# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_RT47
_database_code_depnum_ccdc_archive 'CCDC 1484692'
_audit_update_record             
;
2016-06-11 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXTL
_chemical_name_systematic        
(5-Ethyl-2-hydroxyphenyl)(2'-hydroxy-[1,1':3',1''-terphenyl]-5'-yl)methanone
_chemical_name_common            ?
_chemical_melting_point          427
_chemical_formula_moiety         'C27 H22 O3'
_chemical_formula_sum            'C27 H22 O3'
_chemical_formula_weight         394.45

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   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.4924(9)
_cell_length_b                   8.6494(5)
_cell_length_c                   20.0211(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.311(4)
_cell_angle_gamma                90.00
_cell_volume                     2086.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5706
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      22.65

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9762
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'PHOTON 100 CMOS'
_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            58124
_diffrn_reflns_av_R_equivalents  0.1692
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         26.07
_reflns_number_total             4126
_reflns_number_gt                2500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0455P)²+0.6453P] 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         4126
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.47074(17) 0.6601(2) 0.40636(10) 0.0273(5) Uani 1 1 d . . .
O1 O 0.41232(11) 0.76456(16) 0.42113(7) 0.0340(4) Uani 1 1 d . . .
C2 C 0.58183(16) 0.6310(2) 0.45245(9) 0.0269(5) Uani 1 1 d . . .
C3 C 0.63436(18) 0.7461(2) 0.49930(10) 0.0337(5) Uani 1 1 d . . .
C4 C 0.74077(19) 0.7212(3) 0.54056(11) 0.0435(6) Uani 1 1 d . . .
H4 H 0.7776 0.7997 0.5704 0.052 Uiso 1 1 calc R . .
C5 C 0.79274(19) 0.5822(3) 0.53810(11) 0.0446(6) Uani 1 1 d . . .
H5 H 0.8648 0.5671 0.5668 0.054 Uiso 1 1 calc R . .
C6 C 0.74207(18) 0.4631(3) 0.49452(11) 0.0386(6) Uani 1 1 d . . .
C7 C 0.63736(17) 0.4907(2) 0.45263(11) 0.0332(5) Uani 1 1 d . . .
H7 H 0.6015 0.4116 0.4228 0.040 Uiso 1 1 calc R . .
O2 O 0.58611(13) 0.88328(18) 0.50508(8) 0.0501(5) Uani 1 1 d . . .
H2 H 0.5215 0.8833 0.4800 0.075 Uiso 1 1 calc R . .
C8 C 0.8010(2) 0.3125(3) 0.49111(14) 0.0595(7) Uani 1 1 d . . .
H8A H 0.8565 0.2952 0.5353 0.071 Uiso 1 1 calc R . .
H8B H 0.7472 0.2276 0.4842 0.071 Uiso 1 1 calc R . .
C9 C 0.8572(3) 0.3109(4) 0.43371(19) 0.1109(14) Uani 1 1 d . . .
H9A H 0.8025 0.3275 0.3899 0.166 Uiso 1 1 calc R . .
H9B H 0.8930 0.2117 0.4329 0.166 Uiso 1 1 calc R . .
H9C H 0.9124 0.3925 0.4412 0.166 Uiso 1 1 calc R . .
C10 C 0.42666(16) 0.5743(2) 0.34090(10) 0.0266(5) Uani 1 1 d . . .
C11 C 0.31229(17) 0.5625(2) 0.31513(10) 0.0284(5) Uani 1 1 d . . .
H11 H 0.2665 0.5951 0.3429 0.034 Uiso 1 1 calc R . .
C12 C 0.26369(16) 0.5044(2) 0.24983(10) 0.0278(5) Uani 1 1 d . . .
C13 C 0.33305(17) 0.4548(2) 0.20894(10) 0.0282(5) Uani 1 1 d . . .
C14 C 0.44878(16) 0.4617(2) 0.23392(10) 0.0271(5) Uani 1 1 d . . .
C15 C 0.49348(16) 0.5221(2) 0.29978(10) 0.0276(5) Uani 1 1 d . . .
H15 H 0.5710 0.5279 0.3170 0.033 Uiso 1 1 calc R . .
C16 C 0.14084(17) 0.4954(2) 0.22427(11) 0.0308(5) Uani 1 1 d . . .
C17 C 0.08005(19) 0.4061(3) 0.25853(13) 0.0432(6) Uani 1 1 d . . .
H17 H 0.1166 0.3503 0.2983 0.052 Uiso 1 1 calc R . .
C18 C -0.0349(2) 0.3987(3) 0.23424(16) 0.0598(8) Uani 1 1 d . . .
H18 H -0.0762 0.3388 0.2578 0.072 Uiso 1 1 calc R . .
C19 C -0.0880(2) 0.4792(3) 0.17574(17) 0.0628(8) Uani 1 1 d . . .
H19 H -0.1655 0.4728 0.1589 0.075 Uiso 1 1 calc R . .
C20 C -0.0291(2) 0.5686(3) 0.14186(14) 0.0537(7) Uani 1 1 d . . .
H20 H -0.0662 0.6237 0.1020 0.064 Uiso 1 1 calc R . .
C21 C 0.08468(19) 0.5782(3) 0.16611(11) 0.0420(6) Uani 1 1 d . . .
H21 H 0.1247 0.6414 0.1431 0.050 Uiso 1 1 calc R . .
O3 O 0.29250(12) 0.39698(17) 0.14425(7) 0.0373(4) Uani 1 1 d . . .
H3 H 0.2254 0.3777 0.1376 0.056 Uiso 1 1 calc R . .
C22 C 0.52286(16) 0.3979(2) 0.19362(10) 0.0297(5) Uani 1 1 d . . .
C23 C 0.6067(2) 0.2962(3) 0.22597(13) 0.0468(6) Uani 1 1 d . . .
H23 H 0.6168 0.2730 0.2731 0.056 Uiso 1 1 calc R . .
C24 C 0.6756(2) 0.2283(3) 0.19061(16) 0.0610(8) Uani 1 1 d . . .
H24 H 0.7315 0.1596 0.2135 0.073 Uiso 1 1 calc R . .
C25 C 0.6618(2) 0.2617(3) 0.12174(15) 0.0553(7) Uani 1 1 d . . .
H25 H 0.7072 0.2141 0.0970 0.066 Uiso 1 1 calc R . .
C26 C 0.5823(2) 0.3642(3) 0.08959(13) 0.0554(7) Uani 1 1 d . . .
H26 H 0.5745 0.3898 0.0429 0.066 Uiso 1 1 calc R . .
C27 C 0.51292(19) 0.4310(3) 0.12487(11) 0.0458(6) Uani 1 1 d . . .
H27 H 0.4578 0.5005 0.1015 0.055 Uiso 1 1 calc R . .


_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 O1 1.245(2) 1 ?
C1 O1 1.245(2) . ?
C1 C2 1.471(3) . ?
C1 C10 1.480(3) . ?
C2 C7 1.397(3) . ?
C2 C3 1.406(3) . ?
C3 O2 1.350(2) . ?
C3 C4 1.384(3) . ?
C4 C5 1.374(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.376(3) . ?
C6 C8 1.507(3) . ?
C7 H7 0.9400 . ?
O2 H2 0.8300 . ?
C8 C9 1.496(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C11 1.389(3) . ?
C10 C15 1.393(3) . ?
C11 C12 1.382(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.407(3) . ?
C12 C16 1.486(3) . ?
C13 O3 1.356(2) . ?
C13 C14 1.401(3) . ?
C14 C15 1.391(3) . ?
C14 C22 1.485(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.385(3) . ?
C16 C21 1.389(3) . ?
C17 C18 1.391(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.374(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.365(4) . ?
C19 H19 0.9400 . ?
C20 C21 1.378(3) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
O3 H3 0.8300 . ?
C22 C27 1.379(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.381(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.360(4) . ?
C25 H25 0.9400 . ?
C26 C27 1.382(3) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?

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
O1 C1 C2 119.35(17) 1 . ?
O1 C1 C2 119.35(17) . . ?
O1 C1 C10 118.03(18) 1 . ?
O1 C1 C10 118.03(18) . . ?
C2 C1 C10 122.57(18) . . ?
C7 C2 C3 117.99(18) . . ?
C7 C2 C1 122.38(18) . . ?
C3 C2 C1 119.61(18) . . ?
O2 C3 C4 117.75(19) . . ?
O2 C3 C2 122.64(18) . . ?
C4 C3 C2 119.6(2) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 122.0(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 117.2(2) . . ?
C7 C6 C8 121.3(2) . . ?
C5 C6 C8 121.5(2) . . ?
C6 C7 C2 122.9(2) . . ?
C6 C7 H7 118.5 . . ?
C2 C7 H7 118.5 . . ?
C3 O2 H2 109.5 . . ?
C9 C8 C6 112.1(2) . . ?
C9 C8 H8A 109.2 . . ?
C6 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C6 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 118.36(18) . . ?
C11 C10 C1 118.12(18) . . ?
C15 C10 C1 123.01(18) . . ?
C12 C11 C10 121.99(18) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 118.49(18) . . ?
C11 C12 C16 120.03(18) . . ?
C13 C12 C16 121.48(18) . . ?
O3 C13 C14 116.54(17) . . ?
O3 C13 C12 122.43(18) . . ?
C14 C13 C12 121.02(18) . . ?
C15 C14 C13 118.20(18) . . ?
C15 C14 C22 120.18(18) . . ?
C13 C14 C22 121.51(17) . . ?
C14 C15 C10 121.91(18) . . ?
C14 C15 H15 119.0 . . ?
C10 C15 H15 119.0 . . ?
C17 C16 C21 118.7(2) . . ?
C17 C16 C12 120.67(19) . . ?
C21 C16 C12 120.58(19) . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.7(2) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C13 O3 H3 109.5 . . ?
C27 C22 C23 117.0(2) . . ?
C27 C22 C14 124.06(19) . . ?
C23 C22 C14 118.89(18) . . ?
C24 C23 C22 121.7(2) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 121.3(2) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?

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
C2 C1 O1 O1 0.0(2) . . . 1 ?
C10 C1 O1 O1 0.00(17) . . . 1 ?
O1 C1 C2 C7 159.33(18) 1 . . . ?
O1 C1 C2 C7 159.33(18) . . . . ?
C10 C1 C2 C7 -23.4(3) . . . . ?
O1 C1 C2 C3 -19.4(3) 1 . . . ?
O1 C1 C2 C3 -19.4(3) . . . . ?
C10 C1 C2 C3 157.93(18) . . . . ?
C7 C2 C3 O2 -177.45(19) . . . . ?
C1 C2 C3 O2 1.3(3) . . . . ?
C7 C2 C3 C4 4.0(3) . . . . ?
C1 C2 C3 C4 -177.25(19) . . . . ?
O2 C3 C4 C5 178.3(2) . . . . ?
C2 C3 C4 C5 -3.1(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C4 C5 C6 C8 178.6(2) . . . . ?
C5 C6 C7 C2 0.1(3) . . . . ?
C8 C6 C7 C2 -177.5(2) . . . . ?
C3 C2 C7 C6 -2.6(3) . . . . ?
C1 C2 C7 C6 178.73(19) . . . . ?
C7 C6 C8 C9 82.8(3) . . . . ?
C5 C6 C8 C9 -94.7(3) . . . . ?
O1 C1 C10 C11 -27.5(3) 1 . . . ?
O1 C1 C10 C11 -27.5(3) . . . . ?
C2 C1 C10 C11 155.14(18) . . . . ?
O1 C1 C10 C15 144.08(19) 1 . . . ?
O1 C1 C10 C15 144.08(19) . . . . ?
C2 C1 C10 C15 -33.2(3) . . . . ?
C15 C10 C11 C12 -1.5(3) . . . . ?
C1 C10 C11 C12 170.50(18) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C10 C11 C12 C16 -179.47(18) . . . . ?
C11 C12 C13 O3 -179.70(18) . . . . ?
C16 C12 C13 O3 0.3(3) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C16 C12 C13 C14 -179.06(18) . . . . ?
O3 C13 C14 C15 179.22(17) . . . . ?
C12 C13 C14 C15 -1.4(3) . . . . ?
O3 C13 C14 C22 -4.5(3) . . . . ?
C12 C13 C14 C22 174.91(18) . . . . ?
C13 C14 C15 C10 0.4(3) . . . . ?
C22 C14 C15 C10 -175.96(17) . . . . ?
C11 C10 C15 C14 1.0(3) . . . . ?
C1 C10 C15 C14 -170.56(18) . . . . ?
C11 C12 C16 C17 -61.1(3) . . . . ?
C13 C12 C16 C17 118.8(2) . . . . ?
C11 C12 C16 C21 118.0(2) . . . . ?
C13 C12 C16 C21 -62.1(3) . . . . ?
C21 C16 C17 C18 0.8(3) . . . . ?
C12 C16 C17 C18 179.9(2) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C19 C20 C21 C16 1.1(3) . . . . ?
C17 C16 C21 C20 -1.6(3) . . . . ?
C12 C16 C21 C20 179.3(2) . . . . ?
C15 C14 C22 C27 -133.7(2) . . . . ?
C13 C14 C22 C27 50.1(3) . . . . ?
C15 C14 C22 C23 47.5(3) . . . . ?
C13 C14 C22 C23 -128.7(2) . . . . ?
C27 C22 C23 C24 -1.5(3) . . . . ?
C14 C22 C23 C24 177.5(2) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 1.6(4) . . . . ?
C24 C25 C26 C27 -2.1(4) . . . . ?
C23 C22 C27 C26 0.9(3) . . . . ?
C14 C22 C27 C26 -178.0(2) . . . . ?
C25 C26 C27 C22 0.9(4) . . . . ?

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
O2 H2 O1 0.83 1.86 2.582(2) 144.7 1
O3 H3 O1 0.83 2.06 2.7934(19) 147.5 2_545
O2 H2 O2 0.83 2.49 2.918(3) 113.4 3_676

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.07
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.041
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'hexane/ethyl acetate'
