# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_BP
_database_code_depnum_ccdc_archive 'CCDC 2358861'
loop_
_audit_author_name
_audit_author_address
'Isao Yoshikawa'
;IIs Univ of Tokyo
Japan
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H34 N4 O2'
_chemical_formula_sum            'C50 H34 N4 O2'
_chemical_formula_weight         722.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   17.3879(3)
_cell_length_b                   7.72700(10)
_cell_length_c                   27.0872(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.9551(16)
_cell_angle_gamma                90
_cell_volume                     3625.73(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    14154
_cell_measurement_theta_min      3.2400
_cell_measurement_theta_max      72.3520

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.642
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_T_min  0.87293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            18766
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.275
_diffrn_reflns_theta_max         72.845
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3580
_reflns_number_gt                3367
_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       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.0520P)²+2.0793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3580
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.38516(5) 0.27875(11) 0.01438(3) 0.0320(2) Uani 1 1 d . . . . .
H1 H 0.4344(9) 0.298(2) 0.0367(6) 0.048 Uiso 1 1 d . U . . .
C1 C 0.33624(7) 0.21511(14) 0.04591(4) 0.0280(2) Uani 1 1 d . . . . .
C2 C 0.26175(6) 0.16241(14) 0.02709(4) 0.0280(2) Uani 1 1 d . . . . .
C3 C 0.21203(7) 0.10025(15) 0.06085(4) 0.0303(3) Uani 1 1 d . . . . .
H2 H 0.161610 0.064094 0.048896 0.036 Uiso 1 1 calc R U . . .
C4 C 0.23382(7) 0.08950(15) 0.11134(5) 0.0331(3) Uani 1 1 d . . . . .
H3 H 0.198147 0.049532 0.133435 0.040 Uiso 1 1 calc R U . . .
C5 C 0.30740(7) 0.13705(15) 0.12923(4) 0.0324(3) Uani 1 1 d . . . . .
H4 H 0.322637 0.127719 0.163658 0.039 Uiso 1 1 calc R U . . .
C6 C 0.35985(7) 0.19905(14) 0.09699(4) 0.0292(3) Uani 1 1 d . . . . .
C7 C 0.43837(7) 0.23723(14) 0.11627(4) 0.0303(3) Uani 1 1 d . . . . .
H5 H 0.452803 0.222793 0.150655 0.036 Uiso 1 1 calc R U . . .
N1 N 0.48917(6) 0.29057(12) 0.08759(4) 0.0302(2) Uani 1 1 d . . . . .
C8 C 0.56692(7) 0.32081(14) 0.10499(4) 0.0291(2) Uani 1 1 d . . . . .
C9 C 0.61254(7) 0.40343(14) 0.07207(4) 0.0298(3) Uani 1 1 d . . . . .
H6 H 0.589943 0.440090 0.040619 0.036 Uiso 1 1 calc R U . . .
C10 C 0.69026(7) 0.43241(14) 0.08479(4) 0.0296(3) Uani 1 1 d . . . . .
H7 H 0.720483 0.490661 0.062372 0.036 Uiso 1 1 calc R U . . .
C11 C 0.72414(7) 0.37632(14) 0.13034(4) 0.0286(2) Uani 1 1 d . . . . .
C12 C 0.67877(7) 0.29828(15) 0.16399(4) 0.0314(3) Uani 1 1 d . . . . .
H8 H 0.701443 0.263245 0.195573 0.038 Uiso 1 1 calc R U . . .
C13 C 0.60075(7) 0.27159(15) 0.15155(5) 0.0319(3) Uani 1 1 d . . . . .
H9 H 0.570027 0.219510 0.174816 0.038 Uiso 1 1 calc R U . . .
N2 N 0.80534(6) 0.39008(12) 0.14167(4) 0.0292(2) Uani 1 1 d . . . . .
C14 C 0.86103(7) 0.32144(14) 0.11274(4) 0.0278(2) Uani 1 1 d . . . . .
C15 C 0.85161(7) 0.24480(15) 0.06612(4) 0.0304(3) Uani 1 1 d . . . . .
H10 H 0.802026 0.232753 0.048778 0.036 Uiso 1 1 calc R U . . .
C16 C 0.91765(7) 0.18672(16) 0.04602(4) 0.0337(3) Uani 1 1 d . . . . .
H11 H 0.913018 0.133711 0.014260 0.040 Uiso 1 1 calc R U . . .
C17 C 0.99071(7) 0.20409(16) 0.07121(5) 0.0353(3) Uani 1 1 d . . . . .
H12 H 1.034780 0.163343 0.056318 0.042 Uiso 1 1 calc R U . . .
C18 C 0.99972(7) 0.27983(15) 0.11756(5) 0.0326(3) Uani 1 1 d . . . . .
H13 H 1.049508 0.291339 0.134653 0.039 Uiso 1 1 calc R U . . .
C19 C 0.93416(7) 0.33923(14) 0.13881(4) 0.0288(2) Uani 1 1 d . . . . .
C20 C 0.92268(7) 0.42467(15) 0.18509(4) 0.0300(3) Uani 1 1 d . . . . .
C21 C 0.97316(8) 0.48430(16) 0.22456(4) 0.0353(3) Uani 1 1 d . . . . .
H14 H 1.027175 0.465305 0.224841 0.042 Uiso 1 1 calc R U . . .
C22 C 0.94302(9) 0.57102(16) 0.26296(5) 0.0399(3) Uani 1 1 d . . . . .
H15 H 0.976648 0.612037 0.289933 0.048 Uiso 1 1 calc R U . . .
C23 C 0.86352(9) 0.59941(16) 0.26271(5) 0.0398(3) Uani 1 1 d . . . . .
H16 H 0.844312 0.660435 0.289505 0.048 Uiso 1 1 calc R U . . .
C24 C 0.81196(8) 0.54082(16) 0.22437(4) 0.0360(3) Uani 1 1 d . . . . .
H17 H 0.757991 0.559753 0.224515 0.043 Uiso 1 1 calc R U . . .
C25 C 0.84273(7) 0.45291(15) 0.18560(4) 0.0301(3) 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
O1 C1 1.3493(13) . ?
O1 H1 1.016(16) . ?
C1 C2 1.4103(16) . ?
C1 C6 1.4142(17) . ?
C2 C3 1.3968(15) . ?
C2 C2 1.489(2) 2 ?
C3 C4 1.3897(18) . ?
C3 H2 0.9500 . ?
C4 C5 1.3782(18) . ?
C4 H3 0.9500 . ?
C5 C6 1.4005(15) . ?
C5 H4 0.9500 . ?
C6 C7 1.4494(17) . ?
C7 N1 1.2931(15) . ?
C7 H5 0.9500 . ?
N1 C8 1.4122(15) . ?
C8 C13 1.3977(17) . ?
C8 C9 1.3979(16) . ?
C9 C10 1.3837(16) . ?
C9 H6 0.9500 . ?
C10 C11 1.3900(17) . ?
C10 H7 0.9500 . ?
C11 C12 1.3930(16) . ?
C11 N2 1.4227(15) . ?
C12 C13 1.3848(17) . ?
C12 H8 0.9500 . ?
C13 H9 0.9500 . ?
N2 C25 1.3931(15) . ?
N2 C14 1.4015(14) . ?
C14 C15 1.3917(16) . ?
C14 C19 1.4070(16) . ?
C15 C16 1.3872(16) . ?
C15 H10 0.9500 . ?
C16 C17 1.3957(18) . ?
C16 H11 0.9500 . ?
C17 C18 1.3816(18) . ?
C17 H12 0.9500 . ?
C18 C19 1.3982(16) . ?
C18 H13 0.9500 . ?
C19 C20 1.4459(16) . ?
C20 C21 1.4011(17) . ?
C20 C25 1.4085(17) . ?
C21 C22 1.3784(19) . ?
C21 H14 0.9500 . ?
C22 C23 1.399(2) . ?
C22 H15 0.9500 . ?
C23 C24 1.3880(19) . ?
C23 H16 0.9500 . ?
C24 C25 1.3955(17) . ?
C24 H17 0.9500 . ?

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
C1 O1 H1 102.8(9) . . ?
O1 C1 C2 119.07(10) . . ?
O1 C1 C6 120.38(10) . . ?
C2 C1 C6 120.54(10) . . ?
C3 C2 C1 117.63(11) . . ?
C3 C2 C2 120.83(12) . 2 ?
C1 C2 C2 121.43(11) . 2 ?
C4 C3 C2 122.22(11) . . ?
C4 C3 H2 118.9 . . ?
C2 C3 H2 118.9 . . ?
C5 C4 C3 119.73(11) . . ?
C5 C4 H3 120.1 . . ?
C3 C4 H3 120.1 . . ?
C4 C5 C6 120.44(11) . . ?
C4 C5 H4 119.8 . . ?
C6 C5 H4 119.8 . . ?
C5 C6 C1 119.36(11) . . ?
C5 C6 C7 119.26(11) . . ?
C1 C6 C7 121.30(10) . . ?
N1 C7 C6 121.29(11) . . ?
N1 C7 H5 119.4 . . ?
C6 C7 H5 119.4 . . ?
C7 N1 C8 122.42(10) . . ?
C13 C8 C9 118.83(11) . . ?
C13 C8 N1 124.90(10) . . ?
C9 C8 N1 116.26(10) . . ?
C10 C9 C8 120.72(11) . . ?
C10 C9 H6 119.6 . . ?
C8 C9 H6 119.6 . . ?
C9 C10 C11 120.03(10) . . ?
C9 C10 H7 120.0 . . ?
C11 C10 H7 120.0 . . ?
C10 C11 C12 119.69(11) . . ?
C10 C11 N2 120.31(10) . . ?
C12 C11 N2 119.92(10) . . ?
C13 C12 C11 120.24(11) . . ?
C13 C12 H8 119.9 . . ?
C11 C12 H8 119.9 . . ?
C12 C13 C8 120.40(11) . . ?
C12 C13 H9 119.8 . . ?
C8 C13 H9 119.8 . . ?
C25 N2 C14 108.39(9) . . ?
C25 N2 C11 126.26(10) . . ?
C14 N2 C11 124.88(10) . . ?
C15 C14 N2 129.47(11) . . ?
C15 C14 C19 121.84(11) . . ?
N2 C14 C19 108.69(10) . . ?
C16 C15 C14 117.21(11) . . ?
C16 C15 H10 121.4 . . ?
C14 C15 H10 121.4 . . ?
C15 C16 C17 121.77(11) . . ?
C15 C16 H11 119.1 . . ?
C17 C16 H11 119.1 . . ?
C18 C17 C16 120.79(11) . . ?
C18 C17 H12 119.6 . . ?
C16 C17 H12 119.6 . . ?
C17 C18 C19 118.73(11) . . ?
C17 C18 H13 120.6 . . ?
C19 C18 H13 120.6 . . ?
C18 C19 C14 119.66(11) . . ?
C18 C19 C20 133.27(11) . . ?
C14 C19 C20 107.06(10) . . ?
C21 C20 C25 119.70(11) . . ?
C21 C20 C19 133.42(12) . . ?
C25 C20 C19 106.83(10) . . ?
C22 C21 C20 118.79(12) . . ?
C22 C21 H14 120.6 . . ?
C20 C21 H14 120.6 . . ?
C21 C22 C23 120.83(12) . . ?
C21 C22 H15 119.6 . . ?
C23 C22 H15 119.6 . . ?
C24 C23 C22 121.77(12) . . ?
C24 C23 H16 119.1 . . ?
C22 C23 H16 119.1 . . ?
C23 C24 C25 117.19(12) . . ?
C23 C24 H17 121.4 . . ?
C25 C24 H17 121.4 . . ?
N2 C25 C24 129.16(11) . . ?
N2 C25 C20 109.02(10) . . ?
C24 C25 C20 121.71(11) . . ?

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 C1 C2 C3 -178.79(9) . . . . ?
C6 C1 C2 C3 2.19(16) . . . . ?
O1 C1 C2 C2 4.92(13) . . . 2 ?
C6 C1 C2 C2 -174.10(8) . . . 2 ?
C1 C2 C3 C4 0.01(17) . . . . ?
C2 C2 C3 C4 176.32(9) 2 . . . ?
C2 C3 C4 C5 -1.70(18) . . . . ?
C3 C4 C5 C6 1.16(18) . . . . ?
C4 C5 C6 C1 1.01(17) . . . . ?
C4 C5 C6 C7 -175.93(10) . . . . ?
O1 C1 C6 C5 178.28(10) . . . . ?
C2 C1 C6 C5 -2.72(16) . . . . ?
O1 C1 C6 C7 -4.84(16) . . . . ?
C2 C1 C6 C7 174.16(10) . . . . ?
C5 C6 C7 N1 178.25(10) . . . . ?
C1 C6 C7 N1 1.37(17) . . . . ?
C6 C7 N1 C8 -176.92(10) . . . . ?
C7 N1 C8 C13 10.93(18) . . . . ?
C7 N1 C8 C9 -170.35(10) . . . . ?
C13 C8 C9 C10 1.55(17) . . . . ?
N1 C8 C9 C10 -177.26(10) . . . . ?
C8 C9 C10 C11 1.21(17) . . . . ?
C9 C10 C11 C12 -3.02(17) . . . . ?
C9 C10 C11 N2 173.71(10) . . . . ?
C10 C11 C12 C13 2.06(17) . . . . ?
N2 C11 C12 C13 -174.68(10) . . . . ?
C11 C12 C13 C8 0.72(18) . . . . ?
C9 C8 C13 C12 -2.51(17) . . . . ?
N1 C8 C13 C12 176.19(11) . . . . ?
C10 C11 N2 C25 133.81(12) . . . . ?
C12 C11 N2 C25 -49.48(16) . . . . ?
C10 C11 N2 C14 -54.94(15) . . . . ?
C12 C11 N2 C14 121.77(12) . . . . ?
C25 N2 C14 C15 -179.88(11) . . . . ?
C11 N2 C14 C15 7.54(18) . . . . ?
C25 N2 C14 C19 0.66(12) . . . . ?
C11 N2 C14 C19 -171.92(10) . . . . ?
N2 C14 C15 C16 -179.67(11) . . . . ?
C19 C14 C15 C16 -0.27(17) . . . . ?
C14 C15 C16 C17 -0.08(17) . . . . ?
C15 C16 C17 C18 0.27(18) . . . . ?
C16 C17 C18 C19 -0.10(17) . . . . ?
C17 C18 C19 C14 -0.24(16) . . . . ?
C17 C18 C19 C20 -179.04(12) . . . . ?
C15 C14 C19 C18 0.44(17) . . . . ?
N2 C14 C19 C18 179.95(10) . . . . ?
C15 C14 C19 C20 179.52(10) . . . . ?
N2 C14 C19 C20 -0.97(12) . . . . ?
C18 C19 C20 C21 2.7(2) . . . . ?
C14 C19 C20 C21 -176.23(12) . . . . ?
C18 C19 C20 C25 179.82(12) . . . . ?
C14 C19 C20 C25 0.91(12) . . . . ?
C25 C20 C21 C22 -0.54(17) . . . . ?
C19 C20 C21 C22 176.31(12) . . . . ?
C20 C21 C22 C23 -0.03(18) . . . . ?
C21 C22 C23 C24 0.54(19) . . . . ?
C22 C23 C24 C25 -0.45(18) . . . . ?
C14 N2 C25 C24 176.05(11) . . . . ?
C11 N2 C25 C24 -11.51(19) . . . . ?
C14 N2 C25 C20 -0.07(12) . . . . ?
C11 N2 C25 C20 172.37(10) . . . . ?
C23 C24 C25 N2 -175.81(11) . . . . ?
C23 C24 C25 C20 -0.13(17) . . . . ?
C21 C20 C25 N2 177.09(10) . . . . ?
C19 C20 C25 N2 -0.52(12) . . . . ?
C21 C20 C25 C24 0.63(17) . . . . ?
C19 C20 C25 C24 -176.98(10) . . . . ?

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
_geom_hbond_publ_flag
O1 H1 N1 1.016(16) 1.608(17) 2.5676(13) 155.7(14) . yes

_refine_diff_density_max         0.217
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.037



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Ph
_database_code_depnum_ccdc_archive 'CCDC 2358862'
loop_
_audit_author_name
_audit_author_address
'Isao Yoshikawa'
;IIs Univ of Tokyo
Japan
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H18 N2 O'
_chemical_formula_sum            'C25 H18 N2 O'
_chemical_formula_weight         362.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.61650(10)
_cell_length_b                   16.5014(2)
_cell_length_c                   13.3230(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.2274(17)
_cell_angle_gamma                90
_cell_volume                     1809.34(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    8211
_cell_measurement_theta_min      4.4240
_cell_measurement_theta_max      72.2460

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.643
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_T_min  0.42608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            9857
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.388
_diffrn_reflns_theta_max         72.624
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3501
_reflns_number_gt                3352
_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       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.0745P)²+0.6604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3501
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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 -0.01395(12) 0.17962(6) 0.22168(8) 0.0257(2) Uani 1 1 d . . . . .
H1 H 0.066(3) 0.1984(14) 0.2878(18) 0.058(6) Uiso 1 1 d . . . . .
C1 C 0.02066(16) 0.10065(8) 0.21379(10) 0.0204(3) Uani 1 1 d . . . . .
C2 C -0.08086(17) 0.05525(9) 0.13210(11) 0.0252(3) Uani 1 1 d . . . . .
H2 H -0.172560 0.080026 0.083974 0.030 Uiso 1 1 calc R U . . .
C3 C -0.04823(19) -0.02562(9) 0.12110(11) 0.0304(3) Uani 1 1 d . . . . .
H3 H -0.118924 -0.056173 0.065777 0.037 Uiso 1 1 calc R U . . .
C4 C 0.0869(2) -0.06329(9) 0.18987(12) 0.0321(3) Uani 1 1 d . . . . .
H4 H 0.108845 -0.118810 0.181016 0.039 Uiso 1 1 calc R U . . .
C5 C 0.18818(18) -0.01885(8) 0.27095(11) 0.0265(3) Uani 1 1 d . . . . .
H5 H 0.280495 -0.044211 0.317716 0.032 Uiso 1 1 calc R U . . .
C6 C 0.15709(16) 0.06305(8) 0.28538(10) 0.0203(3) Uani 1 1 d . . . . .
C7 C 0.26074(16) 0.10746(8) 0.37445(10) 0.0206(3) Uani 1 1 d . . . . .
H6 H 0.352175 0.081226 0.420926 0.025 Uiso 1 1 calc R U . . .
N1 N 0.23050(13) 0.18161(7) 0.39119(8) 0.0203(3) Uani 1 1 d . . . . .
C8 C 0.32671(15) 0.22602(7) 0.47835(10) 0.0182(3) Uani 1 1 d . . . . .
C9 C 0.24944(16) 0.28982(8) 0.51294(10) 0.0206(3) Uani 1 1 d . . . . .
H7 H 0.137725 0.300162 0.478986 0.025 Uiso 1 1 calc R U . . .
C10 C 0.33352(16) 0.33825(8) 0.59612(10) 0.0199(3) Uani 1 1 d . . . . .
H8 H 0.278847 0.380331 0.620682 0.024 Uiso 1 1 calc R U . . .
C11 C 0.49855(16) 0.32499(7) 0.64359(9) 0.0177(3) Uani 1 1 d . . . . .
C12 C 0.57777(15) 0.26187(8) 0.60912(10) 0.0188(3) Uani 1 1 d . . . . .
H9 H 0.690484 0.252986 0.641465 0.023 Uiso 1 1 calc R U . . .
C13 C 0.49179(16) 0.21196(7) 0.52743(10) 0.0192(3) Uani 1 1 d . . . . .
H10 H 0.545262 0.168295 0.504974 0.023 Uiso 1 1 calc R U . . .
N2 N 0.58647(13) 0.37665(6) 0.72611(8) 0.0181(2) Uani 1 1 d . . . . .
C14 C 0.58714(15) 0.46118(7) 0.72318(10) 0.0178(3) Uani 1 1 d . . . . .
C15 C 0.51201(16) 0.51313(8) 0.64033(10) 0.0209(3) Uani 1 1 d . . . . .
H11 H 0.443269 0.492751 0.575735 0.025 Uiso 1 1 calc R U . . .
C16 C 0.54126(17) 0.59554(8) 0.65565(11) 0.0238(3) Uani 1 1 d . . . . .
H12 H 0.493292 0.632090 0.600018 0.029 Uiso 1 1 calc R U . . .
C17 C 0.64020(17) 0.62603(8) 0.75157(11) 0.0253(3) Uani 1 1 d . . . . .
H13 H 0.657307 0.682797 0.760188 0.030 Uiso 1 1 calc R U . . .
C18 C 0.71332(16) 0.57420(8) 0.83398(11) 0.0225(3) Uani 1 1 d . . . . .
H14 H 0.779339 0.595124 0.899059 0.027 Uiso 1 1 calc R U . . .
C19 C 0.68845(15) 0.49069(8) 0.81986(10) 0.0186(3) Uani 1 1 d . . . . .
C20 C 0.75200(15) 0.42058(7) 0.88430(10) 0.0182(3) Uani 1 1 d . . . . .
C21 C 0.85637(16) 0.41010(8) 0.98644(10) 0.0215(3) Uani 1 1 d . . . . .
H15 H 0.900155 0.455769 1.028779 0.026 Uiso 1 1 calc R U . . .
C22 C 0.89485(16) 0.33233(8) 1.02485(10) 0.0227(3) Uani 1 1 d . . . . .
H16 H 0.965850 0.324702 1.093876 0.027 Uiso 1 1 calc R U . . .
C23 C 0.82998(16) 0.26477(8) 0.96279(10) 0.0216(3) Uani 1 1 d . . . . .
H17 H 0.858064 0.211976 0.990706 0.026 Uiso 1 1 calc R U . . .
C24 C 0.72580(16) 0.27307(8) 0.86164(10) 0.0202(3) Uani 1 1 d . . . . .
H18 H 0.681713 0.227080 0.820053 0.024 Uiso 1 1 calc R U . . .
C25 C 0.68839(15) 0.35144(8) 0.82345(10) 0.0181(3) 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
O1 C1 1.3479(16) . ?
O1 H1 1.00(2) . ?
C1 C2 1.3954(18) . ?
C1 C6 1.4185(19) . ?
C2 C3 1.380(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.4021(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.4543(17) . ?
C7 N1 1.2843(17) . ?
C7 H6 0.9500 . ?
N1 C8 1.4150(16) . ?
C8 C9 1.3949(18) . ?
C8 C13 1.3977(18) . ?
C9 C10 1.3842(18) . ?
C9 H7 0.9500 . ?
C10 C11 1.3919(18) . ?
C10 H8 0.9500 . ?
C11 C12 1.3955(18) . ?
C11 N2 1.4199(15) . ?
C12 C13 1.3907(17) . ?
C12 H9 0.9500 . ?
C13 H10 0.9500 . ?
N2 C14 1.3955(16) . ?
N2 C25 1.3969(16) . ?
C14 C15 1.3960(18) . ?
C14 C19 1.4115(17) . ?
C15 C16 1.3871(19) . ?
C15 H11 0.9500 . ?
C16 C17 1.403(2) . ?
C16 H12 0.9500 . ?
C17 C18 1.3871(19) . ?
C17 H13 0.9500 . ?
C18 C19 1.3987(18) . ?
C18 H14 0.9500 . ?
C19 C20 1.4480(17) . ?
C20 C21 1.4020(18) . ?
C20 C25 1.4128(17) . ?
C21 C22 1.3849(19) . ?
C21 H15 0.9500 . ?
C22 C23 1.4019(19) . ?
C22 H16 0.9500 . ?
C23 C24 1.3871(18) . ?
C23 H17 0.9500 . ?
C24 C25 1.3922(17) . ?
C24 H18 0.9500 . ?

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
C1 O1 H1 105.0(13) . . ?
O1 C1 C2 118.54(12) . . ?
O1 C1 C6 121.92(11) . . ?
C2 C1 C6 119.53(12) . . ?
C3 C2 C1 120.10(13) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 121.14(13) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.20(13) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.11(13) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.90(12) . . ?
C5 C6 C7 120.09(12) . . ?
C1 C6 C7 120.98(12) . . ?
N1 C7 C6 120.97(12) . . ?
N1 C7 H6 119.5 . . ?
C6 C7 H6 119.5 . . ?
C7 N1 C8 122.42(11) . . ?
C9 C8 C13 119.33(11) . . ?
C9 C8 N1 116.17(11) . . ?
C13 C8 N1 124.45(11) . . ?
C10 C9 C8 120.83(12) . . ?
C10 C9 H7 119.6 . . ?
C8 C9 H7 119.6 . . ?
C9 C10 C11 119.67(12) . . ?
C9 C10 H8 120.2 . . ?
C11 C10 H8 120.2 . . ?
C10 C11 C12 120.09(12) . . ?
C10 C11 N2 119.76(11) . . ?
C12 C11 N2 120.14(11) . . ?
C13 C12 C11 120.03(12) . . ?
C13 C12 H9 120.0 . . ?
C11 C12 H9 120.0 . . ?
C12 C13 C8 120.02(11) . . ?
C12 C13 H10 120.0 . . ?
C8 C13 H10 120.0 . . ?
C14 N2 C25 108.48(10) . . ?
C14 N2 C11 125.74(10) . . ?
C25 N2 C11 125.78(10) . . ?
N2 C14 C15 129.13(11) . . ?
N2 C14 C19 109.02(11) . . ?
C15 C14 C19 121.76(12) . . ?
C16 C15 C14 117.65(12) . . ?
C16 C15 H11 121.2 . . ?
C14 C15 H11 121.2 . . ?
C15 C16 C17 121.37(12) . . ?
C15 C16 H12 119.3 . . ?
C17 C16 H12 119.3 . . ?
C18 C17 C16 120.73(12) . . ?
C18 C17 H13 119.6 . . ?
C16 C17 H13 119.6 . . ?
C17 C18 C19 119.04(12) . . ?
C17 C18 H14 120.5 . . ?
C19 C18 H14 120.5 . . ?
C18 C19 C14 119.42(12) . . ?
C18 C19 C20 133.74(12) . . ?
C14 C19 C20 106.77(11) . . ?
C21 C20 C25 119.05(12) . . ?
C21 C20 C19 134.05(12) . . ?
C25 C20 C19 106.89(11) . . ?
C22 C21 C20 119.18(12) . . ?
C22 C21 H15 120.4 . . ?
C20 C21 H15 120.4 . . ?
C21 C22 C23 120.59(12) . . ?
C21 C22 H16 119.7 . . ?
C23 C22 H16 119.7 . . ?
C24 C23 C22 121.65(12) . . ?
C24 C23 H17 119.2 . . ?
C22 C23 H17 119.2 . . ?
C23 C24 C25 117.38(12) . . ?
C23 C24 H18 121.3 . . ?
C25 C24 H18 121.3 . . ?
C24 C25 N2 129.03(12) . . ?
C24 C25 C20 122.14(12) . . ?
N2 C25 C20 108.82(11) . . ?

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 C1 C2 C3 179.43(12) . . . . ?
C6 C1 C2 C3 -0.1(2) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C5 C6 C1 -1.2(2) . . . . ?
C4 C5 C6 C7 176.84(13) . . . . ?
O1 C1 C6 C5 -178.40(12) . . . . ?
C2 C1 C6 C5 1.15(19) . . . . ?
O1 C1 C6 C7 3.55(19) . . . . ?
C2 C1 C6 C7 -176.90(12) . . . . ?
C5 C6 C7 N1 -177.32(12) . . . . ?
C1 C6 C7 N1 0.71(19) . . . . ?
C6 C7 N1 C8 178.57(11) . . . . ?
C7 N1 C8 C9 -154.07(12) . . . . ?
C7 N1 C8 C13 28.64(19) . . . . ?
C13 C8 C9 C10 -1.10(19) . . . . ?
N1 C8 C9 C10 -178.53(11) . . . . ?
C8 C9 C10 C11 2.24(19) . . . . ?
C9 C10 C11 C12 -1.59(19) . . . . ?
C9 C10 C11 N2 177.46(11) . . . . ?
C10 C11 C12 C13 -0.18(19) . . . . ?
N2 C11 C12 C13 -179.23(11) . . . . ?
C11 C12 C13 C8 1.32(18) . . . . ?
C9 C8 C13 C12 -0.69(18) . . . . ?
N1 C8 C13 C12 176.52(11) . . . . ?
C10 C11 N2 C14 -50.54(17) . . . . ?
C12 C11 N2 C14 128.51(13) . . . . ?
C10 C11 N2 C25 130.26(13) . . . . ?
C12 C11 N2 C25 -50.68(17) . . . . ?
C25 N2 C14 C15 175.67(12) . . . . ?
C11 N2 C14 C15 -3.6(2) . . . . ?
C25 N2 C14 C19 -0.81(13) . . . . ?
C11 N2 C14 C19 179.88(11) . . . . ?
N2 C14 C15 C16 -175.54(12) . . . . ?
C19 C14 C15 C16 0.54(19) . . . . ?
C14 C15 C16 C17 -1.2(2) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
C17 C18 C19 C14 -1.30(19) . . . . ?
C17 C18 C19 C20 175.40(13) . . . . ?
N2 C14 C19 C18 177.50(11) . . . . ?
C15 C14 C19 C18 0.72(19) . . . . ?
N2 C14 C19 C20 -0.01(14) . . . . ?
C15 C14 C19 C20 -176.80(11) . . . . ?
C18 C19 C20 C21 3.4(3) . . . . ?
C14 C19 C20 C21 -179.63(14) . . . . ?
C18 C19 C20 C25 -176.19(14) . . . . ?
C14 C19 C20 C25 0.81(14) . . . . ?
C25 C20 C21 C22 0.24(19) . . . . ?
C19 C20 C21 C22 -179.28(13) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C25 0.34(19) . . . . ?
C23 C24 C25 N2 -179.11(12) . . . . ?
C23 C24 C25 C20 -0.36(19) . . . . ?
C14 N2 C25 C24 -179.79(13) . . . . ?
C11 N2 C25 C24 -0.5(2) . . . . ?
C14 N2 C25 C20 1.33(14) . . . . ?
C11 N2 C25 C20 -179.36(11) . . . . ?
C21 C20 C25 C24 0.08(19) . . . . ?
C19 C20 C25 C24 179.71(11) . . . . ?
C21 C20 C25 N2 179.05(11) . . . . ?
C19 C20 C25 N2 -1.32(14) . . . . ?

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
_geom_hbond_publ_flag
O1 H1 N1 1.00(2) 1.68(2) 2.5924(14) 151(2) . yes

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.124



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, hexane'
