# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Rafael Leon'
_publ_contact_author_email       rl389@hermes.cam.ac.uk
loop_
_publ_author_name
M.Gaunt
R.Leon
A.Jawalekar
T.Redert

data_mg0906
_database_code_depnum_ccdc_archive 'CCDC 808822'
#TrackingRef 'mg0906.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H16 I N O3'
_chemical_formula_sum            'C19 H16 I N O3'
_chemical_formula_weight         433.23
_chemical_absolute_configuration 
;
Flack parameter -0.038(16).
;

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   7.0652(1)
_cell_length_b                   11.0639(2)
_cell_length_c                   22.7750(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1780.29(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
The absolute configuration was determined reliably. For the racemic
(+-) form, see MG0905.
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_reflns_number            9602
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3890
_reflns_number_gt                3770
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  '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^)+(0.0172P)^2^+0.4379P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.038(16)
_refine_ls_number_reflns         3890
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.002
_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
I1 I 0.52647(3) 0.553831(13) 0.137660(7) 0.03419(6) Uani 1 1 d . . .
N1 N 0.3319(3) 0.88441(19) 0.06631(10) 0.0298(5) Uani 1 1 d . . .
O1 O 0.2341(3) 0.69271(18) 0.04086(10) 0.0438(5) Uani 1 1 d . . .
O2 O 0.6458(4) 1.2361(2) -0.04810(12) 0.0631(7) Uani 1 1 d . . .
O3 O 0.6499(4) 1.29070(16) 0.14526(11) 0.0531(6) Uani 1 1 d . . .
C1 C 0.5665(3) 0.8309(2) 0.13303(11) 0.0250(5) Uani 1 1 d . . .
C2 C 0.4803(4) 0.7321(2) 0.11336(11) 0.0279(5) Uani 1 1 d . . .
C3 C 0.3337(4) 0.7618(2) 0.06899(12) 0.0317(6) Uani 1 1 d . . .
C4 C 0.2303(4) 0.9547(3) 0.02250(14) 0.0380(6) Uani 1 1 d . . .
H4A H 0.1532 1.0176 0.0420 0.046 Uiso 1 1 calc R . .
H4B H 0.1444 0.9014 0.0000 0.046 Uiso 1 1 calc R . .
C5 C 0.3715(5) 1.0129(3) -0.01839(14) 0.0379(7) Uani 1 1 d . . .
H5A H 0.3042 1.0659 -0.0465 0.046 Uiso 1 1 calc R . .
H5B H 0.4385 0.9497 -0.0410 0.046 Uiso 1 1 calc R . .
C6 C 0.5154(4) 1.0877(2) 0.01667(11) 0.0299(5) Uani 1 1 d . . .
H6 H 0.4475 1.1565 0.0358 0.036 Uiso 1 1 calc R . .
C6A C 0.6177(4) 1.0135(2) 0.06466(11) 0.0259(5) Uani 1 1 d . . .
H6A H 0.7058 0.9552 0.0452 0.031 Uiso 1 1 calc R . .
C7 C 0.7341(4) 1.1002(2) 0.10262(13) 0.0314(6) Uani 1 1 d . . .
H7A H 0.8144 1.0529 0.1298 0.038 Uiso 1 1 calc R . .
H7B H 0.8186 1.1485 0.0771 0.038 Uiso 1 1 calc R . .
C8 C 0.6094(4) 1.1842(2) 0.13756(14) 0.0361(6) Uani 1 1 d . . .
C9 C 0.4368(5) 1.1318(2) 0.16206(13) 0.0397(7) Uani 1 1 d . . .
H9 H 0.3638 1.1781 0.1889 0.048 Uiso 1 1 calc R . .
C10 C 0.3789(4) 1.0208(2) 0.14779(12) 0.0316(6) Uani 1 1 d . . .
H10 H 0.2695 0.9898 0.1669 0.038 Uiso 1 1 calc R . .
C10A C 0.4766(3) 0.94140(19) 0.10312(10) 0.0253(5) Uani 1 1 d . . .
C11 C 0.6559(5) 1.1379(3) -0.02609(14) 0.0437(7) Uani 1 1 d . . .
H11 H 0.7605 1.0884 -0.0365 0.052 Uiso 1 1 calc R . .
C1' C 0.7279(4) 0.8366(2) 0.17439(11) 0.0268(5) Uani 1 1 d . . .
C2' C 0.7163(5) 0.8961(3) 0.22814(13) 0.0369(6) Uani 1 1 d . . .
H2' H 0.6030 0.9369 0.2387 0.044 Uiso 1 1 calc R . .
C3' C 0.8683(5) 0.8961(3) 0.26623(14) 0.0486(8) Uani 1 1 d . . .
H3' H 0.8596 0.9378 0.3026 0.058 Uiso 1 1 calc R . .
C4' C 1.0325(5) 0.8361(3) 0.25180(14) 0.0506(8) Uani 1 1 d . . .
H4' H 1.1368 0.8363 0.2781 0.061 Uiso 1 1 calc R . .
C5' C 1.0452(5) 0.7757(3) 0.19911(16) 0.0484(8) Uani 1 1 d . . .
H5' H 1.1579 0.7333 0.1895 0.058 Uiso 1 1 calc R . .
C6' C 0.8951(4) 0.7764(2) 0.15995(13) 0.0362(6) Uani 1 1 d . . .
H6' H 0.9059 0.7358 0.1233 0.043 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
I1 0.04966(10) 0.01688(8) 0.03604(9) 0.00227(6) 0.00973(7) 0.00026(7)
N1 0.0323(12) 0.0205(10) 0.0366(12) 0.0011(9) -0.0072(10) -0.0049(9)
O1 0.0501(13) 0.0281(10) 0.0533(13) -0.0066(10) -0.0096(10) -0.0115(10)
O2 0.0628(16) 0.0489(14) 0.0776(17) 0.0311(13) -0.0142(14) -0.0209(13)
O3 0.0754(16) 0.0180(9) 0.0659(15) -0.0073(9) -0.0273(15) 0.0000(9)
C1 0.0309(12) 0.0175(11) 0.0265(11) -0.0001(9) 0.0025(11) 0.0023(9)
C2 0.0367(13) 0.0183(11) 0.0287(11) -0.0004(9) 0.0026(11) 0.0004(11)
C3 0.0358(14) 0.0211(12) 0.0383(15) -0.0031(11) 0.0034(12) -0.0078(11)
C4 0.0360(14) 0.0314(14) 0.0465(16) 0.0034(13) -0.0157(13) -0.0051(13)
C5 0.0450(17) 0.0298(14) 0.0389(15) 0.0006(11) -0.0150(14) -0.0039(12)
C6 0.0343(13) 0.0209(11) 0.0345(12) 0.0020(9) -0.0043(11) -0.0001(10)
C6A 0.0267(12) 0.0176(11) 0.0334(13) -0.0009(9) -0.0022(10) -0.0003(9)
C7 0.0297(13) 0.0214(12) 0.0430(15) 0.0028(11) -0.0090(12) -0.0029(10)
C8 0.0490(16) 0.0178(12) 0.0414(14) -0.0033(12) -0.0176(15) 0.0017(11)
C9 0.0493(18) 0.0271(14) 0.0426(15) -0.0087(11) -0.0027(14) 0.0125(13)
C10 0.0322(13) 0.0254(13) 0.0371(15) -0.0032(10) 0.0027(12) 0.0072(10)
C10A 0.0289(11) 0.0161(10) 0.0308(12) -0.0029(9) -0.0038(9) 0.0009(12)
C11 0.0436(17) 0.0415(17) 0.0461(17) 0.0099(14) -0.0077(14) -0.0072(14)
C1' 0.0304(13) 0.0198(12) 0.0301(12) 0.0045(10) 0.0034(11) 0.0012(10)
C2' 0.0409(16) 0.0387(15) 0.0312(14) -0.0028(12) -0.0027(12) 0.0068(13)
C3' 0.054(2) 0.058(2) 0.0340(16) 0.0014(14) -0.0116(15) 0.0042(16)
C4' 0.0424(17) 0.0603(19) 0.0490(17) 0.0131(15) -0.0157(16) -0.0003(17)
C5' 0.0319(15) 0.0514(18) 0.0620(19) 0.0099(15) 0.0039(16) 0.0059(15)
C6' 0.0341(14) 0.0324(15) 0.0423(15) 0.0020(12) 0.0046(13) 0.0045(12)

_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
I1 C2 2.074(2) . ?
N1 C3 1.358(3) . ?
N1 C4 1.454(3) . ?
N1 C10A 1.465(3) . ?
O1 C3 1.221(3) . ?
O2 C11 1.199(4) . ?
O3 C8 1.226(3) . ?
C1 C2 1.329(3) . ?
C1 C1' 1.480(3) . ?
C1 C10A 1.537(3) . ?
C2 C3 1.484(4) . ?
C4 C5 1.509(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.535(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.498(4) . ?
C6 C6A 1.547(3) . ?
C6 H6 1.0000 . ?
C6A C7 1.532(4) . ?
C6A C10A 1.548(3) . ?
C6A H6A 1.0000 . ?
C7 C8 1.507(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.461(4) . ?
C9 C10 1.335(4) . ?
C9 H9 0.9500 . ?
C10 C10A 1.511(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C1' C2' 1.392(4) . ?
C1' C6' 1.395(4) . ?
C2' C3' 1.381(4) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.377(5) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.376(5) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.386(4) . ?
C5' H5' 0.9500 . ?
C6' H6' 0.9500 . ?

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
C3 N1 C4 124.7(2) . . ?
C3 N1 C10A 113.4(2) . . ?
C4 N1 C10A 120.5(2) . . ?
C2 C1 C1' 127.1(2) . . ?
C2 C1 C10A 108.4(2) . . ?
C1' C1 C10A 124.5(2) . . ?
C1 C2 C3 111.5(2) . . ?
C1 C2 I1 128.3(2) . . ?
C3 C2 I1 120.13(17) . . ?
O1 C3 N1 126.6(3) . . ?
O1 C3 C2 128.4(2) . . ?
N1 C3 C2 105.0(2) . . ?
N1 C4 C5 109.0(2) . . ?
N1 C4 H4A 109.9 . . ?
C5 C4 H4A 109.9 . . ?
N1 C4 H4B 109.9 . . ?
C5 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C4 C5 C6 110.3(2) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C11 C6 C5 107.5(2) . . ?
C11 C6 C6A 110.3(2) . . ?
C5 C6 C6A 113.0(2) . . ?
C11 C6 H6 108.7 . . ?
C5 C6 H6 108.7 . . ?
C6A C6 H6 108.7 . . ?
C7 C6A C6 108.5(2) . . ?
C7 C6A C10A 110.4(2) . . ?
C6 C6A C10A 111.9(2) . . ?
C7 C6A H6A 108.7 . . ?
C6 C6A H6A 108.7 . . ?
C10A C6A H6A 108.7 . . ?
C8 C7 C6A 111.7(2) . . ?
C8 C7 H7A 109.3 . . ?
C6A C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6A C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
O3 C8 C9 121.4(3) . . ?
O3 C8 C7 122.1(3) . . ?
C9 C8 C7 116.4(2) . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C10A 123.9(3) . . ?
C9 C10 H10 118.0 . . ?
C10A C10 H10 118.0 . . ?
N1 C10A C10 108.4(2) . . ?
N1 C10A C1 101.51(17) . . ?
C10 C10A C1 110.7(2) . . ?
N1 C10A C6A 110.3(2) . . ?
C10 C10A C6A 112.1(2) . . ?
C1 C10A C6A 113.2(2) . . ?
O2 C11 C6 124.6(3) . . ?
O2 C11 H11 117.7 . . ?
C6 C11 H11 117.7 . . ?
C2' C1' C6' 118.9(3) . . ?
C2' C1' C1 122.3(2) . . ?
C6' C1' C1 118.8(2) . . ?
C3' C2' C1' 120.4(3) . . ?
C3' C2' H2' 119.8 . . ?
C1' C2' H2' 119.8 . . ?
C4' C3' C2' 120.4(3) . . ?
C4' C3' H3' 119.8 . . ?
C2' C3' H3' 119.8 . . ?
C5' C4' C3' 119.8(3) . . ?
C5' C4' H4' 120.1 . . ?
C3' C4' H4' 120.1 . . ?
C4' C5' C6' 120.6(3) . . ?
C4' C5' H5' 119.7 . . ?
C6' C5' H5' 119.7 . . ?
C5' C6' C1' 119.9(3) . . ?
C5' C6' H6' 120.0 . . ?
C1' C6' H6' 120.0 . . ?

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
C1' C1 C2 C3 -175.7(2) . . . . ?
C10A C1 C2 C3 1.5(3) . . . . ?
C1' C1 C2 I1 4.9(4) . . . . ?
C10A C1 C2 I1 -177.85(18) . . . . ?
C4 N1 C3 O1 -10.1(5) . . . . ?
C10A N1 C3 O1 -176.6(3) . . . . ?
C4 N1 C3 C2 170.3(2) . . . . ?
C10A N1 C3 C2 3.8(3) . . . . ?
C1 C2 C3 O1 177.1(3) . . . . ?
I1 C2 C3 O1 -3.5(4) . . . . ?
C1 C2 C3 N1 -3.3(3) . . . . ?
I1 C2 C3 N1 176.12(18) . . . . ?
C3 N1 C4 C5 -109.8(3) . . . . ?
C10A N1 C4 C5 55.9(3) . . . . ?
N1 C4 C5 C6 -55.0(3) . . . . ?
C4 C5 C6 C11 177.3(3) . . . . ?
C4 C5 C6 C6A 55.4(3) . . . . ?
C11 C6 C6A C7 68.1(3) . . . . ?
C5 C6 C6A C7 -171.5(2) . . . . ?
C11 C6 C6A C10A -169.8(2) . . . . ?
C5 C6 C6A C10A -49.5(3) . . . . ?
C6 C6A C7 C8 67.0(3) . . . . ?
C10A C6A C7 C8 -56.0(3) . . . . ?
C6A C7 C8 O3 -141.1(3) . . . . ?
C6A C7 C8 C9 39.0(3) . . . . ?
O3 C8 C9 C10 171.2(3) . . . . ?
C7 C8 C9 C10 -8.9(4) . . . . ?
C8 C9 C10 C10A -3.6(4) . . . . ?
C3 N1 C10A C10 -119.5(2) . . . . ?
C4 N1 C10A C10 73.3(3) . . . . ?
C3 N1 C10A C1 -2.9(3) . . . . ?
C4 N1 C10A C1 -170.1(2) . . . . ?
C3 N1 C10A C6A 117.4(2) . . . . ?
C4 N1 C10A C6A -49.8(3) . . . . ?
C9 C10 C10A N1 -136.7(3) . . . . ?
C9 C10 C10A C1 112.8(3) . . . . ?
C9 C10 C10A C6A -14.7(4) . . . . ?
C2 C1 C10A N1 0.7(3) . . . . ?
C1' C1 C10A N1 178.0(2) . . . . ?
C2 C1 C10A C10 115.6(2) . . . . ?
C1' C1 C10A C10 -67.0(3) . . . . ?
C2 C1 C10A C6A -117.6(2) . . . . ?
C1' C1 C10A C6A 59.8(3) . . . . ?
C7 C6A C10A N1 164.4(2) . . . . ?
C6 C6A C10A N1 43.5(3) . . . . ?
C7 C6A C10A C10 43.5(3) . . . . ?
C6 C6A C10A C10 -77.5(3) . . . . ?
C7 C6A C10A C1 -82.6(2) . . . . ?
C6 C6A C10A C1 156.48(19) . . . . ?
C5 C6 C11 O2 94.4(4) . . . . ?
C6A C6 C11 O2 -142.0(3) . . . . ?
C2 C1 C1' C2' -119.9(3) . . . . ?
C10A C1 C1' C2' 63.3(4) . . . . ?
C2 C1 C1' C6' 57.6(4) . . . . ?
C10A C1 C1' C6' -119.2(3) . . . . ?
C6' C1' C2' C3' 0.5(4) . . . . ?
C1 C1' C2' C3' 178.0(3) . . . . ?
C1' C2' C3' C4' -0.8(5) . . . . ?
C2' C3' C4' C5' 0.1(5) . . . . ?
C3' C4' C5' C6' 1.0(5) . . . . ?
C4' C5' C6' C1' -1.3(5) . . . . ?
C2' C1' C6' C5' 0.5(4) . . . . ?
C1 C1' C6' C5' -177.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.147