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

#######################################################################
#
#                 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
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
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data_sba89

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H18 O7'
_chemical_formula_weight         406.37

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'
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   C2/c

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                   18.6832(15)
_cell_length_b                   9.6574(8)
_cell_length_c                   22.636(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.894(3)
_cell_angle_gamma                90.00
_cell_volume                     3864.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    199(2)
_cell_measurement_reflns_used    3623
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      21.45

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9566
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      199(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'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10455
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         21.61
_reflns_number_total             2226
_reflns_number_gt                1877
_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 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)+(0.0630P)²+10.7583P] 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         2226
_refine_ls_number_parameters     283
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1502
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.042
_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 0.1775(2) 0.8715(4) 0.29174(17) 0.0524(10) Uani 1 1 d U . .
H1 H 0.1623 0.7821 0.3065 0.063 Uiso 1 1 calc R . .
C2 C 0.2600(2) 0.8886(4) 0.33003(17) 0.0575(10) Uani 1 1 d U . .
H2A H 0.2911 0.8280 0.3127 0.069 Uiso 1 1 calc R . .
H2B H 0.2755 0.9855 0.3267 0.069 Uiso 1 1 calc R . .
C3 C 0.2753(2) 0.8533(4) 0.39756(19) 0.0597(11) Uani 1 1 d U . .
O3 O 0.2275(2) 0.8238(5) 0.41983(16) 0.1125(14) Uani 1 1 d U . .
O4 O 0.34683(18) 0.8535(4) 0.42931(13) 0.0938(11) Uani 1 1 d U . .
C5 C 0.3679(4) 0.8144(8) 0.4994(3) 0.128(2) Uani 1 1 d U . .
H5A H 0.3670 0.8984 0.5242 0.153 Uiso 1 1 calc R . .
H5B H 0.3302 0.7482 0.5051 0.153 Uiso 1 1 calc R . .
C6 C 0.4373(4) 0.7569(14) 0.5199(3) 0.229(6) Uani 1 1 d U . .
H6A H 0.4496 0.7321 0.5640 0.344 Uiso 1 1 calc R . .
H6B H 0.4747 0.8232 0.5150 0.344 Uiso 1 1 calc R . .
H6C H 0.4380 0.6735 0.4954 0.344 Uiso 1 1 calc R . .
C11 C 0.1648(2) 0.8485(4) 0.22316(17) 0.0513(9) Uani 1 1 d U A .
C12 C 0.1954(2) 0.9318(4) 0.18583(17) 0.0509(9) Uani 1 1 d U . .
O12 O 0.23348(18) 1.0420(3) 0.20562(13) 0.0689(8) Uani 1 1 d U . .
H12 H 0.2239 1.0716 0.2371 0.103 Uiso 0.337(8) 1 calc PR . .
C13 C 0.1830(2) 0.8859(5) 0.12163(18) 0.0607(10) Uani 1 1 d U . .
C14 C 0.2125(3) 0.9579(6) 0.0814(2) 0.0838(14) Uani 1 1 d U . .
H14 H 0.2418 1.0392 0.0950 0.101 Uiso 1 1 calc R . .
C15 C 0.1983(4) 0.9086(7) 0.0203(2) 0.1035(18) Uani 1 1 d U . .
H15 H 0.2171 0.9574 -0.0081 0.124 Uiso 1 1 calc R . .
C16 C 0.1568(4) 0.7883(7) 0.0018(3) 0.1046(19) Uani 1 1 d U . .
H16 H 0.1483 0.7546 -0.0394 0.126 Uiso 1 1 calc R . .
C17 C 0.1284(3) 0.7179(7) 0.0401(2) 0.0952(16) Uani 1 1 d U . .
H17 H 0.1003 0.6353 0.0263 0.114 Uiso 1 1 calc R . .
C18 C 0.1405(2) 0.7674(5) 0.1007(2) 0.0689(12) Uani 1 1 d U . .
O19 O 0.10981(17) 0.6929(3) 0.13741(15) 0.0809(9) Uani 1 1 d U A .
C20 C 0.1213(2) 0.7352(5) 0.1968(2) 0.0675(12) Uani 1 1 d U . .
H20 H 0.0981 0.6842 0.2216 0.081 Uiso 0.663(8) 1 calc PR A 1
O20 O 0.0750(6) 0.6915(11) 0.2139(5) 0.107(5) Uani 0.337(8) 1 d PU A 2
C21 C 0.12504(19) 0.9790(4) 0.30543(16) 0.0451(9) Uani 1 1 d U A .
C22 C 0.13400(19) 1.1207(4) 0.30175(16) 0.0454(9) Uani 1 1 d U . .
O22 O 0.18572(14) 1.1799(3) 0.28283(12) 0.0539(7) Uani 1 1 d U . .
H22 H 0.1968 1.1275 0.2575 0.081 Uiso 0.663(8) 1 calc PR . .
C23 C 0.08350(19) 1.2139(4) 0.32056(15) 0.0449(9) Uani 1 1 d U . .
C24 C 0.0895(2) 1.3572(4) 0.31997(18) 0.0569(10) Uani 1 1 d U . .
H24 H 0.1276 1.3991 0.3064 0.068 Uiso 1 1 calc R . .
C25 C 0.0406(3) 1.4389(5) 0.3389(2) 0.0697(12) Uani 1 1 d U . .
H25 H 0.0451 1.5368 0.3388 0.084 Uiso 1 1 calc R . .
C26 C -0.0156(2) 1.3774(5) 0.35830(19) 0.0682(12) Uani 1 1 d U . .
H26 H -0.0490 1.4342 0.3716 0.082 Uiso 1 1 calc R . .
C27 C -0.0234(2) 1.2373(5) 0.35840(17) 0.0574(10) Uani 1 1 d U . .
H27 H -0.0623 1.1960 0.3710 0.069 Uiso 1 1 calc R . .
C28 C 0.02686(19) 1.1554(4) 0.33967(16) 0.0484(9) Uani 1 1 d U . .
O29 O 0.01711(14) 1.0144(3) 0.34061(12) 0.0569(7) Uani 1 1 d U A .
C30 C 0.0647(2) 0.9265(4) 0.32340(18) 0.0543(10) Uani 1 1 d U . .
H30 H 0.0569 0.8294 0.3236 0.065 Uiso 0.337(8) 1 calc PR A 1
O30 O 0.0470(2) 0.8002(4) 0.3257(2) 0.0655(16) Uani 0.663(8) 1 d PU A 2


_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 C11 1.509(5) . ?
C1 C2 1.514(5) . ?
C1 C21 1.526(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.501(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O3 1.194(5) . ?
C3 O4 1.296(5) . ?
O4 C5 1.553(6) . ?
C5 C6 1.347(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C20 1.379(6) . ?
C11 C12 1.415(5) . ?
C12 O12 1.278(4) . ?
C12 C13 1.464(5) . ?
O12 H12 0.8400 . ?
C13 C18 1.385(6) . ?
C13 C14 1.395(6) . ?
C14 C15 1.403(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.340(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(6) . ?
C17 H17 0.9500 . ?
C18 O19 1.359(5) . ?
O19 C20 1.354(5) . ?
C20 O20 1.138(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(5) . ?
C21 C30 1.411(5) . ?
C22 O22 1.308(4) . ?
C22 C23 1.463(5) . ?
O22 H22 0.8400 . ?
C23 C28 1.386(5) . ?
C23 C24 1.389(5) . ?
C24 C25 1.377(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.361(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(5) . ?
C27 H27 0.9500 . ?
C28 O29 1.375(4) . ?
O29 C30 1.373(4) . ?
C30 O30 1.269(5) . ?
C30 H30 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
C11 C1 C2 113.3(3) . . ?
C11 C1 C21 114.4(3) . . ?
C2 C1 C21 114.3(3) . . ?
C11 C1 H1 104.4 . . ?
C2 C1 H1 104.4 . . ?
C21 C1 H1 104.4 . . ?
C3 C2 C1 112.4(3) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
O3 C3 O4 123.0(4) . . ?
O3 C3 C2 124.3(4) . . ?
O4 C3 C2 112.7(3) . . ?
C3 O4 C5 116.2(4) . . ?
C6 C5 O4 110.4(6) . . ?
C6 C5 H5A 109.6 . . ?
O4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
O4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C20 C11 C12 119.2(4) . . ?
C20 C11 C1 115.9(4) . . ?
C12 C11 C1 124.9(3) . . ?
O12 C12 C11 123.4(3) . . ?
O12 C12 C13 119.5(4) . . ?
C11 C12 C13 117.1(4) . . ?
C12 O12 H12 109.5 . . ?
C18 C13 C14 119.5(4) . . ?
C18 C13 C12 118.7(4) . . ?
C14 C13 C12 121.9(4) . . ?
C13 C14 C15 119.1(5) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 122.0(5) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 119.3(6) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
O19 C18 C13 122.4(4) . . ?
O19 C18 C17 116.9(5) . . ?
C13 C18 C17 120.7(5) . . ?
C20 O19 C18 119.0(4) . . ?
O20 C20 O19 109.5(6) . . ?
O20 C20 C11 123.6(6) . . ?
O19 C20 C11 123.4(4) . . ?
O20 C20 H20 20.6 . . ?
O19 C20 H20 118.3 . . ?
C11 C20 H20 118.3 . . ?
C22 C21 C30 119.7(3) . . ?
C22 C21 C1 124.2(3) . . ?
C30 C21 C1 116.1(3) . . ?
O22 C22 C21 124.6(3) . . ?
O22 C22 C23 116.2(3) . . ?
C21 C22 C23 119.2(3) . . ?
C22 O22 H22 109.5 . . ?
C28 C23 C24 118.8(3) . . ?
C28 C23 C22 118.0(3) . . ?
C24 C23 C22 123.2(3) . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 118.7(4) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
O29 C28 C23 121.8(3) . . ?
O29 C28 C27 116.8(3) . . ?
C23 C28 C27 121.4(4) . . ?
C30 O29 C28 120.4(3) . . ?
O30 C30 O29 112.4(3) . . ?
O30 C30 C21 126.9(4) . . ?
O29 C30 C21 120.7(4) . . ?
O30 C30 H30 7.3 . . ?
O29 C30 H30 119.6 . . ?
C21 C30 H30 119.6 . . ?

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
C11 C1 C2 C3 -156.5(3) . . . . ?
C21 C1 C2 C3 70.1(4) . . . . ?
C1 C2 C3 O3 -4.6(6) . . . . ?
C1 C2 C3 O4 173.2(4) . . . . ?
O3 C3 O4 C5 -0.7(7) . . . . ?
C2 C3 O4 C5 -178.5(4) . . . . ?
C3 O4 C5 C6 151.7(8) . . . . ?
C2 C1 C11 C20 128.2(4) . . . . ?
C21 C1 C11 C20 -98.4(4) . . . . ?
C2 C1 C11 C12 -50.5(5) . . . . ?
C21 C1 C11 C12 83.0(4) . . . . ?
C20 C11 C12 O12 176.8(4) . . . . ?
C1 C11 C12 O12 -4.7(6) . . . . ?
C20 C11 C12 C13 -4.2(5) . . . . ?
C1 C11 C12 C13 174.3(3) . . . . ?
O12 C12 C13 C18 -179.0(4) . . . . ?
C11 C12 C13 C18 2.0(5) . . . . ?
O12 C12 C13 C14 1.0(6) . . . . ?
C11 C12 C13 C14 -178.1(4) . . . . ?
C18 C13 C14 C15 0.1(7) . . . . ?
C12 C13 C14 C15 -179.8(4) . . . . ?
C13 C14 C15 C16 -1.4(8) . . . . ?
C14 C15 C16 C17 1.2(9) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
C14 C13 C18 O19 -179.7(4) . . . . ?
C12 C13 C18 O19 0.3(6) . . . . ?
C14 C13 C18 C17 1.4(6) . . . . ?
C12 C13 C18 C17 -178.7(4) . . . . ?
C16 C17 C18 O19 179.4(5) . . . . ?
C16 C17 C18 C13 -1.6(7) . . . . ?
C13 C18 O19 C20 -0.3(6) . . . . ?
C17 C18 O19 C20 178.7(4) . . . . ?
C18 O19 C20 O20 157.5(8) . . . . ?
C18 O19 C20 C11 -2.2(6) . . . . ?
C12 C11 C20 O20 -152.3(9) . . . . ?
C1 C11 C20 O20 29.0(10) . . . . ?
C12 C11 C20 O19 4.5(6) . . . . ?
C1 C11 C20 O19 -174.2(4) . . . . ?
C11 C1 C21 C22 -77.3(4) . . . . ?
C2 C1 C21 C22 55.7(5) . . . . ?
C11 C1 C21 C30 103.3(4) . . . . ?
C2 C1 C21 C30 -123.7(4) . . . . ?
C30 C21 C22 O22 -176.6(3) . . . . ?
C1 C21 C22 O22 4.0(6) . . . . ?
C30 C21 C22 C23 4.0(5) . . . . ?
C1 C21 C22 C23 -175.4(3) . . . . ?
O22 C22 C23 C28 178.7(3) . . . . ?
C21 C22 C23 C28 -1.9(5) . . . . ?
O22 C22 C23 C24 -1.2(5) . . . . ?
C21 C22 C23 C24 178.3(3) . . . . ?
C28 C23 C24 C25 0.9(6) . . . . ?
C22 C23 C24 C25 -179.3(3) . . . . ?
C23 C24 C25 C26 -0.5(6) . . . . ?
C24 C25 C26 C27 -0.5(6) . . . . ?
C25 C26 C27 C28 1.1(6) . . . . ?
C24 C23 C28 O29 179.2(3) . . . . ?
C22 C23 C28 O29 -0.7(5) . . . . ?
C24 C23 C28 C27 -0.3(5) . . . . ?
C22 C23 C28 C27 179.9(3) . . . . ?
C26 C27 C28 O29 179.8(3) . . . . ?
C26 C27 C28 C23 -0.7(5) . . . . ?
C23 C28 O29 C30 1.1(5) . . . . ?
C27 C28 O29 C30 -179.4(3) . . . . ?
C28 O29 C30 O30 -178.7(4) . . . . ?
C28 O29 C30 C21 1.0(5) . . . . ?
C22 C21 C30 O30 176.1(4) . . . . ?
C1 C21 C30 O30 -4.5(6) . . . . ?
C22 C21 C30 O29 -3.6(5) . . . . ?
C1 C21 C30 O29 175.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        21.61
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.042


# start Validation Reply Form
_vrf_THETM01_sba89               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We have cut the dataset at a mean I/sigma of 2.99 at a 
resolution of 0.96 \%A. Of course a better resolution would be preferable, 
but the achieved resolution is still enough for a definite proof of 
constitution and configuration, and that was the main purpose of the 
experiment. 
;

#===END



_database_code_depnum_ccdc_archive 'CCDC 990174'
