# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_SPA561
_database_code_depnum_ccdc_archive 'CCDC 2027366'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
(Z)-3-(4-(9H-carbazol-9-yl)phenyl)-2-(pyridine-2-yl)acrylonitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H17 N3'
_chemical_formula_sum            'C26 H17 N3'
_chemical_formula_weight         371.42

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'

_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                   14.957(3)
_cell_length_b                   17.427(4)
_cell_length_c                   7.1320(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.41(3)
_cell_angle_gamma                90
_cell_volume                     1850.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    50085
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.963
_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            17634
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.212
_diffrn_reflns_theta_max         25.498
_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             4955
_reflns_number_gt                3996
_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)+(0.1012P)²+0.0745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4955
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1698
_refine_ls_wR_factor_gt          0.1641
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_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
N1 N 0.63512(7) 0.37411(6) 0.26324(15) 0.0259(2) Uani 1 1 d . . . . .
N2 N 1.03576(8) 0.59393(7) 0.39731(19) 0.0397(3) Uani 1 1 d . . . . .
N3 N 0.85443(8) 0.81490(7) 0.27646(17) 0.0330(3) Uani 1 1 d . . . . .
C1 C 0.66656(9) 0.29837(7) 0.26404(17) 0.0258(3) Uani 1 1 d . . . . .
C2 C 0.75226(9) 0.27078(8) 0.24139(19) 0.0312(3) Uani 1 1 d . . . . .
H2 H 0.799949 0.304332 0.223667 0.037 Uiso 1 1 calc R U . . .
C3 C 0.76457(11) 0.19184(8) 0.2460(2) 0.0366(3) Uani 1 1 d . . . . .
H3 H 0.821960 0.171758 0.232763 0.044 Uiso 1 1 calc R U . . .
C4 C 0.69396(12) 0.14151(8) 0.2698(2) 0.0407(4) Uani 1 1 d . . . . .
H4 H 0.704493 0.088323 0.272395 0.049 Uiso 1 1 calc R U . . .
C5 C 0.60886(11) 0.16901(8) 0.2895(2) 0.0361(3) Uani 1 1 d . . . . .
H5 H 0.561196 0.134994 0.303774 0.043 Uiso 1 1 calc R U . . .
C6 C 0.59470(9) 0.24820(8) 0.28794(17) 0.0288(3) Uani 1 1 d . . . . .
C7 C 0.51690(9) 0.29518(8) 0.30761(18) 0.0290(3) Uani 1 1 d . . . . .
C8 C 0.42899(10) 0.27881(9) 0.3459(2) 0.0398(4) Uani 1 1 d . . . . .
H8 H 0.409706 0.227661 0.353338 0.048 Uiso 1 1 calc R U . . .
C9 C 0.37076(10) 0.33832(10) 0.3726(2) 0.0445(4) Uani 1 1 d . . . . .
H9 H 0.311614 0.327531 0.398708 0.053 Uiso 1 1 calc R U . . .
C10 C 0.39877(10) 0.41419(10) 0.3613(2) 0.0408(4) Uani 1 1 d . . . . .
H10 H 0.358313 0.453916 0.381817 0.049 Uiso 1 1 calc R U . . .
C11 C 0.48531(9) 0.43251(8) 0.3203(2) 0.0327(3) Uani 1 1 d . . . . .
H11 H 0.503707 0.483851 0.311349 0.039 Uiso 1 1 calc R U . . .
C12 C 0.54367(8) 0.37233(7) 0.29298(17) 0.0269(3) Uani 1 1 d . . . . .
C13 C 0.68588(8) 0.44170(7) 0.24789(17) 0.0245(3) Uani 1 1 d . . . . .
C14 C 0.76980(8) 0.45040(7) 0.35019(17) 0.0262(3) Uani 1 1 d . . . . .
H14 H 0.794898 0.409453 0.423096 0.031 Uiso 1 1 calc R U . . .
C15 C 0.81589(8) 0.51891(7) 0.34447(18) 0.0269(3) Uani 1 1 d . . . . .
H15 H 0.872628 0.523666 0.412310 0.032 Uiso 1 1 calc R U . . .
C16 C 0.77976(8) 0.58152(7) 0.23950(17) 0.0254(3) Uani 1 1 d . . . . .
C17 C 0.69708(9) 0.57084(7) 0.13188(18) 0.0281(3) Uani 1 1 d . . . . .
H17 H 0.672177 0.611433 0.057466 0.034 Uiso 1 1 calc R U . . .
C18 C 0.65167(8) 0.50185(7) 0.13329(18) 0.0282(3) Uani 1 1 d . . . . .
H18 H 0.597501 0.495367 0.056764 0.034 Uiso 1 1 calc R U . . .
C19 C 0.81799(9) 0.65874(7) 0.24657(18) 0.0269(3) Uani 1 1 d . . . . .
H19 H 0.778210 0.697577 0.200425 0.032 Uiso 1 1 calc R U . . .
C20 C 0.90135(8) 0.68348(7) 0.30871(17) 0.0251(3) Uani 1 1 d . . . . .
C21 C 0.97427(9) 0.63205(7) 0.36036(18) 0.0282(3) Uani 1 1 d . . . . .
C22 C 0.92282(8) 0.76691(7) 0.32303(17) 0.0257(3) Uani 1 1 d . . . . .
C23 C 1.00882(9) 0.79273(8) 0.3848(2) 0.0315(3) Uani 1 1 d . . . . .
H23 H 1.055511 0.757841 0.418582 0.038 Uiso 1 1 calc R U . . .
C24 C 1.02372(11) 0.87155(8) 0.3951(2) 0.0383(3) Uani 1 1 d . . . . .
H24 H 1.081044 0.890724 0.435665 0.046 Uiso 1 1 calc R U . . .
C25 C 0.95435(12) 0.92082(8) 0.3459(2) 0.0400(4) Uani 1 1 d . . . . .
H25 H 0.963205 0.974218 0.350515 0.048 Uiso 1 1 calc R U . . .
C26 C 0.87089(11) 0.89028(8) 0.2892(2) 0.0382(3) Uani 1 1 d . . . . .
H26 H 0.823066 0.924334 0.257882 0.046 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
N1 C1 1.4011(16) . ?
N1 C12 1.4041(17) . ?
N1 C13 1.4112(15) . ?
N2 C21 1.1450(18) . ?
N3 C26 1.3380(18) . ?
N3 C22 1.3387(17) . ?
C1 C2 1.3927(19) . ?
C1 C6 1.4082(18) . ?
C2 C3 1.3879(19) . ?
C2 H2 0.9400 . ?
C3 C4 1.395(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.380(2) . ?
C4 H4 0.9400 . ?
C5 C6 1.3961(19) . ?
C5 H5 0.9400 . ?
C6 C7 1.441(2) . ?
C7 C8 1.397(2) . ?
C7 C12 1.4095(17) . ?
C8 C9 1.379(2) . ?
C8 H8 0.9400 . ?
C9 C10 1.392(2) . ?
C9 H9 0.9400 . ?
C10 C11 1.391(2) . ?
C10 H10 0.9400 . ?
C11 C12 1.3899(19) . ?
C11 H11 0.9400 . ?
C13 C18 1.3963(17) . ?
C13 C14 1.3992(17) . ?
C14 C15 1.3813(17) . ?
C14 H14 0.9400 . ?
C15 C16 1.4024(17) . ?
C15 H15 0.9400 . ?
C16 C17 1.4049(18) . ?
C16 C19 1.4611(17) . ?
C17 C18 1.3814(17) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.3537(18) . ?
C19 H19 0.9400 . ?
C20 C21 1.4327(19) . ?
C20 C22 1.4904(17) . ?
C22 C23 1.3943(18) . ?
C23 C24 1.3924(19) . ?
C23 H23 0.9400 . ?
C24 C25 1.367(2) . ?
C24 H24 0.9400 . ?
C25 C26 1.382(2) . ?
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
C1 N1 C12 108.05(10) . . ?
C1 N1 C13 127.15(11) . . ?
C12 N1 C13 124.68(10) . . ?
C26 N3 C22 117.72(12) . . ?
C2 C1 N1 129.57(12) . . ?
C2 C1 C6 121.40(12) . . ?
N1 C1 C6 109.01(12) . . ?
C3 C2 C1 117.44(13) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 121.72(14) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 120.67(14) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 118.90(14) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 119.85(13) . . ?
C5 C6 C7 133.18(13) . . ?
C1 C6 C7 106.96(12) . . ?
C8 C7 C12 119.23(13) . . ?
C8 C7 C6 133.37(13) . . ?
C12 C7 C6 107.28(11) . . ?
C9 C8 C7 119.46(14) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.59(14) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 121.44(15) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 117.74(13) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C11 C12 N1 129.65(12) . . ?
C11 C12 C7 121.51(12) . . ?
N1 C12 C7 108.66(11) . . ?
C18 C13 C14 119.02(11) . . ?
C18 C13 N1 120.13(11) . . ?
C14 C13 N1 120.83(11) . . ?
C15 C14 C13 120.26(11) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.33(11) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 117.61(11) . . ?
C15 C16 C19 124.63(11) . . ?
C17 C16 C19 117.54(11) . . ?
C18 C17 C16 121.29(11) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C13 120.29(11) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C16 130.55(12) . . ?
C20 C19 H19 114.7 . . ?
C16 C19 H19 114.7 . . ?
C19 C20 C21 122.69(12) . . ?
C19 C20 C22 121.27(12) . . ?
C21 C20 C22 116.02(11) . . ?
N2 C21 C20 176.04(14) . . ?
N3 C22 C23 122.50(12) . . ?
N3 C22 C20 115.97(11) . . ?
C23 C22 C20 121.53(12) . . ?
C24 C23 C22 118.25(13) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C25 C24 C23 119.49(14) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 118.42(13) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
N3 C26 C25 123.60(14) . . ?
N3 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C2 -179.63(13) . . . . ?
C13 N1 C1 C2 -3.4(2) . . . . ?
C12 N1 C1 C6 1.93(14) . . . . ?
C13 N1 C1 C6 178.14(11) . . . . ?
N1 C1 C2 C3 -179.18(12) . . . . ?
C6 C1 C2 C3 -0.92(19) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C4 C5 C6 C1 0.81(19) . . . . ?
C4 C5 C6 C7 -178.84(14) . . . . ?
C2 C1 C6 C5 0.10(19) . . . . ?
N1 C1 C6 C5 178.69(11) . . . . ?
C2 C1 C6 C7 179.83(12) . . . . ?
N1 C1 C6 C7 -1.58(14) . . . . ?
C5 C6 C7 C8 4.3(3) . . . . ?
C1 C6 C7 C8 -175.38(15) . . . . ?
C5 C6 C7 C12 -179.69(14) . . . . ?
C1 C6 C7 C12 0.63(14) . . . . ?
C12 C7 C8 C9 -1.4(2) . . . . ?
C6 C7 C8 C9 174.24(15) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C8 C9 C10 C11 0.9(2) . . . . ?
C9 C10 C11 C12 -0.7(2) . . . . ?
C10 C11 C12 N1 -175.13(13) . . . . ?
C10 C11 C12 C7 -0.5(2) . . . . ?
C1 N1 C12 C11 173.63(13) . . . . ?
C13 N1 C12 C11 -2.7(2) . . . . ?
C1 N1 C12 C7 -1.52(14) . . . . ?
C13 N1 C12 C7 -177.85(11) . . . . ?
C8 C7 C12 C11 1.6(2) . . . . ?
C6 C7 C12 C11 -175.08(12) . . . . ?
C8 C7 C12 N1 177.22(12) . . . . ?
C6 C7 C12 N1 0.54(14) . . . . ?
C1 N1 C13 C18 137.82(13) . . . . ?
C12 N1 C13 C18 -46.57(18) . . . . ?
C1 N1 C13 C14 -43.82(18) . . . . ?
C12 N1 C13 C14 131.80(13) . . . . ?
C18 C13 C14 C15 3.07(19) . . . . ?
N1 C13 C14 C15 -175.32(12) . . . . ?
C13 C14 C15 C16 1.00(19) . . . . ?
C14 C15 C16 C17 -3.40(19) . . . . ?
C14 C15 C16 C19 171.11(12) . . . . ?
C15 C16 C17 C18 1.76(19) . . . . ?
C19 C16 C17 C18 -173.14(12) . . . . ?
C16 C17 C18 C13 2.3(2) . . . . ?
C14 C13 C18 C17 -4.68(19) . . . . ?
N1 C13 C18 C17 173.72(12) . . . . ?
C15 C16 C19 C20 18.5(2) . . . . ?
C17 C16 C19 C20 -166.99(13) . . . . ?
C16 C19 C20 C21 8.5(2) . . . . ?
C16 C19 C20 C22 -172.87(12) . . . . ?
C26 N3 C22 C23 0.57(19) . . . . ?
C26 N3 C22 C20 179.39(12) . . . . ?
C19 C20 C22 N3 1.94(18) . . . . ?
C21 C20 C22 N3 -179.38(11) . . . . ?
C19 C20 C22 C23 -179.22(12) . . . . ?
C21 C20 C22 C23 -0.55(18) . . . . ?
N3 C22 C23 C24 -1.0(2) . . . . ?
C20 C22 C23 C24 -179.77(12) . . . . ?
C22 C23 C24 C25 0.3(2) . . . . ?
C23 C24 C25 C26 0.7(2) . . . . ?
C22 N3 C26 C25 0.6(2) . . . . ?
C24 C25 C26 N3 -1.3(2) . . . . ?

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_SPA555
_database_code_depnum_ccdc_archive 'CCDC 2027369'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
(Z)-3-(4-(9H-carbazol-9-yl)phenyl)-2-(pyridine-4-yl)acrylonitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H17 N3'
_chemical_formula_sum            'C26 H17 N3'
_chemical_formula_weight         371.42

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'

_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                   17.613(4)
_cell_length_b                   7.8670(16)
_cell_length_c                   27.784(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.53(3)
_cell_angle_gamma                90
_cell_volume                     3758.1(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    85833
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.009
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.964
_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            35185
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.331
_diffrn_reflns_theta_max         25.499
_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             10047
_reflns_number_gt                4201
_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)+(0.0578P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10047
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   0.798
_refine_ls_restrained_S_all      0.798
_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
N1A N 0.37036(9) 0.7383(2) 0.51904(6) 0.0355(4) Uani 1 1 d . . . . .
N2A N 0.76863(10) 0.6475(3) 0.61514(7) 0.0544(5) Uani 1 1 d . . . . .
N3A N 0.96738(12) 0.7466(3) 0.47456(9) 0.0724(7) Uani 1 1 d . . . . .
C1A C 0.30512(11) 0.7815(3) 0.48194(8) 0.0371(5) Uani 1 1 d . . . . .
C2A C 0.30190(12) 0.8555(3) 0.43595(8) 0.0436(5) Uani 1 1 d . . . . .
H2A H 0.347535 0.881705 0.425137 0.052 Uiso 1 1 calc R U . . .
C3A C 0.22931(13) 0.8891(3) 0.40678(9) 0.0546(6) Uani 1 1 d . . . . .
H3A H 0.225600 0.938850 0.375589 0.065 Uiso 1 1 calc R U . . .
C4A C 0.16198(14) 0.8510(3) 0.42263(10) 0.0626(7) Uani 1 1 d . . . . .
H4A H 0.113443 0.873260 0.401719 0.075 Uiso 1 1 calc R U . . .
C5A C 0.16470(12) 0.7812(3) 0.46834(10) 0.0580(7) Uani 1 1 d . . . . .
H5A H 0.118639 0.757323 0.478935 0.070 Uiso 1 1 calc R U . . .
C6A C 0.23762(11) 0.7463(3) 0.49890(8) 0.0418(5) Uani 1 1 d . . . . .
C7A C 0.26167(11) 0.6780(3) 0.54789(8) 0.0424(5) Uani 1 1 d . . . . .
C8A C 0.22042(14) 0.6157(3) 0.58159(10) 0.0560(7) Uani 1 1 d . . . . .
H8A H 0.165750 0.616987 0.574088 0.067 Uiso 1 1 calc R U . . .
C9A C 0.26045(15) 0.5525(3) 0.62582(10) 0.0616(7) Uani 1 1 d . . . . .
H9A H 0.233005 0.509464 0.648652 0.074 Uiso 1 1 calc R U . . .
C10A C 0.34137(15) 0.5515(3) 0.63721(9) 0.0556(6) Uani 1 1 d . . . . .
H10A H 0.367585 0.508005 0.667834 0.067 Uiso 1 1 calc R U . . .
C11A C 0.38437(13) 0.6127(3) 0.60477(8) 0.0454(5) Uani 1 1 d . . . . .
H11A H 0.439029 0.612744 0.612885 0.054 Uiso 1 1 calc R U . . .
C12A C 0.34339(11) 0.6741(2) 0.55970(8) 0.0372(5) Uani 1 1 d . . . . .
C13A C 0.44827(10) 0.7378(2) 0.51333(7) 0.0318(4) Uani 1 1 d . . . . .
C14A C 0.50906(11) 0.7839(3) 0.55221(7) 0.0365(5) Uani 1 1 d . . . . .
H14A H 0.498240 0.819830 0.582286 0.044 Uiso 1 1 calc R U . . .
C15A C 0.58518(11) 0.7769(2) 0.54678(7) 0.0354(5) Uani 1 1 d . . . . .
H15A H 0.625744 0.802337 0.573865 0.042 Uiso 1 1 calc R U . . .
C16A C 0.60286(10) 0.7329(2) 0.50189(7) 0.0340(5) Uani 1 1 d . . . . .
C17A C 0.54100(11) 0.6931(2) 0.46294(7) 0.0361(5) Uani 1 1 d . . . . .
H17A H 0.551212 0.667835 0.431884 0.043 Uiso 1 1 calc R U . . .
C18A C 0.46539(11) 0.6898(2) 0.46878(7) 0.0347(5) Uani 1 1 d . . . . .
H18A H 0.425228 0.654909 0.442535 0.042 Uiso 1 1 calc R U . . .
C19A C 0.68118(11) 0.7320(2) 0.49206(7) 0.0351(5) Uani 1 1 d . . . . .
H19A H 0.682770 0.742640 0.458592 0.042 Uiso 1 1 calc R U . . .
C20A C 0.75141(11) 0.7183(2) 0.52290(7) 0.0331(5) Uani 1 1 d . . . . .
C21A C 0.75881(11) 0.6809(3) 0.57425(8) 0.0387(5) Uani 1 1 d . . . . .
C22A C 0.82587(11) 0.7293(2) 0.50630(7) 0.0347(5) Uani 1 1 d . . . . .
C23A C 0.89599(13) 0.6938(4) 0.53735(9) 0.0700(8) Uani 1 1 d . . . . .
H23A H 0.898068 0.662743 0.570279 0.084 Uiso 1 1 calc R U . . .
C24A C 0.96339(14) 0.7042(5) 0.51981(11) 0.0948(11) Uani 1 1 d . . . . .
H24A H 1.010377 0.678791 0.542007 0.114 Uiso 1 1 calc R U . . .
C25A C 0.89943(14) 0.7805(3) 0.44478(10) 0.0603(7) Uani 1 1 d . . . . .
H25A H 0.899186 0.809352 0.411910 0.072 Uiso 1 1 calc R U . . .
C26A C 0.82923(12) 0.7762(3) 0.45892(8) 0.0522(6) Uani 1 1 d . . . . .
H26A H 0.783317 0.805355 0.436190 0.063 Uiso 1 1 calc R U . . .
N1B N 0.99428(9) 0.7846(2) 0.76400(6) 0.0363(4) Uani 1 1 d . . . . .
N2B N 0.59440(12) 0.8290(3) 0.66790(8) 0.0873(8) Uani 1 1 d . . . . .
N3B N 0.40130(11) 0.8477(3) 0.81481(9) 0.0637(6) Uani 1 1 d . . . . .
C1B C 1.05361(11) 0.7024(2) 0.79795(7) 0.0358(5) Uani 1 1 d . . . . .
C2B C 1.05166(12) 0.6289(3) 0.84300(8) 0.0415(5) Uani 1 1 d . . . . .
H2B H 1.006402 0.632467 0.855733 0.050 Uiso 1 1 calc R U . . .
C3B C 1.11850(12) 0.5503(3) 0.86860(8) 0.0462(6) Uani 1 1 d . . . . .
H3B H 1.118500 0.499364 0.899206 0.055 Uiso 1 1 calc R U . . .
C4B C 1.18569(13) 0.5448(3) 0.85007(9) 0.0495(6) Uani 1 1 d . . . . .
H4B H 1.230358 0.490933 0.868375 0.059 Uiso 1 1 calc R U . . .
C5B C 1.18766(12) 0.6173(3) 0.80517(8) 0.0475(6) Uani 1 1 d . . . . .
H5B H 1.233243 0.613389 0.792799 0.057 Uiso 1 1 calc R U . . .
C6B C 1.12058(11) 0.6969(2) 0.77832(8) 0.0369(5) Uani 1 1 d . . . . .
C7B C 1.10127(11) 0.7753(2) 0.73021(8) 0.0380(5) Uani 1 1 d . . . . .
C8B C 1.14297(12) 0.8027(3) 0.69364(9) 0.0478(6) Uani 1 1 d . . . . .
H8B H 1.195520 0.770758 0.698613 0.057 Uiso 1 1 calc R U . . .
C9B C 1.10599(13) 0.8771(3) 0.65034(9) 0.0529(6) Uani 1 1 d . . . . .
H9B H 1.133091 0.893524 0.625058 0.064 Uiso 1 1 calc R U . . .
C10B C 1.02898(12) 0.9284(3) 0.64330(8) 0.0506(6) Uani 1 1 d . . . . .
H10B H 1.005295 0.981006 0.613434 0.061 Uiso 1 1 calc R U . . .
C11B C 0.98634(12) 0.9046(3) 0.67873(8) 0.0437(5) Uani 1 1 d . . . . .
H11B H 0.934302 0.940467 0.673707 0.052 Uiso 1 1 calc R U . . .
C12B C 1.02309(11) 0.8256(2) 0.72220(8) 0.0372(5) Uani 1 1 d . . . . .
C13B C 0.91658(11) 0.8050(2) 0.76951(7) 0.0347(5) Uani 1 1 d . . . . .
C14B C 0.85456(11) 0.7617(2) 0.73121(7) 0.0355(5) Uani 1 1 d . . . . .
H14B H 0.864238 0.723281 0.701074 0.043 Uiso 1 1 calc R U . . .
C15B C 0.77893(11) 0.7747(2) 0.73713(7) 0.0364(5) Uani 1 1 d . . . . .
H15B H 0.737710 0.746410 0.710726 0.044 Uiso 1 1 calc R U . . .
C16B C 0.76266(11) 0.8290(2) 0.78145(7) 0.0336(5) Uani 1 1 d . . . . .
C17B C 0.82567(11) 0.8744(3) 0.81961(7) 0.0397(5) Uani 1 1 d . . . . .
H17B H 0.816205 0.911492 0.849934 0.048 Uiso 1 1 calc R U . . .
C18B C 0.90117(11) 0.8656(3) 0.81341(7) 0.0393(5) Uani 1 1 d . . . . .
H18B H 0.942366 0.900768 0.838967 0.047 Uiso 1 1 calc R U . . .
C19B C 0.68518(11) 0.8377(2) 0.79223(7) 0.0355(5) Uani 1 1 d . . . . .
H19B H 0.684936 0.846247 0.825944 0.043 Uiso 1 1 calc R U . . .
C20B C 0.61407(11) 0.8355(3) 0.76218(7) 0.0352(5) Uani 1 1 d . . . . .
C21B C 0.60419(12) 0.8290(3) 0.70951(9) 0.0492(6) Uani 1 1 d . . . . .
C22B C 0.54084(11) 0.8439(3) 0.78029(8) 0.0378(5) Uani 1 1 d . . . . .
C23B C 0.47107(12) 0.7851(3) 0.75154(9) 0.0481(6) Uani 1 1 d . . . . .
H23B H 0.469068 0.742914 0.719641 0.058 Uiso 1 1 calc R U . . .
C24B C 0.40460(13) 0.7896(3) 0.77052(10) 0.0600(7) Uani 1 1 d . . . . .
H24B H 0.358298 0.748343 0.750479 0.072 Uiso 1 1 calc R U . . .
C25B C 0.46856(14) 0.9064(3) 0.84154(10) 0.0598(7) Uani 1 1 d . . . . .
H25B H 0.468584 0.949969 0.873045 0.072 Uiso 1 1 calc R U . . .
C26B C 0.53796(12) 0.9075(3) 0.82617(8) 0.0470(6) Uani 1 1 d . . . . .
H26B H 0.583117 0.951346 0.846856 0.056 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
N1A C1A 1.409(2) . ?
N1A C12A 1.411(2) . ?
N1A C13A 1.415(2) . ?
N2A C21A 1.142(2) . ?
N3A C24A 1.317(3) . ?
N3A C25A 1.326(3) . ?
C1A C2A 1.394(3) . ?
C1A C6A 1.398(3) . ?
C2A C3A 1.383(3) . ?
C2A H2A 0.9400 . ?
C3A C4A 1.384(3) . ?
C3A H3A 0.9400 . ?
C4A C5A 1.375(3) . ?
C4A H4A 0.9400 . ?
C5A C6A 1.404(3) . ?
C5A H5A 0.9400 . ?
C6A C7A 1.439(3) . ?
C7A C8A 1.393(3) . ?
C7A C12A 1.405(3) . ?
C8A C9A 1.371(3) . ?
C8A H8A 0.9400 . ?
C9A C10A 1.391(3) . ?
C9A H9A 0.9400 . ?
C10A C11A 1.383(3) . ?
C10A H10A 0.9400 . ?
C11A C12A 1.389(3) . ?
C11A H11A 0.9400 . ?
C13A C18A 1.388(3) . ?
C13A C14A 1.394(3) . ?
C14A C15A 1.382(2) . ?
C14A H14A 0.9400 . ?
C15A C16A 1.393(3) . ?
C15A H15A 0.9400 . ?
C16A C17A 1.395(3) . ?
C16A C19A 1.463(3) . ?
C17A C18A 1.376(3) . ?
C17A H17A 0.9400 . ?
C18A H18A 0.9400 . ?
C19A C20A 1.348(3) . ?
C19A H19A 0.9400 . ?
C20A C21A 1.435(3) . ?
C20A C22A 1.484(3) . ?
C22A C23A 1.373(3) . ?
C22A C26A 1.381(3) . ?
C23A C24A 1.380(3) . ?
C23A H23A 0.9400 . ?
C24A H24A 0.9400 . ?
C25A C26A 1.377(3) . ?
C25A H25A 0.9400 . ?
C26A H26A 0.9400 . ?
N1B C12B 1.402(2) . ?
N1B C1B 1.405(2) . ?
N1B C13B 1.419(2) . ?
N2B C21B 1.131(3) . ?
N3B C24B 1.326(3) . ?
N3B C25B 1.337(3) . ?
C1B C2B 1.386(3) . ?
C1B C6B 1.403(3) . ?
C2B C3B 1.382(3) . ?
C2B H2B 0.9400 . ?
C3B C4B 1.390(3) . ?
C3B H3B 0.9400 . ?
C4B C5B 1.379(3) . ?
C4B H4B 0.9400 . ?
C5B C6B 1.401(3) . ?
C5B H5B 0.9400 . ?
C6B C7B 1.444(3) . ?
C7B C8B 1.394(3) . ?
C7B C12B 1.403(3) . ?
C8B C9B 1.369(3) . ?
C8B H8B 0.9400 . ?
C9B C10B 1.388(3) . ?
C9B H9B 0.9400 . ?
C10B C11B 1.374(3) . ?
C10B H10B 0.9400 . ?
C11B C12B 1.387(3) . ?
C11B H11B 0.9400 . ?
C13B C18B 1.390(3) . ?
C13B C14B 1.392(3) . ?
C14B C15B 1.381(3) . ?
C14B H14B 0.9400 . ?
C15B C16B 1.391(3) . ?
C15B H15B 0.9400 . ?
C16B C17B 1.405(3) . ?
C16B C19B 1.461(3) . ?
C17B C18B 1.379(3) . ?
C17B H17B 0.9400 . ?
C18B H18B 0.9400 . ?
C19B C20B 1.346(3) . ?
C19B H19B 0.9400 . ?
C20B C21B 1.437(3) . ?
C20B C22B 1.484(3) . ?
C22B C26B 1.381(3) . ?
C22B C23B 1.391(3) . ?
C23B C24B 1.385(3) . ?
C23B H23B 0.9400 . ?
C24B H24B 0.9400 . ?
C25B C26B 1.380(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
C1A N1A C12A 108.03(16) . . ?
C1A N1A C13A 125.13(16) . . ?
C12A N1A C13A 126.29(17) . . ?
C24A N3A C25A 114.8(2) . . ?
C2A C1A C6A 121.53(19) . . ?
C2A C1A N1A 129.50(18) . . ?
C6A C1A N1A 108.89(18) . . ?
C3A C2A C1A 117.8(2) . . ?
C3A C2A H2A 121.1 . . ?
C1A C2A H2A 121.1 . . ?
C2A C3A C4A 121.3(2) . . ?
C2A C3A H3A 119.4 . . ?
C4A C3A H3A 119.4 . . ?
C5A C4A C3A 121.3(2) . . ?
C5A C4A H4A 119.3 . . ?
C3A C4A H4A 119.3 . . ?
C4A C5A C6A 118.7(2) . . ?
C4A C5A H5A 120.6 . . ?
C6A C5A H5A 120.6 . . ?
C1A C6A C5A 119.4(2) . . ?
C1A C6A C7A 107.18(18) . . ?
C5A C6A C7A 133.4(2) . . ?
C8A C7A C12A 119.5(2) . . ?
C8A C7A C6A 132.7(2) . . ?
C12A C7A C6A 107.78(18) . . ?
C9A C8A C7A 119.2(2) . . ?
C9A C8A H8A 120.4 . . ?
C7A C8A H8A 120.4 . . ?
C8A C9A C10A 120.5(2) . . ?
C8A C9A H9A 119.7 . . ?
C10A C9A H9A 119.7 . . ?
C11A C10A C9A 121.9(2) . . ?
C11A C10A H10A 119.1 . . ?
C9A C10A H10A 119.1 . . ?
C10A C11A C12A 117.2(2) . . ?
C10A C11A H11A 121.4 . . ?
C12A C11A H11A 121.4 . . ?
C11A C12A C7A 121.57(19) . . ?
C11A C12A N1A 130.31(18) . . ?
C7A C12A N1A 108.12(18) . . ?
C18A C13A C14A 118.87(17) . . ?
C18A C13A N1A 120.28(17) . . ?
C14A C13A N1A 120.85(17) . . ?
C15A C14A C13A 120.34(18) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14A C15A C16A 121.21(18) . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A H15A 119.4 . . ?
C15A C16A C17A 117.50(17) . . ?
C15A C16A C19A 124.86(18) . . ?
C17A C16A C19A 117.60(17) . . ?
C18A C17A C16A 121.72(18) . . ?
C18A C17A H17A 119.1 . . ?
C16A C17A H17A 119.1 . . ?
C17A C18A C13A 120.19(18) . . ?
C17A C18A H18A 119.9 . . ?
C13A C18A H18A 119.9 . . ?
C20A C19A C16A 130.85(18) . . ?
C20A C19A H19A 114.6 . . ?
C16A C19A H19A 114.6 . . ?
C19A C20A C21A 121.44(17) . . ?
C19A C20A C22A 123.28(18) . . ?
C21A C20A C22A 115.17(17) . . ?
N2A C21A C20A 176.2(2) . . ?
C23A C22A C26A 115.76(19) . . ?
C23A C22A C20A 121.86(19) . . ?
C26A C22A C20A 122.37(18) . . ?
C22A C23A C24A 119.4(2) . . ?
C22A C23A H23A 120.3 . . ?
C24A C23A H23A 120.3 . . ?
N3A C24A C23A 125.5(2) . . ?
N3A C24A H24A 117.3 . . ?
C23A C24A H24A 117.3 . . ?
N3A C25A C26A 124.2(2) . . ?
N3A C25A H25A 117.9 . . ?
C26A C25A H25A 117.9 . . ?
C25A C26A C22A 120.4(2) . . ?
C25A C26A H26A 119.8 . . ?
C22A C26A H26A 119.8 . . ?
C12B N1B C1B 108.17(16) . . ?
C12B N1B C13B 126.47(17) . . ?
C1B N1B C13B 125.04(17) . . ?
C24B N3B C25B 115.0(2) . . ?
C2B C1B C6B 121.73(19) . . ?
C2B C1B N1B 129.64(18) . . ?
C6B C1B N1B 108.59(18) . . ?
C3B C2B C1B 117.8(2) . . ?
C3B C2B H2B 121.1 . . ?
C1B C2B H2B 121.1 . . ?
C2B C3B C4B 121.5(2) . . ?
C2B C3B H3B 119.3 . . ?
C4B C3B H3B 119.3 . . ?
C5B C4B C3B 120.8(2) . . ?
C5B C4B H4B 119.6 . . ?
C3B C4B H4B 119.6 . . ?
C4B C5B C6B 118.9(2) . . ?
C4B C5B H5B 120.6 . . ?
C6B C5B H5B 120.6 . . ?
C5B C6B C1B 119.3(2) . . ?
C5B C6B C7B 133.31(19) . . ?
C1B C6B C7B 107.31(17) . . ?
C8B C7B C12B 119.7(2) . . ?
C8B C7B C6B 133.27(19) . . ?
C12B C7B C6B 107.04(18) . . ?
C9B C8B C7B 118.78(19) . . ?
C9B C8B H8B 120.6 . . ?
C7B C8B H8B 120.6 . . ?
C8B C9B C10B 120.8(2) . . ?
C8B C9B H9B 119.6 . . ?
C10B C9B H9B 119.6 . . ?
C11B C10B C9B 121.9(2) . . ?
C11B C10B H10B 119.0 . . ?
C9B C10B H10B 119.0 . . ?
C10B C11B C12B 117.41(19) . . ?
C10B C11B H11B 121.3 . . ?
C12B C11B H11B 121.3 . . ?
C11B C12B N1B 129.77(18) . . ?
C11B C12B C7B 121.38(19) . . ?
N1B C12B C7B 108.84(18) . . ?
C18B C13B C14B 118.98(18) . . ?
C18B C13B N1B 120.65(18) . . ?
C14B C13B N1B 120.36(18) . . ?
C15B C14B C13B 120.55(18) . . ?
C15B C14B H14B 119.7 . . ?
C13B C14B H14B 119.7 . . ?
C14B C15B C16B 121.17(19) . . ?
C14B C15B H15B 119.4 . . ?
C16B C15B H15B 119.4 . . ?
C15B C16B C17B 117.75(17) . . ?
C15B C16B C19B 125.25(18) . . ?
C17B C16B C19B 116.97(17) . . ?
C18B C17B C16B 121.22(19) . . ?
C18B C17B H17B 119.4 . . ?
C16B C17B H17B 119.4 . . ?
C17B C18B C13B 120.26(19) . . ?
C17B C18B H18B 119.9 . . ?
C13B C18B H18B 119.9 . . ?
C20B C19B C16B 131.06(19) . . ?
C20B C19B H19B 114.5 . . ?
C16B C19B H19B 114.5 . . ?
C19B C20B C21B 121.54(18) . . ?
C19B C20B C22B 123.30(18) . . ?
C21B C20B C22B 115.14(17) . . ?
N2B C21B C20B 177.3(2) . . ?
C26B C22B C23B 116.46(19) . . ?
C26B C22B C20B 122.53(19) . . ?
C23B C22B C20B 121.00(19) . . ?
C24B C23B C22B 119.2(2) . . ?
C24B C23B H23B 120.4 . . ?
C22B C23B H23B 120.4 . . ?
N3B C24B C23B 125.0(2) . . ?
N3B C24B H24B 117.5 . . ?
C23B C24B H24B 117.5 . . ?
N3B C25B C26B 124.6(2) . . ?
N3B C25B H25B 117.7 . . ?
C26B C25B H25B 117.7 . . ?
C25B C26B C22B 119.7(2) . . ?
C25B C26B H26B 120.1 . . ?
C22B C26B H26B 120.1 . . ?

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
C12A N1A C1A C2A 177.2(2) . . . . ?
C13A N1A C1A C2A -10.8(3) . . . . ?
C12A N1A C1A C6A 0.4(2) . . . . ?
C13A N1A C1A C6A 172.35(18) . . . . ?
C6A C1A C2A C3A -1.7(3) . . . . ?
N1A C1A C2A C3A -178.2(2) . . . . ?
C1A C2A C3A C4A 0.1(3) . . . . ?
C2A C3A C4A C5A 1.2(4) . . . . ?
C3A C4A C5A C6A -0.9(4) . . . . ?
C2A C1A C6A C5A 2.1(3) . . . . ?
N1A C1A C6A C5A 179.20(18) . . . . ?
C2A C1A C6A C7A -177.59(19) . . . . ?
N1A C1A C6A C7A -0.4(2) . . . . ?
C4A C5A C6A C1A -0.7(3) . . . . ?
C4A C5A C6A C7A 178.8(2) . . . . ?
C1A C6A C7A C8A -177.4(2) . . . . ?
C5A C6A C7A C8A 3.1(4) . . . . ?
C1A C6A C7A C12A 0.3(2) . . . . ?
C5A C6A C7A C12A -179.2(2) . . . . ?
C12A C7A C8A C9A 0.3(3) . . . . ?
C6A C7A C8A C9A 177.8(2) . . . . ?
C7A C8A C9A C10A 0.5(4) . . . . ?
C8A C9A C10A C11A -0.3(4) . . . . ?
C9A C10A C11A C12A -0.7(3) . . . . ?
C10A C11A C12A C7A 1.5(3) . . . . ?
C10A C11A C12A N1A -177.6(2) . . . . ?
C8A C7A C12A C11A -1.4(3) . . . . ?
C6A C7A C12A C11A -179.43(18) . . . . ?
C8A C7A C12A N1A 177.96(18) . . . . ?
C6A C7A C12A N1A -0.1(2) . . . . ?
C1A N1A C12A C11A 179.1(2) . . . . ?
C13A N1A C12A C11A 7.2(3) . . . . ?
C1A N1A C12A C7A -0.2(2) . . . . ?
C13A N1A C12A C7A -172.03(17) . . . . ?
C1A N1A C13A C18A -35.3(3) . . . . ?
C12A N1A C13A C18A 135.2(2) . . . . ?
C1A N1A C13A C14A 145.23(19) . . . . ?
C12A N1A C13A C14A -44.3(3) . . . . ?
C18A C13A C14A C15A -1.9(3) . . . . ?
N1A C13A C14A C15A 177.64(18) . . . . ?
C13A C14A C15A C16A 3.5(3) . . . . ?
C14A C15A C16A C17A -1.2(3) . . . . ?
C14A C15A C16A C19A 176.28(19) . . . . ?
C15A C16A C17A C18A -2.7(3) . . . . ?
C19A C16A C17A C18A 179.59(18) . . . . ?
C16A C17A C18A C13A 4.4(3) . . . . ?
C14A C13A C18A C17A -2.0(3) . . . . ?
N1A C13A C18A C17A 178.50(18) . . . . ?
C15A C16A C19A C20A 23.2(4) . . . . ?
C17A C16A C19A C20A -159.4(2) . . . . ?
C16A C19A C20A C21A 7.5(3) . . . . ?
C16A C19A C20A C22A -176.5(2) . . . . ?
C19A C20A C22A C23A -171.7(2) . . . . ?
C21A C20A C22A C23A 4.5(3) . . . . ?
C19A C20A C22A C26A 8.5(3) . . . . ?
C21A C20A C22A C26A -175.2(2) . . . . ?
C26A C22A C23A C24A -1.0(4) . . . . ?
C20A C22A C23A C24A 179.2(2) . . . . ?
C25A N3A C24A C23A -0.2(5) . . . . ?
C22A C23A C24A N3A 0.1(5) . . . . ?
C24A N3A C25A C26A 1.2(4) . . . . ?
N3A C25A C26A C22A -2.1(4) . . . . ?
C23A C22A C26A C25A 1.9(3) . . . . ?
C20A C22A C26A C25A -178.3(2) . . . . ?
C12B N1B C1B C2B -175.5(2) . . . . ?
C13B N1B C1B C2B -1.7(3) . . . . ?
C12B N1B C1B C6B 2.1(2) . . . . ?
C13B N1B C1B C6B 175.89(17) . . . . ?
C6B C1B C2B C3B 0.5(3) . . . . ?
N1B C1B C2B C3B 177.79(19) . . . . ?
C1B C2B C3B C4B 0.1(3) . . . . ?
C2B C3B C4B C5B -0.3(3) . . . . ?
C3B C4B C5B C6B -0.1(3) . . . . ?
C4B C5B C6B C1B 0.7(3) . . . . ?
C4B C5B C6B C7B -176.0(2) . . . . ?
C2B C1B C6B C5B -0.9(3) . . . . ?
N1B C1B C6B C5B -178.70(17) . . . . ?
C2B C1B C6B C7B 176.57(18) . . . . ?
N1B C1B C6B C7B -1.2(2) . . . . ?
C5B C6B C7B C8B -1.5(4) . . . . ?
C1B C6B C7B C8B -178.4(2) . . . . ?
C5B C6B C7B C12B 176.9(2) . . . . ?
C1B C6B C7B C12B -0.1(2) . . . . ?
C12B C7B C8B C9B -0.7(3) . . . . ?
C6B C7B C8B C9B 177.6(2) . . . . ?
C7B C8B C9B C10B 1.7(3) . . . . ?
C8B C9B C10B C11B -1.1(4) . . . . ?
C9B C10B C11B C12B -0.4(3) . . . . ?
C10B C11B C12B N1B -179.7(2) . . . . ?
C10B C11B C12B C7B 1.4(3) . . . . ?
C1B N1B C12B C11B 178.8(2) . . . . ?
C13B N1B C12B C11B 5.1(3) . . . . ?
C1B N1B C12B C7B -2.1(2) . . . . ?
C13B N1B C12B C7B -175.83(17) . . . . ?
C8B C7B C12B C11B -0.9(3) . . . . ?
C6B C7B C12B C11B -179.52(18) . . . . ?
C8B C7B C12B N1B 179.98(18) . . . . ?
C6B C7B C12B N1B 1.3(2) . . . . ?
C12B N1B C13B C18B -138.7(2) . . . . ?
C1B N1B C13B C18B 48.6(3) . . . . ?
C12B N1B C13B C14B 42.4(3) . . . . ?
C1B N1B C13B C14B -130.3(2) . . . . ?
C18B C13B C14B C15B -1.6(3) . . . . ?
N1B C13B C14B C15B 177.34(18) . . . . ?
C13B C14B C15B C16B -0.8(3) . . . . ?
C14B C15B C16B C17B 1.6(3) . . . . ?
C14B C15B C16B C19B -176.31(19) . . . . ?
C15B C16B C17B C18B 0.0(3) . . . . ?
C19B C16B C17B C18B 178.13(19) . . . . ?
C16B C17B C18B C13B -2.5(3) . . . . ?
C14B C13B C18B C17B 3.2(3) . . . . ?
N1B C13B C18B C17B -175.71(18) . . . . ?
C15B C16B C19B C20B -16.8(4) . . . . ?
C17B C16B C19B C20B 165.3(2) . . . . ?
C16B C19B C20B C21B -2.3(4) . . . . ?
C16B C19B C20B C22B 179.33(19) . . . . ?
C19B C20B C22B C26B 21.2(3) . . . . ?
C21B C20B C22B C26B -157.3(2) . . . . ?
C19B C20B C22B C23B -158.1(2) . . . . ?
C21B C20B C22B C23B 23.4(3) . . . . ?
C26B C22B C23B C24B -1.6(3) . . . . ?
C20B C22B C23B C24B 177.71(19) . . . . ?
C25B N3B C24B C23B 0.6(4) . . . . ?
C22B C23B C24B N3B 0.5(4) . . . . ?
C24B N3B C25B C26B -0.7(4) . . . . ?
N3B C25B C26B C22B -0.4(4) . . . . ?
C23B C22B C26B C25B 1.5(3) . . . . ?
C20B C22B C26B C25B -177.8(2) . . . . ?

_refine_diff_density_max         0.210
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_SPA437
_database_code_depnum_ccdc_archive 'CCDC 2027372'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
(Z)-3-(4-(diphenylamino)phenyl)-2-(pyridine-4-yl)acrylonitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H19 N3'
_chemical_formula_sum            'C26 H19 N3'
_chemical_formula_weight         373.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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 0.0048 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   27.195(5)
_cell_length_b                   7.8540(16)
_cell_length_c                   9.4070(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2009.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    53492
_cell_measurement_theta_min      0.372
_cell_measurement_theta_max      34.080

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.897
_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     0.650
_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            18147
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.372
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        22.955
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             4952
_reflns_number_gt                4439
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_max     0.952
_reflns_Friedel_fraction_full    0.965

_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. 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 inversion 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)+(0.0615P)²+0.1199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4952
_refine_ls_number_parameters     263
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.230
_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
N1 N 0.42877(7) 1.0687(2) 0.4753(2) 0.0404(4) Uani 1 1 d . . . . .
N2 N 0.22670(10) 0.5131(4) 0.4420(4) 0.0846(9) Uani 1 1 d . U . . .
N3 N 0.32197(7) 0.1222(3) 0.1735(2) 0.0446(5) Uani 1 1 d . . . . .
C1 C 0.41337(7) 1.1381(3) 0.6091(2) 0.0351(4) Uani 1 1 d . . . . .
C2 C 0.42083(9) 1.0468(3) 0.7332(3) 0.0456(5) Uani 1 1 d . . . . .
H2 H 0.437218 0.941509 0.730633 0.055 Uiso 1 1 calc R U . . .
C3 C 0.40402(11) 1.1117(4) 0.8611(3) 0.0560(7) Uani 1 1 d . . . . .
H3 H 0.408901 1.049184 0.945141 0.067 Uiso 1 1 calc R U . . .
C4 C 0.38040(10) 1.2654(4) 0.8671(3) 0.0539(7) Uani 1 1 d . . . . .
H4 H 0.368793 1.307568 0.954432 0.065 Uiso 1 1 calc R U . . .
C5 C 0.37381(9) 1.3574(3) 0.7446(3) 0.0516(6) Uani 1 1 d . . . . .
H5 H 0.358030 1.463794 0.748339 0.062 Uiso 1 1 calc R U . . .
C6 C 0.39023(8) 1.2946(3) 0.6151(3) 0.0429(5) Uani 1 1 d . . . . .
H6 H 0.385635 1.358492 0.531650 0.051 Uiso 1 1 calc R U . . .
C7 C 0.45963(7) 1.1680(3) 0.3857(2) 0.0366(5) Uani 1 1 d . . . . .
C8 C 0.49734(9) 1.2639(3) 0.4465(3) 0.0451(5) Uani 1 1 d . . . . .
H8 H 0.502768 1.259729 0.545146 0.054 Uiso 1 1 calc R U . . .
C9 C 0.52688(9) 1.3657(3) 0.3609(3) 0.0505(6) Uani 1 1 d . . . . .
H9 H 0.551902 1.431854 0.402120 0.061 Uiso 1 1 calc R U . . .
C10 C 0.51971(9) 1.3703(3) 0.2157(3) 0.0482(6) Uani 1 1 d . . . . .
H10 H 0.539977 1.438284 0.157944 0.058 Uiso 1 1 calc R U . . .
C11 C 0.48266(8) 1.2747(3) 0.1560(3) 0.0446(5) Uani 1 1 d . . . . .
H11 H 0.477982 1.276738 0.057041 0.053 Uiso 1 1 calc R U . . .
C12 C 0.45212(8) 1.1754(3) 0.2402(3) 0.0396(5) Uani 1 1 d . . . . .
H12 H 0.426363 1.113097 0.198506 0.048 Uiso 1 1 calc R U . . .
C13 C 0.40725(7) 0.9158(3) 0.4285(2) 0.0354(4) Uani 1 1 d . . . . .
C14 C 0.36046(8) 0.8697(3) 0.4763(3) 0.0404(5) Uani 1 1 d . . . . .
H14 H 0.343558 0.941954 0.539212 0.048 Uiso 1 1 calc R U . . .
C15 C 0.33867(8) 0.7199(3) 0.4328(3) 0.0405(5) Uani 1 1 d . . . . .
H15 H 0.307301 0.691431 0.467446 0.049 Uiso 1 1 calc R U . . .
C16 C 0.36248(8) 0.6088(3) 0.3376(2) 0.0355(4) Uani 1 1 d . . . . .
C17 C 0.40979(8) 0.6557(3) 0.2927(3) 0.0393(5) Uani 1 1 d . . . . .
H17 H 0.426961 0.583053 0.230678 0.047 Uiso 1 1 calc R U . . .
C18 C 0.43192(8) 0.8047(3) 0.3363(3) 0.0405(5) Uani 1 1 d . . . . .
H18 H 0.463695 0.831853 0.304173 0.049 Uiso 1 1 calc R U . . .
C19 C 0.34278(8) 0.4475(3) 0.2873(3) 0.0377(4) Uani 1 1 d . . . . .
H19 H 0.364365 0.385731 0.228701 0.045 Uiso 1 1 calc R U . . .
C20 C 0.29905(8) 0.3705(3) 0.3096(3) 0.0395(5) Uani 1 1 d . . . . .
C21 C 0.25942(9) 0.4518(3) 0.3847(4) 0.0579(7) Uani 1 1 d . . . . .
C22 C 0.28789(8) 0.1955(3) 0.2579(3) 0.0388(5) Uani 1 1 d . . . . .
C23 C 0.24509(9) 0.1120(3) 0.2978(3) 0.0491(6) Uani 1 1 d . . . . .
H23 H 0.221918 0.166188 0.356573 0.059 Uiso 1 1 calc R U . . .
C24 C 0.23702(9) -0.0525(3) 0.2498(3) 0.0520(6) Uani 1 1 d . . . . .
H24 H 0.208215 -0.111108 0.275368 0.062 Uiso 1 1 calc R U . . .
C25 C 0.27144(10) -0.1287(3) 0.1646(3) 0.0502(6) Uani 1 1 d . . . . .
H25 H 0.266964 -0.240363 0.131018 0.060 Uiso 1 1 calc R U . . .
C26 C 0.31299(10) -0.0362(3) 0.1295(3) 0.0507(6) Uani 1 1 d . . . . .
H26 H 0.336479 -0.088503 0.070638 0.061 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
N1 C13 1.407(3) . ?
N1 C7 1.423(3) . ?
N1 C1 1.434(3) . ?
N2 C21 1.146(4) . ?
N3 C26 1.334(3) . ?
N3 C22 1.349(3) . ?
C1 C6 1.382(3) . ?
C1 C2 1.385(3) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.369(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.373(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C12 1.385(4) . ?
C7 C8 1.395(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.397(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.408(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.403(3) . ?
C16 C19 1.455(3) . ?
C17 C18 1.379(3) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.350(3) . ?
C19 H19 0.9400 . ?
C20 C21 1.438(3) . ?
C20 C22 1.490(3) . ?
C22 C23 1.388(3) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.370(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.383(4) . ?
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
C13 N1 C7 121.89(18) . . ?
C13 N1 C1 118.55(17) . . ?
C7 N1 C1 118.92(17) . . ?
C26 N3 C22 117.1(2) . . ?
C6 C1 C2 119.5(2) . . ?
C6 C1 N1 120.5(2) . . ?
C2 C1 N1 120.0(2) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.9(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.1 . . ?
C12 C7 C8 119.4(2) . . ?
C12 C7 N1 121.43(19) . . ?
C8 C7 N1 119.1(2) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 119.9(2) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 118.31(19) . . ?
C14 C13 N1 119.95(19) . . ?
C18 C13 N1 121.73(18) . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 121.29(19) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 116.79(19) . . ?
C17 C16 C19 117.9(2) . . ?
C15 C16 C19 125.25(19) . . ?
C18 C17 C16 122.2(2) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C13 120.25(19) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C16 131.6(2) . . ?
C20 C19 H19 114.2 . . ?
C16 C19 H19 114.2 . . ?
C19 C20 C21 122.5(2) . . ?
C19 C20 C22 122.8(2) . . ?
C21 C20 C22 114.67(19) . . ?
N2 C21 C20 177.6(3) . . ?
N3 C22 C23 122.3(2) . . ?
N3 C22 C20 116.47(19) . . ?
C23 C22 C20 121.2(2) . . ?
C24 C23 C22 119.0(2) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 117.9(2) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
N3 C26 C25 124.4(3) . . ?
N3 C26 H26 117.8 . . ?
C25 C26 H26 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
C13 N1 C1 C6 -116.7(2) . . . . ?
C7 N1 C1 C6 54.3(3) . . . . ?
C13 N1 C1 C2 62.1(3) . . . . ?
C7 N1 C1 C2 -126.9(2) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
N1 C1 C2 C3 -177.3(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
N1 C1 C6 C5 177.5(2) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C13 N1 C7 C12 32.6(3) . . . . ?
C1 N1 C7 C12 -138.1(2) . . . . ?
C13 N1 C7 C8 -149.3(2) . . . . ?
C1 N1 C7 C8 39.9(3) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
N1 C7 C8 C9 -178.0(2) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C8 C7 C12 C11 1.4(3) . . . . ?
N1 C7 C12 C11 179.4(2) . . . . ?
C10 C11 C12 C7 -1.8(4) . . . . ?
C7 N1 C13 C14 -145.5(2) . . . . ?
C1 N1 C13 C14 25.2(3) . . . . ?
C7 N1 C13 C18 35.8(3) . . . . ?
C1 N1 C13 C18 -153.4(2) . . . . ?
C18 C13 C14 C15 -0.9(4) . . . . ?
N1 C13 C14 C15 -179.6(2) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C17 1.7(4) . . . . ?
C14 C15 C16 C19 179.1(2) . . . . ?
C15 C16 C17 C18 -1.3(4) . . . . ?
C19 C16 C17 C18 -179.0(2) . . . . ?
C16 C17 C18 C13 -0.1(4) . . . . ?
C14 C13 C18 C17 1.2(4) . . . . ?
N1 C13 C18 C17 179.9(2) . . . . ?
C17 C16 C19 C20 -178.8(2) . . . . ?
C15 C16 C19 C20 3.8(4) . . . . ?
C16 C19 C20 C21 6.1(4) . . . . ?
C16 C19 C20 C22 -174.2(2) . . . . ?
C26 N3 C22 C23 -0.2(4) . . . . ?
C26 N3 C22 C20 178.3(2) . . . . ?
C19 C20 C22 N3 -6.8(4) . . . . ?
C21 C20 C22 N3 172.9(2) . . . . ?
C19 C20 C22 C23 171.7(2) . . . . ?
C21 C20 C22 C23 -8.6(4) . . . . ?
N3 C22 C23 C24 0.1(4) . . . . ?
C20 C22 C23 C24 -178.4(2) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C22 N3 C26 C25 0.0(4) . . . . ?
C24 C25 C26 N3 0.3(4) . . . . ?

_refine_diff_density_max         0.236
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_SPA485
_database_code_depnum_ccdc_archive 'CCDC 2027368'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
(Z)-3-(4-(9H-carbazol-9-yl)phenyl)-2-(pyridine-3-yl)acrylonitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H17 N3'
_chemical_formula_sum            'C26 H17 N3'
_chemical_formula_weight         371.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0011 '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 0.0040 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   21.773(4)
_cell_length_b                   6.9330(14)
_cell_length_c                   12.578(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1898.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    50425
_cell_measurement_theta_min      0.350
_cell_measurement_theta_max      33.679

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    0.058
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.829
_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     0.610
_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            18632
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.605
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        21.469
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5280
_reflns_number_gt                3139
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.998

_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. 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 inversion 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)+(0.0756P)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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5280
_refine_ls_number_parameters     263
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1551
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_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
N1 N 0.22110(11) 0.4652(4) 0.5003(2) 0.0487(6) Uani 1 1 d . . . . .
N2 N 0.49919(14) 0.6610(6) 0.7470(3) 0.0755(10) Uani 1 1 d . . . . .
N3 N 0.69682(14) 0.5736(5) 0.5953(3) 0.0625(9) Uani 1 1 d . . . . .
C1 C 0.18382(14) 0.4407(4) 0.5886(3) 0.0469(8) Uani 1 1 d . . . . .
C2 C 0.19892(16) 0.3954(5) 0.6927(3) 0.0552(9) Uani 1 1 d . . . . .
H2 H 0.240160 0.382315 0.713619 0.066 Uiso 1 1 calc R U . . .
C3 C 0.15205(17) 0.3701(5) 0.7647(3) 0.0629(9) Uani 1 1 d . . . . .
H3 H 0.161773 0.339338 0.835523 0.075 Uiso 1 1 calc R U . . .
C4 C 0.09059(18) 0.3888(5) 0.7357(3) 0.0655(11) Uani 1 1 d . . . . .
H4 H 0.059494 0.370808 0.786616 0.079 Uiso 1 1 calc R U . . .
C5 C 0.07538(15) 0.4341(5) 0.6314(3) 0.0589(10) Uani 1 1 d . . . . .
H5 H 0.034016 0.447009 0.611187 0.071 Uiso 1 1 calc R U . . .
C6 C 0.12154(15) 0.4599(4) 0.5577(3) 0.0483(8) Uani 1 1 d . . . . .
C7 C 0.12228(14) 0.5013(4) 0.4443(3) 0.0477(8) Uani 1 1 d . . . . .
C8 C 0.07662(17) 0.5386(5) 0.3708(3) 0.0614(10) Uani 1 1 d . . . . .
H8 H 0.035157 0.538023 0.391604 0.074 Uiso 1 1 calc R U . . .
C9 C 0.09245(18) 0.5769(5) 0.2661(4) 0.0679(10) Uani 1 1 d . . . . .
H9 H 0.061696 0.603793 0.215811 0.081 Uiso 1 1 calc R U . . .
C10 C 0.15423(18) 0.5756(6) 0.2354(4) 0.0674(10) Uani 1 1 d . . . . .
H10 H 0.164317 0.601903 0.164226 0.081 Uiso 1 1 calc R U . . .
C11 C 0.20059(18) 0.5369(5) 0.3065(3) 0.0583(9) Uani 1 1 d . . . . .
H11 H 0.241887 0.534249 0.284762 0.070 Uiso 1 1 calc R U . . .
C12 C 0.18417(15) 0.5013(4) 0.4129(3) 0.0471(8) Uani 1 1 d . . . . .
C13 C 0.28677(14) 0.4666(5) 0.5011(3) 0.0483(7) Uani 1 1 d . . . . .
C14 C 0.31809(15) 0.5841(5) 0.5726(3) 0.0526(8) Uani 1 1 d . . . . .
H14 H 0.295794 0.660809 0.620697 0.063 Uiso 1 1 calc R U . . .
C15 C 0.38149(15) 0.5895(5) 0.5739(3) 0.0546(8) Uani 1 1 d . . . . .
H15 H 0.401985 0.669667 0.622598 0.065 Uiso 1 1 calc R U . . .
C16 C 0.41544(13) 0.4759(5) 0.5028(3) 0.0518(8) Uani 1 1 d . . . . .
C17 C 0.38295(13) 0.3607(5) 0.4300(3) 0.0535(8) Uani 1 1 d . . . . .
H17 H 0.404899 0.286067 0.380475 0.064 Uiso 1 1 calc R U . . .
C18 C 0.31926(14) 0.3546(5) 0.4295(3) 0.0527(8) Uani 1 1 d . . . . .
H18 H 0.298362 0.275056 0.380920 0.063 Uiso 1 1 calc R U . . .
C19 C 0.48285(15) 0.4757(6) 0.4938(4) 0.0591(9) Uani 1 1 d . . . . .
H19 H 0.497245 0.424757 0.429213 0.071 Uiso 1 1 calc R U . . .
C20 C 0.52683(15) 0.5320(5) 0.5577(3) 0.0496(8) Uani 1 1 d . . . . .
C21 C 0.51105(15) 0.6052(6) 0.6626(3) 0.0585(9) Uani 1 1 d . . . . .
C22 C 0.59433(16) 0.5292(5) 0.5346(3) 0.0507(8) Uani 1 1 d . . . . .
C23 C 0.63623(16) 0.5712(5) 0.6101(3) 0.0567(9) Uani 1 1 d . . . . .
H23 H 0.621560 0.601039 0.678439 0.068 Uiso 1 1 calc R U . . .
C24 C 0.71643(15) 0.5322(5) 0.4989(4) 0.0602(9) Uani 1 1 d . . . . .
H24 H 0.759044 0.533535 0.486947 0.072 Uiso 1 1 calc R U . . .
C25 C 0.67897(16) 0.4871(5) 0.4147(3) 0.0568(9) Uani 1 1 d . . . . .
H25 H 0.695407 0.458320 0.347449 0.068 Uiso 1 1 calc R U . . .
C26 C 0.61516(17) 0.4855(5) 0.4324(3) 0.0600(10) Uani 1 1 d . . . . .
H26 H 0.587519 0.456070 0.377295 0.072 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
N1 C12 1.384(4) . ?
N1 C1 1.387(4) . ?
N1 C13 1.430(4) . ?
N2 C21 1.160(5) . ?
N3 C24 1.317(5) . ?
N3 C23 1.333(4) . ?
C1 C2 1.386(5) . ?
C1 C6 1.417(4) . ?
C2 C3 1.375(5) . ?
C2 H2 0.9400 . ?
C3 C4 1.393(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.378(5) . ?
C5 H5 0.9400 . ?
C6 C7 1.455(5) . ?
C7 C8 1.382(5) . ?
C7 C12 1.404(4) . ?
C8 C9 1.387(7) . ?
C8 H8 0.9400 . ?
C9 C10 1.400(6) . ?
C9 H9 0.9400 . ?
C10 C11 1.375(5) . ?
C10 H10 0.9400 . ?
C11 C12 1.407(5) . ?
C11 H11 0.9400 . ?
C13 C18 1.384(5) . ?
C13 C14 1.392(5) . ?
C14 C15 1.381(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.402(5) . ?
C15 H15 0.9400 . ?
C16 C17 1.406(5) . ?
C16 C19 1.472(4) . ?
C17 C18 1.388(4) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.309(5) . ?
C19 H19 0.9400 . ?
C20 C21 1.455(5) . ?
C20 C22 1.498(4) . ?
C22 C23 1.348(5) . ?
C22 C26 1.397(6) . ?
C23 H23 0.9400 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9400 . ?
C25 C26 1.407(5) . ?
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
C12 N1 C1 108.5(2) . . ?
C12 N1 C13 125.8(3) . . ?
C1 N1 C13 125.5(3) . . ?
C24 N3 C23 116.5(3) . . ?
C2 C1 N1 130.2(3) . . ?
C2 C1 C6 120.5(3) . . ?
N1 C1 C6 109.2(3) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 121.9(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 133.8(3) . . ?
C1 C6 C7 106.1(3) . . ?
C8 C7 C12 120.1(3) . . ?
C8 C7 C6 133.2(3) . . ?
C12 C7 C6 106.6(3) . . ?
C7 C8 C9 119.5(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 121.8(4) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 117.8(4) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
N1 C12 C7 109.5(3) . . ?
N1 C12 C11 129.7(3) . . ?
C7 C12 C11 120.8(3) . . ?
C18 C13 C14 119.9(3) . . ?
C18 C13 N1 120.2(3) . . ?
C14 C13 N1 119.9(3) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 118.0(3) . . ?
C15 C16 C19 125.1(3) . . ?
C17 C16 C19 116.8(3) . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C13 C18 C17 119.4(3) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C16 133.0(4) . . ?
C20 C19 H19 113.5 . . ?
C16 C19 H19 113.5 . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 C22 126.5(3) . . ?
C21 C20 C22 114.3(3) . . ?
N2 C21 C20 178.7(4) . . ?
C23 C22 C26 118.4(3) . . ?
C23 C22 C20 121.6(3) . . ?
C26 C22 C20 120.0(3) . . ?
N3 C23 C22 125.0(4) . . ?
N3 C23 H23 117.5 . . ?
C22 C23 H23 117.5 . . ?
N3 C24 C25 124.6(3) . . ?
N3 C24 H24 117.7 . . ?
C25 C24 H24 117.7 . . ?
C24 C25 C26 117.8(4) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C22 C26 C25 117.7(3) . . ?
C22 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C2 177.5(3) . . . . ?
C13 N1 C1 C2 -6.6(5) . . . . ?
C12 N1 C1 C6 0.4(3) . . . . ?
C13 N1 C1 C6 176.3(3) . . . . ?
N1 C1 C2 C3 -176.8(3) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4 C5 C6 C7 177.8(4) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
N1 C1 C6 C5 177.6(3) . . . . ?
C2 C1 C6 C7 -178.3(3) . . . . ?
N1 C1 C6 C7 -0.9(3) . . . . ?
C5 C6 C7 C8 3.6(6) . . . . ?
C1 C6 C7 C8 -178.2(3) . . . . ?
C5 C6 C7 C12 -177.1(3) . . . . ?
C1 C6 C7 C12 1.0(3) . . . . ?
C12 C7 C8 C9 -0.3(5) . . . . ?
C6 C7 C8 C9 178.9(4) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C9 C10 C11 C12 -1.1(6) . . . . ?
C1 N1 C12 C7 0.2(3) . . . . ?
C13 N1 C12 C7 -175.6(3) . . . . ?
C1 N1 C12 C11 179.5(3) . . . . ?
C13 N1 C12 C11 3.6(5) . . . . ?
C8 C7 C12 N1 178.6(3) . . . . ?
C6 C7 C12 N1 -0.8(3) . . . . ?
C8 C7 C12 C11 -0.8(5) . . . . ?
C6 C7 C12 C11 179.9(3) . . . . ?
C10 C11 C12 N1 -177.7(3) . . . . ?
C10 C11 C12 C7 1.4(5) . . . . ?
C12 N1 C13 C18 -53.9(5) . . . . ?
C1 N1 C13 C18 130.8(4) . . . . ?
C12 N1 C13 C14 124.7(4) . . . . ?
C1 N1 C13 C14 -50.5(4) . . . . ?
C18 C13 C14 C15 -0.6(5) . . . . ?
N1 C13 C14 C15 -179.2(3) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C17 1.1(6) . . . . ?
C14 C15 C16 C19 177.4(4) . . . . ?
C15 C16 C17 C18 -1.6(6) . . . . ?
C19 C16 C17 C18 -178.2(3) . . . . ?
C14 C13 C18 C17 0.1(5) . . . . ?
N1 C13 C18 C17 178.7(3) . . . . ?
C16 C17 C18 C13 1.0(5) . . . . ?
C15 C16 C19 C20 19.1(7) . . . . ?
C17 C16 C19 C20 -164.5(4) . . . . ?
C16 C19 C20 C21 2.9(6) . . . . ?
C16 C19 C20 C22 -177.3(4) . . . . ?
C19 C20 C22 C23 -172.8(4) . . . . ?
C21 C20 C22 C23 7.0(5) . . . . ?
C19 C20 C22 C26 8.3(5) . . . . ?
C21 C20 C22 C26 -171.9(3) . . . . ?
C24 N3 C23 C22 0.3(5) . . . . ?
C26 C22 C23 N3 -0.4(5) . . . . ?
C20 C22 C23 N3 -179.3(3) . . . . ?
C23 N3 C24 C25 -0.2(6) . . . . ?
N3 C24 C25 C26 0.2(5) . . . . ?
C23 C22 C26 C25 0.3(5) . . . . ?
C20 C22 C26 C25 179.3(3) . . . . ?
C24 C25 C26 C22 -0.2(5) . . . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.195
_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_SPA489
_database_code_depnum_ccdc_archive 'CCDC 2027370'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
(Z)-3-(4-(9H-carbazol-9-yl)phenyl)-2-(pyridine-4-yl)acrylonitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C26 H17 N3)'
_chemical_formula_sum            'C52 H34 N6'
_chemical_formula_weight         742.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0011 '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 0.0040 0.0024 '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                   17.595(4)
_cell_length_b                   7.8670(16)
_cell_length_c                   27.780(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.57(3)
_cell_angle_gamma                90
_cell_volume                     3753.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    92682
_cell_measurement_theta_min      0.350
_cell_measurement_theta_max      33.679

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.009
_exptl_absorpt_coefficient_mu    0.058
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.746
_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     0.610
_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            37387
_diffrn_reflns_av_unetI/netI     0.1398
_diffrn_reflns_av_R_equivalents  0.1493
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.289
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        21.469
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10399
_reflns_number_gt                3546
_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)+(0.0609P)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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0095(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10399
_refine_ls_number_parameters     524
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   0.791
_refine_ls_restrained_S_all      0.813
_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
N1A N 0.62954(10) 0.7376(2) 0.48101(6) 0.0517(5) Uani 1 1 d . . . . .
N2A N 0.23122(12) 0.6471(3) 0.38483(8) 0.0746(6) Uani 1 1 d . . . . .
C1A C 0.65677(14) 0.6743(3) 0.44031(8) 0.0542(6) Uani 1 1 d . . . . .
C2A C 0.61588(15) 0.6117(3) 0.39539(9) 0.0622(6) Uani 1 1 d . . . . .
H2A H 0.561152 0.610142 0.387367 0.075 Uiso 1 1 calc R U . . .
C3A C 0.65890(18) 0.5521(3) 0.36315(10) 0.0725(7) Uani 1 1 d . . . . .
H3A H 0.632491 0.509277 0.332465 0.087 Uiso 1 1 calc R U . . .
N3A N 0.03258(14) 0.7479(3) 0.52535(9) 0.0927(8) Uani 1 1 d . . . . .
C4A C 0.73957(18) 0.5526(3) 0.37401(11) 0.0787(8) Uani 1 1 d . . . . .
H4A H 0.766884 0.508886 0.351190 0.094 Uiso 1 1 calc R U . . .
C5A C 0.77969(16) 0.6175(3) 0.41850(11) 0.0754(8) Uani 1 1 d . . . . .
H5A H 0.834409 0.620351 0.425974 0.090 Uiso 1 1 calc R U . . .
C6A C 0.73826(14) 0.6785(3) 0.45204(9) 0.0581(6) Uani 1 1 d . . . . .
C7A C 0.76223(14) 0.7466(3) 0.50130(9) 0.0577(6) Uani 1 1 d . . . . .
C8A C 0.83536(15) 0.7818(3) 0.53147(11) 0.0755(8) Uani 1 1 d . . . . .
H8A H 0.881341 0.758118 0.520720 0.091 Uiso 1 1 calc R U . . .
C9A C 0.83817(17) 0.8519(4) 0.57729(11) 0.0814(9) Uani 1 1 d . . . . .
H9A H 0.886758 0.875013 0.598138 0.098 Uiso 1 1 calc R U . . .
C10A C 0.77083(16) 0.8889(3) 0.59310(9) 0.0722(8) Uani 1 1 d . . . . .
H10A H 0.774556 0.938062 0.624366 0.087 Uiso 1 1 calc R U . . .
C11A C 0.69830(14) 0.8554(3) 0.56410(8) 0.0605(6) Uani 1 1 d . . . . .
H11A H 0.652670 0.881788 0.574927 0.073 Uiso 1 1 calc R U . . .
C12A C 0.69496(13) 0.7809(3) 0.51811(8) 0.0541(6) Uani 1 1 d . . . . .
C13A C 0.55190(13) 0.7376(3) 0.48671(8) 0.0481(5) Uani 1 1 d . . . . .
C14A C 0.49072(13) 0.7829(3) 0.44772(8) 0.0525(6) Uani 1 1 d . . . . .
H14A H 0.501476 0.817523 0.417510 0.063 Uiso 1 1 calc R U . . .
C15A C 0.41472(13) 0.7772(3) 0.45314(7) 0.0515(6) Uani 1 1 d . . . . .
H15A H 0.374171 0.803812 0.426101 0.062 Uiso 1 1 calc R U . . .
C16A C 0.39690(13) 0.7327(3) 0.49814(8) 0.0494(6) Uani 1 1 d . . . . .
C17A C 0.45911(13) 0.6933(3) 0.53709(7) 0.0519(6) Uani 1 1 d . . . . .
H17A H 0.449068 0.668202 0.568200 0.062 Uiso 1 1 calc R U . . .
C18A C 0.53418(13) 0.6903(3) 0.53120(8) 0.0514(6) Uani 1 1 d . . . . .
H18A H 0.574331 0.655839 0.557556 0.062 Uiso 1 1 calc R U . . .
C19A C 0.31901(13) 0.7325(3) 0.50796(8) 0.0515(6) Uani 1 1 d . . . . .
H19A H 0.317620 0.743824 0.541446 0.062 Uiso 1 1 calc R U . . .
C20A C 0.24831(13) 0.7188(3) 0.47723(7) 0.0505(6) Uani 1 1 d . . . . .
C21A C 0.24116(13) 0.6804(3) 0.42580(9) 0.0568(6) Uani 1 1 d . . . . .
C22A C 0.17397(13) 0.7300(3) 0.49346(8) 0.0504(6) Uani 1 1 d . . . . .
C23A C 0.10415(15) 0.6936(4) 0.46279(10) 0.0877(9) Uani 1 1 d . . . . .
H23A H 0.102154 0.661157 0.429975 0.105 Uiso 1 1 calc R U . . .
C24A C 0.03676(18) 0.7045(5) 0.47998(12) 0.1094(11) Uani 1 1 d . U . . .
H24A H -0.010201 0.679026 0.457691 0.131 Uiso 1 1 calc R U . . .
C25B C 0.53136(17) 0.9070(3) 0.15860(10) 0.0757(8) Uani 1 1 d . . . . .
H25 H 0.531276 0.951593 0.127195 0.091 Uiso 1 1 calc R U . . .
C25A C 0.10067(17) 0.7804(4) 0.55495(11) 0.0804(8) Uani 1 1 d . . . . .
H25A H 0.101146 0.808826 0.587888 0.096 Uiso 1 1 calc R U . . .
C26A C 0.17040(15) 0.7757(3) 0.54090(9) 0.0696(7) Uani 1 1 d . . . . .
H26A H 0.216396 0.803738 0.563775 0.084 Uiso 1 1 calc R U . . .
N1B N 0.00606(10) 0.7846(2) 0.23604(6) 0.0525(5) Uani 1 1 d . . . . .
N2B N 0.40585(13) 0.8280(4) 0.33241(8) 0.1019(9) Uani 1 1 d . U . . .
C1B C -0.02327(13) 0.8243(3) 0.27761(8) 0.0537(6) Uani 1 1 d . . . . .
C2B C 0.01355(14) 0.9048(3) 0.32135(8) 0.0602(6) Uani 1 1 d . . . . .
H2B H 0.065474 0.941815 0.326317 0.072 Uiso 1 1 calc R U . . .
C3B C -0.02897(15) 0.9275(3) 0.35667(9) 0.0677(7) Uani 1 1 d . . . . .
H3B H -0.004961 0.978082 0.386807 0.081 Uiso 1 1 calc R U . . .
N3B N 0.59873(13) 0.8481(3) 0.18511(10) 0.0826(7) Uani 1 1 d . . . . .
C4B C -0.10615(14) 0.8784(3) 0.34943(10) 0.0701(7) Uani 1 1 d . . . . .
H4B H -0.133613 0.896698 0.374458 0.084 Uiso 1 1 calc R U . . .
C5B C -0.14304(14) 0.8031(3) 0.30587(10) 0.0648(7) Uani 1 1 d . . . . .
H5B H -0.195615 0.770766 0.300805 0.078 Uiso 1 1 calc R U . . .
C6B C -0.10106(13) 0.7754(3) 0.26935(9) 0.0540(6) Uani 1 1 d . . . . .
C7B C -0.12079(13) 0.6969(3) 0.22156(8) 0.0533(6) Uani 1 1 d . . . . .
C8B C -0.18773(14) 0.6179(3) 0.19471(9) 0.0658(7) Uani 1 1 d . . . . .
H8B H -0.233455 0.614172 0.206972 0.079 Uiso 1 1 calc R U . . .
C9B C -0.18551(15) 0.5452(3) 0.14983(9) 0.0676(7) Uani 1 1 d . . . . .
H9B H -0.230211 0.491422 0.131463 0.081 Uiso 1 1 calc R U . . .
C10B C -0.11874(15) 0.5504(3) 0.13148(9) 0.0622(7) Uani 1 1 d . . . . .
H10B H -0.119007 0.499546 0.100821 0.075 Uiso 1 1 calc R U . . .
C11B C -0.05132(13) 0.6282(3) 0.15695(8) 0.0577(6) Uani 1 1 d . . . . .
H11B H -0.005958 0.631350 0.144281 0.069 Uiso 1 1 calc R U . . .
C12B C -0.05380(13) 0.7016(3) 0.20214(8) 0.0510(6) Uani 1 1 d . . . . .
C13B C 0.08348(12) 0.8047(3) 0.23066(8) 0.0501(6) Uani 1 1 d . . . . .
C14B C 0.14576(13) 0.7620(3) 0.26883(8) 0.0517(6) Uani 1 1 d . . . . .
H14B H 0.136275 0.723973 0.299062 0.062 Uiso 1 1 calc R U . . .
C15B C 0.22084(13) 0.7746(3) 0.26286(8) 0.0522(6) Uani 1 1 d . . . . .
H15B H 0.262051 0.745995 0.289280 0.063 Uiso 1 1 calc R U . . .
C16B C 0.23757(13) 0.8291(3) 0.21843(7) 0.0506(6) Uani 1 1 d . . . . .
C17B C 0.17400(13) 0.8735(3) 0.18041(8) 0.0560(6) Uani 1 1 d . . . . .
H17B H 0.183177 0.910019 0.149961 0.067 Uiso 1 1 calc R U . . .
C18B C 0.09886(13) 0.8649(3) 0.18665(8) 0.0564(6) Uani 1 1 d . . . . .
H18B H 0.057567 0.899847 0.161075 0.068 Uiso 1 1 calc R U . . .
C19B C 0.31494(13) 0.8377(3) 0.20772(8) 0.0538(6) Uani 1 1 d . . . . .
H19B H 0.315221 0.846557 0.174014 0.065 Uiso 1 1 calc R U . . .
C20B C 0.38613(13) 0.8351(3) 0.23788(8) 0.0514(6) Uani 1 1 d . . . . .
C21B C 0.39547(14) 0.8295(3) 0.29031(10) 0.0677(7) Uani 1 1 d . . . . .
C22B C 0.45924(13) 0.8433(3) 0.22003(8) 0.0550(6) Uani 1 1 d . . . . .
C23B C 0.52907(14) 0.7856(3) 0.24858(9) 0.0655(7) Uani 1 1 d . . . . .
H23B H 0.531363 0.743731 0.280549 0.079 Uiso 1 1 calc R U . . .
C24B C 0.59529(16) 0.7905(4) 0.22947(12) 0.0792(8) Uani 1 1 d . . . . .
H24B H 0.641710 0.749519 0.249558 0.095 Uiso 1 1 calc R U . . .
C26B C 0.46216(14) 0.9072(3) 0.17385(9) 0.0641(7) Uani 1 1 d . . . . .
H26 H 0.416875 0.950519 0.153085 0.077 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
N1A C13A 1.409(3) . ?
N1A C12A 1.409(3) . ?
N1A C1A 1.411(3) . ?
N2A C21A 1.144(3) . ?
C1A C2A 1.388(3) . ?
C1A C6A 1.400(3) . ?
C2A C3A 1.375(3) . ?
C2A H2A 0.9400 . ?
C3A C4A 1.385(4) . ?
C3A H3A 0.9400 . ?
N3A C25A 1.322(3) . ?
N3A C24A 1.323(4) . ?
C4A C5A 1.381(4) . ?
C4A H4A 0.9400 . ?
C5A C6A 1.388(3) . ?
C5A H5A 0.9400 . ?
C6A C7A 1.445(3) . ?
C7A C12A 1.390(3) . ?
C7A C8A 1.402(3) . ?
C8A C9A 1.378(4) . ?
C8A H8A 0.9400 . ?
C9A C10A 1.381(4) . ?
C9A H9A 0.9400 . ?
C10A C11A 1.378(3) . ?
C10A H10A 0.9400 . ?
C11A C12A 1.395(3) . ?
C11A H11A 0.9400 . ?
C13A C18A 1.389(3) . ?
C13A C14A 1.397(3) . ?
C14A C15A 1.379(3) . ?
C14A H14A 0.9400 . ?
C15A C16A 1.398(3) . ?
C15A H15A 0.9400 . ?
C16A C17A 1.396(3) . ?
C16A C19A 1.455(3) . ?
C17A C18A 1.366(3) . ?
C17A H17A 0.9400 . ?
C18A H18A 0.9400 . ?
C19A C20A 1.351(3) . ?
C19A H19A 0.9400 . ?
C20A C21A 1.439(3) . ?
C20A C22A 1.476(3) . ?
C22A C23A 1.364(3) . ?
C22A C26A 1.380(3) . ?
C23A C24A 1.374(4) . ?
C23A H23A 0.9400 . ?
C24A H24A 0.9400 . ?
C25B N3B 1.335(3) . ?
C25B C26B 1.374(3) . ?
C25B H25 0.9400 . ?
C25A C26A 1.367(3) . ?
C25A H25A 0.9400 . ?
C26A H26A 0.9400 . ?
N1B C1B 1.399(3) . ?
N1B C12B 1.411(3) . ?
N1B C13B 1.411(3) . ?
N2B C21B 1.144(3) . ?
C1B C6B 1.392(3) . ?
C1B C2B 1.398(3) . ?
C2B C3B 1.369(3) . ?
C2B H2B 0.9400 . ?
C3B C4B 1.384(3) . ?
C3B H3B 0.9400 . ?
N3B C24B 1.327(3) . ?
C4B C5B 1.377(3) . ?
C4B H4B 0.9400 . ?
C5B C6B 1.396(3) . ?
C5B H5B 0.9400 . ?
C6B C7B 1.437(3) . ?
C7B C8B 1.396(3) . ?
C7B C12B 1.399(3) . ?
C8B C9B 1.380(3) . ?
C8B H8B 0.9400 . ?
C9B C10B 1.379(3) . ?
C9B H9B 0.9400 . ?
C10B C11B 1.385(3) . ?
C10B H10B 0.9400 . ?
C11B C12B 1.391(3) . ?
C11B H11B 0.9400 . ?
C13B C14B 1.390(3) . ?
C13B C18B 1.391(3) . ?
C14B C15B 1.370(3) . ?
C14B H14B 0.9400 . ?
C15B C16B 1.397(3) . ?
C15B H15B 0.9400 . ?
C16B C17B 1.405(3) . ?
C16B C19B 1.457(3) . ?
C17B C18B 1.372(3) . ?
C17B H17B 0.9400 . ?
C18B H18B 0.9400 . ?
C19B C20B 1.347(3) . ?
C19B H19B 0.9400 . ?
C20B C21B 1.431(3) . ?
C20B C22B 1.477(3) . ?
C22B C23B 1.386(3) . ?
C22B C26B 1.389(3) . ?
C23B C24B 1.382(4) . ?
C23B H23B 0.9400 . ?
C24B H24B 0.9400 . ?
C26B 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
C13A N1A C12A 125.12(19) . . ?
C13A N1A C1A 126.62(18) . . ?
C12A N1A C1A 107.79(19) . . ?
C2A C1A C6A 121.5(2) . . ?
C2A C1A N1A 130.2(2) . . ?
C6A C1A N1A 108.3(2) . . ?
C3A C2A C1A 117.1(2) . . ?
C3A C2A H2A 121.5 . . ?
C1A C2A H2A 121.5 . . ?
C2A C3A C4A 122.7(3) . . ?
C2A C3A H3A 118.6 . . ?
C4A C3A H3A 118.6 . . ?
C25A N3A C24A 114.3(3) . . ?
C5A C4A C3A 119.7(3) . . ?
C5A C4A H4A 120.1 . . ?
C3A C4A H4A 120.1 . . ?
C4A C5A C6A 119.2(3) . . ?
C4A C5A H5A 120.4 . . ?
C6A C5A H5A 120.4 . . ?
C5A C6A C1A 119.8(2) . . ?
C5A C6A C7A 132.6(2) . . ?
C1A C6A C7A 107.6(2) . . ?
C12A C7A C8A 119.9(2) . . ?
C12A C7A C6A 107.2(2) . . ?
C8A C7A C6A 132.9(3) . . ?
C9A C8A C7A 118.3(3) . . ?
C9A C8A H8A 120.8 . . ?
C7A C8A H8A 120.8 . . ?
C8A C9A C10A 121.1(3) . . ?
C8A C9A H9A 119.4 . . ?
C10A C9A H9A 119.4 . . ?
C11A C10A C9A 121.5(3) . . ?
C11A C10A H10A 119.2 . . ?
C9A C10A H10A 119.2 . . ?
C10A C11A C12A 117.7(2) . . ?
C10A C11A H11A 121.2 . . ?
C12A C11A H11A 121.2 . . ?
C7A C12A C11A 121.3(2) . . ?
C7A C12A N1A 109.1(2) . . ?
C11A C12A N1A 129.5(2) . . ?
C18A C13A C14A 118.3(2) . . ?
C18A C13A N1A 120.72(19) . . ?
C14A C13A N1A 121.0(2) . . ?
C15A C14A C13A 120.6(2) . . ?
C15A C14A H14A 119.7 . . ?
C13A C14A H14A 119.7 . . ?
C14A C15A C16A 121.2(2) . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A H15A 119.4 . . ?
C17A C16A C15A 117.3(2) . . ?
C17A C16A C19A 117.8(2) . . ?
C15A C16A C19A 124.89(19) . . ?
C18A C17A C16A 121.8(2) . . ?
C18A C17A H17A 119.1 . . ?
C16A C17A H17A 119.1 . . ?
C17A C18A C13A 120.8(2) . . ?
C17A C18A H18A 119.6 . . ?
C13A C18A H18A 119.6 . . ?
C20A C19A C16A 131.1(2) . . ?
C20A C19A H19A 114.5 . . ?
C16A C19A H19A 114.5 . . ?
C19A C20A C21A 120.9(2) . . ?
C19A C20A C22A 123.9(2) . . ?
C21A C20A C22A 115.10(19) . . ?
N2A C21A C20A 176.1(3) . . ?
C23A C22A C26A 115.4(2) . . ?
C23A C22A C20A 122.3(2) . . ?
C26A C22A C20A 122.3(2) . . ?
C22A C23A C24A 119.8(3) . . ?
C22A C23A H23A 120.1 . . ?
C24A C23A H23A 120.1 . . ?
N3A C24A C23A 125.3(3) . . ?
N3A C24A H24A 117.3 . . ?
C23A C24A H24A 117.3 . . ?
N3B C25B C26B 124.8(3) . . ?
N3B C25B H25 117.6 . . ?
C26B C25B H25 117.6 . . ?
N3A C25A C26A 124.4(3) . . ?
N3A C25A H25A 117.8 . . ?
C26A C25A H25A 117.8 . . ?
C25A C26A C22A 120.7(2) . . ?
C25A C26A H26A 119.7 . . ?
C22A C26A H26A 119.7 . . ?
C1B N1B C12B 107.36(19) . . ?
C1B N1B C13B 126.90(18) . . ?
C12B N1B C13B 125.36(19) . . ?
C6B C1B C2B 121.4(2) . . ?
C6B C1B N1B 109.2(2) . . ?
C2B C1B N1B 129.4(2) . . ?
C3B C2B C1B 117.4(2) . . ?
C3B C2B H2B 121.3 . . ?
C1B C2B H2B 121.3 . . ?
C2B C3B C4B 122.1(2) . . ?
C2B C3B H3B 118.9 . . ?
C4B C3B H3B 118.9 . . ?
C24B N3B C25B 114.6(2) . . ?
C5B C4B C3B 120.5(2) . . ?
C5B C4B H4B 119.7 . . ?
C3B C4B H4B 119.7 . . ?
C4B C5B C6B 118.9(2) . . ?
C4B C5B H5B 120.6 . . ?
C6B C5B H5B 120.6 . . ?
C1B C6B C5B 119.6(2) . . ?
C1B C6B C7B 107.6(2) . . ?
C5B C6B C7B 132.8(2) . . ?
C8B C7B C12B 119.3(2) . . ?
C8B C7B C6B 133.7(2) . . ?
C12B C7B C6B 106.9(2) . . ?
C9B C8B C7B 118.7(2) . . ?
C9B C8B H8B 120.6 . . ?
C7B C8B H8B 120.6 . . ?
C10B C9B C8B 121.1(2) . . ?
C10B C9B H9B 119.5 . . ?
C8B C9B H9B 119.5 . . ?
C9B C10B C11B 121.9(2) . . ?
C9B C10B H10B 119.1 . . ?
C11B C10B H10B 119.1 . . ?
C10B C11B C12B 116.9(2) . . ?
C10B C11B H11B 121.5 . . ?
C12B C11B H11B 121.5 . . ?
C11B C12B C7B 122.1(2) . . ?
C11B C12B N1B 129.0(2) . . ?
C7B C12B N1B 108.9(2) . . ?
C14B C13B C18B 118.7(2) . . ?
C14B C13B N1B 120.7(2) . . ?
C18B C13B N1B 120.53(19) . . ?
C15B C14B C13B 120.7(2) . . ?
C15B C14B H14B 119.6 . . ?
C13B C14B H14B 119.6 . . ?
C14B C15B C16B 121.6(2) . . ?
C14B C15B H15B 119.2 . . ?
C16B C15B H15B 119.2 . . ?
C15B C16B C17B 117.0(2) . . ?
C15B C16B C19B 125.5(2) . . ?
C17B C16B C19B 117.5(2) . . ?
C18B C17B C16B 121.6(2) . . ?
C18B C17B H17B 119.2 . . ?
C16B C17B H17B 119.2 . . ?
C17B C18B C13B 120.3(2) . . ?
C17B C18B H18B 119.8 . . ?
C13B C18B H18B 119.8 . . ?
C20B C19B C16B 131.0(2) . . ?
C20B C19B H19B 114.5 . . ?
C16B C19B H19B 114.5 . . ?
C19B C20B C21B 121.3(2) . . ?
C19B C20B C22B 123.4(2) . . ?
C21B C20B C22B 115.32(19) . . ?
N2B C21B C20B 177.2(3) . . ?
C23B C22B C26B 116.1(2) . . ?
C23B C22B C20B 121.5(2) . . ?
C26B C22B C20B 122.4(2) . . ?
C24B C23B C22B 119.2(3) . . ?
C24B C23B H23B 120.4 . . ?
C22B C23B H23B 120.4 . . ?
N3B C24B C23B 125.4(3) . . ?
N3B C24B H24B 117.3 . . ?
C23B C24B H24B 117.3 . . ?
C25B C26B C22B 119.9(2) . . ?
C25B C26B H26 120.1 . . ?
C22B C26B H26 120.1 . . ?

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 C2A 6.1(4) . . . . ?
C12A N1A C1A C2A 178.4(2) . . . . ?
C13A N1A C1A C6A -172.39(19) . . . . ?
C12A N1A C1A C6A -0.1(2) . . . . ?
C6A C1A C2A C3A 0.7(3) . . . . ?
N1A C1A C2A C3A -177.5(2) . . . . ?
C1A C2A C3A C4A 0.1(4) . . . . ?
C2A C3A C4A C5A -1.1(4) . . . . ?
C3A C4A C5A C6A 1.2(4) . . . . ?
C4A C5A C6A C1A -0.4(4) . . . . ?
C4A C5A C6A C7A 177.2(2) . . . . ?
C2A C1A C6A C5A -0.6(3) . . . . ?
N1A C1A C6A C5A 178.0(2) . . . . ?
C2A C1A C6A C7A -178.8(2) . . . . ?
N1A C1A C6A C7A -0.2(2) . . . . ?
C5A C6A C7A C12A -177.5(2) . . . . ?
C1A C6A C7A C12A 0.3(2) . . . . ?
C5A C6A C7A C8A 3.3(5) . . . . ?
C1A C6A C7A C8A -178.9(2) . . . . ?
C12A C7A C8A C9A -0.7(3) . . . . ?
C6A C7A C8A C9A 178.4(2) . . . . ?
C7A C8A C9A C10A -0.8(4) . . . . ?
C8A C9A C10A C11A 0.8(4) . . . . ?
C9A C10A C11A C12A 0.6(4) . . . . ?
C8A C7A C12A C11A 2.2(3) . . . . ?
C6A C7A C12A C11A -177.2(2) . . . . ?
C8A C7A C12A N1A 178.97(19) . . . . ?
C6A C7A C12A N1A -0.4(2) . . . . ?
C10A C11A C12A C7A -2.1(3) . . . . ?
C10A C11A C12A N1A -178.2(2) . . . . ?
C13A N1A C12A C7A 172.74(19) . . . . ?
C1A N1A C12A C7A 0.3(2) . . . . ?
C13A N1A C12A C11A -10.8(4) . . . . ?
C1A N1A C12A C11A 176.7(2) . . . . ?
C12A N1A C13A C18A -35.3(3) . . . . ?
C1A N1A C13A C18A 135.8(2) . . . . ?
C12A N1A C13A C14A 145.5(2) . . . . ?
C1A N1A C13A C14A -43.4(3) . . . . ?
C18A C13A C14A C15A -1.3(3) . . . . ?
N1A C13A C14A C15A 177.9(2) . . . . ?
C13A C14A C15A C16A 2.5(3) . . . . ?
C14A C15A C16A C17A -0.4(3) . . . . ?
C14A C15A C16A C19A 176.4(2) . . . . ?
C15A C16A C17A C18A -3.0(3) . . . . ?
C19A C16A C17A C18A 179.9(2) . . . . ?
C16A C17A C18A C13A 4.3(3) . . . . ?
C14A C13A C18A C17A -2.1(3) . . . . ?
N1A C13A C18A C17A 178.7(2) . . . . ?
C17A C16A C19A C20A -159.4(2) . . . . ?
C15A C16A C19A C20A 23.8(4) . . . . ?
C16A C19A C20A C21A 7.5(4) . . . . ?
C16A C19A C20A C22A -176.7(2) . . . . ?
C19A C20A C22A C23A -171.2(2) . . . . ?
C21A C20A C22A C23A 4.9(3) . . . . ?
C19A C20A C22A C26A 7.9(3) . . . . ?
C21A C20A C22A C26A -176.1(2) . . . . ?
C26A C22A C23A C24A 0.2(4) . . . . ?
C20A C22A C23A C24A 179.3(3) . . . . ?
C25A N3A C24A C23A -0.6(5) . . . . ?
C22A C23A C24A N3A -0.4(5) . . . . ?
C24A N3A C25A C26A 1.7(5) . . . . ?
N3A C25A C26A C22A -1.9(5) . . . . ?
C23A C22A C26A C25A 0.8(4) . . . . ?
C20A C22A C26A C25A -178.3(2) . . . . ?
C12B N1B C1B C6B -2.9(2) . . . . ?
C13B N1B C1B C6B -176.07(19) . . . . ?
C12B N1B C1B C2B 179.2(2) . . . . ?
C13B N1B C1B C2B 6.0(4) . . . . ?
C6B C1B C2B C3B 2.6(3) . . . . ?
N1B C1B C2B C3B -179.7(2) . . . . ?
C1B C2B C3B C4B -2.0(4) . . . . ?
C26B C25B N3B C24B -1.4(4) . . . . ?
C2B C3B C4B C5B 0.4(4) . . . . ?
C3B C4B C5B C6B 0.7(4) . . . . ?
C2B C1B C6B C5B -1.6(3) . . . . ?
N1B C1B C6B C5B -179.77(19) . . . . ?
C2B C1B C6B C7B -179.88(19) . . . . ?
N1B C1B C6B C7B 2.0(2) . . . . ?
C4B C5B C6B C1B 0.0(3) . . . . ?
C4B C5B C6B C7B 177.7(2) . . . . ?
C1B C6B C7B C8B 176.7(2) . . . . ?
C5B C6B C7B C8B -1.3(4) . . . . ?
C1B C6B C7B C12B -0.3(2) . . . . ?
C5B C6B C7B C12B -178.2(2) . . . . ?
C12B C7B C8B C9B 0.5(3) . . . . ?
C6B C7B C8B C9B -176.1(2) . . . . ?
C7B C8B C9B C10B -0.2(3) . . . . ?
C8B C9B C10B C11B -0.1(4) . . . . ?
C9B C10B C11B C12B 0.0(3) . . . . ?
C10B C11B C12B C7B 0.4(3) . . . . ?
C10B C11B C12B N1B 178.3(2) . . . . ?
C8B C7B C12B C11B -0.7(3) . . . . ?
C6B C7B C12B C11B 176.78(19) . . . . ?
C8B C7B C12B N1B -178.95(18) . . . . ?
C6B C7B C12B N1B -1.5(2) . . . . ?
C1B N1B C12B C11B -175.4(2) . . . . ?
C13B N1B C12B C11B -2.1(3) . . . . ?
C1B N1B C12B C7B 2.7(2) . . . . ?
C13B N1B C12B C7B 176.01(19) . . . . ?
C1B N1B C13B C14B 41.9(3) . . . . ?
C12B N1B C13B C14B -130.1(2) . . . . ?
C1B N1B C13B C18B -139.2(2) . . . . ?
C12B N1B C13B C18B 48.8(3) . . . . ?
C18B C13B C14B C15B -1.7(3) . . . . ?
N1B C13B C14B C15B 177.2(2) . . . . ?
C13B C14B C15B C16B -0.5(3) . . . . ?
C14B C15B C16B C17B 1.2(3) . . . . ?
C14B C15B C16B C19B -176.4(2) . . . . ?
C15B C16B C17B C18B 0.4(3) . . . . ?
C19B C16B C17B C18B 178.2(2) . . . . ?
C16B C17B C18B C13B -2.6(3) . . . . ?
C14B C13B C18B C17B 3.2(3) . . . . ?
N1B C13B C18B C17B -175.6(2) . . . . ?
C15B C16B C19B C20B -16.7(4) . . . . ?
C17B C16B C19B C20B 165.7(2) . . . . ?
C16B C19B C20B C21B -2.7(4) . . . . ?
C16B C19B C20B C22B 179.3(2) . . . . ?
C19B C20B C22B C23B -158.4(2) . . . . ?
C21B C20B C22B C23B 23.5(3) . . . . ?
C19B C20B C22B C26B 20.9(3) . . . . ?
C21B C20B C22B C26B -157.1(2) . . . . ?
C26B C22B C23B C24B -1.7(3) . . . . ?
C20B C22B C23B C24B 177.7(2) . . . . ?
C25B N3B C24B C23B 1.0(4) . . . . ?
C22B C23B C24B N3B 0.6(4) . . . . ?
N3B C25B C26B C22B 0.2(4) . . . . ?
C23B C22B C26B C25B 1.4(3) . . . . ?
C20B C22B C26B C25B -178.0(2) . . . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.200
_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_SPA562
_database_code_depnum_ccdc_archive 'CCDC 2027367'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
(Z)-3-(4-(9H-carbazol-9-yl)phenyl)-2-(pyridine-2-yl)acrylonitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H17 N3'
_chemical_formula_sum            'C26 H17 N3'
_chemical_formula_weight         371.42

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'

_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                   14.955(3)
_cell_length_b                   17.421(4)
_cell_length_c                   7.1320(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.38(3)
_cell_angle_gamma                90
_cell_volume                     1849.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    47201
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.961
_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            17419
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.212
_diffrn_reflns_theta_max         25.497
_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             4953
_reflns_number_gt                3734
_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)+(0.0870P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4953
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
N1 N 0.36482(7) 0.37406(6) 0.73682(15) 0.0253(2) Uani 1 1 d . . . . .
N2 N -0.03579(8) 0.59403(7) 0.60254(19) 0.0396(3) Uani 1 1 d . . . . .
N3 N 0.14563(8) 0.81490(6) 0.72362(16) 0.0326(3) Uani 1 1 d . . . . .
C1 C 0.33341(9) 0.29825(7) 0.73598(17) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.24775(9) 0.27069(8) 0.75857(18) 0.0304(3) Uani 1 1 d . . . . .
H2 H 0.200092 0.304313 0.776195 0.036 Uiso 1 1 calc R U . . .
C3 C 0.23529(10) 0.19195(8) 0.75413(19) 0.0361(3) Uani 1 1 d . . . . .
H3 H 0.177841 0.171962 0.767430 0.043 Uiso 1 1 calc R U . . .
C4 C 0.30585(11) 0.14148(8) 0.7304(2) 0.0402(4) Uani 1 1 d . . . . .
H4 H 0.295314 0.088276 0.728047 0.048 Uiso 1 1 calc R U . . .
C5 C 0.39101(11) 0.16907(8) 0.7104(2) 0.0359(3) Uani 1 1 d . . . . .
H5 H 0.438614 0.135028 0.695686 0.043 Uiso 1 1 calc R U . . .
C6 C 0.40535(8) 0.24832(8) 0.71229(17) 0.0277(3) Uani 1 1 d . . . . .
C7 C 0.48290(9) 0.29515(7) 0.69223(18) 0.0284(3) Uani 1 1 d . . . . .
C8 C 0.57082(9) 0.27895(9) 0.6542(2) 0.0389(3) Uani 1 1 d . . . . .
H8 H 0.590140 0.227777 0.646956 0.047 Uiso 1 1 calc R U . . .
C9 C 0.62911(10) 0.33829(10) 0.6273(2) 0.0437(4) Uani 1 1 d . . . . .
H9 H 0.688257 0.327466 0.601153 0.052 Uiso 1 1 calc R U . . .
C10 C 0.60105(9) 0.41405(9) 0.6384(2) 0.0399(3) Uani 1 1 d . . . . .
H10 H 0.641495 0.453784 0.617661 0.048 Uiso 1 1 calc R U . . .
C11 C 0.51472(9) 0.43246(8) 0.67957(19) 0.0321(3) Uani 1 1 d . . . . .
H11 H 0.496377 0.483833 0.688561 0.039 Uiso 1 1 calc R U . . .
C12 C 0.45633(8) 0.37227(7) 0.70700(17) 0.0258(3) Uani 1 1 d . . . . .
C13 C 0.31422(8) 0.44161(7) 0.75247(17) 0.0241(3) Uani 1 1 d . . . . .
C14 C 0.23030(8) 0.45046(7) 0.65001(17) 0.0257(3) Uani 1 1 d . . . . .
H14 H 0.205257 0.409555 0.576855 0.031 Uiso 1 1 calc R U . . .
C15 C 0.18423(8) 0.51880(7) 0.65583(18) 0.0262(3) Uani 1 1 d . . . . .
H15 H 0.127432 0.523465 0.588262 0.031 Uiso 1 1 calc R U . . .
C16 C 0.22028(8) 0.58149(7) 0.76034(17) 0.0245(3) Uani 1 1 d . . . . .
C17 C 0.30283(8) 0.57064(7) 0.86794(18) 0.0272(3) Uani 1 1 d . . . . .
H17 H 0.327654 0.611208 0.942560 0.033 Uiso 1 1 calc R U . . .
C18 C 0.34826(8) 0.50192(7) 0.86665(18) 0.0278(3) Uani 1 1 d . . . . .
H18 H 0.402471 0.495586 0.943047 0.033 Uiso 1 1 calc R U . . .
C19 C 0.18207(8) 0.65870(7) 0.75339(17) 0.0268(3) Uani 1 1 d . . . . .
H19 H 0.221847 0.697529 0.799706 0.032 Uiso 1 1 calc R U . . .
C20 C 0.09884(8) 0.68349(7) 0.69124(17) 0.0245(3) Uani 1 1 d . . . . .
C21 C 0.02574(8) 0.63228(7) 0.63959(18) 0.0270(3) Uani 1 1 d . . . . .
C22 C 0.07725(8) 0.76687(7) 0.67721(17) 0.0245(3) Uani 1 1 d . . . . .
C23 C -0.00873(9) 0.79277(8) 0.61528(19) 0.0312(3) Uani 1 1 d . . . . .
H23 H -0.055362 0.757835 0.581390 0.037 Uiso 1 1 calc R U . . .
C24 C -0.02382(11) 0.87137(8) 0.6049(2) 0.0378(3) Uani 1 1 d . . . . .
H24 H -0.081164 0.890481 0.564251 0.045 Uiso 1 1 calc R U . . .
C25 C 0.04576(11) 0.92086(8) 0.6544(2) 0.0392(3) Uani 1 1 d . . . . .
H25 H 0.036959 0.974279 0.650049 0.047 Uiso 1 1 calc R U . . .
C26 C 0.12910(11) 0.89013(8) 0.7110(2) 0.0372(3) Uani 1 1 d . . . . .
H26 H 0.176951 0.924158 0.742339 0.045 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
N1 C1 1.4017(16) . ?
N1 C12 1.4048(16) . ?
N1 C13 1.4093(15) . ?
N2 C21 1.1466(17) . ?
N3 C26 1.3351(17) . ?
N3 C22 1.3386(17) . ?
C1 C2 1.3914(18) . ?
C1 C6 1.4059(17) . ?
C2 C3 1.3843(19) . ?
C2 H2 0.9400 . ?
C3 C4 1.396(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.381(2) . ?
C4 H4 0.9400 . ?
C5 C6 1.3971(19) . ?
C5 H5 0.9400 . ?
C6 C7 1.4361(19) . ?
C7 C8 1.3960(19) . ?
C7 C12 1.4078(17) . ?
C8 C9 1.377(2) . ?
C8 H8 0.9400 . ?
C9 C10 1.390(2) . ?
C9 H9 0.9400 . ?
C10 C11 1.388(2) . ?
C10 H10 0.9400 . ?
C11 C12 1.3901(19) . ?
C11 H11 0.9400 . ?
C13 C18 1.3958(17) . ?
C13 C14 1.4002(17) . ?
C14 C15 1.3782(16) . ?
C14 H14 0.9400 . ?
C15 C16 1.4012(17) . ?
C15 H15 0.9400 . ?
C16 C17 1.4040(17) . ?
C16 C19 1.4605(17) . ?
C17 C18 1.3769(17) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.3523(18) . ?
C19 H19 0.9400 . ?
C20 C21 1.4322(18) . ?
C20 C22 1.4895(17) . ?
C22 C23 1.3948(18) . ?
C23 C24 1.3886(19) . ?
C23 H23 0.9400 . ?
C24 C25 1.372(2) . ?
C24 H24 0.9400 . ?
C25 C26 1.381(2) . ?
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
C1 N1 C12 108.02(10) . . ?
C1 N1 C13 127.22(10) . . ?
C12 N1 C13 124.65(10) . . ?
C26 N3 C22 117.68(12) . . ?
C2 C1 N1 129.53(12) . . ?
C2 C1 C6 121.58(12) . . ?
N1 C1 C6 108.87(11) . . ?
C3 C2 C1 117.56(13) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 121.69(14) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 120.54(14) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.02(13) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 119.60(13) . . ?
C5 C6 C7 133.24(12) . . ?
C1 C6 C7 107.15(12) . . ?
C8 C7 C12 119.02(13) . . ?
C8 C7 C6 133.53(13) . . ?
C12 C7 C6 107.36(11) . . ?
C9 C8 C7 119.69(14) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.43(13) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 121.56(14) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 117.68(13) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C11 C12 N1 129.66(11) . . ?
C11 C12 C7 121.59(12) . . ?
N1 C12 C7 108.56(11) . . ?
C18 C13 C14 118.79(11) . . ?
C18 C13 N1 120.37(11) . . ?
C14 C13 N1 120.81(11) . . ?
C15 C14 C13 120.36(11) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.39(11) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 117.42(11) . . ?
C15 C16 C19 124.75(11) . . ?
C17 C16 C19 117.63(11) . . ?
C18 C17 C16 121.50(11) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 120.34(11) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C16 130.57(12) . . ?
C20 C19 H19 114.7 . . ?
C16 C19 H19 114.7 . . ?
C19 C20 C21 122.84(12) . . ?
C19 C20 C22 121.37(11) . . ?
C21 C20 C22 115.77(11) . . ?
N2 C21 C20 176.28(14) . . ?
N3 C22 C23 122.43(12) . . ?
N3 C22 C20 115.93(11) . . ?
C23 C22 C20 121.62(11) . . ?
C24 C23 C22 118.44(13) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C25 C24 C23 119.36(14) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 118.26(13) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
N3 C26 C25 123.81(14) . . ?
N3 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?

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
C12 N1 C1 C2 -179.60(13) . . . . ?
C13 N1 C1 C2 -3.3(2) . . . . ?
C12 N1 C1 C6 2.02(13) . . . . ?
C13 N1 C1 C6 178.32(11) . . . . ?
N1 C1 C2 C3 -179.14(12) . . . . ?
C6 C1 C2 C3 -0.94(19) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C4 C5 C6 C1 0.52(19) . . . . ?
C4 C5 C6 C7 -178.72(14) . . . . ?
C2 C1 C6 C5 0.28(19) . . . . ?
N1 C1 C6 C5 178.82(11) . . . . ?
C2 C1 C6 C7 179.70(12) . . . . ?
N1 C1 C6 C7 -1.76(14) . . . . ?
C5 C6 C7 C8 3.8(3) . . . . ?
C1 C6 C7 C8 -175.46(15) . . . . ?
C5 C6 C7 C12 -179.86(14) . . . . ?
C1 C6 C7 C12 0.84(14) . . . . ?
C12 C7 C8 C9 -1.6(2) . . . . ?
C6 C7 C8 C9 174.37(14) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C8 C9 C10 C11 1.0(2) . . . . ?
C9 C10 C11 C12 -0.8(2) . . . . ?
C10 C11 C12 N1 -175.07(13) . . . . ?
C10 C11 C12 C7 -0.6(2) . . . . ?
C1 N1 C12 C11 173.59(13) . . . . ?
C13 N1 C12 C11 -2.8(2) . . . . ?
C1 N1 C12 C7 -1.48(14) . . . . ?
C13 N1 C12 C7 -177.90(11) . . . . ?
C8 C7 C12 C11 1.78(19) . . . . ?
C6 C7 C12 C11 -175.15(12) . . . . ?
C8 C7 C12 N1 177.32(12) . . . . ?
C6 C7 C12 N1 0.39(14) . . . . ?
C1 N1 C13 C18 137.89(13) . . . . ?
C12 N1 C13 C18 -46.39(17) . . . . ?
C1 N1 C13 C14 -43.99(18) . . . . ?
C12 N1 C13 C14 131.74(13) . . . . ?
C18 C13 C14 C15 2.81(18) . . . . ?
N1 C13 C14 C15 -175.34(11) . . . . ?
C13 C14 C15 C16 1.28(19) . . . . ?
C14 C15 C16 C17 -3.66(18) . . . . ?
C14 C15 C16 C19 171.06(12) . . . . ?
C15 C16 C17 C18 2.00(19) . . . . ?
C19 C16 C17 C18 -173.09(12) . . . . ?
C16 C17 C18 C13 2.0(2) . . . . ?
C14 C13 C18 C17 -4.44(19) . . . . ?
N1 C13 C18 C17 173.72(11) . . . . ?
C15 C16 C19 C20 18.3(2) . . . . ?
C17 C16 C19 C20 -166.99(13) . . . . ?
C16 C19 C20 C21 8.7(2) . . . . ?
C16 C19 C20 C22 -172.94(12) . . . . ?
C26 N3 C22 C23 0.72(18) . . . . ?
C26 N3 C22 C20 179.33(11) . . . . ?
C19 C20 C22 N3 2.14(17) . . . . ?
C21 C20 C22 N3 -179.37(11) . . . . ?
C19 C20 C22 C23 -179.24(12) . . . . ?
C21 C20 C22 C23 -0.76(17) . . . . ?
N3 C22 C23 C24 -1.15(19) . . . . ?
C20 C22 C23 C24 -179.67(12) . . . . ?
C22 C23 C24 C25 0.3(2) . . . . ?
C23 C24 C25 C26 0.8(2) . . . . ?
C22 N3 C26 C25 0.5(2) . . . . ?
C24 C25 C26 N3 -1.3(2) . . . . ?

_refine_diff_density_max         0.346
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_SPA490
_database_code_depnum_ccdc_archive 'CCDC 2027371'
loop_
_audit_author_name
_audit_author_address
'Dohyun Moon'
;Pohang Accelerator Laboratory
South Korea
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
(Z)-3-(4-(diphenylamino)phenyl)-2-(pyridine-2-yl)acrylonitrile
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H19 N3'
_chemical_formula_sum            'C26 H19 N3'
_chemical_formula_weight         373.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0011 '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 0.0040 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   24.516(5)
_cell_length_b                   10.285(2)
_cell_length_c                   15.546(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3919.9(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    110535
_cell_measurement_theta_min      0.350
_cell_measurement_theta_max      33.679

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.056
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.946
_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     0.610
_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            36859
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.426
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        21.469
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5420
_reflns_number_gt                4347
_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)+(0.1000P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5420
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1501
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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
N1 N 0.24879(4) 0.68051(10) 0.59395(6) 0.0246(2) Uani 1 1 d . . . . .
N2 N 0.46439(5) 0.48989(12) 0.85204(8) 0.0443(3) Uani 1 1 d . . . . .
N3 N 0.58435(5) 0.90850(14) 1.02222(9) 0.0447(3) Uani 1 1 d . . . . .
C1 C 0.25743(4) 0.60556(11) 0.51818(6) 0.0206(2) Uani 1 1 d . . . . .
C2 C 0.30449(4) 0.62282(12) 0.46901(7) 0.0252(2) Uani 1 1 d . . . . .
H2 H 0.330845 0.684081 0.485948 0.030 Uiso 1 1 calc R U . . .
C3 C 0.31239(5) 0.54952(13) 0.39510(7) 0.0296(3) Uani 1 1 d . . . . .
H3 H 0.344427 0.560473 0.362688 0.036 Uiso 1 1 calc R U . . .
C4 C 0.27358(5) 0.46055(13) 0.36868(8) 0.0312(3) Uani 1 1 d . . . . .
H4 H 0.279044 0.411292 0.318483 0.037 Uiso 1 1 calc R U . . .
C5 C 0.22653(5) 0.44474(12) 0.41699(8) 0.0286(3) Uani 1 1 d . . . . .
H5 H 0.199764 0.385359 0.398809 0.034 Uiso 1 1 calc R U . . .
C6 C 0.21852(4) 0.51535(11) 0.49167(7) 0.0249(2) Uani 1 1 d . . . . .
H6 H 0.186794 0.502449 0.524539 0.030 Uiso 1 1 calc R U . . .
C7 C 0.19511(4) 0.72642(11) 0.61188(7) 0.0216(2) Uani 1 1 d . . . . .
C8 C 0.17285(5) 0.71066(14) 0.69336(8) 0.0342(3) Uani 1 1 d . . . . .
H8 H 0.193238 0.670336 0.737067 0.041 Uiso 1 1 calc R U . . .
C9 C 0.12028(6) 0.75475(17) 0.71004(10) 0.0448(4) Uani 1 1 d . . . . .
H9 H 0.105481 0.745115 0.765451 0.054 Uiso 1 1 calc R U . . .
C10 C 0.08963(5) 0.81242(15) 0.64626(11) 0.0430(4) Uani 1 1 d . . . . .
H10 H 0.053945 0.840998 0.657744 0.052 Uiso 1 1 calc R U . . .
C11 C 0.11188(5) 0.82778(13) 0.56534(10) 0.0366(3) Uani 1 1 d . . . . .
H11 H 0.091227 0.867609 0.521746 0.044 Uiso 1 1 calc R U . . .
C12 C 0.16434(4) 0.78515(11) 0.54761(8) 0.0273(2) Uani 1 1 d . . . . .
H12 H 0.179068 0.795942 0.492243 0.033 Uiso 1 1 calc R U . . .
C13 C 0.29213(4) 0.71189(11) 0.64916(7) 0.0216(2) Uani 1 1 d . . . . .
C14 C 0.33625(4) 0.62589(11) 0.65911(7) 0.0241(2) Uani 1 1 d . . . . .
H14 H 0.336418 0.546786 0.628821 0.029 Uiso 1 1 calc R U . . .
C15 C 0.37933(4) 0.65591(11) 0.71270(7) 0.0246(2) Uani 1 1 d . . . . .
H15 H 0.408656 0.597515 0.717664 0.030 Uiso 1 1 calc R U . . .
C16 C 0.38007(4) 0.77231(11) 0.75994(7) 0.0235(2) Uani 1 1 d . . . . .
C17 C 0.33583(5) 0.85701(12) 0.74940(8) 0.0277(3) Uani 1 1 d . . . . .
H17 H 0.335557 0.936053 0.779754 0.033 Uiso 1 1 calc R U . . .
C18 C 0.29258(5) 0.82795(11) 0.69574(8) 0.0270(2) Uani 1 1 d . . . . .
H18 H 0.263340 0.886556 0.690577 0.032 Uiso 1 1 calc R U . . .
C19 C 0.42385(4) 0.81238(12) 0.81743(8) 0.0261(2) Uani 1 1 d . . . . .
H19 H 0.424975 0.901807 0.829783 0.031 Uiso 1 1 calc R U . . .
C20 C 0.46318(4) 0.74041(12) 0.85580(7) 0.0245(2) Uani 1 1 d . . . . .
C21 C 0.46329(5) 0.60104(13) 0.85149(8) 0.0290(3) Uani 1 1 d . . . . .
C22 C 0.50580(4) 0.79812(12) 0.91186(7) 0.0256(2) Uani 1 1 d . . . . .
C23 C 0.52588(5) 0.73059(13) 0.98269(8) 0.0308(3) Uani 1 1 d . . . . .
H23 H 0.513811 0.645725 0.994585 0.037 Uiso 1 1 calc R U . . .
C24 C 0.56394(5) 0.79043(15) 1.03542(9) 0.0378(3) Uani 1 1 d . . . . .
H24 H 0.576177 0.744290 1.083919 0.045 Uiso 1 1 calc R U . . .
C25 C 0.56596(5) 0.97124(15) 0.95284(10) 0.0424(3) Uani 1 1 d . . . . .
H25 H 0.580110 1.054358 0.941273 0.051 Uiso 1 1 calc R U . . .
C26 C 0.52720(5) 0.92121(13) 0.89674(9) 0.0342(3) Uani 1 1 d . . . . .
H26 H 0.515554 0.970045 0.849041 0.041 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
N1 C13 1.4035(13) . ?
N1 C1 1.4236(14) . ?
N1 C7 1.4257(13) . ?
N2 C21 1.1436(18) . ?
N3 C24 1.329(2) . ?
N3 C25 1.335(2) . ?
C1 C6 1.3932(15) . ?
C1 C2 1.3954(14) . ?
C2 C3 1.3879(16) . ?
C2 H2 0.9400 . ?
C3 C4 1.3824(18) . ?
C3 H3 0.9400 . ?
C4 C5 1.3859(18) . ?
C4 H4 0.9400 . ?
C5 C6 1.3833(16) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.3886(16) . ?
C7 C12 1.3900(15) . ?
C8 C9 1.3906(18) . ?
C8 H8 0.9400 . ?
C9 C10 1.378(2) . ?
C9 H9 0.9400 . ?
C10 C11 1.380(2) . ?
C10 H10 0.9400 . ?
C11 C12 1.3864(17) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C18 1.3961(15) . ?
C13 C14 1.4059(14) . ?
C14 C15 1.3801(15) . ?
C14 H14 0.9400 . ?
C15 C16 1.4046(16) . ?
C15 H15 0.9400 . ?
C16 C17 1.4007(15) . ?
C16 C19 1.4562(15) . ?
C17 C18 1.3819(15) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.3541(16) . ?
C19 H19 0.9400 . ?
C20 C21 1.4349(17) . ?
C20 C22 1.4845(15) . ?
C22 C26 1.3903(18) . ?
C22 C23 1.3918(17) . ?
C23 C24 1.3862(17) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C26 1.3886(18) . ?
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
C13 N1 C1 121.19(9) . . ?
C13 N1 C7 120.21(9) . . ?
C1 N1 C7 118.59(8) . . ?
C24 N3 C25 116.05(12) . . ?
C6 C1 C2 119.27(10) . . ?
C6 C1 N1 120.23(9) . . ?
C2 C1 N1 120.49(10) . . ?
C3 C2 C1 119.98(10) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.64(11) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.30(11) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.76(11) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.04(10) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 119.55(10) . . ?
C8 C7 N1 120.16(10) . . ?
C12 C7 N1 120.28(10) . . ?
C7 C8 C9 119.75(13) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.76(13) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.30(12) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 120.78(13) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 119.86(12) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C18 C13 N1 121.32(9) . . ?
C18 C13 C14 118.34(10) . . ?
N1 C13 C14 120.34(10) . . ?
C15 C14 C13 120.96(10) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 121.08(10) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 117.32(10) . . ?
C17 C16 C19 117.81(10) . . ?
C15 C16 C19 124.86(10) . . ?
C18 C17 C16 122.02(11) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C13 120.27(10) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C16 129.83(11) . . ?
C20 C19 H19 115.1 . . ?
C16 C19 H19 115.1 . . ?
C19 C20 C21 121.79(10) . . ?
C19 C20 C22 122.77(11) . . ?
C21 C20 C22 115.18(10) . . ?
N2 C21 C20 176.66(13) . . ?
C26 C22 C23 117.05(11) . . ?
C26 C22 C20 122.04(11) . . ?
C23 C22 C20 120.92(11) . . ?
C24 C23 C22 118.97(12) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
N3 C24 C23 124.58(13) . . ?
N3 C24 H24 117.7 . . ?
C23 C24 H24 117.7 . . ?
N3 C25 C26 124.01(13) . . ?
N3 C25 H25 118.0 . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C22 119.30(13) . . ?
C25 C26 H26 120.4 . . ?
C22 C26 H26 120.4 . . ?

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 C6 143.19(11) . . . . ?
C7 N1 C1 C6 -38.39(15) . . . . ?
C13 N1 C1 C2 -37.73(15) . . . . ?
C7 N1 C1 C2 140.69(11) . . . . ?
C6 C1 C2 C3 -0.68(16) . . . . ?
N1 C1 C2 C3 -179.77(10) . . . . ?
C1 C2 C3 C4 1.03(18) . . . . ?
C2 C3 C4 C5 -0.19(19) . . . . ?
C3 C4 C5 C6 -1.00(18) . . . . ?
C4 C5 C6 C1 1.34(18) . . . . ?
C2 C1 C6 C5 -0.50(16) . . . . ?
N1 C1 C6 C5 178.60(10) . . . . ?
C13 N1 C7 C8 -49.40(16) . . . . ?
C1 N1 C7 C8 132.16(12) . . . . ?
C13 N1 C7 C12 131.73(11) . . . . ?
C1 N1 C7 C12 -46.71(15) . . . . ?
C12 C7 C8 C9 -0.58(19) . . . . ?
N1 C7 C8 C9 -179.45(12) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C8 C9 C10 C11 -0.8(2) . . . . ?
C9 C10 C11 C12 0.4(2) . . . . ?
C10 C11 C12 C7 -0.13(19) . . . . ?
C8 C7 C12 C11 0.19(18) . . . . ?
N1 C7 C12 C11 179.07(11) . . . . ?
C1 N1 C13 C18 148.29(11) . . . . ?
C7 N1 C13 C18 -30.10(16) . . . . ?
C1 N1 C13 C14 -32.06(16) . . . . ?
C7 N1 C13 C14 149.55(11) . . . . ?
C18 C13 C14 C15 -0.81(17) . . . . ?
N1 C13 C14 C15 179.53(11) . . . . ?
C13 C14 C15 C16 0.97(18) . . . . ?
C14 C15 C16 C17 -0.92(17) . . . . ?
C14 C15 C16 C19 -179.56(11) . . . . ?
C15 C16 C17 C18 0.77(18) . . . . ?
C19 C16 C17 C18 179.50(12) . . . . ?
C16 C17 C18 C13 -0.65(19) . . . . ?
N1 C13 C18 C17 -179.69(11) . . . . ?
C14 C13 C18 C17 0.65(17) . . . . ?
C17 C16 C19 C20 161.48(13) . . . . ?
C15 C16 C19 C20 -19.9(2) . . . . ?
C16 C19 C20 C21 -7.3(2) . . . . ?
C16 C19 C20 C22 178.75(11) . . . . ?
C19 C20 C22 C26 -34.04(17) . . . . ?
C21 C20 C22 C26 151.66(12) . . . . ?
C19 C20 C22 C23 145.57(12) . . . . ?
C21 C20 C22 C23 -28.73(16) . . . . ?
C26 C22 C23 C24 2.40(18) . . . . ?
C20 C22 C23 C24 -177.23(11) . . . . ?
C25 N3 C24 C23 0.1(2) . . . . ?
C22 C23 C24 N3 -1.9(2) . . . . ?
C24 N3 C25 C26 1.1(2) . . . . ?
N3 C25 C26 C22 -0.4(2) . . . . ?
C23 C22 C26 C25 -1.33(18) . . . . ?
C20 C22 C26 C25 178.29(12) . . . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.048

