# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_023XB92_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1986003'
loop_
_audit_author_name
_audit_author_address
'Merce Font Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2020-02-24 deposited with the CCDC.	2020-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Pterostilbene
_chemical_name_common            ?
_chemical_melting_point          362.7
_chemical_formula_moiety         'C16 H16 O3'
_chemical_formula_sum            'C16 H16 O3'
_chemical_formula_weight         256.29

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   17.282(10)
_cell_length_b                   7.629(4)
_cell_length_c                   41.71(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.812(17)
_cell_angle_gamma                90
_cell_volume                     5435(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7717
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      24.19

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31746
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5555
_reflns_number_gt                3962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+4.3787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5555
_refine_ls_number_parameters     351
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.16164(9) 0.5398(2) 0.66564(3) 0.0652(5) Uani 1 1 d . . . . .
H1A H 0.2014(16) 0.596(4) 0.6604(2) 0.098 Uiso 1 1 calc R U . . .
O2A O 0.06333(8) 0.53015(19) 0.91735(3) 0.0531(4) Uani 1 1 d . . . . .
O3A O 0.31064(8) 0.82110(19) 0.93137(3) 0.0558(4) Uani 1 1 d . . . . .
C1A C 0.16228(11) 0.5521(3) 0.69845(4) 0.0461(5) Uani 1 1 d . . . . .
C2A C 0.21310(11) 0.6608(3) 0.71816(4) 0.0473(5) Uani 1 1 d . . . . .
H2A H 0.249116 0.728705 0.709245 0.057 Uiso 1 1 calc R U . . .
C3A C 0.21045(11) 0.6686(3) 0.75105(4) 0.0467(5) Uani 1 1 d . . . . .
H3A H 0.245008 0.742054 0.764032 0.056 Uiso 1 1 calc R U . . .
C4A C 0.15713(11) 0.5689(3) 0.76527(4) 0.0461(5) Uani 1 1 d . . . . .
C5A C 0.10700(12) 0.4601(3) 0.74488(5) 0.0553(5) Uani 1 1 d . . . . .
H5A H 0.071145 0.391151 0.753679 0.066 Uiso 1 1 calc R U . . .
C6A C 0.10902(12) 0.4517(3) 0.71188(5) 0.0552(5) Uani 1 1 d . . . . .
H6A H 0.074576 0.378562 0.698772 0.066 Uiso 1 1 calc R U . . .
C7A C 0.15122(12) 0.5751(3) 0.80011(5) 0.0518(5) Uani 1 1 d . . . . .
H7A H 0.108942 0.516163 0.806447 0.062 Uiso 1 1 calc R U . . .
C8A C 0.19874(12) 0.6541(3) 0.82333(5) 0.0534(5) Uani 1 1 d . . . . .
H8A H 0.241153 0.713061 0.817116 0.064 Uiso 1 1 calc R U . . .
C9A C 0.19194(12) 0.6593(3) 0.85812(4) 0.0461(5) Uani 1 1 d . . . . .
C10A C 0.12574(11) 0.5933(3) 0.87008(4) 0.0456(5) Uani 1 1 d . . . . .
H10A H 0.083945 0.546780 0.855939 0.055 Uiso 1 1 calc R U . . .
C11A C 0.12365(11) 0.5984(2) 0.90290(4) 0.0419(4) Uani 1 1 d . . . . .
C12A C 0.18447(11) 0.6721(2) 0.92458(4) 0.0434(4) Uani 1 1 d . . . . .
H12A H 0.182125 0.675065 0.946701 0.052 Uiso 1 1 calc R U . . .
C13A C 0.24821(11) 0.7406(2) 0.91255(4) 0.0428(4) Uani 1 1 d . . . . .
C14A C 0.25239(12) 0.7322(3) 0.87961(4) 0.0467(5) Uani 1 1 d . . . . .
H14A H 0.296262 0.776066 0.871901 0.056 Uiso 1 1 calc R U . . .
C15A C -0.01023(12) 0.4980(3) 0.89701(5) 0.0620(6) Uani 1 1 d . . . . .
H15A H -0.026097 0.601154 0.884542 0.093 Uiso 1 1 calc R U . . .
H15B H -0.049152 0.469122 0.910286 0.093 Uiso 1 1 calc R U . . .
H15C H -0.004568 0.402212 0.882627 0.093 Uiso 1 1 calc R U . . .
C16A C 0.30252(14) 0.8640(3) 0.96386(5) 0.0684(7) Uani 1 1 d . . . . .
H16A H 0.255455 0.930697 0.963961 0.103 Uiso 1 1 calc R U . . .
H16B H 0.346800 0.932042 0.973465 0.103 Uiso 1 1 calc R U . . .
H16C H 0.299827 0.758199 0.976105 0.103 Uiso 1 1 calc R U . . .
O1B O 0.64551(9) 0.1978(2) 0.46523(4) 0.0666(5) Uani 1 1 d . . . . .
H1B H 0.6122(11) 0.135(4) 0.4508(5) 0.100 Uiso 1 1 calc R U . . .
O2B O 0.28105(8) 0.6879(2) 0.63722(3) 0.0548(4) Uani 1 1 d . . . . .
O4B O 0.50293(9) 0.5651(2) 0.71172(3) 0.0674(5) Uani 1 1 d . . . . .
C1B C 0.60744(11) 0.2530(3) 0.48999(4) 0.0446(5) Uani 1 1 d . . . . .
C2B C 0.52945(12) 0.2197(3) 0.49050(5) 0.0501(5) Uani 1 1 d . . . . .
H2B H 0.500516 0.156750 0.473693 0.060 Uiso 1 1 calc R U . . .
C3B C 0.49397(12) 0.2795(3) 0.51594(5) 0.0518(5) Uani 1 1 d . . . . .
H3B H 0.441197 0.255500 0.515909 0.062 Uiso 1 1 calc R U . . .
C4B C 0.53449(11) 0.3737(2) 0.54142(4) 0.0437(4) Uani 1 1 d . . . . .
C5B C 0.61341(12) 0.4062(3) 0.54047(4) 0.0474(5) Uani 1 1 d . . . . .
H5B H 0.642332 0.469392 0.557253 0.057 Uiso 1 1 calc R U . . .
C6B C 0.65004(12) 0.3469(3) 0.51517(5) 0.0510(5) Uani 1 1 d . . . . .
H6B H 0.702861 0.369908 0.515105 0.061 Uiso 1 1 calc R U . . .
C7B C 0.49220(12) 0.4346(3) 0.56766(5) 0.0497(5) Uani 1 1 d . . . . .
H7B H 0.437831 0.432860 0.563019 0.060 Uiso 1 1 calc R U . . .
C8B C 0.52201(12) 0.4905(3) 0.59656(5) 0.0528(5) Uani 1 1 d . U . . .
H8B H 0.576219 0.500445 0.601116 0.063 Uiso 1 1 calc R U . . .
C9B C 0.47688(12) 0.5393(3) 0.62261(5) 0.0470(5) Uani 1 1 d . U . . .
C10B C 0.39863(12) 0.5932(3) 0.61558(4) 0.0455(5) Uani 1 1 d . . . . .
H10B H 0.374091 0.601949 0.594178 0.055 Uiso 1 1 calc R U . . .
C11B C 0.35806(11) 0.6337(2) 0.64097(4) 0.0427(4) Uani 1 1 d . . . . .
C12B C 0.39449(11) 0.6207(3) 0.67275(4) 0.0474(5) Uani 1 1 d . . . . .
H12B H 0.366926 0.647000 0.689614 0.057 Uiso 1 1 calc R U . . .
C13B C 0.47217(12) 0.5685(3) 0.67953(5) 0.0484(5) Uani 1 1 d . . . . .
C14B C 0.51343(12) 0.5283(3) 0.65457(5) 0.0517(5) Uani 1 1 d . . . . .
H14B H 0.565587 0.493992 0.659210 0.062 Uiso 1 1 calc R U . . .
C15B C 0.24195(12) 0.7266(3) 0.60532(5) 0.0577(6) Uani 1 1 d . . . . .
H15D H 0.270659 0.814827 0.595698 0.087 Uiso 1 1 calc R U . . .
H15E H 0.190103 0.768592 0.606496 0.087 Uiso 1 1 calc R U . . .
H15F H 0.238803 0.622262 0.592306 0.087 Uiso 1 1 calc R U . . .
C16B C 0.57485(15) 0.4732(4) 0.72098(6) 0.0858(9) Uani 1 1 d . . . . .
H16D H 0.569629 0.355403 0.712865 0.129 Uiso 1 1 calc R U . . .
H16E H 0.587284 0.470941 0.744213 0.129 Uiso 1 1 calc R U . . .
H16F H 0.615984 0.531599 0.712103 0.129 Uiso 1 1 calc R U . . .


_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
O1A C1A 1.370(2) . ?
O1A H1A 0.86(3) . ?
O2A C11A 1.384(2) . ?
O2A C15A 1.437(2) . ?
O3A C13A 1.378(2) . ?
O3A C16A 1.422(2) . ?
C1A C6A 1.380(3) . ?
C1A C2A 1.383(3) . ?
C2A C3A 1.381(3) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.395(3) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.392(3) . ?
C4A C7A 1.473(3) . ?
C5A C6A 1.384(3) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A C8A 1.316(3) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.474(3) . ?
C8A H8A 0.9300 . ?
C9A C14A 1.385(3) . ?
C9A C10A 1.409(3) . ?
C10A C11A 1.376(3) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.396(3) . ?
C12A C13A 1.381(3) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.388(3) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
O1B C1B 1.373(2) . ?
O1B H1B 0.90(3) . ?
O2B C11B 1.380(2) . ?
O2B C15B 1.428(2) . ?
O4B C13B 1.366(2) . ?
O4B C16B 1.428(3) . ?
C1B C2B 1.375(3) . ?
C1B C6B 1.386(3) . ?
C2B C3B 1.382(3) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.382(3) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.393(3) . ?
C4B C7B 1.481(3) . ?
C5B C6B 1.387(3) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B C8B 1.308(3) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.479(3) . ?
C8B H8B 0.9300 . ?
C9B C14B 1.387(3) . ?
C9B C10B 1.401(3) . ?
C10B C11B 1.392(3) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.381(3) . ?
C12B C13B 1.387(3) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.383(3) . ?
C14B H14B 0.9300 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 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
C1A O1A H1A 109.5 . . ?
C11A O2A C15A 117.67(16) . . ?
C13A O3A C16A 117.55(17) . . ?
O1A C1A C6A 117.61(18) . . ?
O1A C1A C2A 122.81(18) . . ?
C6A C1A C2A 119.58(18) . . ?
C3A C2A C1A 120.10(18) . . ?
C3A C2A H2A 119.9 . . ?
C1A C2A H2A 119.9 . . ?
C2A C3A C4A 121.55(18) . . ?
C2A C3A H3A 119.2 . . ?
C4A C3A H3A 119.2 . . ?
C5A C4A C3A 117.09(18) . . ?
C5A C4A C7A 119.42(18) . . ?
C3A C4A C7A 123.49(18) . . ?
C6A C5A C4A 121.8(2) . . ?
C6A C5A H5A 119.1 . . ?
C4A C5A H5A 119.1 . . ?
C1A C6A C5A 119.87(19) . . ?
C1A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
C8A C7A C4A 127.7(2) . . ?
C8A C7A H7A 116.2 . . ?
C4A C7A H7A 116.2 . . ?
C7A C8A C9A 127.0(2) . . ?
C7A C8A H8A 116.5 . . ?
C9A C8A H8A 116.5 . . ?
C14A C9A C10A 119.16(17) . . ?
C14A C9A C8A 118.82(18) . . ?
C10A C9A C8A 122.02(18) . . ?
C11A C10A C9A 119.25(18) . . ?
C11A C10A H10A 120.4 . . ?
C9A C10A H10A 120.4 . . ?
C10A C11A O2A 124.02(17) . . ?
C10A C11A C12A 121.64(18) . . ?
O2A C11A C12A 114.34(16) . . ?
C13A C12A C11A 118.71(17) . . ?
C13A C12A H12A 120.6 . . ?
C11A C12A H12A 120.6 . . ?
O3A C13A C12A 124.08(17) . . ?
O3A C13A C14A 115.42(17) . . ?
C12A C13A C14A 120.49(18) . . ?
C9A C14A C13A 120.71(18) . . ?
C9A C14A H14A 119.6 . . ?
C13A C14A H14A 119.6 . . ?
O2A C15A H15A 109.5 . . ?
O2A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
O2A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O3A C16A H16A 109.5 . . ?
O3A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
O3A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C1B O1B H1B 109.5 . . ?
C11B O2B C15B 118.56(15) . . ?
C13B O4B C16B 117.84(17) . . ?
O1B C1B C2B 122.62(18) . . ?
O1B C1B C6B 117.93(18) . . ?
C2B C1B C6B 119.46(17) . . ?
C1B C2B C3B 120.16(19) . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B H2B 119.9 . . ?
C2B C3B C4B 122.02(19) . . ?
C2B C3B H3B 119.0 . . ?
C4B C3B H3B 119.0 . . ?
C3B C4B C5B 116.99(17) . . ?
C3B C4B C7B 118.84(18) . . ?
C5B C4B C7B 124.17(18) . . ?
C6B C5B C4B 121.78(18) . . ?
C6B C5B H5B 119.1 . . ?
C4B C5B H5B 119.1 . . ?
C1B C6B C5B 119.59(19) . . ?
C1B C6B H6B 120.2 . . ?
C5B C6B H6B 120.2 . . ?
C8B C7B C4B 127.9(2) . . ?
C8B C7B H7B 116.1 . . ?
C4B C7B H7B 116.1 . . ?
C7B C8B C9B 125.6(2) . . ?
C7B C8B H8B 117.2 . . ?
C9B C8B H8B 117.2 . . ?
C14B C9B C10B 120.12(18) . . ?
C14B C9B C8B 118.50(18) . . ?
C10B C9B C8B 121.38(18) . . ?
C11B C10B C9B 119.23(17) . . ?
C11B C10B H10B 120.4 . . ?
C9B C10B H10B 120.4 . . ?
O2B C11B C12B 114.85(16) . . ?
O2B C11B C10B 124.76(17) . . ?
C12B C11B C10B 120.39(18) . . ?
C11B C12B C13B 120.07(17) . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
O4B C13B C14B 124.56(19) . . ?
O4B C13B C12B 115.12(17) . . ?
C14B C13B C12B 120.30(18) . . ?
C13B C14B C9B 119.89(19) . . ?
C13B C14B H14B 120.1 . . ?
C9B C14B H14B 120.1 . . ?
O2B C15B H15D 109.5 . . ?
O2B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
O2B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O4B C16B H16D 109.5 . . ?
O4B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
O4B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.034


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
