# Supplementary Information (SI) for Materials Advances.
# 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_SPA1037
_database_code_depnum_ccdc_archive 'CCDC 2415627'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2025-01-09 deposited with the CCDC.	2025-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
7-(diphenylamino)-3-(pyridin-2-yl)-2H-chromen-2-one
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H18 N2 O2'
_chemical_formula_sum            'C26 H18 N2 O2'
_chemical_formula_weight         390.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 '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                   10.719(2)
_cell_length_b                   15.663(3)
_cell_length_c                   11.782(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.40(3)
_cell_angle_gamma                90
_cell_volume                     1972.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    58595
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      30.000

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18293
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4977
_reflns_number_gt                3591
_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       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_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)+(0.0685P)²+0.0764P] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.089(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4977
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
O1 O 0.73740(8) 0.83285(5) 0.56570(8) 0.0463(2) Uani 1 1 d . . . . .
O2 O 0.86757(10) 0.90375(6) 0.68152(10) 0.0618(3) Uani 1 1 d . . . . .
N1 N 0.44338(11) 0.70235(6) 0.30124(10) 0.0460(3) Uani 1 1 d . . . . .
N2 N 0.96178(12) 0.67591(10) 0.86354(12) 0.0654(4) Uani 1 1 d . . . . .
C1 C 0.38866(11) 0.78328(8) 0.27041(11) 0.0400(3) Uani 1 1 d . . . . .
C2 C 0.38672(12) 0.80933(8) 0.15933(12) 0.0457(3) Uani 1 1 d . . . . .
H2 H 0.423909 0.775317 0.105517 0.055 Uiso 1 1 calc R U . . .
C3 C 0.33027(14) 0.88542(9) 0.12636(13) 0.0525(3) Uani 1 1 d . . . . .
H3 H 0.328158 0.902820 0.049884 0.063 Uiso 1 1 calc R U . . .
C4 C 0.27736(13) 0.93562(9) 0.20452(13) 0.0513(3) Uani 1 1 d . . . . .
H4 H 0.239140 0.987544 0.181923 0.062 Uiso 1 1 calc R U . . .
C5 C 0.28018(14) 0.91013(10) 0.31557(13) 0.0565(4) Uani 1 1 d . . . . .
H5 H 0.244797 0.945047 0.369505 0.068 Uiso 1 1 calc R U . . .
C6 C 0.33455(14) 0.83357(9) 0.34899(12) 0.0521(4) Uani 1 1 d . . . . .
H6 H 0.334710 0.815716 0.425175 0.063 Uiso 1 1 calc R U . . .
C7 C 0.38480(12) 0.62975(8) 0.24638(11) 0.0419(3) Uani 1 1 d . . . . .
C8 C 0.25979(13) 0.61534(9) 0.25599(12) 0.0494(3) Uani 1 1 d . . . . .
H8 H 0.214600 0.651070 0.302129 0.059 Uiso 1 1 calc R U . . .
C9 C 0.20041(14) 0.54851(9) 0.19803(14) 0.0571(4) Uani 1 1 d . . . . .
H9 H 0.114651 0.538976 0.204393 0.069 Uiso 1 1 calc R U . . .
C10 C 0.26587(16) 0.49605(9) 0.13132(13) 0.0577(4) Uani 1 1 d . . . . .
H10 H 0.225135 0.450781 0.091369 0.069 Uiso 1 1 calc R U . . .
C11 C 0.39107(17) 0.50975(9) 0.12295(14) 0.0615(4) Uani 1 1 d . . . . .
H11 H 0.436315 0.473132 0.078025 0.074 Uiso 1 1 calc R U . . .
C12 C 0.45118(15) 0.57665(9) 0.17973(13) 0.0536(4) Uani 1 1 d . . . . .
H12 H 0.536921 0.586064 0.173108 0.064 Uiso 1 1 calc R U . . .
C13 C 0.53562(11) 0.69468(8) 0.38920(11) 0.0403(3) Uani 1 1 d . . . . .
C14 C 0.59849(12) 0.76675(8) 0.43141(11) 0.0416(3) Uani 1 1 d . . . . .
H14 H 0.584164 0.820073 0.396177 0.050 Uiso 1 1 calc R U . . .
C15 C 0.68182(11) 0.75923(8) 0.52519(11) 0.0398(3) Uani 1 1 d . . . . .
C16 C 0.70901(12) 0.68218(8) 0.57912(11) 0.0430(3) Uani 1 1 d . . . . .
C17 C 0.65025(13) 0.60978(8) 0.53150(12) 0.0484(3) Uani 1 1 d . . . . .
H17 H 0.668765 0.556110 0.564297 0.058 Uiso 1 1 calc R U . . .
C18 C 0.56616(12) 0.61488(8) 0.43807(12) 0.0461(3) Uani 1 1 d . . . . .
H18 H 0.528949 0.564984 0.406720 0.055 Uiso 1 1 calc R U . . .
C19 C 0.82098(12) 0.83518(9) 0.66100(12) 0.0458(3) Uani 1 1 d . . . . .
C20 C 0.84334(11) 0.75581(9) 0.72235(11) 0.0443(3) Uani 1 1 d . . . . .
C21 C 0.79060(12) 0.68344(9) 0.67956(12) 0.0467(3) Uani 1 1 d . . . . .
H21 H 0.808644 0.631729 0.717868 0.056 Uiso 1 1 calc R U . . .
C22 C 0.92516(12) 0.75404(10) 0.82936(12) 0.0505(3) Uani 1 1 d . . . . .
C23 C 0.95848(15) 0.82564(13) 0.89225(14) 0.0656(4) Uani 1 1 d . . . . .
H23 H 0.931793 0.880025 0.866894 0.079 Uiso 1 1 calc R U . . .
C24 C 1.03177(16) 0.81642(15) 0.99325(15) 0.0779(6) Uani 1 1 d . . . . .
H24 H 1.055095 0.864495 1.037687 0.093 Uiso 1 1 calc R U . . .
C25 C 1.06970(16) 0.73727(16) 1.02757(15) 0.0809(6) Uani 1 1 d . . . . .
H25 H 1.120453 0.729364 1.095418 0.097 Uiso 1 1 calc R U . . .
C26 C 1.03223(16) 0.66984(15) 0.96111(16) 0.0785(6) Uani 1 1 d . . . . .
H26 H 1.057848 0.615069 0.985756 0.094 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 C15 1.3670(15) . ?
O1 C19 1.3822(16) . ?
O2 C19 1.2012(16) . ?
N1 C13 1.3816(17) . ?
N1 C7 1.4293(16) . ?
N1 C1 1.4318(15) . ?
N2 C26 1.330(2) . ?
N2 C22 1.338(2) . ?
C1 C2 1.3695(18) . ?
C1 C6 1.3772(18) . ?
C2 C3 1.3789(18) . ?
C2 H2 0.9400 . ?
C3 C4 1.367(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.366(2) . ?
C4 H4 0.9400 . ?
C5 C6 1.3775(19) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.3721(19) . ?
C7 C12 1.3785(19) . ?
C8 C9 1.379(2) . ?
C8 H8 0.9400 . ?
C9 C10 1.367(2) . ?
C9 H9 0.9400 . ?
C10 C11 1.370(2) . ?
C10 H10 0.9400 . ?
C11 C12 1.377(2) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.3872(17) . ?
C13 C18 1.4044(17) . ?
C14 C15 1.3716(18) . ?
C14 H14 0.9400 . ?
C15 C16 1.3845(17) . ?
C16 C17 1.3941(18) . ?
C16 C21 1.4167(19) . ?
C17 C18 1.3705(19) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.4488(19) . ?
C20 C21 1.3473(19) . ?
C20 C22 1.4798(19) . ?
C21 H21 0.9400 . ?
C22 C23 1.376(2) . ?
C23 C24 1.382(2) . ?
C23 H23 0.9400 . ?
C24 C25 1.357(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.357(3) . ?
C25 H25 0.9400 . ?
C26 H26 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
C15 O1 C19 122.95(10) . . ?
C13 N1 C7 122.30(10) . . ?
C13 N1 C1 121.53(10) . . ?
C7 N1 C1 115.62(10) . . ?
C26 N2 C22 117.37(17) . . ?
C2 C1 C6 119.71(12) . . ?
C2 C1 N1 118.83(12) . . ?
C6 C1 N1 121.42(12) . . ?
C1 C2 C3 120.06(13) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.21(13) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.83(13) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.39(14) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.77(13) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C12 119.85(12) . . ?
C8 C7 N1 119.43(12) . . ?
C12 C7 N1 120.64(12) . . ?
C7 C8 C9 120.04(13) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.22(14) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.73(14) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.58(14) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 119.56(14) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
N1 C13 C14 119.88(11) . . ?
N1 C13 C18 121.05(12) . . ?
C14 C13 C18 119.06(12) . . ?
C15 C14 C13 119.17(11) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
O1 C15 C14 116.64(11) . . ?
O1 C15 C16 120.28(11) . . ?
C14 C15 C16 123.07(12) . . ?
C15 C16 C17 116.85(12) . . ?
C15 C16 C21 117.78(12) . . ?
C17 C16 C21 125.34(12) . . ?
C18 C17 C16 121.66(12) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 119.96(12) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
O2 C19 O1 114.88(12) . . ?
O2 C19 C20 128.06(13) . . ?
O1 C19 C20 117.05(12) . . ?
C21 C20 C19 119.12(12) . . ?
C21 C20 C22 120.49(13) . . ?
C19 C20 C22 120.38(13) . . ?
C20 C21 C16 122.60(13) . . ?
C20 C21 H21 118.7 . . ?
C16 C21 H21 118.7 . . ?
N2 C22 C23 121.69(14) . . ?
N2 C22 C20 114.49(14) . . ?
C23 C22 C20 123.77(14) . . ?
C22 C23 C24 119.03(18) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 119.32(19) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 118.06(16) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
N2 C26 C25 124.5(2) . . ?
N2 C26 H26 117.7 . . ?
C25 C26 H26 117.7 . . ?

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
C13 N1 C1 C2 126.87(14) . . . . ?
C7 N1 C1 C2 -61.44(16) . . . . ?
C13 N1 C1 C6 -55.41(18) . . . . ?
C7 N1 C1 C6 116.27(14) . . . . ?
C6 C1 C2 C3 -0.3(2) . . . . ?
N1 C1 C2 C3 177.46(12) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C2 C1 C6 C5 -0.7(2) . . . . ?
N1 C1 C6 C5 -178.45(13) . . . . ?
C4 C5 C6 C1 1.3(2) . . . . ?
C13 N1 C7 C8 114.78(14) . . . . ?
C1 N1 C7 C8 -56.83(16) . . . . ?
C13 N1 C7 C12 -68.34(18) . . . . ?
C1 N1 C7 C12 120.05(14) . . . . ?
C12 C7 C8 C9 -0.8(2) . . . . ?
N1 C7 C8 C9 176.14(12) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C9 C10 C11 C12 -1.0(2) . . . . ?
C10 C11 C12 C7 0.6(2) . . . . ?
C8 C7 C12 C11 0.3(2) . . . . ?
N1 C7 C12 C11 -176.59(13) . . . . ?
C7 N1 C13 C14 173.25(12) . . . . ?
C1 N1 C13 C14 -15.63(19) . . . . ?
C7 N1 C13 C18 -7.6(2) . . . . ?
C1 N1 C13 C18 163.55(12) . . . . ?
N1 C13 C14 C15 174.24(12) . . . . ?
C18 C13 C14 C15 -4.96(19) . . . . ?
C19 O1 C15 C14 178.47(12) . . . . ?
C19 O1 C15 C16 -0.64(18) . . . . ?
C13 C14 C15 O1 -177.54(11) . . . . ?
C13 C14 C15 C16 1.5(2) . . . . ?
O1 C15 C16 C17 -178.89(12) . . . . ?
C14 C15 C16 C17 2.0(2) . . . . ?
O1 C15 C16 C21 3.04(18) . . . . ?
C14 C15 C16 C21 -176.01(12) . . . . ?
C15 C16 C17 C18 -2.2(2) . . . . ?
C21 C16 C17 C18 175.68(13) . . . . ?
C16 C17 C18 C13 -1.2(2) . . . . ?
N1 C13 C18 C17 -174.38(13) . . . . ?
C14 C13 C18 C17 4.8(2) . . . . ?
C15 O1 C19 O2 175.56(12) . . . . ?
C15 O1 C19 C20 -3.48(18) . . . . ?
O2 C19 C20 C21 -173.70(14) . . . . ?
O1 C19 C20 C21 5.19(19) . . . . ?
O2 C19 C20 C22 5.1(2) . . . . ?
O1 C19 C20 C22 -176.05(11) . . . . ?
C19 C20 C21 C16 -3.0(2) . . . . ?
C22 C20 C21 C16 178.28(12) . . . . ?
C15 C16 C21 C20 -1.2(2) . . . . ?
C17 C16 C21 C20 -179.06(13) . . . . ?
C26 N2 C22 C23 -0.1(2) . . . . ?
C26 N2 C22 C20 -177.90(14) . . . . ?
C21 C20 C22 N2 13.53(19) . . . . ?
C19 C20 C22 N2 -165.20(12) . . . . ?
C21 C20 C22 C23 -164.21(14) . . . . ?
C19 C20 C22 C23 17.1(2) . . . . ?
N2 C22 C23 C24 0.1(2) . . . . ?
C20 C22 C23 C24 177.65(14) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C22 N2 C26 C25 -0.3(3) . . . . ?
C24 C25 C26 N2 0.8(3) . . . . ?

_refine_diff_density_max         0.231
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_SPA1039
_database_code_depnum_ccdc_archive 'CCDC 2415628'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2025-01-09 deposited with the CCDC.	2025-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
7-(diphenylamino)-3-(pyridin-2-yl)-2H-chromen-2-one
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H18 N2 O2'
_chemical_formula_sum            'C26 H18 N2 O2'
_chemical_formula_weight         390.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.687(3)
_cell_length_b                   18.485(4)
_cell_length_c                   15.322(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.68(3)
_cell_angle_gamma                90
_cell_volume                     3916.8(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    115355
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      30.000

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36637
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.473
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9905
_reflns_number_gt                5660
_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       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_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)+(0.0585P)²] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0326(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9905
_refine_ls_number_parameters     588
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_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
O1A O 0.61340(8) 0.48082(6) 0.54087(8) 0.0515(3) Uani 1 1 d . . . . .
O2A O 0.56595(10) 0.37376(7) 0.56681(10) 0.0666(4) Uani 1 1 d . . . . .
N1A N 0.74641(11) 0.69973(8) 0.47582(11) 0.0577(4) Uani 1 1 d . . . . .
N2A N 0.47957(10) 0.45618(8) 0.78190(11) 0.0532(4) Uani 1 1 d . . . . .
C1A C 0.74078(12) 0.77642(10) 0.47124(12) 0.0504(4) Uani 1 1 d . . . . .
C2A C 0.65343(13) 0.81135(10) 0.45353(14) 0.0579(5) Uani 1 1 d . . . . .
H2A H 0.596533 0.784330 0.443168 0.070 Uiso 1 1 calc R U . . .
C3A C 0.64951(14) 0.88538(11) 0.45102(13) 0.0595(5) Uani 1 1 d . . . . .
H3A H 0.589965 0.908915 0.440101 0.071 Uiso 1 1 calc R U . . .
C4A C 0.73137(14) 0.92537(11) 0.46424(13) 0.0590(5) Uani 1 1 d . . . . .
H4A H 0.728370 0.976174 0.462567 0.071 Uiso 1 1 calc R U . . .
C5A C 0.81786(14) 0.89059(11) 0.47996(15) 0.0641(5) Uani 1 1 d . . . . .
H5A H 0.874319 0.917774 0.488618 0.077 Uiso 1 1 calc R U . . .
C6A C 0.82279(13) 0.81655(11) 0.48317(14) 0.0593(5) Uani 1 1 d . . . . .
H6A H 0.882376 0.793202 0.493556 0.071 Uiso 1 1 calc R U . . .
C7A C 0.79377(12) 0.66327(9) 0.42175(12) 0.0497(4) Uani 1 1 d . . . . .
C8A C 0.86128(13) 0.61088(11) 0.46109(14) 0.0598(5) Uani 1 1 d . . . . .
H8A H 0.878784 0.600842 0.524776 0.072 Uiso 1 1 calc R U . . .
C9A C 0.90329(15) 0.57309(11) 0.40744(16) 0.0707(6) Uani 1 1 d . . . . .
H9A H 0.948435 0.536512 0.434511 0.085 Uiso 1 1 calc R U . . .
C10A C 0.88038(16) 0.58794(12) 0.31574(16) 0.0706(6) Uani 1 1 d . . . . .
H10A H 0.908718 0.561335 0.279282 0.085 Uiso 1 1 calc R U . . .
C11A C 0.81584(15) 0.64184(13) 0.27693(15) 0.0708(6) Uani 1 1 d . . . . .
H11A H 0.801109 0.653206 0.213879 0.085 Uiso 1 1 calc R U . . .
C12A C 0.77220(13) 0.67964(11) 0.32947(13) 0.0612(5) Uani 1 1 d . . . . .
H12A H 0.727722 0.716599 0.302288 0.073 Uiso 1 1 calc R U . . .
C13A C 0.70400(13) 0.66020(10) 0.52971(13) 0.0525(4) Uani 1 1 d . . . . .
C14A C 0.67612(12) 0.58939(10) 0.50798(12) 0.0496(4) Uani 1 1 d . . . . .
H14A H 0.682760 0.567534 0.455054 0.060 Uiso 1 1 calc R U . . .
C15A C 0.63852(11) 0.55129(9) 0.56480(12) 0.0467(4) Uani 1 1 d . . . . .
C16A C 0.62516(13) 0.58053(9) 0.64262(12) 0.0488(4) Uani 1 1 d . . . . .
C17A C 0.65172(15) 0.65263(10) 0.66190(14) 0.0605(5) Uani 1 1 d . . . . .
H17A H 0.642372 0.674906 0.713383 0.073 Uiso 1 1 calc R U . . .
C18A C 0.69096(15) 0.69175(10) 0.60791(14) 0.0614(5) Uani 1 1 d . . . . .
H18A H 0.709365 0.740085 0.623188 0.074 Uiso 1 1 calc R U . . .
C19A C 0.58616(12) 0.53548(9) 0.69596(12) 0.0501(4) Uani 1 1 d . . . . .
H19A H 0.574803 0.555348 0.747828 0.060 Uiso 1 1 calc R U . . .
C20A C 0.56475(11) 0.46557(9) 0.67546(12) 0.0463(4) Uani 1 1 d . . . . .
C21A C 0.58019(12) 0.43503(10) 0.59435(13) 0.0501(4) Uani 1 1 d . . . . .
C22A C 0.52478(11) 0.41983(9) 0.73284(12) 0.0463(4) Uani 1 1 d . . . . .
C23A C 0.53419(14) 0.34566(10) 0.73934(15) 0.0590(5) Uani 1 1 d . . . . .
H23A H 0.566453 0.320905 0.704766 0.071 Uiso 1 1 calc R U . . .
C24A C 0.49646(15) 0.30807(10) 0.79630(15) 0.0633(5) Uani 1 1 d . . . . .
H24A H 0.502944 0.257514 0.801521 0.076 Uiso 1 1 calc R U . . .
C25A C 0.44936(14) 0.34505(10) 0.84530(14) 0.0582(5) Uani 1 1 d . . . . .
H25A H 0.422004 0.320670 0.884311 0.070 Uiso 1 1 calc R U . . .
C26A C 0.44310(14) 0.41809(10) 0.83612(14) 0.0584(5) Uani 1 1 d . . . . .
H26A H 0.410920 0.443441 0.870281 0.070 Uiso 1 1 calc R U . . .
O1B O 0.61655(8) 0.05396(6) 0.80716(7) 0.0486(3) Uani 1 1 d . . . . .
O2B O 0.57693(11) 0.15970(7) 0.74209(9) 0.0678(4) Uani 1 1 d . . . . .
N1B N 0.66774(12) -0.17573(8) 0.95636(10) 0.0585(4) Uani 1 1 d . . . . .
N2B N 0.59051(11) 0.07430(8) 0.49107(10) 0.0557(4) Uani 1 1 d . . . . .
C1B C 0.68829(13) -0.14696(9) 1.04667(12) 0.0501(4) Uani 1 1 d . . . . .
C2B C 0.77232(13) -0.10865(9) 1.08665(13) 0.0555(5) Uani 1 1 d . . . . .
H2B H 0.815859 -0.102066 1.054259 0.067 Uiso 1 1 calc R U . . .
C3B C 0.79272(16) -0.07997(10) 1.17393(13) 0.0648(5) Uani 1 1 d . . . . .
H3B H 0.849346 -0.052686 1.200461 0.078 Uiso 1 1 calc R U . . .
C4B C 0.73061(19) -0.09107(11) 1.22239(14) 0.0729(6) Uani 1 1 d . . . . .
H4B H 0.745115 -0.071947 1.282387 0.088 Uiso 1 1 calc R U . . .
C5B C 0.64763(18) -0.12994(11) 1.18342(16) 0.0730(6) Uani 1 1 d . . . . .
H5B H 0.605422 -0.137779 1.216950 0.088 Uiso 1 1 calc R U . . .
C6B C 0.62559(15) -0.15762(10) 1.09548(15) 0.0617(5) Uani 1 1 d . . . . .
H6B H 0.567996 -0.183737 1.068592 0.074 Uiso 1 1 calc R U . . .
C7C C 0.62833(12) -0.24596(9) 0.93738(12) 0.0488(4) Uani 0.686(17) 1 d D . P A
1
C8C C 0.5357(4) -0.2503(4) 0.8734(5) 0.0581(14) Uani 0.686(17) 1 d D . P A 1
H8C H 0.503481 -0.208069 0.845095 0.070 Uiso 0.686(17) 1 calc R U P A 1
C9C C 0.4902(6) -0.3172(5) 0.8510(5) 0.0655(16) Uani 0.686(17) 1 d D . P A 1
H9C H 0.427142 -0.320226 0.808066 0.079 Uiso 0.686(17) 1 calc R U P A 1
C10C C 0.5378(9) -0.3785(3) 0.8916(7) 0.070(2) Uani 0.686(17) 1 d D . P A 1
H10C H 0.507360 -0.423752 0.876229 0.084 Uiso 0.686(17) 1 calc R U P A 1
C11C C 0.6288(8) -0.3746(3) 0.9542(8) 0.078(3) Uani 0.686(17) 1 d D . P A 1
H11C H 0.660737 -0.416976 0.982248 0.093 Uiso 0.686(17) 1 calc R U P A 1
C12C C 0.6743(6) -0.3086(3) 0.9767(7) 0.0628(17) Uani 0.686(17) 1 d D . P A 1
H12C H 0.737521 -0.306480 1.019425 0.075 Uiso 0.686(17) 1 calc R U P A 1
C7D C 0.62833(12) -0.24596(9) 0.93738(12) 0.0488(4) Uani 0.314(17) 1 d D . P A
2
C8D C 0.5431(8) -0.2692(7) 0.8756(9) 0.053(3) Uani 0.314(17) 1 d D . P A 2
H8D H 0.499350 -0.236154 0.836727 0.064 Uiso 0.314(17) 1 calc R U P A 2
C9D C 0.5221(10) -0.3417(7) 0.8711(8) 0.057(3) Uani 0.314(17) 1 d D . P A 2
H9D H 0.463354 -0.358367 0.828808 0.069 Uiso 0.314(17) 1 calc R U P A 2
C10D C 0.5855(12) -0.3898(6) 0.9275(10) 0.053(3) Uani 0.314(17) 1 d D . P A 2
H10D H 0.570621 -0.439392 0.923348 0.064 Uiso 0.314(17) 1 calc R U P A 2
C11D C 0.6707(12) -0.3658(6) 0.9899(11) 0.064(3) Uani 0.314(17) 1 d D . P A 2
H11D H 0.714880 -0.399173 1.027732 0.077 Uiso 0.314(17) 1 calc R U P A 2
C12D C 0.6920(11) -0.2930(7) 0.9974(12) 0.054(3) Uani 0.314(17) 1 d D . P A 2
H12D H 0.748745 -0.275857 1.042474 0.065 Uiso 0.314(17) 1 calc R U P A 2
C13B C 0.66780(12) -0.13072(9) 0.88307(11) 0.0482(4) Uani 1 1 d . . . . .
C14B C 0.64642(12) -0.05816(9) 0.88272(11) 0.0464(4) Uani 1 1 d . . . . .
H14B H 0.633683 -0.037191 0.933312 0.056 Uiso 1 1 calc R U . . .
C15B C 0.64395(11) -0.01683(9) 0.80742(11) 0.0417(4) Uani 1 1 d . . . . .
C16B C 0.66411(12) -0.04481(9) 0.73194(11) 0.0451(4) Uani 1 1 d . . . . .
C17B C 0.68857(14) -0.11750(9) 0.73505(13) 0.0544(4) Uani 1 1 d . . . . .
H17B H 0.704502 -0.137738 0.685780 0.065 Uiso 1 1 calc R U . . .
C18B C 0.69000(14) -0.16031(9) 0.80827(13) 0.0551(5) Uani 1 1 d . . . . .
H18B H 0.705859 -0.209592 0.808520 0.066 Uiso 1 1 calc R U . . .
C19B C 0.65354(12) 0.00168(9) 0.65573(12) 0.0473(4) Uani 1 1 d . . . . .
H19B H 0.667908 -0.016552 0.604585 0.057 Uiso 1 1 calc R U . . .
C20B C 0.62396(11) 0.07058(9) 0.65314(11) 0.0432(4) Uani 1 1 d . . . . .
C21B C 0.60445(12) 0.10006(9) 0.73329(12) 0.0472(4) Uani 1 1 d . . . . .
C22B C 0.60323(11) 0.11431(9) 0.56733(11) 0.0442(4) Uani 1 1 d . . . . .
C23B C 0.59457(12) 0.18849(9) 0.56344(13) 0.0505(4) Uani 1 1 d . . . . .
H23B H 0.606048 0.215564 0.618036 0.061 Uiso 1 1 calc R U . . .
C24B C 0.56889(13) 0.22264(11) 0.47859(14) 0.0581(5) Uani 1 1 d . . . . .
H24B H 0.561872 0.273199 0.474395 0.070 Uiso 1 1 calc R U . . .
C25B C 0.55380(14) 0.18173(11) 0.40066(14) 0.0621(5) Uani 1 1 d . . . . .
H25B H 0.535336 0.203339 0.341726 0.074 Uiso 1 1 calc R U . . .
C26B C 0.56624(15) 0.10884(11) 0.41071(13) 0.0627(5) Uani 1 1 d . . . . .
H26B H 0.556982 0.081134 0.356965 0.075 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 C15A 1.3698(19) . ?
O1A C21A 1.377(2) . ?
O2A C21A 1.202(2) . ?
N1A C13A 1.396(2) . ?
N1A C7A 1.419(2) . ?
N1A C1A 1.420(2) . ?
N2A C26A 1.331(2) . ?
N2A C22A 1.339(2) . ?
C1A C6A 1.373(2) . ?
C1A C2A 1.379(2) . ?
C2A C3A 1.370(3) . ?
C2A H2A 0.9400 . ?
C3A C4A 1.367(3) . ?
C3A H3A 0.9400 . ?
C4A C5A 1.371(3) . ?
C4A H4A 0.9400 . ?
C5A C6A 1.371(3) . ?
C5A H5A 0.9400 . ?
C6A H6A 0.9400 . ?
C7A C8A 1.372(2) . ?
C7A C12A 1.375(3) . ?
C8A C9A 1.373(3) . ?
C8A H8A 0.9400 . ?
C9A C10A 1.358(3) . ?
C9A H9A 0.9400 . ?
C10A C11A 1.366(3) . ?
C10A H10A 0.9400 . ?
C11A C12A 1.376(3) . ?
C11A H11A 0.9400 . ?
C12A H12A 0.9400 . ?
C13A C14A 1.378(2) . ?
C13A C18A 1.402(2) . ?
C14A C15A 1.372(2) . ?
C14A H14A 0.9400 . ?
C15A C16A 1.382(2) . ?
C16A C17A 1.392(2) . ?
C16A C19A 1.416(2) . ?
C17A C18A 1.364(2) . ?
C17A H17A 0.9400 . ?
C18A H18A 0.9400 . ?
C19A C20A 1.342(2) . ?
C19A H19A 0.9400 . ?
C20A C21A 1.451(2) . ?
C20A C22A 1.477(2) . ?
C22A C23A 1.378(2) . ?
C23A C24A 1.370(2) . ?
C23A H23A 0.9400 . ?
C24A C25A 1.364(2) . ?
C24A H24A 0.9400 . ?
C25A C26A 1.357(2) . ?
C25A H25A 0.9400 . ?
C26A H26A 0.9400 . ?
O1B C15B 1.3686(19) . ?
O1B C21B 1.3797(19) . ?
O2B C21B 1.1974(19) . ?
N1B C13B 1.398(2) . ?
N1B C7D 1.411(2) . ?
N1B C7C 1.411(2) . ?
N1B C1B 1.417(2) . ?
N2B C26B 1.325(2) . ?
N2B C22B 1.342(2) . ?
C1B C2B 1.375(2) . ?
C1B C6B 1.382(2) . ?
C2B C3B 1.375(3) . ?
C2B H2B 0.9400 . ?
C3B C4B 1.372(3) . ?
C3B H3B 0.9400 . ?
C4B C5B 1.367(3) . ?
C4B H4B 0.9400 . ?
C5B C6B 1.374(3) . ?
C5B H5B 0.9400 . ?
C6B H6B 0.9400 . ?
C7C C12C 1.373(5) . ?
C7C C8C 1.386(5) . ?
C8C C9C 1.392(5) . ?
C8C H8C 0.9400 . ?
C9C C10C 1.366(5) . ?
C9C H9C 0.9400 . ?
C10C C11C 1.359(6) . ?
C10C H10C 0.9400 . ?
C11C C12C 1.377(6) . ?
C11C H11C 0.9400 . ?
C12C H12C 0.9400 . ?
C7D C8D 1.360(8) . ?
C7D C12D 1.378(8) . ?
C8D C9D 1.371(8) . ?
C8D H8D 0.9400 . ?
C9D C10D 1.364(8) . ?
C9D H9D 0.9400 . ?
C10D C11D 1.368(9) . ?
C10D H10D 0.9400 . ?
C11D C12D 1.378(9) . ?
C11D H11D 0.9400 . ?
C12D H12D 0.9400 . ?
C13B C14B 1.377(2) . ?
C13B C18B 1.404(2) . ?
C14B C15B 1.374(2) . ?
C14B H14B 0.9400 . ?
C15B C16B 1.387(2) . ?
C16B C17B 1.388(2) . ?
C16B C19B 1.416(2) . ?
C17B C18B 1.367(2) . ?
C17B H17B 0.9400 . ?
C18B H18B 0.9400 . ?
C19B C20B 1.342(2) . ?
C19B H19B 0.9400 . ?
C20B C21B 1.457(2) . ?
C20B C22B 1.485(2) . ?
C22B C23B 1.377(2) . ?
C23B C24B 1.379(2) . ?
C23B H23B 0.9400 . ?
C24B C25B 1.367(3) . ?
C24B H24B 0.9400 . ?
C25B C26B 1.361(3) . ?
C25B H25B 0.9400 . ?
C26B H26B 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
C15A O1A C21A 122.88(13) . . ?
C13A N1A C7A 120.04(14) . . ?
C13A N1A C1A 121.42(14) . . ?
C7A N1A C1A 118.50(13) . . ?
C26A N2A C22A 117.69(15) . . ?
C6A C1A C2A 119.30(17) . . ?
C6A C1A N1A 119.91(16) . . ?
C2A C1A N1A 120.78(16) . . ?
C3A C2A C1A 120.05(17) . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C4A C3A C2A 120.64(17) . . ?
C4A C3A H3A 119.7 . . ?
C2A C3A H3A 119.7 . . ?
C3A C4A C5A 119.28(18) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C6A C5A C4A 120.62(18) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C5A C6A C1A 120.08(17) . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C8A C7A C12A 119.31(16) . . ?
C8A C7A N1A 120.18(16) . . ?
C12A C7A N1A 120.50(16) . . ?
C7A C8A C9A 120.00(19) . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C10A C9A C8A 120.79(19) . . ?
C10A C9A H9A 119.6 . . ?
C8A C9A H9A 119.6 . . ?
C9A C10A C11A 119.45(18) . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A H10A 120.3 . . ?
C10A C11A C12A 120.49(19) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A H11A 119.8 . . ?
C7A C12A C11A 119.89(19) . . ?
C7A C12A H12A 120.1 . . ?
C11A C12A H12A 120.1 . . ?
C14A C13A N1A 120.63(15) . . ?
C14A C13A C18A 119.10(15) . . ?
N1A C13A C18A 120.26(17) . . ?
C15A C14A C13A 118.98(15) . . ?
C15A C14A H14A 120.5 . . ?
C13A C14A H14A 120.5 . . ?
O1A C15A C14A 116.61(14) . . ?
O1A C15A C16A 119.95(14) . . ?
C14A C15A C16A 123.44(16) . . ?
C15A C16A C17A 116.52(15) . . ?
C15A C16A C19A 118.07(15) . . ?
C17A C16A C19A 125.41(15) . . ?
C18A C17A C16A 121.62(16) . . ?
C18A C17A H17A 119.2 . . ?
C16A C17A H17A 119.2 . . ?
C17A C18A C13A 120.32(17) . . ?
C17A C18A H18A 119.8 . . ?
C13A C18A H18A 119.8 . . ?
C20A C19A C16A 122.66(15) . . ?
C20A C19A H19A 118.7 . . ?
C16A C19A H19A 118.7 . . ?
C19A C20A C21A 118.91(15) . . ?
C19A C20A C22A 121.39(15) . . ?
C21A C20A C22A 119.70(15) . . ?
O2A C21A O1A 115.15(15) . . ?
O2A C21A C20A 127.48(17) . . ?
O1A C21A C20A 117.36(15) . . ?
N2A C22A C23A 121.00(15) . . ?
N2A C22A C20A 114.75(14) . . ?
C23A C22A C20A 124.22(14) . . ?
C24A C23A C22A 119.89(16) . . ?
C24A C23A H23A 120.1 . . ?
C22A C23A H23A 120.1 . . ?
C25A C24A C23A 119.04(17) . . ?
C25A C24A H24A 120.5 . . ?
C23A C24A H24A 120.5 . . ?
C26A C25A C24A 118.09(17) . . ?
C26A C25A H25A 121.0 . . ?
C24A C25A H25A 121.0 . . ?
N2A C26A C25A 124.29(16) . . ?
N2A C26A H26A 117.9 . . ?
C25A C26A H26A 117.9 . . ?
C15B O1B C21B 123.33(12) . . ?
C13B N1B C7D 119.55(14) . . ?
C13B N1B C7C 119.55(14) . . ?
C13B N1B C1B 120.25(14) . . ?
C7D N1B C1B 118.96(14) . . ?
C7C N1B C1B 118.96(14) . . ?
C26B N2B C22B 117.31(16) . . ?
C2B C1B C6B 119.60(18) . . ?
C2B C1B N1B 119.50(16) . . ?
C6B C1B N1B 120.89(17) . . ?
C3B C2B C1B 120.06(18) . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C4B C3B C2B 120.1(2) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C5B C4B C3B 120.0(2) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.33(19) . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B H5B 119.8 . . ?
C5B C6B C1B 119.85(19) . . ?
C5B C6B H6B 120.1 . . ?
C1B C6B H6B 120.1 . . ?
C12C C7C C8C 118.8(4) . . ?
C12C C7C N1B 125.4(4) . . ?
C8C C7C N1B 115.9(4) . . ?
C7C C8C C9C 120.1(5) . . ?
C7C C8C H8C 120.0 . . ?
C9C C8C H8C 120.0 . . ?
C10C C9C C8C 119.7(5) . . ?
C10C C9C H9C 120.2 . . ?
C8C C9C H9C 120.2 . . ?
C11C C10C C9C 120.5(5) . . ?
C11C C10C H10C 119.8 . . ?
C9C C10C H10C 119.8 . . ?
C10C C11C C12C 120.2(5) . . ?
C10C C11C H11C 119.9 . . ?
C12C C11C H11C 119.9 . . ?
C7C C12C C11C 120.8(5) . . ?
C7C C12C H12C 119.6 . . ?
C11C C12C H12C 119.6 . . ?
C8D C7D C12D 121.6(6) . . ?
C8D C7D N1B 130.7(6) . . ?
C12D C7D N1B 107.7(6) . . ?
C7D C8D C9D 118.9(9) . . ?
C7D C8D H8D 120.6 . . ?
C9D C8D H8D 120.6 . . ?
C10D C9D C8D 120.7(9) . . ?
C10D C9D H9D 119.6 . . ?
C8D C9D H9D 119.6 . . ?
C9D C10D C11D 120.0(9) . . ?
C9D C10D H10D 120.0 . . ?
C11D C10D H10D 120.0 . . ?
C10D C11D C12D 120.2(10) . . ?
C10D C11D H11D 119.9 . . ?
C12D C11D H11D 119.9 . . ?
C11D C12D C7D 118.5(9) . . ?
C11D C12D H12D 120.8 . . ?
C7D C12D H12D 120.8 . . ?
C14B C13B N1B 121.39(15) . . ?
C14B C13B C18B 119.45(15) . . ?
N1B C13B C18B 119.16(16) . . ?
C15B C14B C13B 119.09(15) . . ?
C15B C14B H14B 120.5 . . ?
C13B C14B H14B 120.5 . . ?
O1B C15B C14B 117.29(14) . . ?
O1B C15B C16B 119.95(14) . . ?
C14B C15B C16B 122.70(16) . . ?
C15B C16B C17B 117.25(15) . . ?
C15B C16B C19B 117.81(15) . . ?
C17B C16B C19B 124.85(15) . . ?
C18B C17B C16B 121.40(16) . . ?
C18B C17B H17B 119.3 . . ?
C16B C17B H17B 119.3 . . ?
C17B C18B C13B 120.05(16) . . ?
C17B C18B H18B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
C20B C19B C16B 123.03(15) . . ?
C20B C19B H19B 118.5 . . ?
C16B C19B H19B 118.5 . . ?
C19B C20B C21B 118.91(15) . . ?
C19B C20B C22B 120.71(14) . . ?
C21B C20B C22B 120.18(14) . . ?
O2B C21B O1B 115.55(14) . . ?
O2B C21B C20B 127.50(16) . . ?
O1B C21B C20B 116.93(14) . . ?
N2B C22B C23B 121.84(15) . . ?
N2B C22B C20B 113.45(15) . . ?
C23B C22B C20B 124.68(15) . . ?
C22B C23B C24B 119.27(17) . . ?
C22B C23B H23B 120.4 . . ?
C24B C23B H23B 120.4 . . ?
C25B C24B C23B 118.87(18) . . ?
C25B C24B H24B 120.6 . . ?
C23B C24B H24B 120.6 . . ?
C26B C25B C24B 118.21(18) . . ?
C26B C25B H25B 120.9 . . ?
C24B C25B H25B 120.9 . . ?
N2B C26B C25B 124.47(18) . . ?
N2B C26B H26B 117.8 . . ?
C25B C26B H26B 117.8 . . ?

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
C13A N1A C1A C6A 131.46(19) . . . . ?
C7A N1A C1A C6A -50.5(2) . . . . ?
C13A N1A C1A C2A -49.5(3) . . . . ?
C7A N1A C1A C2A 128.49(19) . . . . ?
C6A C1A C2A C3A -2.2(3) . . . . ?
N1A C1A C2A C3A 178.81(16) . . . . ?
C1A C2A C3A C4A 1.2(3) . . . . ?
C2A C3A C4A C5A 0.1(3) . . . . ?
C3A C4A C5A C6A -0.5(3) . . . . ?
C4A C5A C6A C1A -0.5(3) . . . . ?
C2A C1A C6A C5A 1.8(3) . . . . ?
N1A C1A C6A C5A -179.18(17) . . . . ?
C13A N1A C7A C8A -50.0(3) . . . . ?
C1A N1A C7A C8A 131.95(19) . . . . ?
C13A N1A C7A C12A 129.6(2) . . . . ?
C1A N1A C7A C12A -48.5(2) . . . . ?
C12A C7A C8A C9A -3.0(3) . . . . ?
N1A C7A C8A C9A 176.62(18) . . . . ?
C7A C8A C9A C10A 1.4(3) . . . . ?
C8A C9A C10A C11A 1.0(3) . . . . ?
C9A C10A C11A C12A -1.7(3) . . . . ?
C8A C7A C12A C11A 2.2(3) . . . . ?
N1A C7A C12A C11A -177.40(17) . . . . ?
C10A C11A C12A C7A 0.2(3) . . . . ?
C7A N1A C13A C14A -23.5(3) . . . . ?
C1A N1A C13A C14A 154.47(17) . . . . ?
C7A N1A C13A C18A 155.25(18) . . . . ?
C1A N1A C13A C18A -26.8(3) . . . . ?
N1A C13A C14A C15A 177.22(16) . . . . ?
C18A C13A C14A C15A -1.5(3) . . . . ?
C21A O1A C15A C14A 176.09(15) . . . . ?
C21A O1A C15A C16A -4.1(2) . . . . ?
C13A C14A C15A O1A -178.99(15) . . . . ?
C13A C14A C15A C16A 1.2(3) . . . . ?
O1A C15A C16A C17A -179.50(16) . . . . ?
C14A C15A C16A C17A 0.3(3) . . . . ?
O1A C15A C16A C19A 0.6(2) . . . . ?
C14A C15A C16A C19A -179.66(16) . . . . ?
C15A C16A C17A C18A -1.5(3) . . . . ?
C19A C16A C17A C18A 178.4(2) . . . . ?
C16A C17A C18A C13A 1.2(3) . . . . ?
C14A C13A C18A C17A 0.4(3) . . . . ?
N1A C13A C18A C17A -178.39(18) . . . . ?
C15A C16A C19A C20A 2.1(3) . . . . ?
C17A C16A C19A C20A -177.83(18) . . . . ?
C16A C19A C20A C21A -1.3(3) . . . . ?
C16A C19A C20A C22A 179.56(16) . . . . ?
C15A O1A C21A O2A -176.23(15) . . . . ?
C15A O1A C21A C20A 4.8(2) . . . . ?
C19A C20A C21A O2A 179.14(18) . . . . ?
C22A C20A C21A O2A -1.7(3) . . . . ?
C19A C20A C21A O1A -2.1(2) . . . . ?
C22A C20A C21A O1A 177.08(14) . . . . ?
C26A N2A C22A C23A -0.8(3) . . . . ?
C26A N2A C22A C20A -179.06(16) . . . . ?
C19A C20A C22A N2A 23.5(2) . . . . ?
C21A C20A C22A N2A -155.66(16) . . . . ?
C19A C20A C22A C23A -154.71(19) . . . . ?
C21A C20A C22A C23A 26.2(3) . . . . ?
N2A C22A C23A C24A 0.4(3) . . . . ?
C20A C22A C23A C24A 178.44(18) . . . . ?
C22A C23A C24A C25A 0.5(3) . . . . ?
C23A C24A C25A C26A -0.8(3) . . . . ?
C22A N2A C26A C25A 0.5(3) . . . . ?
C24A C25A C26A N2A 0.4(3) . . . . ?
C13B N1B C1B C2B -54.2(3) . . . . ?
C7D N1B C1B C2B 138.62(18) . . . . ?
C7C N1B C1B C2B 138.62(18) . . . . ?
C13B N1B C1B C6B 126.58(19) . . . . ?
C7D N1B C1B C6B -40.6(3) . . . . ?
C7C N1B C1B C6B -40.6(3) . . . . ?
C6B C1B C2B C3B -1.3(3) . . . . ?
N1B C1B C2B C3B 179.47(17) . . . . ?
C1B C2B C3B C4B 1.7(3) . . . . ?
C2B C3B C4B C5B -0.8(3) . . . . ?
C3B C4B C5B C6B -0.5(3) . . . . ?
C4B C5B C6B C1B 0.9(3) . . . . ?
C2B C1B C6B C5B 0.0(3) . . . . ?
N1B C1B C6B C5B 179.22(18) . . . . ?
C13B N1B C7C C12C 127.9(6) . . . . ?
C1B N1B C7C C12C -64.8(7) . . . . ?
C13B N1B C7C C8C -51.9(4) . . . . ?
C1B N1B C7C C8C 115.3(4) . . . . ?
C12C C7C C8C C9C 0.9(8) . . . . ?
N1B C7C C8C C9C -179.2(4) . . . . ?
C7C C8C C9C C10C -0.7(8) . . . . ?
C8C C9C C10C C11C 0.5(9) . . . . ?
C9C C10C C11C C12C -0.5(11) . . . . ?
C8C C7C C12C C11C -1.0(12) . . . . ?
N1B C7C C12C C11C 179.1(6) . . . . ?
C10C C11C C12C C7C 0.8(14) . . . . ?
C13B N1B C7D C8D -47.9(9) . . . . ?
C1B N1B C7D C8D 119.4(9) . . . . ?
C13B N1B C7D C12D 134.2(10) . . . . ?
C1B N1B C7D C12D -58.5(11) . . . . ?
C12D C7D C8D C9D -2.4(16) . . . . ?
N1B C7D C8D C9D 180.0(6) . . . . ?
C7D C8D C9D C10D -0.1(15) . . . . ?
C8D C9D C10D C11D 1(2) . . . . ?
C9D C10D C11D C12D 1(3) . . . . ?
C10D C11D C12D C7D -4(3) . . . . ?
C8D C7D C12D C11D 4(2) . . . . ?
N1B C7D C12D C11D -177.7(16) . . . . ?
C7D N1B C13B C14B 139.08(17) . . . . ?
C7C N1B C13B C14B 139.08(17) . . . . ?
C1B N1B C13B C14B -28.0(3) . . . . ?
C7D N1B C13B C18B -40.8(2) . . . . ?
C7C N1B C13B C18B -40.8(2) . . . . ?
C1B N1B C13B C18B 152.07(17) . . . . ?
N1B C13B C14B C15B -177.60(16) . . . . ?
C18B C13B C14B C15B 2.3(2) . . . . ?
C21B O1B C15B C14B -175.34(15) . . . . ?
C21B O1B C15B C16B 2.1(2) . . . . ?
C13B C14B C15B O1B 176.03(14) . . . . ?
C13B C14B C15B C16B -1.4(2) . . . . ?
O1B C15B C16B C17B -178.03(15) . . . . ?
C14B C15B C16B C17B -0.7(2) . . . . ?
O1B C15B C16B C19B -1.1(2) . . . . ?
C14B C15B C16B C19B 176.17(15) . . . . ?
C15B C16B C17B C18B 1.9(3) . . . . ?
C19B C16B C17B C18B -174.78(18) . . . . ?
C16B C17B C18B C13B -0.9(3) . . . . ?
C14B C13B C18B C17B -1.2(3) . . . . ?
N1B C13B C18B C17B 178.70(17) . . . . ?
C15B C16B C19B C20B -0.9(3) . . . . ?
C17B C16B C19B C20B 175.74(17) . . . . ?
C16B C19B C20B C21B 1.9(3) . . . . ?
C16B C19B C20B C22B -172.86(16) . . . . ?
C15B O1B C21B O2B 177.43(15) . . . . ?
C15B O1B C21B C20B -1.0(2) . . . . ?
C19B C20B C21B O2B -179.24(18) . . . . ?
C22B C20B C21B O2B -4.4(3) . . . . ?
C19B C20B C21B O1B -1.0(2) . . . . ?
C22B C20B C21B O1B 173.85(14) . . . . ?
C26B N2B C22B C23B -2.0(2) . . . . ?
C26B N2B C22B C20B 176.25(16) . . . . ?
C19B C20B C22B N2B 17.6(2) . . . . ?
C21B C20B C22B N2B -157.12(15) . . . . ?
C19B C20B C22B C23B -164.22(16) . . . . ?
C21B C20B C22B C23B 21.1(2) . . . . ?
N2B C22B C23B C24B 2.3(3) . . . . ?
C20B C22B C23B C24B -175.77(16) . . . . ?
C22B C23B C24B C25B -0.7(3) . . . . ?
C23B C24B C25B C26B -0.9(3) . . . . ?
C22B N2B C26B C25B 0.2(3) . . . . ?
C24B C25B C26B N2B 1.2(3) . . . . ?

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
C23A H23A O2A 0.94 2.33 2.882(2) 117.4 . yes
C2B H2B O1A 0.94 2.56 3.403(2) 148.8 2_646 yes
C23B H23B O2B 0.94 2.33 2.885(2) 117.6 . yes

_refine_diff_density_max         0.175
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_SPA1036
_database_code_depnum_ccdc_archive 'CCDC 2415629'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2025-01-09 deposited with the CCDC.	2025-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
7-(diphenylamino)-3-(pyridin-4-yl)-2H-chromen-2-one
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H18 N2 O2'
_chemical_formula_sum            'C26 H18 N2 O2'
_chemical_formula_weight         390.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 '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                   41.681(8)
_cell_length_b                   6.6370(13)
_cell_length_c                   14.028(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.94(3)
_cell_angle_gamma                90
_cell_volume                     3782.1(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    55171
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      30.000

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18981
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.777
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5306
_reflns_number_gt                4151
_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       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_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)+(0.0688P)²+1.2713P] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0100(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5306
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1469
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
O1 O 0.44500(2) 0.56821(12) 0.40780(7) 0.0289(2) Uani 1 1 d . . . . .
O2 O 0.48982(3) 0.43189(14) 0.38325(10) 0.0466(3) Uani 1 1 d . . . . .
N1 N 0.34158(2) 0.80329(18) 0.44912(9) 0.0310(2) Uani 1 1 d . . . . .
N2 N 0.58565(3) 0.89941(18) 0.33518(9) 0.0324(3) Uani 1 1 d . . . . .
C1 C 0.31345(3) 0.91501(19) 0.40650(10) 0.0300(3) Uani 1 1 d . . . . .
C2 C 0.31143(3) 1.0190(2) 0.31973(11) 0.0367(3) Uani 1 1 d . . . . .
H2 H 0.329137 1.015234 0.288432 0.044 Uiso 1 1 calc R U . . .
C3 C 0.28351(4) 1.1284(3) 0.27896(14) 0.0509(4) Uani 1 1 d . . . . .
H3 H 0.282568 1.200389 0.220697 0.061 Uiso 1 1 calc R U . . .
C4 C 0.25712(4) 1.1329(3) 0.32262(18) 0.0632(6) Uani 1 1 d . . . . .
H4 H 0.238189 1.207637 0.294703 0.076 Uiso 1 1 calc R U . . .
C5 C 0.25880(4) 1.0276(3) 0.40699(17) 0.0567(5) Uani 1 1 d . . . . .
H5 H 0.240654 1.028841 0.436475 0.068 Uiso 1 1 calc R U . . .
C6 C 0.28656(3) 0.9189(2) 0.45028(13) 0.0409(3) Uani 1 1 d . . . . .
H6 H 0.287280 0.848193 0.508786 0.049 Uiso 1 1 calc R U . . .
C7 C 0.34080(3) 0.66911(19) 0.52817(9) 0.0265(3) Uani 1 1 d . . . . .
C8 C 0.32638(3) 0.4812(2) 0.51089(11) 0.0355(3) Uani 1 1 d . . . . .
H8 H 0.316617 0.440400 0.446788 0.043 Uiso 1 1 calc R U . . .
C9 C 0.32647(4) 0.3537(2) 0.58909(13) 0.0437(4) Uani 1 1 d . . . . .
H9 H 0.316740 0.225585 0.577904 0.052 Uiso 1 1 calc R U . . .
C10 C 0.34064(4) 0.4128(3) 0.68263(13) 0.0437(4) Uani 1 1 d . . . . .
H10 H 0.340594 0.325468 0.735365 0.052 Uiso 1 1 calc R U . . .
C11 C 0.35490(4) 0.5996(2) 0.69921(11) 0.0392(3) Uani 1 1 d . . . . .
H11 H 0.364641 0.639830 0.763421 0.047 Uiso 1 1 calc R U . . .
C12 C 0.35503(3) 0.7284(2) 0.62247(10) 0.0308(3) Uani 1 1 d . . . . .
H12 H 0.364785 0.856355 0.634208 0.037 Uiso 1 1 calc R U . . .
C13 C 0.37300(3) 0.84676(19) 0.43297(9) 0.0247(2) Uani 1 1 d . . . . .
C14 C 0.38358(3) 1.04433(19) 0.42450(9) 0.0274(3) Uani 1 1 d . . . . .
H14 H 0.369346 1.152525 0.428140 0.033 Uiso 1 1 calc R U . . .
C15 C 0.41463(3) 1.08124(18) 0.41089(9) 0.0258(3) Uani 1 1 d . . . . .
H15 H 0.421466 1.214705 0.404915 0.031 Uiso 1 1 calc R U . . .
C16 C 0.43619(3) 0.92244(16) 0.40584(8) 0.0206(2) Uani 1 1 d . . . . .
C17 C 0.42516(3) 0.72862(17) 0.41442(8) 0.0220(2) Uani 1 1 d . . . . .
C18 C 0.39416(3) 0.68774(18) 0.42892(9) 0.0259(2) Uani 1 1 d . . . . .
H18 H 0.387511 0.554253 0.435926 0.031 Uiso 1 1 calc R U . . .
C19 C 0.46869(3) 0.94862(17) 0.39242(8) 0.0216(2) Uani 1 1 d . . . . .
H19 H 0.476657 1.080233 0.388768 0.026 Uiso 1 1 calc R U . . .
C20 C 0.48869(3) 0.79134(17) 0.38468(8) 0.0209(2) Uani 1 1 d . . . . .
C21 C 0.47611(3) 0.58857(18) 0.39078(10) 0.0270(3) Uani 1 1 d . . . . .
C22 C 0.56405(3) 1.0456(2) 0.33693(10) 0.0301(3) Uani 1 1 d . . . . .
H22 H 0.570499 1.178265 0.326945 0.036 Uiso 1 1 calc R U . . .
C23 C 0.53284(3) 1.01686(18) 0.35236(9) 0.0270(3) Uani 1 1 d . . . . .
H23 H 0.518804 1.127698 0.352375 0.032 Uiso 1 1 calc R U . . .
C24 C 0.52215(3) 0.82320(17) 0.36792(8) 0.0221(2) Uani 1 1 d . . . . .
C25 C 0.54459(3) 0.6697(2) 0.36593(10) 0.0306(3) Uani 1 1 d . . . . .
H25 H 0.538945 0.535279 0.375589 0.037 Uiso 1 1 calc R U . . .
C26 C 0.57536(3) 0.7153(2) 0.34964(11) 0.0351(3) Uani 1 1 d . . . . .
H26 H 0.589996 0.607888 0.348788 0.042 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 C17 1.3638(13) . ?
O1 C21 1.3769(14) . ?
O2 C21 1.2024(15) . ?
N1 C1 1.4027(16) . ?
N1 C13 1.4082(14) . ?
N1 C7 1.4283(17) . ?
N2 C26 1.3258(18) . ?
N2 C22 1.3276(17) . ?
C1 C2 1.385(2) . ?
C1 C6 1.3940(19) . ?
C2 C3 1.382(2) . ?
C2 H2 0.9400 . ?
C3 C4 1.374(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.363(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.383(2) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C12 1.3803(19) . ?
C7 C8 1.3821(18) . ?
C8 C9 1.385(2) . ?
C8 H8 0.9400 . ?
C9 C10 1.370(2) . ?
C9 H9 0.9400 . ?
C10 C11 1.372(2) . ?
C10 H10 0.9400 . ?
C11 C12 1.376(2) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C18 1.3846(16) . ?
C13 C14 1.3969(17) . ?
C14 C15 1.3720(16) . ?
C14 H14 0.9400 . ?
C15 C16 1.3972(15) . ?
C15 H15 0.9400 . ?
C16 C17 1.3804(15) . ?
C16 C19 1.4194(15) . ?
C17 C18 1.3793(15) . ?
C18 H18 0.9400 . ?
C19 C20 1.3552(15) . ?
C19 H19 0.9400 . ?
C20 C21 1.4537(16) . ?
C20 C24 1.4805(15) . ?
C22 C23 1.3791(16) . ?
C22 H22 0.9400 . ?
C23 C24 1.3936(16) . ?
C23 H23 0.9400 . ?
C24 C25 1.3879(16) . ?
C25 C26 1.3855(17) . ?
C25 H25 0.9400 . ?
C26 H26 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
C17 O1 C21 122.97(9) . . ?
C1 N1 C13 122.81(11) . . ?
C1 N1 C7 119.88(10) . . ?
C13 N1 C7 115.88(10) . . ?
C26 N2 C22 115.27(11) . . ?
C2 C1 C6 118.76(13) . . ?
C2 C1 N1 121.24(12) . . ?
C6 C1 N1 119.99(13) . . ?
C3 C2 C1 120.36(15) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.73(18) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.03(15) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.61(16) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.49(16) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C12 C7 C8 120.13(12) . . ?
C12 C7 N1 119.12(11) . . ?
C8 C7 N1 120.74(12) . . ?
C7 C8 C9 119.25(14) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.53(14) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.89(15) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.42(14) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 119.78(13) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C18 C13 C14 119.74(10) . . ?
C18 C13 N1 118.31(11) . . ?
C14 C13 N1 121.90(11) . . ?
C15 C14 C13 120.32(11) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.66(11) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 117.90(10) . . ?
C17 C16 C19 118.16(10) . . ?
C15 C16 C19 123.93(10) . . ?
O1 C17 C18 117.31(10) . . ?
O1 C17 C16 120.18(10) . . ?
C18 C17 C16 122.51(11) . . ?
C17 C18 C13 118.84(11) . . ?
C17 C18 H18 120.6 . . ?
C13 C18 H18 120.6 . . ?
C20 C19 C16 122.59(10) . . ?
C20 C19 H19 118.7 . . ?
C16 C19 H19 118.7 . . ?
C19 C20 C21 118.17(10) . . ?
C19 C20 C24 121.39(10) . . ?
C21 C20 C24 120.42(10) . . ?
O2 C21 O1 114.50(11) . . ?
O2 C21 C20 127.66(11) . . ?
O1 C21 C20 117.84(10) . . ?
N2 C22 C23 124.69(12) . . ?
N2 C22 H22 117.7 . . ?
C23 C22 H22 117.7 . . ?
C22 C23 C24 119.90(11) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 115.67(11) . . ?
C25 C24 C20 124.17(11) . . ?
C23 C24 C20 120.16(10) . . ?
C26 C25 C24 119.73(12) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
N2 C26 C25 124.74(12) . . ?
N2 C26 H26 117.6 . . ?
C25 C26 H26 117.6 . . ?

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
C13 N1 C1 C2 25.5(2) . . . . ?
C7 N1 C1 C2 -168.70(12) . . . . ?
C13 N1 C1 C6 -156.01(13) . . . . ?
C7 N1 C1 C6 9.8(2) . . . . ?
C6 C1 C2 C3 1.6(2) . . . . ?
N1 C1 C2 C3 -179.95(14) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C2 C1 C6 C5 -0.7(2) . . . . ?
N1 C1 C6 C5 -179.23(14) . . . . ?
C1 N1 C7 C12 -101.75(14) . . . . ?
C13 N1 C7 C12 64.99(15) . . . . ?
C1 N1 C7 C8 79.05(16) . . . . ?
C13 N1 C7 C8 -114.21(13) . . . . ?
C12 C7 C8 C9 -0.13(19) . . . . ?
N1 C7 C8 C9 179.05(12) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C10 C11 C12 C7 -0.1(2) . . . . ?
C8 C7 C12 C11 0.17(18) . . . . ?
N1 C7 C12 C11 -179.03(11) . . . . ?
C1 N1 C13 C18 -145.20(13) . . . . ?
C7 N1 C13 C18 48.49(16) . . . . ?
C1 N1 C13 C14 37.07(19) . . . . ?
C7 N1 C13 C14 -129.24(13) . . . . ?
C18 C13 C14 C15 0.88(19) . . . . ?
N1 C13 C14 C15 178.58(12) . . . . ?
C13 C14 C15 C16 -0.36(19) . . . . ?
C14 C15 C16 C17 0.34(18) . . . . ?
C14 C15 C16 C19 -179.66(11) . . . . ?
C21 O1 C17 C18 178.20(11) . . . . ?
C21 O1 C17 C16 -1.24(18) . . . . ?
C15 C16 C17 O1 178.54(11) . . . . ?
C19 C16 C17 O1 -1.46(17) . . . . ?
C15 C16 C17 C18 -0.88(18) . . . . ?
C19 C16 C17 C18 179.13(11) . . . . ?
O1 C17 C18 C13 -178.03(11) . . . . ?
C16 C17 C18 C13 1.40(19) . . . . ?
C14 C13 C18 C17 -1.37(18) . . . . ?
N1 C13 C18 C17 -179.15(11) . . . . ?
C17 C16 C19 C20 2.16(18) . . . . ?
C15 C16 C19 C20 -177.84(11) . . . . ?
C16 C19 C20 C21 -0.21(17) . . . . ?
C16 C19 C20 C24 178.25(10) . . . . ?
C17 O1 C21 O2 -177.24(12) . . . . ?
C17 O1 C21 C20 3.19(18) . . . . ?
C19 C20 C21 O2 178.09(15) . . . . ?
C24 C20 C21 O2 -0.4(2) . . . . ?
C19 C20 C21 O1 -2.40(17) . . . . ?
C24 C20 C21 O1 179.12(10) . . . . ?
C26 N2 C22 C23 0.0(2) . . . . ?
N2 C22 C23 C24 0.3(2) . . . . ?
C22 C23 C24 C25 -0.38(18) . . . . ?
C22 C23 C24 C20 179.91(11) . . . . ?
C19 C20 C24 C25 175.44(12) . . . . ?
C21 C20 C24 C25 -6.13(18) . . . . ?
C19 C20 C24 C23 -4.87(18) . . . . ?
C21 C20 C24 C23 173.56(11) . . . . ?
C23 C24 C25 C26 0.29(19) . . . . ?
C20 C24 C25 C26 179.99(12) . . . . ?
C22 N2 C26 C25 -0.1(2) . . . . ?
C24 C25 C26 N2 -0.1(2) . . . . ?

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
C12 H12 N2 0.94 2.59 3.4510(18) 153.4 5_676 yes
C23 H23 O2 0.94 2.44 3.3674(17) 168.6 1_565 yes
C25 H25 O2 0.94 2.19 2.8303(17) 124.9 . yes

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_spa1042_tw
_database_code_depnum_ccdc_archive 'CCDC 2415630'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2025-01-09 deposited with the CCDC.	2025-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
'7-(diphenylamino)-3-(pyridin-2-yl)-2H-chromen-2-one picric acid'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C26 H18 N2 O2), 2(C6 H3 N3 O7), C H4 O'
_chemical_formula_sum            'C65 H46 N10 O19'
_chemical_formula_weight         1271.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   6.4780(13)
_cell_length_b                   15.020(3)
_cell_length_c                   28.896(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.10(3)
_cell_angle_gamma                90
_cell_volume                     2807.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    73889
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      30.000

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.059
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13336
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.355
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             13336
_reflns_number_gt                8601
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_max     0.940
_reflns_Friedel_fraction_full    0.956

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1820P)²] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.176(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2744 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(8)
_chemical_absolute_configuration .
_refine_ls_number_reflns         13336
_refine_ls_number_parameters     861
_refine_ls_number_restraints     221
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.1024
_refine_ls_wR_factor_ref         0.2918
_refine_ls_wR_factor_gt          0.2620
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.049
_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
O1A O 0.2350(11) 0.3725(3) 0.85273(19) 0.0387(13) Uani 1 1 d . . . . .
O2A O 0.2109(15) 0.4671(4) 0.7955(2) 0.0550(19) Uani 1 1 d . . . . .
N1A N 0.2790(14) 0.1818(4) 0.9835(2) 0.0432(18) Uani 1 1 d . . . . .
N2A N 0.1589(14) 0.4117(5) 0.7086(2) 0.0449(17) Uani 1 1 d . . . . .
C1A C 0.3319(16) 0.2562(5) 1.0136(3) 0.0400(18) Uani 1 1 d . . . . .
C2A C 0.5340(17) 0.2879(7) 1.0149(3) 0.052(2) Uani 1 1 d . . . . .
H2A H 0.634432 0.262063 0.996817 0.063 Uiso 1 1 calc R U . . .
C3A C 0.580(2) 0.3591(7) 1.0439(4) 0.061(3) Uani 1 1 d . . . . .
H3A H 0.715128 0.382503 1.045552 0.073 Uiso 1 1 calc R U . . .
C4A C 0.433(2) 0.3963(6) 1.0705(3) 0.058(3) Uani 1 1 d . . . . .
H4A H 0.467683 0.444354 1.090251 0.069 Uiso 1 1 calc R U . . .
C5A C 0.233(2) 0.3633(6) 1.0683(4) 0.059(3) Uani 1 1 d . . . . .
H5A H 0.131986 0.389306 1.086233 0.070 Uiso 1 1 calc R U . . .
C6A C 0.183(2) 0.2925(7) 1.0399(3) 0.056(2) Uani 1 1 d . . . . .
H6A H 0.048434 0.269049 1.038453 0.067 Uiso 1 1 calc R U . . .
C7A C 0.2421(18) 0.0988(5) 1.0065(3) 0.044(2) Uani 1 1 d . . . . .
C8A C 0.0437(19) 0.0631(6) 1.0040(3) 0.052(2) Uani 1 1 d . . . . .
H8A H -0.061280 0.089961 0.985050 0.063 Uiso 1 1 calc R U . . .
C9A C 0.002(3) -0.0121(7) 1.0294(4) 0.068(3) Uani 1 1 d . . . . .
H9A H -0.133164 -0.035207 1.028360 0.082 Uiso 1 1 calc R U . . .
C10A C 0.155(2) -0.0533(7) 1.0561(4) 0.065(3) Uani 1 1 d . . . . .
H10A H 0.125452 -0.104177 1.073501 0.078 Uiso 1 1 calc R U . . .
C11A C 0.355(3) -0.0186(8) 1.0569(4) 0.069(4) Uani 1 1 d . . . . .
H11A H 0.461980 -0.047018 1.074452 0.083 Uiso 1 1 calc R U . . .
C12A C 0.396(2) 0.0583(7) 1.0319(3) 0.056(2) Uani 1 1 d . . . . .
H12A H 0.530675 0.081797 1.032733 0.067 Uiso 1 1 calc R U . . .
C13A C 0.2555(16) 0.1925(4) 0.9375(3) 0.0373(18) Uani 1 1 d . . . . .
C14A C 0.2611(16) 0.2776(5) 0.9172(3) 0.0392(19) Uani 1 1 d . . . . .
H14A H 0.284193 0.328117 0.935964 0.047 Uiso 1 1 calc R U . . .
C15A C 0.2334(14) 0.2869(5) 0.8709(3) 0.0333(15) Uani 1 1 d . . . . .
C16A C 0.2071(13) 0.2147(4) 0.8403(3) 0.0313(15) Uani 1 1 d . . . . .
C17A C 0.2032(16) 0.1292(4) 0.8610(3) 0.0383(18) Uani 1 1 d . . . . .
H17A H 0.184693 0.078400 0.842256 0.046 Uiso 1 1 calc R U . . .
C18A C 0.2255(17) 0.1205(5) 0.9068(3) 0.043(2) Uani 1 1 d . . . . .
H18A H 0.220874 0.062902 0.919411 0.051 Uiso 1 1 calc R U . . .
C19A C 0.1953(14) 0.2285(5) 0.7930(3) 0.0361(16) Uani 1 1 d . . . . .
H19A H 0.184944 0.179562 0.772727 0.043 Uiso 1 1 calc R U . . .
C20A C 0.1986(15) 0.3136(5) 0.7753(3) 0.0363(17) Uani 1 1 d . . . . .
C21A C 0.2164(15) 0.3887(5) 0.8071(3) 0.0395(18) Uani 1 1 d . . . . .
C22A C 0.1813(16) 0.3292(6) 0.7250(3) 0.0417(18) Uani 1 1 d . . . . .
C23A C 0.2003(19) 0.2611(6) 0.6931(3) 0.052(2) Uani 1 1 d . . . . .
H23A H 0.224147 0.202381 0.703296 0.063 Uiso 1 1 calc R U . . .
C24A C 0.184(2) 0.2798(7) 0.6468(3) 0.057(3) Uani 1 1 d . . . . .
H24A H 0.193252 0.233455 0.625145 0.069 Uiso 1 1 calc R U . . .
C25A C 0.155(2) 0.3652(6) 0.6319(3) 0.054(2) Uani 1 1 d . . . . .
H25A H 0.143947 0.377914 0.599971 0.064 Uiso 1 1 calc R U . . .
C26A C 0.1432(19) 0.4318(6) 0.6634(3) 0.050(2) Uani 1 1 d . . . . .
H26A H 0.124137 0.491081 0.653700 0.059 Uiso 1 1 calc R U . . .
O1B O 0.4949(12) 0.6205(4) 0.6313(2) 0.0471(16) Uani 1 1 d . . . . .
O2B O 0.5510(15) 0.5241(4) 0.6873(2) 0.062(2) Uani 1 1 d . . . . .
N1B N 0.3738(17) 0.8114(5) 0.5014(3) 0.055(2) Uani 1 1 d . . . . .
N2B N 0.6560(15) 0.5746(5) 0.7722(2) 0.0451(18) Uani 1 1 d . . . . .
C1B C 0.4083(19) 0.7435(6) 0.4691(3) 0.049(2) Uani 1 1 d . . . . .
C2B C 0.255(2) 0.7205(7) 0.4354(4) 0.059(3) Uani 1 1 d . . . . .
H2BA H 0.126504 0.749399 0.435085 0.071 Uiso 1 1 calc R U . . .
C3B C 0.289(2) 0.6573(9) 0.4031(4) 0.071(3) Uani 1 1 d . . . . .
H3B H 0.185848 0.643436 0.380127 0.085 Uiso 1 1 calc R U . . .
C4B C 0.479(3) 0.6132(7) 0.4047(3) 0.070(4) Uani 1 1 d . . . . .
H4B H 0.502442 0.569022 0.382517 0.084 Uiso 1 1 calc R U . . .
C5B C 0.630(3) 0.6327(7) 0.4373(3) 0.069(4) Uani 1 1 d . . . . .
H5B H 0.756757 0.601909 0.438135 0.083 Uiso 1 1 calc R U . . .
C6B C 0.596(2) 0.6988(6) 0.4696(3) 0.054(2) Uani 1 1 d . . . . .
H6B H 0.700721 0.713373 0.492048 0.065 Uiso 1 1 calc R U . . .
C7B C 0.2552(18) 0.8865(6) 0.4878(3) 0.050(2) Uani 1 1 d . . . . .
C8B C 0.0840(19) 0.9113(8) 0.5108(4) 0.059(3) Uani 1 1 d . . . . .
H8B H 0.046997 0.878013 0.536584 0.071 Uiso 1 1 calc R U . . .
C9B C -0.036(2) 0.9842(10) 0.4968(5) 0.078(4) Uani 1 1 d . . . . .
H9B H -0.152464 1.000084 0.512976 0.094 Uiso 1 1 calc R U . . .
C10B C 0.019(3) 1.0327(8) 0.4590(5) 0.074(4) Uani 1 1 d . . . . .
H10B H -0.059395 1.082642 0.449179 0.089 Uiso 1 1 calc R U . . .
C11B C 0.188(2) 1.0073(7) 0.4358(4) 0.070(4) Uani 1 1 d . . . . .
H11B H 0.223333 1.040509 0.409865 0.084 Uiso 1 1 calc R U . . .
C12B C 0.308(2) 0.9348(7) 0.4490(4) 0.057(2) Uani 1 1 d . . . . .
H12B H 0.422484 0.918491 0.432280 0.068 Uiso 1 1 calc R U . . .
C13B C 0.4272(17) 0.7985(6) 0.5486(3) 0.046(2) Uani 1 1 d . . . . .
C14B C 0.4376(17) 0.7143(6) 0.5675(3) 0.047(2) Uani 1 1 d . . . . .
H14B H 0.409169 0.663913 0.548951 0.057 Uiso 1 1 calc R U . . .
C15B C 0.4908(15) 0.7056(5) 0.6142(3) 0.0402(18) Uani 1 1 d . . . . .
C16B C 0.5330(14) 0.7763(5) 0.6432(3) 0.0369(17) Uani 1 1 d . . . . .
C17B C 0.5247(18) 0.8621(6) 0.6229(3) 0.047(2) Uani 1 1 d . . . . .
H17B H 0.555878 0.912290 0.641386 0.056 Uiso 1 1 calc R U . . .
C18B C 0.4729(19) 0.8731(6) 0.5774(3) 0.050(2) Uani 1 1 d . . . . .
H18B H 0.467020 0.930712 0.564698 0.060 Uiso 1 1 calc R U . . .
C19B C 0.5796(15) 0.7592(6) 0.6903(3) 0.0407(18) Uani 1 1 d . . . . .
H19B H 0.607279 0.807840 0.710162 0.049 Uiso 1 1 calc R U . . .
C20B C 0.5867(15) 0.6779(5) 0.7084(3) 0.0398(18) Uani 1 1 d . . . . .
C21B C 0.5456(16) 0.6018(5) 0.6769(3) 0.043(2) Uani 1 1 d . . . . .
C22B C 0.6251(16) 0.6591(5) 0.7574(3) 0.0399(18) Uani 1 1 d . . . . .
C23B C 0.640(2) 0.7256(6) 0.7909(3) 0.052(3) Uani 1 1 d . . . . .
H23B H 0.617937 0.785379 0.782417 0.063 Uiso 1 1 calc R U . . .
C24B C 0.686(3) 0.7045(7) 0.8356(4) 0.073(4) Uani 1 1 d . . . . .
H24B H 0.693796 0.749726 0.858111 0.088 Uiso 1 1 calc R U . . .
C25B C 0.722(3) 0.6151(7) 0.8490(4) 0.083(5) Uani 1 1 d . . . . .
H25B H 0.759126 0.599815 0.879851 0.100 Uiso 1 1 calc R U . . .
C26B C 0.700(2) 0.5530(7) 0.8157(3) 0.061(3) Uani 1 1 d . . . . .
H26B H 0.717679 0.492690 0.823669 0.073 Uiso 1 1 calc R U . . .
O1C O 0.7183(16) 0.3295(4) 0.8371(2) 0.061(2) Uani 1 1 d . . . . .
H1C H 0.659630 0.325945 0.861887 0.091 Uiso 1 1 calc R U . . .
O2C O 0.730(2) 0.3961(5) 0.7553(3) 0.093(4) Uani 1 1 d . . . . .
O3C O 0.6945(19) 0.3144(6) 0.6963(3) 0.080(3) Uani 1 1 d . . . . .
O4C O 0.6304(18) 0.0062(6) 0.7050(4) 0.088(3) Uani 1 1 d . . . . .
O5C O 0.639(2) -0.0612(5) 0.7696(4) 0.094(3) Uani 1 1 d . . . . .
O6C O 0.7120(16) 0.0944(5) 0.9102(3) 0.070(2) Uani 1 1 d . . . . .
O7C O 0.7725(16) 0.2353(5) 0.9134(3) 0.067(2) Uani 1 1 d . . . . .
N1C N 0.7033(15) 0.3231(6) 0.7386(3) 0.053(2) Uani 1 1 d . . . . .
N2C N 0.6440(18) 0.0051(6) 0.7469(4) 0.073(3) Uani 1 1 d . . . . .
N3C N 0.7273(13) 0.1682(5) 0.8914(3) 0.0454(17) Uani 1 1 d . . . . .
C1C C 0.7106(14) 0.2576(5) 0.8176(3) 0.0378(17) Uani 1 1 d . . . . .
C2C C 0.6960(15) 0.2469(6) 0.7673(3) 0.0422(18) Uani 1 1 d . . . . .
C3C C 0.6757(16) 0.1660(6) 0.7450(3) 0.047(2) Uani 1 1 d . . . . .
H3C H 0.669470 0.162965 0.712451 0.056 Uiso 1 1 calc R U . . .
C4C C 0.6649(17) 0.0906(6) 0.7708(4) 0.051(2) Uani 1 1 d . . . . .
C5C C 0.6858(17) 0.0919(6) 0.8187(4) 0.050(2) Uani 1 1 d . . . . .
H5C H 0.685879 0.038245 0.835496 0.060 Uiso 1 1 calc R U . . .
C6C C 0.7063(14) 0.1720(5) 0.8419(3) 0.0393(17) Uani 1 1 d . . . . .
O1D O 0.1403(17) 1.0213(4) 0.7554(3) 0.068(2) Uani 1 1 d . U . . .
H1D H 0.118073 1.020573 0.783401 0.101 Uiso 1 1 calc R U . . .
O2D O 0.127(2) 1.0643(5) 0.6660(4) 0.096(4) Uani 1 1 d . U . . .
O3D O 0.006(2) 0.9701(5) 0.6176(3) 0.084(3) Uani 1 1 d . U . . .
O4D O 0.0241(15) 0.6643(5) 0.6489(3) 0.063(2) Uani 1 1 d . U . . .
O5D O 0.0868(14) 0.6160(4) 0.7184(3) 0.0584(18) Uani 1 1 d . U . . .
N1D N 0.0706(16) 0.9892(5) 0.6563(3) 0.055(2) Uani 1 1 d . U . . .
N2D N 0.0609(14) 0.6764(5) 0.6905(3) 0.0446(17) Uani 1 1 d . U . . .
N3D1 N 0.1574(19) 0.8795(7) 0.8186(3) 0.072(2) Uani 0.60(2) 1 d D U P A 1
O6D1 O 0.049(2) 0.9297(8) 0.8389(4) 0.103(3) Uani 0.60(2) 1 d D U P A 1
O7D1 O 0.247(4) 0.8233(15) 0.8432(5) 0.116(6) Uani 0.60(2) 1 d D U P A 1
N3D2 N 0.1574(19) 0.8795(7) 0.8186(3) 0.072(2) Uani 0.40(2) 1 d D U P A 2
O6D2 O 0.049(2) 0.9297(8) 0.8389(4) 0.103(3) Uani 0.40(2) 1 d D U P A 2
O7D2 O 0.333(4) 0.905(2) 0.8315(8) 0.101(6) Uani 0.40(2) 1 d D U P A 2
C1D C 0.1196(18) 0.9470(6) 0.7396(3) 0.0484(19) Uani 1 1 d . U . . .
C2D C 0.0871(16) 0.9203(5) 0.6918(3) 0.0433(17) Uani 1 1 d . U . . .
C3D C 0.0635(15) 0.8355(6) 0.6763(3) 0.0407(17) Uani 1 1 d . U . . .
H3D H 0.036408 0.824482 0.644499 0.049 Uiso 1 1 calc R U . . .
C4D C 0.0790(16) 0.7661(5) 0.7069(3) 0.0426(17) Uani 1 1 d . U . . .
C5D C 0.1185(17) 0.7813(5) 0.7543(3) 0.0442(18) Uani 1 1 d . U . . .
H5D H 0.139226 0.733862 0.775228 0.053 Uiso 1 1 calc R U . . .
C6D C 0.1259(18) 0.8672(6) 0.7688(3) 0.050(2) Uani 1 1 d D U . . .
O1E O 0.196(4) 0.6396(9) 0.8309(4) 0.139(7) Uani 1 1 d D . . . .
H1E H 0.189176 0.586517 0.822974 0.209 Uiso 1 1 calc R U . . .
C1E C 0.199(7) 0.646(3) 0.8824(5) 0.23(2) Uani 1 1 d D . . . .
H1EA H 0.204605 0.708010 0.891620 0.350 Uiso 1 1 calc R U . . .
H1EB H 0.320030 0.615144 0.895705 0.350 Uiso 1 1 calc R U . . .
H1EC H 0.075309 0.618686 0.893436 0.350 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 C21A 1.341(10) . ?
O1A C15A 1.387(8) . ?
O2A C21A 1.225(10) . ?
N1A C13A 1.338(10) . ?
N1A C7A 1.439(10) . ?
N1A C1A 1.446(10) . ?
N2A C22A 1.332(11) . ?
N2A C26A 1.338(11) . ?
C1A C6A 1.372(14) . ?
C1A C2A 1.392(15) . ?
C2A C3A 1.382(13) . ?
C2A H2A 0.9400 . ?
C3A C4A 1.378(17) . ?
C3A H3A 0.9400 . ?
C4A C5A 1.383(19) . ?
C4A H4A 0.9400 . ?
C5A C6A 1.372(15) . ?
C5A H5A 0.9400 . ?
C6A H6A 0.9400 . ?
C7A C12A 1.351(15) . ?
C7A C8A 1.391(16) . ?
C8A C9A 1.382(13) . ?
C8A H8A 0.9400 . ?
C9A C10A 1.37(2) . ?
C9A H9A 0.9400 . ?
C10A C11A 1.40(2) . ?
C10A H10A 0.9400 . ?
C11A C12A 1.396(16) . ?
C11A H11A 0.9400 . ?
C12A H12A 0.9400 . ?
C13A C18A 1.405(10) . ?
C13A C14A 1.408(10) . ?
C14A C15A 1.348(11) . ?
C14A H14A 0.9400 . ?
C15A C16A 1.404(9) . ?
C16A C19A 1.380(10) . ?
C16A C17A 1.417(9) . ?
C17A C18A 1.331(11) . ?
C17A H17A 0.9400 . ?
C18A H18A 0.9400 . ?
C19A C20A 1.377(11) . ?
C19A H19A 0.9400 . ?
C20A C21A 1.455(10) . ?
C20A C22A 1.470(10) . ?
C22A C23A 1.387(11) . ?
C23A C24A 1.364(13) . ?
C23A H23A 0.9400 . ?
C24A C25A 1.364(14) . ?
C24A H24A 0.9400 . ?
C25A C26A 1.359(13) . ?
C25A H25A 0.9400 . ?
C26A H26A 0.9400 . ?
O1B C21B 1.369(10) . ?
O1B C15B 1.370(9) . ?
O2B C21B 1.205(10) . ?
N1B C13B 1.404(11) . ?
N1B C7B 1.408(12) . ?
N1B C1B 1.408(12) . ?
N2B C26B 1.316(12) . ?
N2B C22B 1.352(10) . ?
C1B C6B 1.387(17) . ?
C1B C2B 1.394(14) . ?
C2B C3B 1.357(17) . ?
C2B H2BA 0.9400 . ?
C3B C4B 1.40(2) . ?
C3B H3B 0.9400 . ?
C4B C5B 1.36(2) . ?
C4B H4B 0.9400 . ?
C5B C6B 1.388(14) . ?
C5B H5B 0.9400 . ?
C6B H6B 0.9400 . ?
C7B C8B 1.373(16) . ?
C7B C12B 1.394(14) . ?
C8B C9B 1.390(18) . ?
C8B H8B 0.9400 . ?
C9B C10B 1.38(2) . ?
C9B H9B 0.9400 . ?
C10B C11B 1.37(2) . ?
C10B H10B 0.9400 . ?
C11B C12B 1.380(16) . ?
C11B H11B 0.9400 . ?
C12B H12B 0.9400 . ?
C13B C14B 1.377(12) . ?
C13B C18B 1.416(12) . ?
C14B C15B 1.382(12) . ?
C14B H14B 0.9400 . ?
C15B C16B 1.371(11) . ?
C16B C19B 1.402(11) . ?
C16B C17B 1.416(11) . ?
C17B C18B 1.348(12) . ?
C17B H17B 0.9400 . ?
C18B H18B 0.9400 . ?
C19B C20B 1.327(12) . ?
C19B H19B 0.9400 . ?
C20B C22B 1.450(11) . ?
C20B C21B 1.477(11) . ?
C22B C23B 1.392(12) . ?
C23B C24B 1.346(14) . ?
C23B H23B 0.9400 . ?
C24B C25B 1.414(15) . ?
C24B H24B 0.9400 . ?
C25B C26B 1.341(16) . ?
C25B H25B 0.9400 . ?
C26B H26B 0.9400 . ?
O1C C1C 1.218(10) . ?
O1C H1C 0.8300 . ?
O2C N1C 1.207(12) . ?
O3C N1C 1.227(11) . ?
O4C N2C 1.210(15) . ?
O5C N2C 1.194(15) . ?
O6C N3C 1.241(10) . ?
O7C N3C 1.219(11) . ?
N1C C2C 1.415(12) . ?
N2C C4C 1.462(11) . ?
N3C C6C 1.431(12) . ?
C1C C2C 1.460(12) . ?
C1C C6C 1.466(11) . ?
C2C C3C 1.379(13) . ?
C3C C4C 1.360(15) . ?
C3C H3C 0.9400 . ?
C4C C5C 1.384(15) . ?
C5C C6C 1.379(12) . ?
C5C H5C 0.9400 . ?
O1D C1D 1.210(10) . ?
O1D H1D 0.8300 . ?
O2D N1D 1.214(12) . ?
O3D N1D 1.208(12) . ?
O4D N2D 1.225(10) . ?
O5D N2D 1.220(10) . ?
N1D C2D 1.456(12) . ?
N2D C4D 1.432(10) . ?
N3D1 O6D1 1.202(13) . ?
N3D1 O7D1 1.228(18) . ?
N3D1 C6D 1.454(12) . ?
N3D2 O6D2 1.202(13) . ?
N3D2 O7D2 1.24(2) . ?
N3D2 C6D 1.454(12) . ?
C1D C2D 1.444(13) . ?
C1D C6D 1.465(13) . ?
C2D C3D 1.356(12) . ?
C3D C4D 1.367(12) . ?
C3D H3D 0.9400 . ?
C4D C5D 1.398(12) . ?
C5D C6D 1.357(12) . ?
C5D H5D 0.9400 . ?
O1E C1E 1.491(12) . ?
O1E H1E 0.8300 . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E H1EC 0.9700 . ?

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
C21A O1A C15A 122.5(6) . . ?
C13A N1A C7A 123.4(6) . . ?
C13A N1A C1A 120.9(6) . . ?
C7A N1A C1A 115.6(6) . . ?
C22A N2A C26A 124.0(7) . . ?
C6A C1A C2A 122.5(8) . . ?
C6A C1A N1A 119.3(9) . . ?
C2A C1A N1A 118.2(8) . . ?
C3A C2A C1A 117.0(10) . . ?
C3A C2A H2A 121.5 . . ?
C1A C2A H2A 121.5 . . ?
C4A C3A C2A 121.2(12) . . ?
C4A C3A H3A 119.4 . . ?
C2A C3A H3A 119.4 . . ?
C3A C4A C5A 120.4(9) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
C6A C5A C4A 119.6(11) . . ?
C6A C5A H5A 120.2 . . ?
C4A C5A H5A 120.2 . . ?
C1A C6A C5A 119.4(12) . . ?
C1A C6A H6A 120.3 . . ?
C5A C6A H6A 120.3 . . ?
C12A C7A C8A 120.5(9) . . ?
C12A C7A N1A 120.3(10) . . ?
C8A C7A N1A 119.1(9) . . ?
C9A C8A C7A 119.6(11) . . ?
C9A C8A H8A 120.2 . . ?
C7A C8A H8A 120.2 . . ?
C10A C9A C8A 120.8(13) . . ?
C10A C9A H9A 119.6 . . ?
C8A C9A H9A 119.6 . . ?
C9A C10A C11A 118.9(10) . . ?
C9A C10A H10A 120.6 . . ?
C11A C10A H10A 120.6 . . ?
C10A C11A C12A 120.3(12) . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A H11A 119.9 . . ?
C7A C12A C11A 119.8(12) . . ?
C7A C12A H12A 120.1 . . ?
C11A C12A H12A 120.1 . . ?
N1A C13A C18A 122.5(6) . . ?
N1A C13A C14A 121.3(6) . . ?
C18A C13A C14A 116.1(7) . . ?
C15A C14A C13A 120.3(6) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C14A C15A O1A 117.9(6) . . ?
C14A C15A C16A 123.4(6) . . ?
O1A C15A C16A 118.7(6) . . ?
C19A C16A C15A 120.3(6) . . ?
C19A C16A C17A 123.6(6) . . ?
C15A C16A C17A 116.0(6) . . ?
C18A C17A C16A 120.4(6) . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C17A C18A C13A 123.8(7) . . ?
C17A C18A H18A 118.1 . . ?
C13A C18A H18A 118.1 . . ?
C20A C19A C16A 120.4(7) . . ?
C20A C19A H19A 119.8 . . ?
C16A C19A H19A 119.8 . . ?
C19A C20A C21A 119.2(7) . . ?
C19A C20A C22A 120.9(7) . . ?
C21A C20A C22A 119.9(7) . . ?
O2A C21A O1A 116.2(7) . . ?
O2A C21A C20A 125.1(8) . . ?
O1A C21A C20A 118.7(6) . . ?
N2A C22A C23A 117.5(7) . . ?
N2A C22A C20A 120.1(7) . . ?
C23A C22A C20A 122.3(8) . . ?
C24A C23A C22A 119.7(8) . . ?
C24A C23A H23A 120.2 . . ?
C22A C23A H23A 120.2 . . ?
C25A C24A C23A 120.4(8) . . ?
C25A C24A H24A 119.8 . . ?
C23A C24A H24A 119.8 . . ?
C26A C25A C24A 119.4(8) . . ?
C26A C25A H25A 120.3 . . ?
C24A C25A H25A 120.3 . . ?
N2A C26A C25A 119.0(8) . . ?
N2A C26A H26A 120.5 . . ?
C25A C26A H26A 120.5 . . ?
C21B O1B C15B 122.5(6) . . ?
C13B N1B C7B 118.8(8) . . ?
C13B N1B C1B 120.3(7) . . ?
C7B N1B C1B 120.0(7) . . ?
C26B N2B C22B 123.7(8) . . ?
C6B C1B C2B 118.4(9) . . ?
C6B C1B N1B 121.0(9) . . ?
C2B C1B N1B 120.6(10) . . ?
C3B C2B C1B 121.2(12) . . ?
C3B C2B H2BA 119.4 . . ?
C1B C2B H2BA 119.4 . . ?
C2B C3B C4B 119.0(11) . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B H3B 120.5 . . ?
C5B C4B C3B 121.5(10) . . ?
C5B C4B H4B 119.3 . . ?
C3B C4B H4B 119.3 . . ?
C4B C5B C6B 119.0(14) . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B H5B 120.5 . . ?
C1B C6B C5B 120.8(11) . . ?
C1B C6B H6B 119.6 . . ?
C5B C6B H6B 119.6 . . ?
C8B C7B C12B 119.1(10) . . ?
C8B C7B N1B 121.7(9) . . ?
C12B C7B N1B 119.1(10) . . ?
C7B C8B C9B 121.8(11) . . ?
C7B C8B H8B 119.1 . . ?
C9B C8B H8B 119.1 . . ?
C10B C9B C8B 119.0(14) . . ?
C10B C9B H9B 120.5 . . ?
C8B C9B H9B 120.5 . . ?
C11B C10B C9B 119.2(11) . . ?
C11B C10B H10B 120.4 . . ?
C9B C10B H10B 120.4 . . ?
C10B C11B C12B 122.6(11) . . ?
C10B C11B H11B 118.7 . . ?
C12B C11B H11B 118.7 . . ?
C11B C12B C7B 118.3(12) . . ?
C11B C12B H12B 120.9 . . ?
C7B C12B H12B 120.9 . . ?
C14B C13B N1B 121.0(8) . . ?
C14B C13B C18B 119.4(7) . . ?
N1B C13B C18B 119.6(8) . . ?
C13B C14B C15B 118.5(8) . . ?
C13B C14B H14B 120.7 . . ?
C15B C14B H14B 120.7 . . ?
O1B C15B C16B 120.2(7) . . ?
O1B C15B C14B 116.1(7) . . ?
C16B C15B C14B 123.7(7) . . ?
C15B C16B C19B 118.4(7) . . ?
C15B C16B C17B 116.7(7) . . ?
C19B C16B C17B 124.8(7) . . ?
C18B C17B C16B 121.2(8) . . ?
C18B C17B H17B 119.4 . . ?
C16B C17B H17B 119.4 . . ?
C17B C18B C13B 120.5(8) . . ?
C17B C18B H18B 119.7 . . ?
C13B C18B H18B 119.7 . . ?
C20B C19B C16B 123.5(7) . . ?
C20B C19B H19B 118.2 . . ?
C16B C19B H19B 118.2 . . ?
C19B C20B C22B 124.3(7) . . ?
C19B C20B C21B 117.8(7) . . ?
C22B C20B C21B 117.8(7) . . ?
O2B C21B O1B 116.1(7) . . ?
O2B C21B C20B 126.5(8) . . ?
O1B C21B C20B 117.4(7) . . ?
N2B C22B C23B 116.8(8) . . ?
N2B C22B C20B 120.4(7) . . ?
C23B C22B C20B 122.8(7) . . ?
C24B C23B C22B 120.2(8) . . ?
C24B C23B H23B 119.9 . . ?
C22B C23B H23B 119.9 . . ?
C23B C24B C25B 120.7(9) . . ?
C23B C24B H24B 119.7 . . ?
C25B C24B H24B 119.7 . . ?
C26B C25B C24B 117.1(10) . . ?
C26B C25B H25B 121.5 . . ?
C24B C25B H25B 121.5 . . ?
N2B C26B C25B 121.5(9) . . ?
N2B C26B H26B 119.2 . . ?
C25B C26B H26B 119.2 . . ?
C1C O1C H1C 109.5 . . ?
O2C N1C O3C 119.5(9) . . ?
O2C N1C C2C 120.6(8) . . ?
O3C N1C C2C 119.7(8) . . ?
O5C N2C O4C 124.0(9) . . ?
O5C N2C C4C 118.5(11) . . ?
O4C N2C C4C 117.5(11) . . ?
O7C N3C O6C 122.3(8) . . ?
O7C N3C C6C 119.7(7) . . ?
O6C N3C C6C 117.8(7) . . ?
O1C C1C C2C 123.8(8) . . ?
O1C C1C C6C 123.9(8) . . ?
C2C C1C C6C 112.3(7) . . ?
C3C C2C N1C 116.4(8) . . ?
C3C C2C C1C 124.1(8) . . ?
N1C C2C C1C 119.5(8) . . ?
C4C C3C C2C 118.9(8) . . ?
C4C C3C H3C 120.5 . . ?
C2C C3C H3C 120.5 . . ?
C3C C4C C5C 122.2(8) . . ?
C3C C4C N2C 118.6(10) . . ?
C5C C4C N2C 119.1(10) . . ?
C6C C5C C4C 119.9(9) . . ?
C6C C5C H5C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C5C C6C N3C 116.9(7) . . ?
C5C C6C C1C 122.4(8) . . ?
N3C C6C C1C 120.7(7) . . ?
C1D O1D H1D 109.5 . . ?
O3D N1D O2D 121.3(9) . . ?
O3D N1D C2D 119.5(8) . . ?
O2D N1D C2D 119.2(9) . . ?
O5D N2D O4D 123.5(7) . . ?
O5D N2D C4D 118.3(7) . . ?
O4D N2D C4D 118.2(7) . . ?
O6D1 N3D1 O7D1 114.6(14) . . ?
O6D1 N3D1 C6D 120.5(11) . . ?
O7D1 N3D1 C6D 121.4(11) . . ?
O6D2 N3D2 O7D2 102.0(17) . . ?
O6D2 N3D2 C6D 120.5(11) . . ?
O7D2 N3D2 C6D 114.5(15) . . ?
O1D C1D C2D 128.6(9) . . ?
O1D C1D C6D 122.6(9) . . ?
C2D C1D C6D 108.8(7) . . ?
C3D C2D C1D 125.8(8) . . ?
C3D C2D N1D 115.6(8) . . ?
C1D C2D N1D 118.6(8) . . ?
C2D C3D C4D 120.0(8) . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C3D C4D C5D 120.8(7) . . ?
C3D C4D N2D 120.1(7) . . ?
C5D C4D N2D 119.0(7) . . ?
C6D C5D C4D 117.4(8) . . ?
C6D C5D H5D 121.3 . . ?
C4D C5D H5D 121.3 . . ?
C5D C6D N3D1 115.4(8) . . ?
C5D C6D N3D2 115.4(8) . . ?
C5D C6D C1D 126.9(8) . . ?
N3D1 C6D C1D 117.6(8) . . ?
N3D2 C6D C1D 117.6(8) . . ?
C1E O1E H1E 109.5 . . ?
O1E C1E H1EA 109.5 . . ?
O1E C1E H1EB 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
O1E C1E H1EC 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?

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
C13A N1A C1A C6A 105.9(11) . . . . ?
C7A N1A C1A C6A -70.5(11) . . . . ?
C13A N1A C1A C2A -74.6(12) . . . . ?
C7A N1A C1A C2A 109.0(10) . . . . ?
C6A C1A C2A C3A -0.5(14) . . . . ?
N1A C1A C2A C3A -180.0(8) . . . . ?
C1A C2A C3A C4A 0.4(15) . . . . ?
C2A C3A C4A C5A -0.6(16) . . . . ?
C3A C4A C5A C6A 0.8(15) . . . . ?
C2A C1A C6A C5A 0.7(14) . . . . ?
N1A C1A C6A C5A -179.8(8) . . . . ?
C4A C5A C6A C1A -0.9(15) . . . . ?
C13A N1A C7A C12A 119.7(11) . . . . ?
C1A N1A C7A C12A -64.1(12) . . . . ?
C13A N1A C7A C8A -63.3(13) . . . . ?
C1A N1A C7A C8A 113.0(10) . . . . ?
C12A C7A C8A C9A 3.0(14) . . . . ?
N1A C7A C8A C9A -174.0(9) . . . . ?
C7A C8A C9A C10A -1.8(15) . . . . ?
C8A C9A C10A C11A -0.5(16) . . . . ?
C9A C10A C11A C12A 1.6(16) . . . . ?
C8A C7A C12A C11A -1.9(14) . . . . ?
N1A C7A C12A C11A 175.1(8) . . . . ?
C10A C11A C12A C7A -0.5(15) . . . . ?
C7A N1A C13A C18A -10.7(16) . . . . ?
C1A N1A C13A C18A 173.2(10) . . . . ?
C7A N1A C13A C14A 169.7(10) . . . . ?
C1A N1A C13A C14A -6.3(15) . . . . ?
N1A C13A C14A C15A -178.8(9) . . . . ?
C18A C13A C14A C15A 1.6(14) . . . . ?
C13A C14A C15A O1A 178.3(8) . . . . ?
C13A C14A C15A C16A -2.9(15) . . . . ?
C21A O1A C15A C14A 177.5(8) . . . . ?
C21A O1A C15A C16A -1.3(13) . . . . ?
C14A C15A C16A C19A -175.0(9) . . . . ?
O1A C15A C16A C19A 3.8(13) . . . . ?
C14A C15A C16A C17A 2.3(13) . . . . ?
O1A C15A C16A C17A -178.9(8) . . . . ?
C19A C16A C17A C18A 176.7(9) . . . . ?
C15A C16A C17A C18A -0.6(14) . . . . ?
C16A C17A C18A C13A -0.5(16) . . . . ?
N1A C13A C18A C17A -179.5(10) . . . . ?
C14A C13A C18A C17A 0.1(15) . . . . ?
C15A C16A C19A C20A -3.3(13) . . . . ?
C17A C16A C19A C20A 179.6(9) . . . . ?
C16A C19A C20A C21A 0.5(14) . . . . ?
C16A C19A C20A C22A -178.6(8) . . . . ?
C15A O1A C21A O2A 176.9(9) . . . . ?
C15A O1A C21A C20A -1.5(13) . . . . ?
C19A C20A C21A O2A -176.3(10) . . . . ?
C22A C20A C21A O2A 2.8(15) . . . . ?
C19A C20A C21A O1A 1.9(14) . . . . ?
C22A C20A C21A O1A -179.0(8) . . . . ?
C26A N2A C22A C23A 3.5(16) . . . . ?
C26A N2A C22A C20A 179.6(10) . . . . ?
C19A C20A C22A N2A 171.6(10) . . . . ?
C21A C20A C22A N2A -7.4(14) . . . . ?
C19A C20A C22A C23A -12.5(15) . . . . ?
C21A C20A C22A C23A 168.4(10) . . . . ?
N2A C22A C23A C24A -3.6(17) . . . . ?
C20A C22A C23A C24A -179.5(10) . . . . ?
C22A C23A C24A C25A 1.8(19) . . . . ?
C23A C24A C25A C26A 0(2) . . . . ?
C22A N2A C26A C25A -1.6(17) . . . . ?
C24A C25A C26A N2A -0.4(18) . . . . ?
C13B N1B C1B C6B -46.9(14) . . . . ?
C7B N1B C1B C6B 143.6(10) . . . . ?
C13B N1B C1B C2B 134.0(11) . . . . ?
C7B N1B C1B C2B -35.5(15) . . . . ?
C6B C1B C2B C3B -1.3(16) . . . . ?
N1B C1B C2B C3B 177.7(10) . . . . ?
C1B C2B C3B C4B 1.6(18) . . . . ?
C2B C3B C4B C5B -0.5(18) . . . . ?
C3B C4B C5B C6B -0.8(17) . . . . ?
C2B C1B C6B C5B 0.0(15) . . . . ?
N1B C1B C6B C5B -179.1(9) . . . . ?
C4B C5B C6B C1B 1.1(16) . . . . ?
C13B N1B C7B C8B -45.5(15) . . . . ?
C1B N1B C7B C8B 124.2(11) . . . . ?
C13B N1B C7B C12B 137.2(11) . . . . ?
C1B N1B C7B C12B -53.2(15) . . . . ?
C12B C7B C8B C9B -1.2(17) . . . . ?
N1B C7B C8B C9B -178.5(12) . . . . ?
C7B C8B C9B C10B 0(2) . . . . ?
C8B C9B C10B C11B 1(2) . . . . ?
C9B C10B C11B C12B 0(2) . . . . ?
C10B C11B C12B C7B -0.7(18) . . . . ?
C8B C7B C12B C11B 1.5(16) . . . . ?
N1B C7B C12B C11B 178.9(10) . . . . ?
C7B N1B C13B C14B 144.5(11) . . . . ?
C1B N1B C13B C14B -25.1(17) . . . . ?
C7B N1B C13B C18B -36.1(16) . . . . ?
C1B N1B C13B C18B 154.3(11) . . . . ?
N1B C13B C14B C15B -180.0(10) . . . . ?
C18B C13B C14B C15B 0.6(16) . . . . ?
C21B O1B C15B C16B -1.8(14) . . . . ?
C21B O1B C15B C14B 179.8(9) . . . . ?
C13B C14B C15B O1B 178.8(10) . . . . ?
C13B C14B C15B C16B 0.4(16) . . . . ?
O1B C15B C16B C19B -0.1(14) . . . . ?
C14B C15B C16B C19B 178.2(10) . . . . ?
O1B C15B C16B C17B -179.7(9) . . . . ?
C14B C15B C16B C17B -1.5(15) . . . . ?
C15B C16B C17B C18B 1.6(15) . . . . ?
C19B C16B C17B C18B -178.1(10) . . . . ?
C16B C17B C18B C13B -0.6(17) . . . . ?
C14B C13B C18B C17B -0.5(17) . . . . ?
N1B C13B C18B C17B -179.9(11) . . . . ?
C15B C16B C19B C20B 0.5(15) . . . . ?
C17B C16B C19B C20B -179.8(10) . . . . ?
C16B C19B C20B C22B -177.0(9) . . . . ?
C16B C19B C20B C21B 0.8(15) . . . . ?
C15B O1B C21B O2B -177.4(10) . . . . ?
C15B O1B C21B C20B 3.1(14) . . . . ?
C19B C20B C21B O2B 178.0(12) . . . . ?
C22B C20B C21B O2B -4.1(17) . . . . ?
C19B C20B C21B O1B -2.5(14) . . . . ?
C22B C20B C21B O1B 175.4(9) . . . . ?
C26B N2B C22B C23B -0.7(16) . . . . ?
C26B N2B C22B C20B 177.0(11) . . . . ?
C19B C20B C22B N2B -171.5(10) . . . . ?
C21B C20B C22B N2B 10.7(14) . . . . ?
C19B C20B C22B C23B 6.0(16) . . . . ?
C21B C20B C22B C23B -171.8(10) . . . . ?
N2B C22B C23B C24B 0.8(18) . . . . ?
C20B C22B C23B C24B -176.8(13) . . . . ?
C22B C23B C24B C25B 1(2) . . . . ?
C23B C24B C25B C26B -2(3) . . . . ?
C22B N2B C26B C25B -1(2) . . . . ?
C24B C25B C26B N2B 3(3) . . . . ?
O2C N1C C2C C3C -176.7(12) . . . . ?
O3C N1C C2C C3C -1.0(15) . . . . ?
O2C N1C C2C C1C 3.1(16) . . . . ?
O3C N1C C2C C1C 178.8(10) . . . . ?
O1C C1C C2C C3C -176.3(10) . . . . ?
C6C C1C C2C C3C 1.4(14) . . . . ?
O1C C1C C2C N1C 4.0(15) . . . . ?
C6C C1C C2C N1C -178.3(8) . . . . ?
N1C C2C C3C C4C -179.1(10) . . . . ?
C1C C2C C3C C4C 1.1(16) . . . . ?
C2C C3C C4C C5C -3.9(16) . . . . ?
C2C C3C C4C N2C -179.9(10) . . . . ?
O5C N2C C4C C3C 178.4(12) . . . . ?
O4C N2C C4C C3C -2.4(16) . . . . ?
O5C N2C C4C C5C 2.3(17) . . . . ?
O4C N2C C4C C5C -178.5(11) . . . . ?
C3C C4C C5C C6C 3.8(16) . . . . ?
N2C C4C C5C C6C 179.8(10) . . . . ?
C4C C5C C6C N3C -180.0(9) . . . . ?
C4C C5C C6C C1C -1.0(15) . . . . ?
O7C N3C C6C C5C 170.6(10) . . . . ?
O6C N3C C6C C5C -4.6(13) . . . . ?
O7C N3C C6C C1C -8.4(14) . . . . ?
O6C N3C C6C C1C 176.4(9) . . . . ?
O1C C1C C6C C5C 176.2(11) . . . . ?
C2C C1C C6C C5C -1.4(13) . . . . ?
O1C C1C C6C N3C -4.8(15) . . . . ?
C2C C1C C6C N3C 177.5(8) . . . . ?
O1D C1D C2D C3D -179.5(13) . . . . ?
C6D C1D C2D C3D 0.8(15) . . . . ?
O1D C1D C2D N1D -1.7(18) . . . . ?
C6D C1D C2D N1D 178.6(9) . . . . ?
O3D N1D C2D C3D 11.7(15) . . . . ?
O2D N1D C2D C3D -166.4(12) . . . . ?
O3D N1D C2D C1D -166.3(11) . . . . ?
O2D N1D C2D C1D 15.6(16) . . . . ?
C1D C2D C3D C4D -3.0(16) . . . . ?
N1D C2D C3D C4D 179.2(9) . . . . ?
C2D C3D C4D C5D 0.2(15) . . . . ?
C2D C3D C4D N2D -177.9(9) . . . . ?
O5D N2D C4D C3D 176.1(10) . . . . ?
O4D N2D C4D C3D -2.6(14) . . . . ?
O5D N2D C4D C5D -2.1(14) . . . . ?
O4D N2D C4D C5D 179.2(10) . . . . ?
C3D C4D C5D C6D 4.6(16) . . . . ?
N2D C4D C5D C6D -177.3(10) . . . . ?
C4D C5D C6D N3D1 177.1(10) . . . . ?
C4D C5D C6D N3D2 177.1(10) . . . . ?
C4D C5D C6D C1D -7.4(18) . . . . ?
O6D1 N3D1 C6D C5D -131.7(14) . . . . ?
O7D1 N3D1 C6D C5D 26(2) . . . . ?
O6D1 N3D1 C6D C1D 52.4(17) . . . . ?
O7D1 N3D1 C6D C1D -149.6(19) . . . . ?
O6D2 N3D2 C6D C5D -131.7(14) . . . . ?
O7D2 N3D2 C6D C5D 106(2) . . . . ?
O6D2 N3D2 C6D C1D 52.4(17) . . . . ?
O7D2 N3D2 C6D C1D -70(2) . . . . ?
O1D C1D C6D C5D -175.1(13) . . . . ?
C2D C1D C6D C5D 4.6(17) . . . . ?
O1D C1D C6D N3D1 0.3(18) . . . . ?
C2D C1D C6D N3D1 -180.0(10) . . . . ?
O1D C1D C6D N3D2 0.3(18) . . . . ?
C2D C1D C6D N3D2 -180.0(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
C2A H2A O7C 0.94 2.65 3.478(13) 147.9 . yes
C8A H8A O6C 0.94 2.55 3.399(14) 150.4 1_455 yes
C23A H23A O2D 0.94 2.41 3.088(13) 129.3 1_545 yes
C23B H23B O5C 0.94 2.34 3.261(12) 166.7 1_565 yes
C26B H26B O1C 0.94 2.48 3.415(12) 171.7 . yes
C26B H26B O2C 0.94 2.46 2.945(13) 112.4 . yes
O1C H1C O7C 0.83 2.12 2.627(10) 119.4 . yes
O1D H1D N3D1^a 0.83 2.36 2.803(13) 114.3 . yes
O1D H1D O6D1^a 0.83 2.17 2.866(14) 141.5 . yes
C5D H5D O1E 0.94 2.16 3.092(15) 171.7 . yes
O1E H1E O2A 0.83 1.97 2.788(14) 169.1 . yes
C1E H1EA O7D1^a 0.97 2.25 2.92(5) 124.9 . yes

_refine_diff_density_max         0.807
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.170


# start Validation Reply Form
_vrf_PLAT097_spa1042_tw          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.81 eA-3  
RESPONSE: Electron density in the pores was poorly resolved and diffuse.
;
_vrf_PLAT340_spa1042_tw          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01398 Ang.  
RESPONSE: Limited resolution and relatively imprecise diffraction data 
from challenging crystal.
;
_vrf_PLAT415_spa1042_tw          
;
PROBLEM: Short Inter D-H..H-X       H1D      ..H17A     .       1.94 Ang.  
RESPONSE: X-ray data was not of sufficient quality to refine proton 
positions. 
;
_vrf_PLAT430_spa1042_tw          
;
PROBLEM: Short Inter D...A Contact  O2C      ..N2B      .       2.77 Ang.  
RESPONSE: Limited resolution and relatively imprecise diffraction data 
from challenging crystal.
;
# end Validation Reply Form




















