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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RM543b
_database_code_depnum_ccdc_archive 'CCDC 942713'
_audit_update_record             
;
2013-06-04 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 N2 O6'
_chemical_formula_weight         412.43

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

_cell_length_a                   9.4466(14)
_cell_length_b                   12.1860(18)
_cell_length_c                   18.704(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2153.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1714
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      18.88

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17599
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4213
_reflns_number_gt                1901
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0800P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.0094(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_number_reflns         4213
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.006
_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
N2 N 0.5484(4) 0.2866(3) -0.04169(18) 0.0596(9) Uani 1 1 d . . .
H2 H 0.6342 0.2895 -0.0265 0.072 Uiso 1 1 calc R . .
C2 C 0.6255(6) 0.4044(4) 0.1765(3) 0.0673(13) Uani 1 1 d . . .
C3 C 0.5537(5) 0.3007(4) 0.2004(2) 0.0677(12) Uani 1 1 d . . .
H3 H 0.4922 0.3141 0.2417 0.081 Uiso 1 1 calc R . .
C4 C 0.4695(5) 0.3073(3) 0.1295(2) 0.0563(11) Uani 1 1 d . . .
H4 H 0.3678 0.3180 0.1372 0.068 Uiso 1 1 calc R . .
C5 C 0.5008(4) 0.2175(3) 0.0762(2) 0.0535(11) Uani 1 1 d . . .
H5 H 0.6020 0.1999 0.0763 0.064 Uiso 1 1 calc R . .
C6 C 0.4514(4) 0.2448(3) 0.0011(2) 0.0560(11) Uani 1 1 d . . .
C7 C 0.5187(5) 0.3278(4) -0.1129(2) 0.0738(14) Uani 1 1 d . . .
H7A H 0.5613 0.3998 -0.1180 0.089 Uiso 1 1 calc R . .
H7B H 0.4172 0.3363 -0.1183 0.089 Uiso 1 1 calc R . .
C8 C 0.5723(5) 0.2554(4) -0.1709(2) 0.0641(12) Uani 1 1 d . . .
C9 C 0.6550(5) 0.2947(5) -0.2254(3) 0.0790(15) Uani 1 1 d . . .
H9 H 0.6790 0.3687 -0.2260 0.095 Uiso 1 1 calc R . .
C10 C 0.7033(6) 0.2277(6) -0.2793(3) 0.0904(18) Uani 1 1 d . . .
H10 H 0.7609 0.2564 -0.3150 0.108 Uiso 1 1 calc R . .
C11 C 0.6674(7) 0.1195(6) -0.2805(3) 0.109(2) Uani 1 1 d . . .
H11 H 0.6978 0.0741 -0.3173 0.130 Uiso 1 1 calc R . .
C12 C 0.5855(8) 0.0794(5) -0.2263(3) 0.118(2) Uani 1 1 d . . .
H12 H 0.5608 0.0055 -0.2265 0.141 Uiso 1 1 calc R . .
C13 C 0.5390(6) 0.1443(4) -0.1723(3) 0.0910(17) Uani 1 1 d . . .
H13 H 0.4844 0.1142 -0.1358 0.109 Uiso 1 1 calc R . .
C14 C 0.4586(6) 0.0264(4) 0.0803(3) 0.0764(14) Uani 1 1 d . . .
C15 C 0.3709(7) -0.0621(4) 0.1097(3) 0.1019(19) Uani 1 1 d . . .
H15A H 0.2818 -0.0641 0.0851 0.153 Uiso 1 1 calc R . .
H15B H 0.3550 -0.0491 0.1597 0.153 Uiso 1 1 calc R . .
H15C H 0.4187 -0.1310 0.1036 0.153 Uiso 1 1 calc R . .
C16 C 0.6002(9) 0.1442(6) 0.2677(3) 0.162(3) Uani 1 1 d . . .
H16A H 0.6019 0.1864 0.3110 0.243 Uiso 1 1 calc R . .
H16B H 0.6652 0.0839 0.2717 0.243 Uiso 1 1 calc R . .
H16C H 0.5064 0.1165 0.2598 0.243 Uiso 1 1 calc R . .
C17 C 0.5173(5) 0.4990(3) 0.0690(2) 0.0545(11) Uani 1 1 d . . .
C18 C 0.6169(5) 0.5799(3) 0.0594(2) 0.0632(12) Uani 1 1 d . . .
H18 H 0.7030 0.5756 0.0833 0.076 Uiso 1 1 calc R . .
C19 C 0.5906(5) 0.6669(4) 0.0148(2) 0.0695(13) Uani 1 1 d . . .
H19 H 0.6593 0.7207 0.0084 0.083 Uiso 1 1 calc R . .
C20 C 0.4639(5) 0.6750(3) -0.0203(2) 0.0598(12) Uani 1 1 d . . .
C21 C 0.3632(5) 0.5936(4) -0.0116(2) 0.0601(12) Uani 1 1 d . . .
H21 H 0.2776 0.5979 -0.0360 0.072 Uiso 1 1 calc R . .
C22 C 0.3894(5) 0.5062(3) 0.0331(2) 0.0594(11) Uani 1 1 d . . .
H22 H 0.3212 0.4519 0.0392 0.071 Uiso 1 1 calc R . .
C23 C 0.5347(7) 0.8267(5) -0.0926(3) 0.107(2) Uani 1 1 d . . .
H23A H 0.5783 0.8670 -0.0544 0.160 Uiso 1 1 calc R . .
H23B H 0.4955 0.8771 -0.1267 0.160 Uiso 1 1 calc R . .
H23C H 0.6044 0.7816 -0.1157 0.160 Uiso 1 1 calc R . .
N1 N 0.5446(4) 0.4109(3) 0.11633(18) 0.0589(9) Uani 1 1 d . . .
O6 O 0.4255(4) 0.7595(2) -0.06470(17) 0.0808(10) Uani 1 1 d . . .
O1 O 0.7165(4) 0.4656(3) 0.20015(19) 0.0928(12) Uani 1 1 d . . .
O2 O 0.3265(3) 0.2330(3) -0.01701(16) 0.0728(10) Uani 1 1 d . . .
O3 O 0.4196(3) 0.1255(2) 0.10259(15) 0.0678(9) Uani 1 1 d . . .
O4 O 0.5537(5) 0.0165(3) 0.0377(3) 0.1367(18) Uani 1 1 d . . .
O5 O 0.6391(4) 0.2095(3) 0.21131(19) 0.0862(10) Uani 1 1 d . . .


_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
N2 C6 1.319(5) . ?
N2 C7 1.452(5) . ?
N2 H2 0.8600 . ?
C2 O1 1.221(5) . ?
C2 N1 1.362(6) . ?
C2 C3 1.502(6) . ?
C3 O5 1.388(5) . ?
C3 C4 1.549(6) . ?
C3 H3 0.9800 . ?
C4 N1 1.468(5) . ?
C4 C5 1.510(5) . ?
C4 H4 0.9800 . ?
C5 O3 1.445(4) . ?
C5 C6 1.517(6) . ?
C5 H5 0.9800 . ?
C6 O2 1.236(5) . ?
C7 C8 1.486(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.391(6) . ?
C8 C9 1.371(6) . ?
C9 C10 1.374(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.357(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.207(6) . ?
C14 O3 1.330(5) . ?
C14 C15 1.467(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O5 1.372(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.375(5) . ?
C17 C22 1.385(6) . ?
C17 N1 1.415(5) . ?
C18 C19 1.371(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(6) . ?
C19 H19 0.9300 . ?
C20 O6 1.372(5) . ?
C20 C21 1.384(6) . ?
C21 C22 1.377(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O6 1.417(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C6 N2 C7 123.8(4) . . ?
C6 N2 H2 118.1 . . ?
C7 N2 H2 118.1 . . ?
O1 C2 N1 131.2(5) . . ?
O1 C2 C3 136.3(5) . . ?
N1 C2 C3 92.4(4) . . ?
O5 C3 C2 117.0(4) . . ?
O5 C3 C4 117.7(4) . . ?
C2 C3 C4 86.1(3) . . ?
O5 C3 H3 111.2 . . ?
C2 C3 H3 111.2 . . ?
C4 C3 H3 111.2 . . ?
N1 C4 C5 114.7(3) . . ?
N1 C4 C3 86.6(3) . . ?
C5 C4 C3 115.3(3) . . ?
N1 C4 H4 112.6 . . ?
C5 C4 H4 112.6 . . ?
C3 C4 H4 112.6 . . ?
O3 C5 C6 108.8(3) . . ?
O3 C5 C4 103.5(3) . . ?
C6 C5 C4 113.1(3) . . ?
O3 C5 H5 110.4 . . ?
C6 C5 H5 110.4 . . ?
C4 C5 H5 110.4 . . ?
O2 C6 N2 122.8(4) . . ?
O2 C6 C5 121.4(4) . . ?
N2 C6 C5 115.7(4) . . ?
N2 C7 C8 113.4(4) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C13 C8 C9 117.0(5) . . ?
C13 C8 C7 121.0(4) . . ?
C9 C8 C7 122.0(5) . . ?
C10 C9 C8 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 120.3(6) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 118.4(6) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 121.8(6) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C8 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
O4 C14 O3 120.3(5) . . ?
O4 C14 C15 126.5(5) . . ?
O3 C14 C15 113.2(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.2(4) . . ?
C18 C17 N1 120.1(4) . . ?
C22 C17 N1 120.7(4) . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 O6 125.2(4) . . ?
C19 C20 C21 119.5(4) . . ?
O6 C20 C21 115.3(4) . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
O6 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 N1 C17 131.5(4) . . ?
C2 N1 C4 94.7(3) . . ?
C17 N1 C4 132.0(4) . . ?
C20 O6 C23 117.7(4) . . ?
C14 O3 C5 116.7(4) . . ?
C3 O5 C16 114.9(4) . . ?

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
O1 C2 C3 O5 -60.6(7) . . . . ?
N1 C2 C3 O5 122.2(4) . . . . ?
O1 C2 C3 C4 -179.8(6) . . . . ?
N1 C2 C3 C4 2.9(3) . . . . ?
O5 C3 C4 N1 -121.3(4) . . . . ?
C2 C3 C4 N1 -2.7(3) . . . . ?
O5 C3 C4 C5 -5.5(6) . . . . ?
C2 C3 C4 C5 113.1(4) . . . . ?
N1 C4 C5 O3 177.9(3) . . . . ?
C3 C4 C5 O3 79.5(4) . . . . ?
N1 C4 C5 C6 -64.5(5) . . . . ?
C3 C4 C5 C6 -162.9(4) . . . . ?
C7 N2 C6 O2 3.0(6) . . . . ?
C7 N2 C6 C5 -173.7(4) . . . . ?
O3 C5 C6 O2 33.7(5) . . . . ?
C4 C5 C6 O2 -80.7(5) . . . . ?
O3 C5 C6 N2 -149.6(3) . . . . ?
C4 C5 C6 N2 96.0(4) . . . . ?
C6 N2 C7 C8 -107.4(5) . . . . ?
N2 C7 C8 C13 52.3(6) . . . . ?
N2 C7 C8 C9 -128.4(5) . . . . ?
C13 C8 C9 C10 -0.1(7) . . . . ?
C7 C8 C9 C10 -179.4(4) . . . . ?
C8 C9 C10 C11 1.3(8) . . . . ?
C9 C10 C11 C12 -1.5(9) . . . . ?
C10 C11 C12 C13 0.4(10) . . . . ?
C11 C12 C13 C8 0.9(10) . . . . ?
C9 C8 C13 C12 -1.0(8) . . . . ?
C7 C8 C13 C12 178.3(5) . . . . ?
C22 C17 C18 C19 0.0(6) . . . . ?
N1 C17 C18 C19 -178.7(4) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C18 C19 C20 O6 178.4(4) . . . . ?
C18 C19 C20 C21 -1.3(7) . . . . ?
C19 C20 C21 C22 1.2(6) . . . . ?
O6 C20 C21 C22 -178.5(4) . . . . ?
C20 C21 C22 C17 -0.6(6) . . . . ?
C18 C17 C22 C21 0.0(6) . . . . ?
N1 C17 C22 C21 178.6(4) . . . . ?
O1 C2 N1 C17 -14.7(8) . . . . ?
C3 C2 N1 C17 162.8(4) . . . . ?
O1 C2 N1 C4 179.4(5) . . . . ?
C3 C2 N1 C4 -3.1(3) . . . . ?
C18 C17 N1 C2 29.1(7) . . . . ?
C22 C17 N1 C2 -149.6(5) . . . . ?
C18 C17 N1 C4 -170.0(4) . . . . ?
C22 C17 N1 C4 11.3(7) . . . . ?
C5 C4 N1 C2 -113.3(4) . . . . ?
C3 C4 N1 C2 3.0(3) . . . . ?
C5 C4 N1 C17 80.9(5) . . . . ?
C3 C4 N1 C17 -162.8(4) . . . . ?
C19 C20 O6 C23 18.8(6) . . . . ?
C21 C20 O6 C23 -161.6(4) . . . . ?
O4 C14 O3 C5 -3.1(7) . . . . ?
C15 C14 O3 C5 179.9(4) . . . . ?
C6 C5 O3 C14 79.7(4) . . . . ?
C4 C5 O3 C14 -159.8(4) . . . . ?
C2 C3 O5 C16 143.2(5) . . . . ?
C4 C3 O5 C16 -116.3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 0.86 2.01 2.857(5) 168.7 4

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.040


#=========================================================================END   

