 0.052 Uiso 1 1 calc R . .
Br13 Br 0.02047(3) 0.098917(10) 0.63833(2) 0.03280(8) Uani 1 1 d . . .
C14 C 0.1262(2) -0.16595(9) 1.0032(2) 0.0203(4) Uani 1 1 d . . .
O15 O 0.04624(17) -0.19980(7) 1.05408(15) 0.0273(3) Uani 1 1 d . . .
O16 O 0.28257(16) -0.16245(6) 1.04141(14) 0.0214(3) Uani 1 1 d . . .
C17 C 0.3760(2) -0.21170(10) 1.1421(2) 0.0244(5) Uani 1 1 d . . .
C18 C 0.3535(3) -0.19984(11) 1.2857(2) 0.0334(5) Uani 1 1 d . . .
H18A H 0.3820 -0.1545 1.3145 0.050 Uiso 1 1 calc R . .
H18B H 0.4213 -0.2298 1.3541 0.050 Uiso 1 1 calc R . .
H18C H 0.2427 -0.2075 1.2816 0.050 Uiso 1 1 calc R . .
C19 C 0.3305(3) -0.27999(10) 1.0873(3) 0.0363(6) Uani 1 1 d . . .
H19A H 0.2240 -0.2900 1.0931 0.055 Uiso 1 1 calc R . .
H19B H 0.4059 -0.3116 1.1441 0.055 Uiso 1 1 calc R . .
H19C H 0.3322 -0.2828 0.9889 0.055 Uiso 1 1 calc R . .
C20 C 0.5436(3) -0.19599(12) 1.1412(2) 0.0372(6) Uani 1 1 d . . .
H20A H 0.5686 -0.1505 1.1714 0.056 Uiso 1 1 calc R . .
H20B H 0.5531 -0.2017 1.0458 0.056 Uiso 1 1 calc R . .
H20C H 0.6174 -0.2256 1.2059 0.056 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
C1 0.0182(10) 0.0263(12) 0.0212(10) -0.0035(9) 0.0035(8) 0.0018(9)
C2 0.0203(11) 0.0318(13) 0.0240(11) -0.0042(9) 0.0079(9) -0.0020(9)
C3 0.0271(12) 0.0278(12) 0.0185(10) -0.0011(9) 0.0030(9) -0.0070(9)
C4 0.0247(11) 0.0202(11) 0.0210(10) -0.0009(8) 0.0017(9) -0.0014(9)
C4A 0.0185(10) 0.0188(10) 0.0172(10) -0.0037(8) 0.0003(8) -0.0003(8)
C4B 0.0171(10) 0.0206(11) 0.0193(10) -0.0060(8) 0.0003(8) -0.0010(8)
C5 0.0231(11) 0.0213(11) 0.0257(11) -0.0026(9) 0.0019(9) 0.0035(9)
C6 0.0208(11) 0.0308(13) 0.0357(13) -0.0101(10) 0.0049(10) 0.0064(10)
C7 0.0205(12) 0.0360(13) 0.0302(12) -0.0058(10) 0.0089(9) 0.0020(10)
C8 0.0207(11) 0.0274(12) 0.0262(11) -0.0035(9) 0.0057(9) -0.0016(10)
C8A 0.0160(10) 0.0217(11) 0.0190(10) -0.0049(8) 0.0014(8) 0.0014(8)
N9 0.0165(9) 0.0191(9) 0.0211(8) 0.0012(7) 0.0058(7) 0.0013(7)
C9A 0.0172(10) 0.0206(11) 0.0180(9) -0.0027(8) 0.0021(8) -0.0025(8)
O10 0.0287(8) 0.0234(8) 0.0344(9) -0.0018(6) 0.0165(7) 0.0063(6)
C11 0.0354(14) 0.0345(13) 0.0452(14) -0.0079(11) 0.0218(12) 0.0088(11)
C12 0.0374(14) 0.0375(14) 0.0319(13) 0.0025(11) 0.0149(11) -0.0068(11)
Br13 0.03761(15) 0.02284(13) 0.03555(13) 0.00640(10) 0.00658(10) 0.00183(11)
C14 0.0230(11) 0.0152(10) 0.0223(10) -0.0036(8) 0.0058(9) 0.0015(8)
O15 0.0259(8) 0.0244(8) 0.0329(8) 0.0058(6) 0.0107(7) -0.0023(7)
O16 0.0181(7) 0.0190(7) 0.0261(8) 0.0032(6) 0.0048(6) 0.0016(6)
C17 0.0239(11) 0.0227(11) 0.0244(11) 0.0041(9) 0.0035(9) 0.0074(9)
C18 0.0356(13) 0.0369(14) 0.0249(12) 0.0041(10) 0.0043(10) 0.0084(11)
C19 0.0441(15) 0.0225(12) 0.0403(14) 0.0006(10) 0.0086(12) 0.0094(11)
C20 0.0273(13) 0.0446(15) 0.0376(13) 0.0110(11) 0.0055(11) 0.0108(11)

_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 O10 1.359(2) . ?
C1 C2 1.374(3) . ?
C1 C9A 1.397(3) . ?
C2 C3 1.398(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.377(3) . ?
C3 C12 1.509(3) . ?
C4 C4A 1.393(3) . ?
C4 Br13 1.895(2) . ?
C4A C9A 1.396(3) . ?
C4A C4B 1.452(3) . ?
C4B C5 1.394(3) . ?
C4B C8A 1.397(3) . ?
C5 C6 1.376(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.377(3) . ?
C7 H7A 0.9500 . ?
C8 C8A 1.386(3) . ?
C8 H8A 0.9500 . ?
C8A N9 1.419(3) . ?
N9 C14 1.397(2) . ?
N9 C9A 1.416(2) . ?
O10 C11 1.430(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 O15 1.196(2) . ?
C14 O16 1.324(2) . ?
O16 C17 1.489(2) . ?
C17 C19 1.508(3) . ?
C17 C18 1.511(3) . ?
C17 C20 1.515(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
O10 C1 C2 125.02(18) . . ?
O10 C1 C9A 117.68(18) . . ?
C2 C1 C9A 117.24(19) . . ?
C1 C2 C3 122.96(19) . . ?
C1 C2 H2A 118.5 . . ?
C3 C2 H2A 118.5 . . ?
C4 C3 C2 118.23(19) . . ?
C4 C3 C12 122.4(2) . . ?
C2 C3 C12 119.3(2) . . ?
C3 C4 C4A 120.87(19) . . ?
C3 C4 Br13 119.34(15) . . ?
C4A C4 Br13 119.78(15) . . ?
C4 C4A C9A 118.90(18) . . ?
C4 C4A C4B 134.14(19) . . ?
C9A C4A C4B 106.86(17) . . ?
C5 C4B C8A 118.63(19) . . ?
C5 C4B C4A 133.87(19) . . ?
C8A C4B C4A 107.50(17) . . ?
C6 C5 C4B 119.4(2) . . ?
C6 C5 H5A 120.3 . . ?
C4B C5 H5A 120.3 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C6 121.7(2) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C8A 117.3(2) . . ?
C7 C8 H8A 121.4 . . ?
C8A C8 H8A 121.4 . . ?
C8 C8A C4B 122.36(18) . . ?
C8 C8A N9 128.58(19) . . ?
C4B C8A N9 109.06(17) . . ?
C14 N9 C9A 127.28(16) . . ?
C14 N9 C8A 119.79(16) . . ?
C9A N9 C8A 106.88(15) . . ?
C4A C9A C1 121.19(18) . . ?
C4A C9A N9 109.59(17) . . ?
C1 C9A N9 128.53(18) . . ?
C1 O10 C11 117.36(17) . . ?
O10 C11 H11A 109.5 . . ?
O10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O15 C14 O16 127.04(19) . . ?
O15 C14 N9 121.84(19) . . ?
O16 C14 N9 111.10(17) . . ?
C14 O16 C17 119.19(15) . . ?
O16 C17 C19 110.04(16) . . ?
O16 C17 C18 109.05(16) . . ?
C19 C17 C18 113.23(18) . . ?
O16 C17 C20 102.01(16) . . ?
C19 C17 C20 110.68(19) . . ?
C18 C17 C20 111.24(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O10 C1 C2 C3 173.71(19) . . . . ?
C9A C1 C2 C3 -3.5(3) . . . . ?
C1 C2 C3 C4 -2.3(3) . . . . ?
C1 C2 C3 C12 -179.96(19) . . . . ?
C2 C3 C4 C4A 3.1(3) . . . . ?
C12 C3 C4 C4A -179.36(19) . . . . ?
C2 C3 C4 Br13 -176.90(15) . . . . ?
C12 C3 C4 Br13 0.7(3) . . . . ?
C3 C4 C4A C9A 2.0(3) . . . . ?
Br13 C4 C4A C9A -178.00(14) . . . . ?
C3 C4 C4A C4B -174.0(2) . . . . ?
Br13 C4 C4A C4B 5.9(3) . . . . ?
C4 C4A C4B C5 -2.7(4) . . . . ?
C9A C4A C4B C5 -179.1(2) . . . . ?
C4 C4A C4B C8A 176.9(2) . . . . ?
C9A C4A C4B C8A 0.5(2) . . . . ?
C8A C4B C5 C6 -0.8(3) . . . . ?
C4A C4B C5 C6 178.8(2) . . . . ?
C4B C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C7 C8 C8A -0.1(3) . . . . ?
C7 C8 C8A C4B -0.6(3) . . . . ?
C7 C8 C8A N9 179.22(19) . . . . ?
C5 C4B C8A C8 1.1(3) . . . . ?
C4A C4B C8A C8 -178.64(18) . . . . ?
C5 C4B C8A N9 -178.78(16) . . . . ?
C4A C4B C8A N9 1.5(2) . . . . ?
C8 C8A N9 C14 -28.2(3) . . . . ?
C4B C8A N9 C14 151.59(17) . . . . ?
C8 C8A N9 C9A 177.22(19) . . . . ?
C4B C8A N9 C9A -3.0(2) . . . . ?
C4 C4A C9A C1 -8.2(3) . . . . ?
C4B C4A C9A C1 168.86(17) . . . . ?
C4 C4A C9A N9 -179.43(17) . . . . ?
C4B C4A C9A N9 -2.4(2) . . . . ?
O10 C1 C9A C4A -168.63(17) . . . . ?
C2 C1 C9A C4A 8.8(3) . . . . ?
O10 C1 C9A N9 0.8(3) . . . . ?
C2 C1 C9A N9 178.26(19) . . . . ?
C14 N9 C9A C4A -148.73(18) . . . . ?
C8A N9 C9A C4A 3.3(2) . . . . ?
C14 N9 C9A C1 40.8(3) . . . . ?
C8A N9 C9A C1 -167.1(2) . . . . ?
C2 C1 O10 C11 -7.8(3) . . . . ?
C9A C1 O10 C11 169.39(18) . . . . ?
C9A N9 C14 O15 -171.28(19) . . . . ?
C8A N9 C14 O15 39.8(3) . . . . ?
C9A N9 C14 O16 10.5(3) . . . . ?
C8A N9 C14 O16 -138.38(17) . . . . ?
O15 C14 O16 C17 10.4(3) . . . . ?
N9 C14 O16 C17 -171.45(15) . . . . ?
C14 O16 C17 C19 55.2(2) . . . . ?
C14 O16 C17 C18 -69.6(2) . . . . ?
C14 O16 C17 C20 172.69(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.48
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.070