# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_anilshelke_2
_database_code_depnum_ccdc_archive 'CCDC 1062317'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        OBR-C15H18N3O6P
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 Cl6 N3 O6 P'
_chemical_formula_sum            'C17 H20 Cl6 N3 O6 P'
_chemical_formula_weight         606.03

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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)/c  '

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

_cell_length_a                   12.1151(6)
_cell_length_b                   11.4278(5)
_cell_length_c                   18.5077(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.294(2)
_cell_angle_gamma                90.00
_cell_volume                     2558.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4048
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      23.75

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7579
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_process_details   'SADABS (BRUKER, 2006)'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14210
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4410
_reflns_number_gt                3452
_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)+(0.0563P)²+14.5936P] where P=(Fo²+2Fc²)/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         4410
_refine_ls_number_parameters     344
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.1794
_refine_ls_wR_factor_gt          0.1672
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Cl1 Cl 0.34571(14) 0.49268(14) 0.83220(9) 0.0476(4) Uani 1 1 d . . .
Cl2 Cl 0.27478(13) 0.25927(14) 0.78841(8) 0.0410(4) Uani 1 1 d . . .
Cl3 Cl 0.4281(2) 0.29309(18) 0.91065(12) 0.0781(7) Uani 1 1 d . . .
Cl4 Cl 0.5245(2) 0.1852(3) 0.21664(13) 0.1083(11) Uani 1 1 d . . .
Cl5 Cl 0.5399(2) 0.2334(2) 0.06931(12) 0.0913(9) Uani 1 1 d . . .
Cl6 Cl 0.6052(2) 0.0086(2) 0.1218(2) 0.1107(11) Uani 1 1 d . . .
P1 P 0.00839(11) 0.82793(11) 0.86997(6) 0.0192(3) Uani 1 1 d . . .
O1 O -0.1012(3) 0.7933(3) 0.56630(18) 0.0242(8) Uani 1 1 d . . .
O2 O 0.2029(3) 0.7330(3) 0.77255(19) 0.0304(9) Uani 1 1 d . . .
O3 O 0.1626(3) 0.6836(3) 0.65654(17) 0.0215(8) Uani 1 1 d . . .
O4 O 0.0263(3) 0.7022(3) 0.88157(17) 0.0254(8) Uani 1 1 d . . .
O5 O -0.0965(3) 0.8783(3) 0.90454(18) 0.0269(9) Uani 1 1 d . . .
O6 O 0.1043(3) 0.9019(3) 0.90654(18) 0.0256(9) Uani 1 1 d . . .
N1 N 0.0612(4) 0.8722(4) 0.5295(2) 0.0221(10) Uani 1 1 d . . .
N2 N -0.0487(3) 0.9755(3) 0.68304(19) 0.0166(9) Uani 1 1 d . . .
H2N H -0.0902 1.0252 0.6573 0.020 Uiso 1 1 calc R . .
N3 N -0.0483(3) 0.9646(4) 0.7568(2) 0.0185(9) Uani 1 1 d . . .
C1 C 0.1547(4) 0.9291(4) 0.5621(3) 0.0206(11) Uani 1 1 d . . .
C2 C 0.2491(5) 0.9626(5) 0.5303(3) 0.0317(14) Uani 1 1 d . . .
C3 C 0.3319(5) 1.0144(5) 0.5749(4) 0.0356(15) Uani 1 1 d . . .
C4 C 0.3199(5) 1.0306(5) 0.6479(3) 0.0343(14) Uani 1 1 d . . .
C5 C 0.2227(4) 0.9963(5) 0.6787(3) 0.0253(12) Uani 1 1 d . . .
H5 H 0.2135 1.0082 0.7288 0.030 Uiso 1 1 calc R . .
C6 C 0.1400(4) 0.9447(4) 0.6351(2) 0.0167(10) Uani 1 1 d . . .
C7 C 0.0295(4) 0.8932(4) 0.6527(2) 0.0144(10) Uani 1 1 d . . .
C8 C -0.0144(4) 0.8455(4) 0.5774(2) 0.0179(11) Uani 1 1 d . . .
C9 C 0.0323(4) 0.7962(4) 0.7116(2) 0.0163(10) Uani 1 1 d . . .
H9 H -0.0264 0.7372 0.6984 0.020 Uiso 1 1 calc R . .
C10 C -0.0027(4) 0.8665(4) 0.7760(2) 0.0155(10) Uani 1 1 d . . .
C11 C -0.1975(5) 0.8102(6) 0.9050(3) 0.0340(14) Uani 1 1 d . . .
C12 C 0.0977(5) 1.0292(5) 0.9112(3) 0.0307(13) Uani 1 1 d . . .
H12A H 0.0989 1.0629 0.8625 0.046 Uiso 1 1 calc R . .
H12B H 0.1609 1.0588 0.9412 0.046 Uiso 1 1 calc R . .
H12C H 0.0289 1.0515 0.9329 0.046 Uiso 1 1 calc R . .
C13 C 0.1424(4) 0.7347(4) 0.7193(3) 0.0209(11) Uani 1 1 d . . .
C14 C 0.2680(5) 0.6247(6) 0.6522(3) 0.0348(14) Uani 1 1 d . . .
C15 C 0.2896(6) 0.6146(7) 0.5740(4) 0.0514(18) Uani 1 1 d . . .
H15A H 0.2300 0.5696 0.5490 0.077 Uiso 1 1 calc R . .
H15B H 0.3602 0.5745 0.5689 0.077 Uiso 1 1 calc R . .
H15C H 0.2927 0.6929 0.5526 0.077 Uiso 1 1 calc R . .
C16 C 0.3140(5) 0.3525(5) 0.8618(3) 0.0311(13) Uani 1 1 d . . .
C17 C 0.5993(6) 0.1545(7) 0.1404(4) 0.0468(17) Uani 1 1 d . . .
H2 H 0.262(4) 0.946(5) 0.487(3) 0.025(15) Uiso 1 1 d . . .
H3 H 0.395(5) 1.038(5) 0.555(3) 0.038(17) Uiso 1 1 d . . .
H4 H 0.377(5) 1.064(5) 0.680(3) 0.038(17) Uiso 1 1 d . . .
H10 H 0.054(4) 0.862(5) 0.487(3) 0.026(16) Uiso 1 1 d . . .
H16 H 0.253(5) 0.353(6) 0.891(4) 0.05(2) Uiso 1 1 d . . .
H17 H 0.675(6) 0.173(6) 0.146(4) 0.06(2) Uiso 1 1 d . . .
H11A H -0.233(6) 0.816(6) 0.856(3) 0.06(2) Uiso 1 1 d D . .
H14A H 0.333(5) 0.671(5) 0.668(4) 0.05(2) Uiso 1 1 d D . .
H11B H -0.239(6) 0.845(6) 0.937(3) 0.08(3) Uiso 1 1 d D . .
H14B H 0.264(4) 0.554(5) 0.672(3) 0.024(15) Uiso 1 1 d D . .
H11C H -0.177(5) 0.734(6) 0.912(4) 0.06(2) Uiso 1 1 d 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
Cl1 C16 1.743(6) . ?
Cl2 C16 1.769(6) . ?
Cl3 C16 1.745(6) . ?
Cl4 C17 1.756(7) . ?
Cl5 C17 1.718(7) . ?
Cl6 C17 1.704(8) . ?
P1 O4 1.467(4) . ?
P1 O6 1.559(4) . ?
P1 O5 1.565(4) . ?
P1 C10 1.792(4) . ?
O1 C8 1.216(6) . ?
O2 C13 1.194(6) . ?
O3 C13 1.334(6) . ?
O3 C14 1.449(6) . ?
O5 C11 1.450(7) . ?
O6 C12 1.460(6) . ?
N1 C8 1.345(6) . ?
N1 C1 1.411(7) . ?
N1 H10 0.80(6) . ?
N2 N3 1.371(5) . ?
N2 C7 1.470(6) . ?
N2 H2N 0.8800 . ?
N3 C10 1.290(6) . ?
C1 C2 1.370(8) . ?
C1 C6 1.384(7) . ?
C2 C3 1.393(9) . ?
C2 H2 0.86(6) . ?
C3 C4 1.379(9) . ?
C3 H3 0.91(6) . ?
C4 C5 1.394(8) . ?
C4 H4 0.96(6) . ?
C5 C6 1.382(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.515(7) . ?
C7 C9 1.554(6) . ?
C7 C8 1.562(6) . ?
C9 C13 1.508(7) . ?
C9 C10 1.517(6) . ?
C9 H9 1.0000 . ?
C11 H11A 0.98(6) . ?
C11 H11B 0.89(6) . ?
C11 H11C 0.91(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.489(9) . ?
C14 H14A 0.98(6) . ?
C14 H14B 0.90(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.94(7) . ?
C17 H17 0.94(7) . ?

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
O4 P1 O6 111.5(2) . . ?
O4 P1 O5 114.7(2) . . ?
O6 P1 O5 103.0(2) . . ?
O4 P1 C10 112.6(2) . . ?
O6 P1 C10 107.5(2) . . ?
O5 P1 C10 106.8(2) . . ?
C13 O3 C14 117.3(4) . . ?
C11 O5 P1 120.7(4) . . ?
C12 O6 P1 121.6(3) . . ?
C8 N1 C1 112.6(4) . . ?
C8 N1 H10 125(4) . . ?
C1 N1 H10 122(4) . . ?
N3 N2 C7 110.9(4) . . ?
N3 N2 H2N 124.5 . . ?
C7 N2 H2N 124.5 . . ?
C10 N3 N2 109.2(4) . . ?
C2 C1 C6 122.7(5) . . ?
C2 C1 N1 127.9(5) . . ?
C6 C1 N1 109.4(4) . . ?
C1 C2 C3 117.1(5) . . ?
C1 C2 H2 123(4) . . ?
C3 C2 H2 119(4) . . ?
C4 C3 C2 121.6(6) . . ?
C4 C3 H3 120(4) . . ?
C2 C3 H3 119(4) . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4 123(4) . . ?
C5 C4 H4 117(4) . . ?
C6 C5 C4 118.7(5) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 119.7(5) . . ?
C5 C6 C7 131.3(4) . . ?
C1 C6 C7 108.9(4) . . ?
N2 C7 C6 115.5(4) . . ?
N2 C7 C9 100.2(4) . . ?
C6 C7 C9 116.4(4) . . ?
N2 C7 C8 111.7(4) . . ?
C6 C7 C8 101.8(4) . . ?
C9 C7 C8 111.7(4) . . ?
O1 C8 N1 128.0(4) . . ?
O1 C8 C7 124.7(4) . . ?
N1 C8 C7 107.4(4) . . ?
C13 C9 C10 117.3(4) . . ?
C13 C9 C7 112.4(4) . . ?
C10 C9 C7 100.2(4) . . ?
C13 C9 H9 108.8 . . ?
C10 C9 H9 108.8 . . ?
C7 C9 H9 108.8 . . ?
N3 C10 C9 112.3(4) . . ?
N3 C10 P1 119.1(3) . . ?
C9 C10 P1 128.5(3) . . ?
O5 C11 H11A 107(4) . . ?
O5 C11 H11B 106(5) . . ?
H11A C11 H11B 111(5) . . ?
O5 C11 H11C 107(5) . . ?
H11A C11 H11C 107(5) . . ?
H11B C11 H11C 119(6) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 O3 125.2(5) . . ?
O2 C13 C9 125.6(5) . . ?
O3 C13 C9 109.1(4) . . ?
O3 C14 C15 107.1(5) . . ?
O3 C14 H14A 115(4) . . ?
C15 C14 H14A 99(4) . . ?
O3 C14 H14B 109(4) . . ?
C15 C14 H14B 110(4) . . ?
H14A C14 H14B 115(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 . . ?
Cl1 C16 Cl3 109.7(3) . . ?
Cl1 C16 Cl2 111.5(3) . . ?
Cl3 C16 Cl2 109.5(3) . . ?
Cl1 C16 H16 111(4) . . ?
Cl3 C16 H16 109(4) . . ?
Cl2 C16 H16 105(4) . . ?
Cl6 C17 Cl5 112.3(4) . . ?
Cl6 C17 Cl4 112.8(4) . . ?
Cl5 C17 Cl4 107.3(4) . . ?
Cl6 C17 H17 101(5) . . ?
Cl5 C17 H17 110(4) . . ?
Cl4 C17 H17 114(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
O4 P1 O5 C11 -37.4(4) . . . . ?
O6 P1 O5 C11 -158.8(4) . . . . ?
C10 P1 O5 C11 88.1(4) . . . . ?
O4 P1 O6 C12 -171.3(4) . . . . ?
O5 P1 O6 C12 -47.8(4) . . . . ?
C10 P1 O6 C12 64.7(4) . . . . ?
C7 N2 N3 C10 -16.8(5) . . . . ?
C8 N1 C1 C2 176.2(5) . . . . ?
C8 N1 C1 C6 -1.9(6) . . . . ?
C6 C1 C2 C3 -0.1(8) . . . . ?
N1 C1 C2 C3 -178.0(5) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C4 C5 C6 C7 176.4(5) . . . . ?
C2 C1 C6 C5 0.1(8) . . . . ?
N1 C1 C6 C5 178.4(4) . . . . ?
C2 C1 C6 C7 -177.4(5) . . . . ?
N1 C1 C6 C7 0.8(5) . . . . ?
N3 N2 C7 C6 -99.8(4) . . . . ?
N3 N2 C7 C9 26.0(5) . . . . ?
N3 N2 C7 C8 144.5(4) . . . . ?
C5 C6 C7 N2 62.0(7) . . . . ?
C1 C6 C7 N2 -120.9(4) . . . . ?
C5 C6 C7 C9 -55.1(7) . . . . ?
C1 C6 C7 C9 122.1(4) . . . . ?
C5 C6 C7 C8 -176.8(5) . . . . ?
C1 C6 C7 C8 0.3(5) . . . . ?
C1 N1 C8 O1 -177.3(5) . . . . ?
C1 N1 C8 C7 2.1(5) . . . . ?
N2 C7 C8 O1 -58.2(6) . . . . ?
C6 C7 C8 O1 178.0(5) . . . . ?
C9 C7 C8 O1 53.1(6) . . . . ?
N2 C7 C8 N1 122.3(4) . . . . ?
C6 C7 C8 N1 -1.4(5) . . . . ?
C9 C7 C8 N1 -126.3(4) . . . . ?
N2 C7 C9 C13 -149.2(4) . . . . ?
C6 C7 C9 C13 -24.0(5) . . . . ?
C8 C7 C9 C13 92.3(5) . . . . ?
N2 C7 C9 C10 -23.8(4) . . . . ?
C6 C7 C9 C10 101.4(4) . . . . ?
C8 C7 C9 C10 -142.3(4) . . . . ?
N2 N3 C10 C9 -1.3(5) . . . . ?
N2 N3 C10 P1 -179.6(3) . . . . ?
C13 C9 C10 N3 138.9(4) . . . . ?
C7 C9 C10 N3 16.9(5) . . . . ?
C13 C9 C10 P1 -43.0(6) . . . . ?
C7 C9 C10 P1 -165.0(4) . . . . ?
O4 P1 C10 N3 160.7(4) . . . . ?
O6 P1 C10 N3 -76.0(4) . . . . ?
O5 P1 C10 N3 34.0(4) . . . . ?
O4 P1 C10 C9 -17.3(5) . . . . ?
O6 P1 C10 C9 106.0(4) . . . . ?
O5 P1 C10 C9 -144.0(4) . . . . ?
C14 O3 C13 O2 -2.1(7) . . . . ?
C14 O3 C13 C9 177.0(5) . . . . ?
C10 C9 C13 O2 2.9(7) . . . . ?
C7 C9 C13 O2 118.3(5) . . . . ?
C10 C9 C13 O3 -176.2(4) . . . . ?
C7 C9 C13 O3 -60.8(5) . . . . ?
C13 O3 C14 C15 -159.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.098
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
