# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_KB1669_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2541948'
loop_
_audit_author_name
_audit_author_address
'Jagadeesh Babu Nanubolu'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2026-03-28 deposited with the CCDC.	2026-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
2-(4-benzyl-5,7-dimethoxy-1,1,2-trimethyl-1H-inden-3-yl)acetonitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H25 N O2'
_chemical_formula_sum            'C23 H25 N O2'
_chemical_formula_weight         347.44

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.1788(6)
_cell_length_b                   8.0426(4)
_cell_length_c                   19.5290(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.991(2)
_cell_angle_gamma                90
_cell_volume                     1957.25(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    4950
_cell_measurement_theta_min      2.278
_cell_measurement_theta_max      21.243

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24408
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.762
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4476
_reflns_number_gt                2434
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0650P)²+0.2789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4476
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1476
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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_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
O1 O 0.51125(10) 0.13156(19) 0.36135(7) 0.0775(4) Uani 1 1 d . . . . .
O2 O 0.38636(11) 0.35486(17) 0.55008(6) 0.0689(4) Uani 1 1 d . . . . .
N1 N -0.08251(16) 0.1772(3) 0.32417(12) 0.0937(6) Uani 1 1 d . . . . .
C1 C 0.29630(14) 0.1892(2) 0.25671(9) 0.0553(5) Uani 1 1 d . . . . .
C2 C 0.30914(17) 0.0085(3) 0.23573(11) 0.0774(6) Uani 1 1 d . . . . .
H2A H 0.282505 -0.002394 0.183979 0.116 Uiso 1 1 calc R U . . .
H2B H 0.269304 -0.063469 0.256845 0.116 Uiso 1 1 calc R U . . .
H2C H 0.383652 -0.021674 0.253257 0.116 Uiso 1 1 calc R U . . .
C3 C 0.35554(18) 0.3092(3) 0.22109(11) 0.0814(7) Uani 1 1 d . . . . .
H3A H 0.329632 0.293958 0.169540 0.122 Uiso 1 1 calc R U . . .
H3B H 0.431155 0.286648 0.239144 0.122 Uiso 1 1 calc R U . . .
H3C H 0.342720 0.421801 0.232433 0.122 Uiso 1 1 calc R U . . .
C4 C 0.17980(15) 0.2403(2) 0.23572(10) 0.0568(5) Uani 1 1 d . . . . .
C5 C 0.10932(17) 0.2350(3) 0.15823(10) 0.0777(6) Uani 1 1 d . . . . .
H5A H 0.136718 0.310010 0.130236 0.117 Uiso 1 1 calc R U . . .
H5B H 0.037785 0.267538 0.154907 0.117 Uiso 1 1 calc R U . . .
H5C H 0.108254 0.124094 0.139851 0.117 Uiso 1 1 calc R U . . .
C6 C 0.15488(14) 0.2958(2) 0.29311(9) 0.0514(4) Uani 1 1 d . . . . .
C7 C 0.04770(14) 0.3723(2) 0.28740(10) 0.0600(5) Uani 1 1 d . . . . .
H7A H 0.060164 0.470923 0.317586 0.072 Uiso 1 1 calc R U . . .
H7B H 0.012878 0.407305 0.237733 0.072 Uiso 1 1 calc R U . . .
C8 C -0.02502(16) 0.2627(3) 0.30860(11) 0.0633(5) Uani 1 1 d . . . . .
C9 C 0.25021(13) 0.28330(19) 0.35958(9) 0.0470(4) Uani 1 1 d . . . . .
C10 C 0.33309(14) 0.2169(2) 0.33761(9) 0.0502(4) Uani 1 1 d . . . . .
C11 C 0.43404(15) 0.1943(2) 0.38739(10) 0.0571(5) Uani 1 1 d . . . . .
C12 C 0.61951(16) 0.1369(4) 0.40693(14) 0.1026(9) Uani 1 1 d . . . . .
H12A H 0.665176 0.098216 0.380713 0.154 Uiso 1 1 calc R U . . .
H12B H 0.628375 0.066938 0.448305 0.154 Uiso 1 1 calc R U . . .
H12C H 0.638404 0.249117 0.422688 0.154 Uiso 1 1 calc R U . . .
C13 C 0.45322(15) 0.2376(2) 0.45930(10) 0.0588(5) Uani 1 1 d . . . . .
H13 H 0.520718 0.221302 0.493299 0.071 Uiso 1 1 calc R U . . .
C14 C 0.37117(15) 0.3053(2) 0.48002(9) 0.0535(5) Uani 1 1 d . . . . .
C15 C 0.49215(17) 0.3477(3) 0.60085(10) 0.0769(6) Uani 1 1 d . . . . .
H15A H 0.515012 0.233943 0.608531 0.115 Uiso 1 1 calc R U . . .
H15B H 0.492490 0.395841 0.645916 0.115 Uiso 1 1 calc R U . . .
H15C H 0.540210 0.408654 0.582309 0.115 Uiso 1 1 calc R U . . .
C16 C 0.26690(14) 0.32868(19) 0.43165(9) 0.0476(4) Uani 1 1 d . . . . .
C17 C 0.18224(14) 0.3999(2) 0.45969(9) 0.0522(4) Uani 1 1 d . . . . .
H17A H 0.197107 0.362714 0.509241 0.063 Uiso 1 1 calc R U . . .
H17B H 0.113420 0.353554 0.431367 0.063 Uiso 1 1 calc R U . . .
C18 C 0.17214(13) 0.5876(2) 0.45835(8) 0.0476(4) Uani 1 1 d . . . . .
C19 C 0.20633(14) 0.6867(2) 0.41194(10) 0.0582(5) Uani 1 1 d . . . . .
H19 H 0.238428 0.637733 0.381022 0.070 Uiso 1 1 calc R U . . .
C20 C 0.19328(16) 0.8573(2) 0.41107(11) 0.0678(5) Uani 1 1 d . . . . .
H20 H 0.216827 0.922256 0.379813 0.081 Uiso 1 1 calc R U . . .
C21 C 0.14549(16) 0.9314(2) 0.45638(12) 0.0705(6) Uani 1 1 d . . . . .
H21 H 0.136079 1.046086 0.455363 0.085 Uiso 1 1 calc R U . . .
C22 C 0.11189(15) 0.8359(2) 0.50290(11) 0.0666(5) Uani 1 1 d . . . . .
H22 H 0.080093 0.885654 0.533814 0.080 Uiso 1 1 calc R U . . .
C23 C 0.12525(14) 0.6658(2) 0.50384(9) 0.0555(5) Uani 1 1 d . . . . .
H23 H 0.102291 0.602006 0.535720 0.067 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
O1 C11 1.373(2) . ?
O1 C12 1.415(2) . ?
O2 C14 1.3758(19) . ?
O2 C15 1.425(2) . ?
N1 C8 1.136(2) . ?
C1 C10 1.511(2) . ?
C1 C4 1.511(3) . ?
C1 C2 1.534(3) . ?
C1 C3 1.542(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C6 1.343(2) . ?
C4 C5 1.497(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C9 1.487(2) . ?
C6 C7 1.511(2) . ?
C7 C8 1.458(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C16 1.400(2) . ?
C9 C10 1.403(2) . ?
C10 C11 1.381(2) . ?
C11 C13 1.388(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9300 . ?
C14 C16 1.404(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.507(2) . ?
C17 C18 1.515(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C23 1.387(2) . ?
C18 C19 1.388(2) . ?
C19 C20 1.382(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?

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 O1 C12 118.21(15) . . ?
C14 O2 C15 118.23(15) . . ?
C10 C1 C4 101.27(14) . . ?
C10 C1 C2 113.15(15) . . ?
C4 C1 C2 112.08(15) . . ?
C10 C1 C3 110.00(14) . . ?
C4 C1 C3 109.04(16) . . ?
C2 C1 C3 110.89(16) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 127.86(18) . . ?
C6 C4 C1 111.52(16) . . ?
C5 C4 C1 120.52(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C9 109.85(15) . . ?
C4 C6 C7 123.39(16) . . ?
C9 C6 C7 126.57(15) . . ?
C8 C7 C6 114.70(15) . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C7 179.1(2) . . ?
C16 C9 C10 121.56(16) . . ?
C16 C9 C6 132.17(15) . . ?
C10 C9 C6 106.23(14) . . ?
C11 C10 C9 120.17(15) . . ?
C11 C10 C1 128.66(15) . . ?
C9 C10 C1 111.05(15) . . ?
O1 C11 C10 116.61(15) . . ?
O1 C11 C13 123.65(17) . . ?
C10 C11 C13 119.73(16) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 119.50(17) . . ?
C14 C13 H13 120.3 . . ?
C11 C13 H13 120.3 . . ?
O2 C14 C13 122.03(16) . . ?
O2 C14 C16 115.09(15) . . ?
C13 C14 C16 122.89(15) . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 C14 116.14(15) . . ?
C9 C16 C17 124.86(16) . . ?
C14 C16 C17 119.00(14) . . ?
C16 C17 C18 116.35(14) . . ?
C16 C17 H17A 108.2 . . ?
C18 C17 H17A 108.2 . . ?
C16 C17 H17B 108.2 . . ?
C18 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C23 C18 C19 117.71(16) . . ?
C23 C18 C17 119.72(15) . . ?
C19 C18 C17 122.56(15) . . ?
C20 C19 C18 120.84(17) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 120.17(18) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.87(18) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.88(18) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 121.53(17) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?

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
C10 C1 C4 C6 2.77(19) . . . . ?
C2 C1 C4 C6 123.66(17) . . . . ?
C3 C1 C4 C6 -113.18(17) . . . . ?
C10 C1 C4 C5 179.32(16) . . . . ?
C2 C1 C4 C5 -59.8(2) . . . . ?
C3 C1 C4 C5 63.4(2) . . . . ?
C5 C4 C6 C9 -178.10(18) . . . . ?
C1 C4 C6 C9 -1.9(2) . . . . ?
C5 C4 C6 C7 -2.9(3) . . . . ?
C1 C4 C6 C7 173.29(16) . . . . ?
C4 C6 C7 C8 102.8(2) . . . . ?
C9 C6 C7 C8 -82.9(2) . . . . ?
C4 C6 C9 C16 177.79(17) . . . . ?
C7 C6 C9 C16 2.8(3) . . . . ?
C4 C6 C9 C10 0.03(19) . . . . ?
C7 C6 C9 C10 -174.93(16) . . . . ?
C16 C9 C10 C11 0.2(3) . . . . ?
C6 C9 C10 C11 178.23(15) . . . . ?
C16 C9 C10 C1 -176.25(15) . . . . ?
C6 C9 C10 C1 1.81(18) . . . . ?
C4 C1 C10 C11 -178.78(18) . . . . ?
C2 C1 C10 C11 61.1(2) . . . . ?
C3 C1 C10 C11 -63.5(2) . . . . ?
C4 C1 C10 C9 -2.73(18) . . . . ?
C2 C1 C10 C9 -122.86(17) . . . . ?
C3 C1 C10 C9 112.51(18) . . . . ?
C12 O1 C11 C10 167.9(2) . . . . ?
C12 O1 C11 C13 -10.9(3) . . . . ?
C9 C10 C11 O1 -178.85(16) . . . . ?
C1 C10 C11 O1 -3.1(3) . . . . ?
C9 C10 C11 C13 0.0(3) . . . . ?
C1 C10 C11 C13 175.71(17) . . . . ?
O1 C11 C13 C14 177.80(17) . . . . ?
C10 C11 C13 C14 -0.9(3) . . . . ?
C15 O2 C14 C13 5.0(3) . . . . ?
C15 O2 C14 C16 -174.90(16) . . . . ?
C11 C13 C14 O2 -178.13(16) . . . . ?
C11 C13 C14 C16 1.8(3) . . . . ?
C10 C9 C16 C14 0.6(2) . . . . ?
C6 C9 C16 C14 -176.89(16) . . . . ?
C10 C9 C16 C17 -179.69(15) . . . . ?
C6 C9 C16 C17 2.8(3) . . . . ?
O2 C14 C16 C9 178.34(14) . . . . ?
C13 C14 C16 C9 -1.6(3) . . . . ?
O2 C14 C16 C17 -1.4(2) . . . . ?
C13 C14 C16 C17 178.67(16) . . . . ?
C9 C16 C17 C18 -90.4(2) . . . . ?
C14 C16 C17 C18 89.36(19) . . . . ?
C16 C17 C18 C23 -158.08(15) . . . . ?
C16 C17 C18 C19 23.2(2) . . . . ?
C23 C18 C19 C20 -0.4(3) . . . . ?
C17 C18 C19 C20 178.37(17) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
C21 C22 C23 C18 -0.1(3) . . . . ?
C19 C18 C23 C22 0.6(3) . . . . ?
C17 C18 C23 C22 -178.21(16) . . . . ?

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.034


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3: Hexane'
