# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_kianph2_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2070944'
loop_
_audit_author_name
_audit_author_address
'Khadimul Islam'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        2,6,9,10-tetrakis(phenylethynyl)anthracene
_chemical_name_common            TPEA
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H26'
_chemical_formula_sum            'C46 H26'
_chemical_formula_weight         578.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   9.8457(7)
_cell_length_b                   19.1932(16)
_cell_length_c                   17.0462(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.212(2)
_cell_angle_gamma                90.00
_cell_volume                     3159.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    198842
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      25.0

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            198842
_diffrn_reflns_av_R_equivalents  0.1546
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5566
_reflns_number_gt                3707
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0734P)²+1.3726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5566
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C10 C 0.1944(2) 0.55868(11) 0.53338(12) 0.0389(5) Uani 1 1 d . . .
C3 C 0.3060(2) 0.44236(11) 0.46469(12) 0.0389(5) Uani 1 1 d . . .
C8 C 0.3661(2) 0.46491(11) 0.54412(12) 0.0395(5) Uani 1 1 d . . .
C2 C 0.1895(2) 0.47802(11) 0.42114(12) 0.0395(5) Uani 1 1 d . . .
C9 C 0.3102(2) 0.52294(11) 0.57727(12) 0.0394(5) Uani 1 1 d . . .
C4 C 0.3661(2) 0.38533(11) 0.43119(13) 0.0434(5) Uani 1 1 d . . .
H006 H 0.3272 0.3707 0.3797 0.052 Uiso 1 1 calc R . .
C1 C 0.1340(2) 0.53604(11) 0.45431(12) 0.0397(5) Uani 1 1 d . . .
C15 C 0.1266(2) 0.45281(11) 0.34360(13) 0.0432(5) Uani 1 1 d . . .
C31 C 0.3730(2) 0.54719(11) 0.65556(12) 0.0411(5) Uani 1 1 d . . .
C16 C 0.0743(2) 0.42693(11) 0.28135(13) 0.0449(5) Uani 1 1 d . . .
C11 C 0.1340(2) 0.61625(11) 0.56574(13) 0.0445(5) Uani 1 1 d . . .
H00B H 0.1728 0.6314 0.6170 0.053 Uiso 1 1 calc R . .
C17 C 0.0150(2) 0.39067(12) 0.20929(13) 0.0462(6) Uani 1 1 d . . .
C32 C 0.4265(2) 0.56914(12) 0.71996(13) 0.0458(5) Uani 1 1 d . . .
C5 C 0.4792(2) 0.35133(11) 0.47215(13) 0.0443(5) Uani 1 1 d . . .
C33 C 0.4861(2) 0.59833(13) 0.79664(13) 0.0478(6) Uani 1 1 d . . .
C12 C 0.0207(2) 0.65033(11) 0.52414(13) 0.0468(5) Uani 1 1 d . . .
C14 C 0.0178(2) 0.57327(12) 0.41175(13) 0.0474(6) Uani 1 1 d . . .
H00H H -0.0214 0.5596 0.3599 0.057 Uiso 1 1 calc R . .
C7 C 0.4823(2) 0.42712(12) 0.58591(13) 0.0462(6) Uani 1 1 d . . .
H00I H 0.5220 0.4402 0.6379 0.055 Uiso 1 1 calc R . .
C23 C 0.5418(2) 0.29577(13) 0.43528(14) 0.0493(6) Uani 1 1 d . . .
C6 C 0.5367(2) 0.37263(12) 0.55196(13) 0.0498(6) Uani 1 1 d . . .
H00K H 0.6124 0.3488 0.5810 0.060 Uiso 1 1 calc R . .
C24 C 0.5923(2) 0.25021(13) 0.40273(14) 0.0519(6) Uani 1 1 d . . .
C39 C -0.0425(2) 0.70614(13) 0.55994(15) 0.0528(6) Uani 1 1 d . . .
C13 C -0.0375(2) 0.62810(12) 0.44462(14) 0.0504(6) Uani 1 1 d . . .
H00N H -0.1136 0.6514 0.4153 0.060 Uiso 1 1 calc R . .
C40 C -0.0945(3) 0.75133(14) 0.59232(15) 0.0587(7) Uani 1 1 d . . .
C25 C 0.6509(3) 0.19577(14) 0.36187(16) 0.0609(7) Uani 1 1 d . . .
C22 C 0.0983(3) 0.36998(15) 0.15643(15) 0.0659(7) Uani 1 1 d . . .
H00Q H 0.1912 0.3827 0.1657 0.079 Uiso 1 1 calc R . .
C38 C 0.5185(3) 0.66827(14) 0.80377(16) 0.0634(7) Uani 1 1 d . . .
H00R H 0.5052 0.6964 0.7585 0.076 Uiso 1 1 calc R . .
C41 C -0.1570(3) 0.80344(14) 0.63391(17) 0.0611(7) Uani 1 1 d . . .
C34 C 0.5092(3) 0.55755(16) 0.86452(14) 0.0692(8) Uani 1 1 d . . .
H00T H 0.4888 0.5102 0.8608 0.083 Uiso 1 1 calc R . .
C18 C -0.1224(3) 0.37262(16) 0.19284(15) 0.0679(8) Uani 1 1 d . . .
H00U H -0.1800 0.3868 0.2270 0.081 Uiso 1 1 calc R . .
C21 C 0.0436(3) 0.33063(18) 0.09035(17) 0.0832(10) Uani 1 1 d . . .
H00V H 0.1003 0.3163 0.0557 0.100 Uiso 1 1 calc R . .
C37 C 0.5709(3) 0.69685(18) 0.8785(2) 0.0806(9) Uani 1 1 d . . .
H00W H 0.5915 0.7441 0.8831 0.097 Uiso 1 1 calc R . .
C36 C 0.5922(3) 0.6558(2) 0.94499(19) 0.0850(10) Uani 1 1 d . . .
H00X H 0.6270 0.6751 0.9949 0.102 Uiso 1 1 calc R . .
C19 C -0.1759(3) 0.33358(18) 0.12590(18) 0.0861(10) Uani 1 1 d . . .
H00Y H -0.2692 0.3216 0.1153 0.103 Uiso 1 1 calc R . .
C20 C -0.0925(3) 0.31250(18) 0.07516(18) 0.0832(10) Uani 1 1 d . . .
H00Z H -0.1286 0.2858 0.0304 0.100 Uiso 1 1 calc R . .
C35 C 0.5628(3) 0.5871(2) 0.93836(17) 0.0869(10) Uani 1 1 d . . .
H010 H 0.5788 0.5592 0.9838 0.104 Uiso 1 1 calc R . .
C30 C 0.7363(3) 0.21155(19) 0.30854(19) 0.0856(10) Uani 1 1 d . . .
H011 H 0.7566 0.2579 0.2997 0.103 Uiso 1 1 calc R . .
C42 C -0.1975(3) 0.7873(2) 0.70497(18) 0.0901(10) Uani 1 1 d . . .
H012 H -0.1833 0.7426 0.7260 0.108 Uiso 1 1 calc R . .
C26 C 0.6210(4) 0.12701(17) 0.3739(2) 0.0970(11) Uani 1 1 d . . .
H013 H 0.5635 0.1153 0.4092 0.116 Uiso 1 1 calc R . .
C46 C -0.1796(4) 0.86967(17) 0.6034(3) 0.0976(11) Uani 1 1 d . . .
H014 H -0.1547 0.8813 0.5551 0.117 Uiso 1 1 calc R . .
C28 C 0.7596(6) 0.0924(4) 0.2800(4) 0.157(3) Uani 1 1 d . . .
H015 H 0.7942 0.0575 0.2515 0.188 Uiso 1 1 calc R . .
C44 C -0.2780(4) 0.9021(3) 0.7162(4) 0.136(2) Uani 1 1 d . . .
H016 H -0.3170 0.9356 0.7444 0.163 Uiso 1 1 calc R . .
C29 C 0.7913(4) 0.1601(3) 0.2686(2) 0.1274(18) Uani 1 1 d . . .
H017 H 0.8499 0.1714 0.2339 0.153 Uiso 1 1 calc R . .
C43 C -0.2583(4) 0.8367(3) 0.7446(2) 0.1228(16) Uani 1 1 d . . .
H018 H -0.2865 0.8250 0.7918 0.147 Uiso 1 1 calc R . .
C27 C 0.6774(6) 0.0753(2) 0.3331(3) 0.147(2) Uani 1 1 d . . .
H019 H 0.6590 0.0287 0.3419 0.177 Uiso 1 1 calc R . .
C45 C -0.2401(5) 0.9189(2) 0.6455(4) 0.140(2) Uani 1 1 d . . .
H01A H -0.2550 0.9639 0.6253 0.168 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C10 C9 1.413(3) . ?
C10 C11 1.416(3) . ?
C10 C1 1.431(3) . ?
C3 C4 1.416(3) . ?
C3 C2 1.416(3) . ?
C3 C8 1.435(3) . ?
C8 C9 1.408(3) . ?
C8 C7 1.424(3) . ?
C2 C1 1.406(3) . ?
C2 C15 1.430(3) . ?
C9 C31 1.435(3) . ?
C4 C5 1.360(3) . ?
C4 H006 0.9300 . ?
C1 C14 1.423(3) . ?
C15 C16 1.194(3) . ?
C31 C32 1.198(3) . ?
C16 C17 1.434(3) . ?
C11 C12 1.367(3) . ?
C11 H00B 0.9300 . ?
C17 C18 1.372(3) . ?
C17 C22 1.389(3) . ?
C32 C33 1.438(3) . ?
C5 C6 1.428(3) . ?
C5 C23 1.436(3) . ?
C33 C34 1.379(3) . ?
C33 C38 1.380(4) . ?
C12 C13 1.430(3) . ?
C12 C39 1.433(3) . ?
C14 C13 1.355(3) . ?
C14 H00H 0.9300 . ?
C7 C6 1.355(3) . ?
C7 H00I 0.9300 . ?
C23 C24 1.195(3) . ?
C6 H00K 0.9300 . ?
C24 C25 1.437(3) . ?
C39 C40 1.195(3) . ?
C13 H00N 0.9300 . ?
C40 C41 1.432(4) . ?
C25 C26 1.376(4) . ?
C25 C30 1.386(4) . ?
C22 C21 1.376(4) . ?
C22 H00Q 0.9300 . ?
C38 C37 1.391(4) . ?
C38 H00R 0.9300 . ?
C41 C46 1.375(4) . ?
C41 C42 1.382(4) . ?
C34 C35 1.388(4) . ?
C34 H00T 0.9300 . ?
C18 C19 1.381(4) . ?
C18 H00U 0.9300 . ?
C21 C20 1.359(4) . ?
C21 H00V 0.9300 . ?
C37 C36 1.362(5) . ?
C37 H00W 0.9300 . ?
C36 C35 1.351(5) . ?
C36 H00X 0.9300 . ?
C19 C20 1.365(4) . ?
C19 H00Y 0.9300 . ?
C20 H00Z 0.9300 . ?
C35 H010 0.9300 . ?
C30 C29 1.370(5) . ?
C30 H011 0.9300 . ?
C42 C43 1.368(5) . ?
C42 H012 0.9300 . ?
C26 C27 1.389(6) . ?
C26 H013 0.9300 . ?
C46 C45 1.389(5) . ?
C46 H014 0.9300 . ?
C28 C29 1.359(8) . ?
C28 C27 1.366(8) . ?
C28 H015 0.9300 . ?
C44 C43 1.344(7) . ?
C44 C45 1.368(7) . ?
C44 H016 0.9300 . ?
C29 H017 0.9300 . ?
C43 H018 0.9300 . ?
C27 H019 0.9300 . ?
C45 H01A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 C10 C11 121.94(19) . . ?
C9 C10 C1 119.73(19) . . ?
C11 C10 C1 118.33(19) . . ?
C4 C3 C2 121.46(18) . . ?
C4 C3 C8 119.05(19) . . ?
C2 C3 C8 119.48(19) . . ?
C9 C8 C7 122.76(19) . . ?
C9 C8 C3 119.71(19) . . ?
C7 C8 C3 117.53(19) . . ?
C1 C2 C3 120.69(18) . . ?
C1 C2 C15 120.49(19) . . ?
C3 C2 C15 118.80(19) . . ?
C8 C9 C10 120.62(18) . . ?
C8 C9 C31 119.89(19) . . ?
C10 C9 C31 119.47(19) . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 H006 119.1 . . ?
C3 C4 H006 119.1 . . ?
C2 C1 C14 121.97(19) . . ?
C2 C1 C10 119.76(19) . . ?
C14 C1 C10 118.3(2) . . ?
C16 C15 C2 175.1(2) . . ?
C32 C31 C9 178.1(2) . . ?
C15 C16 C17 175.5(2) . . ?
C12 C11 C10 122.3(2) . . ?
C12 C11 H00B 118.9 . . ?
C10 C11 H00B 118.9 . . ?
C18 C17 C22 118.6(2) . . ?
C18 C17 C16 121.2(2) . . ?
C22 C17 C16 120.1(2) . . ?
C31 C32 C33 177.2(2) . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 C23 120.6(2) . . ?
C6 C5 C23 120.3(2) . . ?
C34 C33 C38 118.7(2) . . ?
C34 C33 C32 120.9(2) . . ?
C38 C33 C32 120.4(2) . . ?
C11 C12 C13 119.0(2) . . ?
C11 C12 C39 121.0(2) . . ?
C13 C12 C39 120.0(2) . . ?
C13 C14 C1 121.8(2) . . ?
C13 C14 H00H 119.1 . . ?
C1 C14 H00H 119.1 . . ?
C6 C7 C8 121.7(2) . . ?
C6 C7 H00I 119.1 . . ?
C8 C7 H00I 119.1 . . ?
C24 C23 C5 178.3(2) . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 H00K 119.6 . . ?
C5 C6 H00K 119.6 . . ?
C23 C24 C25 178.7(3) . . ?
C40 C39 C12 177.6(3) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H00N 119.8 . . ?
C12 C13 H00N 119.8 . . ?
C39 C40 C41 177.5(3) . . ?
C26 C25 C30 118.8(3) . . ?
C26 C25 C24 120.5(3) . . ?
C30 C25 C24 120.7(3) . . ?
C21 C22 C17 120.1(2) . . ?
C21 C22 H00Q 120.0 . . ?
C17 C22 H00Q 120.0 . . ?
C33 C38 C37 120.2(3) . . ?
C33 C38 H00R 119.9 . . ?
C37 C38 H00R 119.9 . . ?
C46 C41 C42 119.1(3) . . ?
C46 C41 C40 120.8(3) . . ?
C42 C41 C40 120.1(3) . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H00T 120.0 . . ?
C35 C34 H00T 120.0 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H00U 119.7 . . ?
C19 C18 H00U 119.7 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H00V 119.6 . . ?
C22 C21 H00V 119.6 . . ?
C36 C37 C38 120.2(3) . . ?
C36 C37 H00W 119.9 . . ?
C38 C37 H00W 119.9 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H00X 120.0 . . ?
C37 C36 H00X 120.0 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H00Y 119.8 . . ?
C18 C19 H00Y 119.8 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H00Z 120.2 . . ?
C19 C20 H00Z 120.2 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H010 119.6 . . ?
C34 C35 H010 119.6 . . ?
C29 C30 C25 121.1(4) . . ?
C29 C30 H011 119.4 . . ?
C25 C30 H011 119.4 . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 H012 119.8 . . ?
C41 C42 H012 119.8 . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 H013 120.2 . . ?
C27 C26 H013 120.2 . . ?
C41 C46 C45 119.2(4) . . ?
C41 C46 H014 120.4 . . ?
C45 C46 H014 120.4 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H015 119.8 . . ?
C27 C28 H015 119.8 . . ?
C43 C44 C45 119.5(4) . . ?
C43 C44 H016 120.2 . . ?
C45 C44 H016 120.2 . . ?
C28 C29 C30 119.7(5) . . ?
C28 C29 H017 120.2 . . ?
C30 C29 H017 120.2 . . ?
C44 C43 C42 121.0(4) . . ?
C44 C43 H018 119.5 . . ?
C42 C43 H018 119.5 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H019 119.8 . . ?
C26 C27 H019 119.8 . . ?
C44 C45 C46 120.8(4) . . ?
C44 C45 H01A 119.6 . . ?
C46 C45 H01A 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C3 C8 C9 177.96(18) . . . . ?
C2 C3 C8 C9 -1.2(3) . . . . ?
C4 C3 C8 C7 -1.4(3) . . . . ?
C2 C3 C8 C7 179.44(19) . . . . ?
C4 C3 C2 C1 -177.79(19) . . . . ?
C8 C3 C2 C1 1.3(3) . . . . ?
C4 C3 C2 C15 3.9(3) . . . . ?
C8 C3 C2 C15 -176.96(18) . . . . ?
C7 C8 C9 C10 -179.92(19) . . . . ?
C3 C8 C9 C10 0.7(3) . . . . ?
C7 C8 C9 C31 1.6(3) . . . . ?
C3 C8 C9 C31 -177.77(18) . . . . ?
C11 C10 C9 C8 178.59(19) . . . . ?
C1 C10 C9 C8 -0.4(3) . . . . ?
C11 C10 C9 C31 -2.9(3) . . . . ?
C1 C10 C9 C31 178.09(18) . . . . ?
C2 C3 C4 C5 179.1(2) . . . . ?
C8 C3 C4 C5 0.0(3) . . . . ?
C3 C2 C1 C14 179.45(19) . . . . ?
C15 C2 C1 C14 -2.3(3) . . . . ?
C3 C2 C1 C10 -1.0(3) . . . . ?
C15 C2 C1 C10 177.24(19) . . . . ?
C9 C10 C1 C2 0.6(3) . . . . ?
C11 C10 C1 C2 -178.50(18) . . . . ?
C9 C10 C1 C14 -179.89(19) . . . . ?
C11 C10 C1 C14 1.0(3) . . . . ?
C1 C2 C15 C16 -130(3) . . . . ?
C3 C2 C15 C16 49(3) . . . . ?
C8 C9 C31 C32 113(7) . . . . ?
C10 C9 C31 C32 -66(8) . . . . ?
C2 C15 C16 C17 -17(5) . . . . ?
C9 C10 C11 C12 -178.9(2) . . . . ?
C1 C10 C11 C12 0.2(3) . . . . ?
C15 C16 C17 C18 97(3) . . . . ?
C15 C16 C17 C22 -80(3) . . . . ?
C9 C31 C32 C33 61(10) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
C3 C4 C5 C23 -177.1(2) . . . . ?
C31 C32 C33 C34 132(5) . . . . ?
C31 C32 C33 C38 -47(5) . . . . ?
C10 C11 C12 C13 -1.3(3) . . . . ?
C10 C11 C12 C39 176.8(2) . . . . ?
C2 C1 C14 C13 178.4(2) . . . . ?
C10 C1 C14 C13 -1.2(3) . . . . ?
C9 C8 C7 C6 -178.1(2) . . . . ?
C3 C8 C7 C6 1.2(3) . . . . ?
C4 C5 C23 C24 22(9) . . . . ?
C6 C5 C23 C24 -157(9) . . . . ?
C8 C7 C6 C5 0.4(3) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C23 C5 C6 C7 176.9(2) . . . . ?
C5 C23 C24 C25 -17(19) . . . . ?
C11 C12 C39 C40 -40(6) . . . . ?
C13 C12 C39 C40 138(6) . . . . ?
C1 C14 C13 C12 0.1(3) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C39 C12 C13 C14 -176.9(2) . . . . ?
C12 C39 C40 C41 -12(12) . . . . ?
C23 C24 C25 C26 -104(12) . . . . ?
C23 C24 C25 C30 75(12) . . . . ?
C18 C17 C22 C21 -1.7(4) . . . . ?
C16 C17 C22 C21 175.1(3) . . . . ?
C34 C33 C38 C37 -1.2(4) . . . . ?
C32 C33 C38 C37 177.4(2) . . . . ?
C39 C40 C41 C46 177(100) . . . . ?
C39 C40 C41 C42 -4(7) . . . . ?
C38 C33 C34 C35 0.6(4) . . . . ?
C32 C33 C34 C35 -178.0(3) . . . . ?
C22 C17 C18 C19 1.2(4) . . . . ?
C16 C17 C18 C19 -175.6(3) . . . . ?
C17 C22 C21 C20 1.1(5) . . . . ?
C33 C38 C37 C36 0.8(4) . . . . ?
C38 C37 C36 C35 0.3(5) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C22 C21 C20 C19 0.1(6) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
C37 C36 C35 C34 -0.9(5) . . . . ?
C33 C34 C35 C36 0.5(5) . . . . ?
C26 C25 C30 C29 -0.4(4) . . . . ?
C24 C25 C30 C29 -179.2(3) . . . . ?
C46 C41 C42 C43 -0.5(5) . . . . ?
C40 C41 C42 C43 -179.4(3) . . . . ?
C30 C25 C26 C27 0.4(5) . . . . ?
C24 C25 C26 C27 179.2(3) . . . . ?
C42 C41 C46 C45 1.2(5) . . . . ?
C40 C41 C46 C45 -179.8(3) . . . . ?
C27 C28 C29 C30 -2.3(7) . . . . ?
C25 C30 C29 C28 1.4(6) . . . . ?
C45 C44 C43 C42 1.9(7) . . . . ?
C41 C42 C43 C44 -1.1(6) . . . . ?
C29 C28 C27 C26 2.3(8) . . . . ?
C25 C26 C27 C28 -1.3(7) . . . . ?
C43 C44 C45 C46 -1.1(8) . . . . ?
C41 C46 C45 C44 -0.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.040
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_adkhantms_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2070948'
loop_
_audit_author_name
_audit_author_address
'Khadimul Islam'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
(anthracene-2,6,9,10-tetrayltetrakis(ethyne-2,1-diyl))tetrakis(trimethylsilane)
_chemical_name_common            TTMSEA
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H42 Si4'
_chemical_formula_sum            'C34 H42 Si4'
_chemical_formula_weight         563.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0741(8)
_cell_length_b                   11.2759(16)
_cell_length_c                   14.146(2)
_cell_angle_alpha                99.128(5)
_cell_angle_beta                 96.304(5)
_cell_angle_gamma                105.017(4)
_cell_volume                     912.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    26046
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needles
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             302
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26046
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3212
_reflns_number_gt                2273
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0559P)²+0.1866P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3212
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.17824(11) 0.11913(6) 0.71140(5) 0.0646(2) Uani 1 1 d . . .
Si2 Si 1.18241(12) 0.69982(7) 0.87093(5) 0.0762(3) Uani 1 1 d . . .
C2 C 0.0227(3) 0.40612(17) 0.55248(14) 0.0505(5) Uani 1 1 d . . .
C1 C -0.1873(3) 0.39205(17) 0.49253(14) 0.0493(5) Uani 1 1 d . . .
C3 C 0.2095(3) 0.51375(17) 0.56083(13) 0.0493(5) Uani 1 1 d . . .
C5 C 0.6014(4) 0.6366(2) 0.63157(15) 0.0578(5) Uani 1 1 d . . .
C4 C 0.4215(4) 0.53158(19) 0.62202(14) 0.0548(5) Uani 1 1 d . . .
H9 H 0.4383 0.4700 0.6565 0.066 Uiso 1 1 calc R . .
C7 C 0.3811(4) 0.71418(19) 0.51603(15) 0.0586(5) Uani 1 1 d . . .
H12 H 0.3703 0.7754 0.4802 0.070 Uiso 1 1 calc R . .
C8 C 0.0508(4) 0.30997(19) 0.60432(15) 0.0559(5) Uani 1 1 d . . .
C6 C 0.5806(4) 0.7280(2) 0.57517(16) 0.0640(6) Uani 1 1 d . . .
H11 H 0.7051 0.7979 0.5790 0.077 Uiso 1 1 calc R . .
C13 C 0.8062(4) 0.6556(2) 0.70022(16) 0.0647(6) Uani 1 1 d . . .
C9 C 0.0878(4) 0.2318(2) 0.64743(16) 0.0627(6) Uani 1 1 d . . .
C14 C 0.9675(4) 0.6727(2) 0.76302(18) 0.0721(6) Uani 1 1 d . . .
C10 C 0.2607(5) 0.0062(2) 0.6232(2) 0.0935(8) Uani 1 1 d . . .
H2A H 0.1311 -0.0361 0.5733 0.140 Uiso 1 1 calc R . .
H2B H 0.3077 -0.0540 0.6556 0.140 Uiso 1 1 calc R . .
H2C H 0.3862 0.0497 0.5947 0.140 Uiso 1 1 calc R . .
C12 C -0.0620(5) 0.0376(3) 0.7680(2) 0.1018(9) Uani 1 1 d . . .
H1A H -0.1031 0.0975 0.8138 0.153 Uiso 1 1 calc R . .
H1B H -0.0149 -0.0222 0.8009 0.153 Uiso 1 1 calc R . .
H1C H -0.1929 -0.0051 0.7188 0.153 Uiso 1 1 calc R . .
C11 C 0.4269(6) 0.2087(3) 0.8050(3) 0.1305(14) Uani 1 1 d . . .
H3A H 0.5458 0.2556 0.7750 0.196 Uiso 1 1 calc R . .
H3B H 0.4854 0.1520 0.8375 0.196 Uiso 1 1 calc R . .
H3C H 0.3789 0.2651 0.8511 0.196 Uiso 1 1 calc R . .
C15 C 1.4372(5) 0.8278(3) 0.8638(3) 0.1326(13) Uani 1 1 d . . .
H15A H 1.4925 0.8084 0.8039 0.199 Uiso 1 1 calc R . .
H15B H 1.5565 0.8369 0.9171 0.199 Uiso 1 1 calc R . .
H15C H 1.3950 0.9045 0.8667 0.199 Uiso 1 1 calc R . .
C17 C 1.2702(7) 0.5570(3) 0.8780(3) 0.1398(14) Uani 1 1 d . . .
H17A H 1.1356 0.4877 0.8726 0.210 Uiso 1 1 calc R . .
H17B H 1.3669 0.5681 0.9390 0.210 Uiso 1 1 calc R . .
H17C H 1.3541 0.5406 0.8261 0.210 Uiso 1 1 calc R . .
C16 C 1.0440(6) 0.7430(5) 0.9748(2) 0.1580(18) Uani 1 1 d . . .
H16A H 1.0087 0.8206 0.9715 0.237 Uiso 1 1 calc R . .
H16B H 1.1467 0.7524 1.0338 0.237 Uiso 1 1 calc R . .
H16C H 0.9041 0.6786 0.9733 0.237 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C9 1.831(2) . ?
Si1 C10 1.842(3) . ?
Si1 C11 1.844(3) . ?
Si1 C12 1.847(3) . ?
Si2 C14 1.826(3) . ?
Si2 C16 1.833(3) . ?
Si2 C17 1.836(3) . ?
Si2 C15 1.847(3) . ?
C2 C1 1.409(3) . ?
C2 C3 1.409(3) . ?
C2 C8 1.436(3) . ?
C1 C3 1.422(3) 2_566 ?
C1 C7 1.424(3) 2_566 ?
C3 C4 1.419(3) . ?
C3 C1 1.422(3) 2_566 ?
C5 C4 1.364(3) . ?
C5 C6 1.422(3) . ?
C5 C13 1.438(3) . ?
C4 H9 0.9300 . ?
C7 C6 1.353(3) . ?
C7 C1 1.424(3) 2_566 ?
C7 H12 0.9300 . ?
C8 C9 1.201(3) . ?
C6 H11 0.9300 . ?
C13 C14 1.201(3) . ?
C10 H2A 0.9600 . ?
C10 H2B 0.9600 . ?
C10 H2C 0.9600 . ?
C12 H1A 0.9600 . ?
C12 H1B 0.9600 . ?
C12 H1C 0.9600 . ?
C11 H3A 0.9600 . ?
C11 H3B 0.9600 . ?
C11 H3C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
C9 Si1 C10 108.45(12) . . ?
C9 Si1 C11 107.04(13) . . ?
C10 Si1 C11 110.92(15) . . ?
C9 Si1 C12 109.57(12) . . ?
C10 Si1 C12 110.38(14) . . ?
C11 Si1 C12 110.39(17) . . ?
C14 Si2 C16 106.26(13) . . ?
C14 Si2 C17 109.86(15) . . ?
C16 Si2 C17 111.1(2) . . ?
C14 Si2 C15 109.18(14) . . ?
C16 Si2 C15 111.0(2) . . ?
C17 Si2 C15 109.32(18) . . ?
C1 C2 C3 120.36(17) . . ?
C1 C2 C8 120.51(18) . . ?
C3 C2 C8 119.11(18) . . ?
C2 C1 C3 119.76(18) . 2_566 ?
C2 C1 C7 121.86(18) . 2_566 ?
C3 C1 C7 118.38(18) 2_566 2_566 ?
C2 C3 C4 121.62(18) . . ?
C2 C3 C1 119.87(18) . 2_566 ?
C4 C3 C1 118.50(18) . 2_566 ?
C4 C5 C6 119.24(19) . . ?
C4 C5 C13 119.9(2) . . ?
C6 C5 C13 120.8(2) . . ?
C5 C4 C3 121.80(19) . . ?
C5 C4 H9 119.1 . . ?
C3 C4 H9 119.1 . . ?
C6 C7 C1 121.4(2) . 2_566 ?
C6 C7 H12 119.3 . . ?
C1 C7 H12 119.3 2_566 . ?
C9 C8 C2 176.2(2) . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H11 119.7 . . ?
C5 C6 H11 119.7 . . ?
C14 C13 C5 175.0(2) . . ?
C8 C9 Si1 173.6(2) . . ?
C13 C14 Si2 171.5(2) . . ?
Si1 C10 H2A 109.5 . . ?
Si1 C10 H2B 109.5 . . ?
H2A C10 H2B 109.5 . . ?
Si1 C10 H2C 109.5 . . ?
H2A C10 H2C 109.5 . . ?
H2B C10 H2C 109.5 . . ?
Si1 C12 H1A 109.5 . . ?
Si1 C12 H1B 109.5 . . ?
H1A C12 H1B 109.5 . . ?
Si1 C12 H1C 109.5 . . ?
H1A C12 H1C 109.5 . . ?
H1B C12 H1C 109.5 . . ?
Si1 C11 H3A 109.5 . . ?
Si1 C11 H3B 109.5 . . ?
H3A C11 H3B 109.5 . . ?
Si1 C11 H3C 109.5 . . ?
H3A C11 H3C 109.5 . . ?
H3B C11 H3C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.031
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_adki245_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2070946'
loop_
_audit_author_name
_audit_author_address
'Khadimul Islam'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
2,6,9,10-tetrakis((2-methoxyphenyl)ethynyl)anthracene
_chemical_name_common            TMPEA
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H34 O4'
_chemical_formula_sum            'C50 H34 O4'
_chemical_formula_weight         698.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.6663(5)
_cell_length_b                   14.0000(16)
_cell_length_c                   14.5094(17)
_cell_angle_alpha                75.898(4)
_cell_angle_beta                 83.094(4)
_cell_angle_gamma                83.357(4)
_cell_volume                     908.96(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3217
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needle
_exptl_crystal_colour            maroon
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             354
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22015
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3217
_reflns_number_gt                1913
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3217
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1609
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_restrained_S_all      0.762
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.5394(4) 0.97961(13) 0.62725(13) 0.0675(5) Uani 1 1 d . . .
O1 O 0.6488(4) 0.51891(15) 0.80195(14) 0.0764(6) Uani 1 1 d . . .
C2 C 0.1974(4) 0.45895(16) 0.56900(15) 0.0413(6) Uani 1 1 d . . .
C1 C 0.1172(4) 0.40043(16) 0.51169(15) 0.0418(6) Uani 1 1 d . . .
C3 C 0.0810(4) 0.55804(17) 0.55792(15) 0.0423(6) Uani 1 1 d . . .
C24 C 0.5077(5) 0.95362(18) 0.72473(19) 0.0552(6) Uani 1 1 d . . .
C19 C 0.3437(5) 0.87444(18) 0.76502(18) 0.0528(6) Uani 1 1 d . . .
C4 C 0.1591(5) 0.61884(17) 0.61434(16) 0.0464(6) Uani 1 1 d . . .
H4 H 0.2892 0.5925 0.6598 0.056 Uiso 1 1 calc R . .
C8 C 0.3945(5) 0.41937(17) 0.63900(17) 0.0460(6) Uani 1 1 d . . .
C5 C 0.0480(5) 0.71494(18) 0.60363(17) 0.0488(6) Uani 1 1 d . . .
C9 C 0.5565(5) 0.39121(18) 0.70013(18) 0.0507(6) Uani 1 1 d . . .
C18 C 0.2277(5) 0.82255(18) 0.70617(18) 0.0540(7) Uani 1 1 d . . .
C7 C -0.2277(5) 0.69973(17) 0.47877(17) 0.0496(6) Uani 1 1 d . . .
H7 H -0.3568 0.7277 0.4334 0.059 Uiso 1 1 calc R . .
C10 C 0.7448(5) 0.36123(19) 0.77435(17) 0.0527(6) Uani 1 1 d . . .
C17 C 0.1400(5) 0.77484(18) 0.65996(18) 0.0546(7) Uani 1 1 d . . .
C6 C -0.1496(5) 0.75578(18) 0.53417(18) 0.0545(7) Uani 1 1 d . . .
H6 H -0.2259 0.8213 0.5266 0.065 Uiso 1 1 calc R . .
C15 C 0.7916(5) 0.4278(2) 0.82744(18) 0.0587(7) Uani 1 1 d . . .
C23 C 0.6285(6) 1.0002(2) 0.7821(2) 0.0725(8) Uani 1 1 d . . .
H23 H 0.7401 1.0528 0.7554 0.087 Uiso 1 1 calc R . .
C11 C 0.8860(6) 0.2667(2) 0.7961(2) 0.0705(8) Uani 1 1 d . . .
H11 H 0.8580 0.2213 0.7615 0.085 Uiso 1 1 calc R . .
C20 C 0.2996(6) 0.8450(2) 0.86370(19) 0.0697(8) Uani 1 1 d . . .
H20 H 0.1881 0.7926 0.8915 0.084 Uiso 1 1 calc R . .
C22 C 0.5810(7) 0.9673(3) 0.8805(2) 0.0824(10) Uani 1 1 d . . .
H22 H 0.6639 0.9981 0.9194 0.099 Uiso 1 1 calc R . .
C13 C 1.1070(7) 0.3064(3) 0.9195(2) 0.0843(10) Uani 1 1 d . . .
H13 H 1.2275 0.2880 0.9687 0.101 Uiso 1 1 calc R . .
C25 C 0.7272(7) 1.0538(2) 0.5826(2) 0.0789(9) Uani 1 1 d . . .
H25A H 0.6595 1.1139 0.6022 0.118 Uiso 1 1 calc R . .
H25B H 0.7297 1.0652 0.5145 0.118 Uiso 1 1 calc R . .
H25C H 0.9195 1.0324 0.6009 0.118 Uiso 1 1 calc R . .
C14 C 0.9725(7) 0.3994(3) 0.8994(2) 0.0763(9) Uani 1 1 d . . .
H14 H 1.0030 0.4441 0.9344 0.092 Uiso 1 1 calc R . .
C12 C 1.0681(7) 0.2393(3) 0.8687(2) 0.0841(10) Uani 1 1 d . . .
H12 H 1.1626 0.1759 0.8826 0.101 Uiso 1 1 calc R . .
C21 C 0.4174(7) 0.8917(3) 0.9210(2) 0.0814(9) Uani 1 1 d . . .
H21 H 0.3850 0.8716 0.9871 0.098 Uiso 1 1 calc R . .
C16 C 0.7045(9) 0.5940(3) 0.8463(3) 0.1038(12) Uani 1 1 d . . .
H16A H 0.6295 0.5781 0.9122 0.156 Uiso 1 1 calc R . .
H16B H 0.6119 0.6563 0.8147 0.156 Uiso 1 1 calc R . .
H16C H 0.9097 0.5984 0.8418 0.156 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C24 1.366(3) . ?
O2 C25 1.418(3) . ?
O1 C15 1.356(3) . ?
O1 C16 1.421(3) . ?
C2 C1 1.407(3) . ?
C2 C3 1.408(3) . ?
C2 C8 1.420(3) . ?
C1 C7 1.417(3) 2_566 ?
C1 C3 1.424(3) 2_566 ?
C3 C4 1.418(3) . ?
C3 C1 1.424(3) 2_566 ?
C24 C23 1.378(3) . ?
C24 C19 1.389(3) . ?
C19 C20 1.387(4) . ?
C19 C18 1.433(3) . ?
C4 C5 1.364(3) . ?
C4 H4 0.9300 . ?
C8 C9 1.198(3) . ?
C5 C6 1.419(3) . ?
C5 C17 1.434(3) . ?
C9 C10 1.425(3) . ?
C18 C17 1.188(3) . ?
C7 C6 1.356(3) . ?
C7 C1 1.417(3) 2_566 ?
C7 H7 0.9300 . ?
C10 C11 1.389(4) . ?
C10 C15 1.396(4) . ?
C6 H6 0.9300 . ?
C15 C14 1.375(4) . ?
C23 C22 1.387(4) . ?
C23 H23 0.9300 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9300 . ?
C20 C21 1.371(4) . ?
C20 H20 0.9300 . ?
C22 C21 1.350(4) . ?
C22 H22 0.9300 . ?
C13 C14 1.358(5) . ?
C13 C12 1.367(5) . ?
C13 H13 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?
C21 H21 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
C24 O2 C25 117.8(2) . . ?
C15 O1 C16 118.8(2) . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 C8 120.9(2) . . ?
C3 C2 C8 118.95(19) . . ?
C2 C1 C7 121.8(2) . 2_566 ?
C2 C1 C3 119.7(2) . 2_566 ?
C7 C1 C3 118.43(19) 2_566 2_566 ?
C2 C3 C4 121.4(2) . . ?
C2 C3 C1 120.10(19) . 2_566 ?
C4 C3 C1 118.5(2) . 2_566 ?
O2 C24 C23 124.1(2) . . ?
O2 C24 C19 115.6(2) . . ?
C23 C24 C19 120.3(3) . . ?
C20 C19 C24 118.6(2) . . ?
C20 C19 C18 120.5(2) . . ?
C24 C19 C18 120.9(2) . . ?
C5 C4 C3 121.6(2) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C9 C8 C2 175.9(2) . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 C17 119.8(2) . . ?
C6 C5 C17 120.6(2) . . ?
C8 C9 C10 177.6(3) . . ?
C17 C18 C19 176.3(3) . . ?
C6 C7 C1 121.6(2) . 2_566 ?
C6 C7 H7 119.2 . . ?
C1 C7 H7 119.2 2_566 . ?
C11 C10 C15 118.2(2) . . ?
C11 C10 C9 122.0(2) . . ?
C15 C10 C9 119.9(2) . . ?
C18 C17 C5 177.2(3) . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O1 C15 C14 124.7(3) . . ?
O1 C15 C10 115.1(2) . . ?
C14 C15 C10 120.2(3) . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C21 C22 C23 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.032
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane and Methanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_adkiannch3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2070947'
loop_
_audit_author_name
_audit_author_address
'Khadimul Islam'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
4,4',4'',4'''-(anthracene-2,6,9,10-tetrayltetrakis(ethyne-2,1-diyl))tetrakis(N,N-dimethylaniline)
_chemical_name_common            TDMAEA
_chemical_melting_point          ?
_chemical_formula_moiety         C54H46N4
_chemical_formula_sum            'C54 H46 N4'
_chemical_formula_weight         750.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2771(9)
_cell_length_b                   9.6139(8)
_cell_length_c                   14.3349(14)
_cell_angle_alpha                71.119(3)
_cell_angle_beta                 86.812(4)
_cell_angle_gamma                61.782(3)
_cell_volume                     1058.66(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3727
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needles
_exptl_crystal_colour            maroon
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             412
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25895
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3727
_reflns_number_gt                2056
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.3950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3727
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1939
_refine_ls_wR_factor_gt          0.1555
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_restrained_S_all      0.869
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3953(3) 0.3817(2) 0.65788(18) 0.0740(7) Uani 1 1 d . . .
C1 C 0.9669(3) 0.9474(3) 0.5994(2) 0.0627(7) Uani 1 1 d . . .
C3 C 0.9466(3) 0.9576(3) 0.4278(2) 0.0622(7) Uani 1 1 d . . .
C4 C 0.8983(3) 0.9157(3) 0.3534(2) 0.0705(8) Uani 1 1 d . . .
H004 H 0.8429 0.8534 0.3708 0.085 Uiso 1 1 calc R . .
C2 C 0.9139(3) 0.9069(3) 0.5268(2) 0.0627(7) Uani 1 1 d . . .
C7 C 1.0610(3) 1.1025(3) 0.3000(2) 0.0730(8) Uani 1 1 d . . .
H006 H 1.1148 1.1662 0.2808 0.088 Uiso 1 1 calc R . .
C13 C 0.4825(3) 0.4677(3) 0.63705(19) 0.0588(7) Uani 1 1 d . . .
C10 C 0.6603(3) 0.6473(3) 0.59366(19) 0.0605(7) Uani 1 1 d . . .
C9 C 0.7505(3) 0.7387(3) 0.5719(2) 0.0671(7) Uani 1 1 d . . .
C15 C 0.4929(3) 0.7267(3) 0.5646(2) 0.0669(7) Uani 1 1 d . . .
H00A H 0.4381 0.8415 0.5301 0.080 Uiso 1 1 calc R . .
C8 C 0.8256(3) 0.8143(3) 0.5529(2) 0.0681(7) Uani 1 1 d . . .
C14 C 0.4057(3) 0.6403(3) 0.5853(2) 0.0662(7) Uani 1 1 d . . .
H00C H 0.2933 0.6977 0.5645 0.079 Uiso 1 1 calc R . .
C5 C 0.9296(3) 0.9628(3) 0.2573(3) 0.0738(8) Uani 1 1 d . . .
C18 C 0.8868(4) 0.9078(4) 0.1863(3) 0.0819(9) Uani 1 1 d . . .
C6 C 1.0119(4) 1.0608(3) 0.2306(2) 0.0786(8) Uani 1 1 d . . .
H00F H 1.0320 1.0964 0.1652 0.094 Uiso 1 1 calc R . .
C11 C 0.7365(3) 0.4771(3) 0.6450(2) 0.0726(8) Uani 1 1 d . . .
H00G H 0.8488 0.4204 0.6659 0.087 Uiso 1 1 calc R . .
C12 C 0.6505(3) 0.3893(3) 0.6661(2) 0.0721(8) Uani 1 1 d . . .
H00H H 0.7060 0.2746 0.7007 0.087 Uiso 1 1 calc R . .
C20 C 0.8068(4) 0.7816(4) 0.0736(2) 0.0796(8) Uani 1 1 d . . .
C19 C 0.8526(4) 0.8521(4) 0.1337(3) 0.0858(9) Uani 1 1 d . . .
C17 C 0.2207(3) 0.4670(4) 0.6289(3) 0.0892(10) Uani 1 1 d . . .
H00D H 0.1668 0.5529 0.6583 0.134 Uiso 1 1 calc R . .
H00E H 0.1799 0.3881 0.6511 0.134 Uiso 1 1 calc R . .
H1 H 0.1989 0.5168 0.5579 0.134 Uiso 1 1 calc R . .
N2 N 0.6496(4) 0.5766(4) -0.0895(2) 0.1128(10) Uani 1 1 d . . .
C16 C 0.4760(4) 0.2041(3) 0.7087(3) 0.1044(12) Uani 1 1 d . . .
H00K H 0.5619 0.1494 0.6722 0.157 Uiso 1 1 calc R . .
H00L H 0.3975 0.1643 0.7143 0.157 Uiso 1 1 calc R . .
H00M H 0.5228 0.1796 0.7739 0.157 Uiso 1 1 calc R . .
C23 C 0.7029(4) 0.6431(4) -0.0365(2) 0.0873(9) Uani 1 1 d . . .
C25 C 0.7095(5) 0.8769(4) -0.0145(3) 0.1025(11) Uani 1 1 d . . .
H00O H 0.6766 0.9909 -0.0388 0.123 Uiso 1 1 calc R . .
C24 C 0.6580(5) 0.8113(5) -0.0687(3) 0.1107(12) Uani 1 1 d . . .
H00P H 0.5912 0.8817 -0.1285 0.133 Uiso 1 1 calc R . .
C22 C 0.8053(5) 0.5442(4) 0.0526(3) 0.1132(13) Uani 1 1 d . . .
H00Q H 0.8405 0.4296 0.0768 0.136 Uiso 1 1 calc R . .
C21 C 0.8545(5) 0.6133(4) 0.1048(3) 0.1176(13) Uani 1 1 d . . .
H00R H 0.9232 0.5437 0.1641 0.141 Uiso 1 1 calc R . .
C26 C 0.7074(5) 0.3980(5) -0.0600(3) 0.1275(14) Uani 1 1 d . . .
H2 H 0.8218 0.3417 -0.0687 0.191 Uiso 1 1 calc R . .
H00S H 0.6450 0.3778 -0.1002 0.191 Uiso 1 1 calc R . .
H00T H 0.6936 0.3563 0.0085 0.191 Uiso 1 1 calc R . .
C27 C 0.5300(6) 0.6866(6) -0.1763(3) 0.1548(19) Uani 1 1 d . . .
H00U H 0.4292 0.7602 -0.1572 0.232 Uiso 1 1 calc R . .
H00V H 0.5095 0.6208 -0.2064 0.232 Uiso 1 1 calc R . .
H00W H 0.5718 0.7518 -0.2230 0.232 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C13 1.368(3) . ?
N1 C16 1.433(3) . ?
N1 C17 1.438(3) . ?
C1 C2 1.406(4) . ?
C1 C7 1.415(4) 2_776 ?
C1 C3 1.434(3) 2_776 ?
C3 C2 1.410(4) . ?
C3 C4 1.415(4) . ?
C3 C1 1.434(3) 2_776 ?
C4 C5 1.366(4) . ?
C4 H004 0.9300 . ?
C2 C8 1.429(3) . ?
C7 C6 1.356(4) . ?
C7 C1 1.415(4) 2_776 ?
C7 H006 0.9300 . ?
C13 C12 1.388(3) . ?
C13 C14 1.399(3) . ?
C10 C11 1.379(3) . ?
C10 C15 1.383(3) . ?
C10 C9 1.434(3) . ?
C9 C8 1.191(3) . ?
C15 C14 1.372(3) . ?
C15 H00A 0.9300 . ?
C14 H00C 0.9300 . ?
C5 C6 1.425(4) . ?
C5 C18 1.436(4) . ?
C18 C19 1.186(4) . ?
C6 H00F 0.9300 . ?
C11 C12 1.373(3) . ?
C11 H00G 0.9300 . ?
C12 H00H 0.9300 . ?
C20 C25 1.358(4) . ?
C20 C21 1.375(4) . ?
C20 C19 1.439(4) . ?
C17 H00D 0.9600 . ?
C17 H00E 0.9600 . ?
C17 H1 0.9600 . ?
N2 C23 1.373(4) . ?
N2 C27 1.446(5) . ?
N2 C26 1.449(4) . ?
C16 H00K 0.9600 . ?
C16 H00L 0.9600 . ?
C16 H00M 0.9600 . ?
C23 C24 1.379(4) . ?
C23 C22 1.390(4) . ?
C25 C24 1.368(4) . ?
C25 H00O 0.9300 . ?
C24 H00P 0.9300 . ?
C22 C21 1.362(4) . ?
C22 H00Q 0.9300 . ?
C21 H00R 0.9300 . ?
C26 H2 0.9600 . ?
C26 H00S 0.9600 . ?
C26 H00T 0.9600 . ?
C27 H00U 0.9600 . ?
C27 H00V 0.9600 . ?
C27 H00W 0.9600 . ?

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 C16 120.8(2) . . ?
C13 N1 C17 120.9(2) . . ?
C16 N1 C17 118.3(2) . . ?
C2 C1 C7 122.6(2) . 2_776 ?
C2 C1 C3 119.6(3) . 2_776 ?
C7 C1 C3 117.8(3) 2_776 2_776 ?
C2 C3 C4 121.9(2) . . ?
C2 C3 C1 119.9(2) . 2_776 ?
C4 C3 C1 118.2(3) . 2_776 ?
C5 C4 C3 122.8(2) . . ?
C5 C4 H004 118.6 . . ?
C3 C4 H004 118.6 . . ?
C1 C2 C3 120.5(2) . . ?
C1 C2 C8 120.0(3) . . ?
C3 C2 C8 119.5(2) . . ?
C6 C7 C1 122.3(2) . 2_776 ?
C6 C7 H006 118.9 . . ?
C1 C7 H006 118.9 2_776 . ?
N1 C13 C12 122.1(2) . . ?
N1 C13 C14 121.2(2) . . ?
C12 C13 C14 116.6(2) . . ?
C11 C10 C15 117.3(2) . . ?
C11 C10 C9 121.5(2) . . ?
C15 C10 C9 121.2(2) . . ?
C8 C9 C10 179.3(3) . . ?
C14 C15 C10 121.6(2) . . ?
C14 C15 H00A 119.2 . . ?
C10 C15 H00A 119.2 . . ?
C9 C8 C2 178.1(3) . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H00C 119.4 . . ?
C13 C14 H00C 119.4 . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 C18 120.4(3) . . ?
C6 C5 C18 121.2(3) . . ?
C19 C18 C5 175.0(3) . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H00F 119.8 . . ?
C5 C6 H00F 119.8 . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H00G 119.2 . . ?
C10 C11 H00G 119.2 . . ?
C11 C12 C13 121.6(2) . . ?
C11 C12 H00H 119.2 . . ?
C13 C12 H00H 119.2 . . ?
C25 C20 C21 116.2(3) . . ?
C25 C20 C19 122.5(3) . . ?
C21 C20 C19 121.3(3) . . ?
C18 C19 C20 177.2(3) . . ?
N1 C17 H00D 109.5 . . ?
N1 C17 H00E 109.5 . . ?
H00D C17 H00E 109.5 . . ?
N1 C17 H1 109.5 . . ?
H00D C17 H1 109.5 . . ?
H00E C17 H1 109.5 . . ?
C23 N2 C27 119.8(3) . . ?
C23 N2 C26 121.9(3) . . ?
C27 N2 C26 118.3(3) . . ?
N1 C16 H00K 109.5 . . ?
N1 C16 H00L 109.5 . . ?
H00K C16 H00L 109.5 . . ?
N1 C16 H00M 109.5 . . ?
H00K C16 H00M 109.5 . . ?
H00L C16 H00M 109.5 . . ?
N2 C23 C24 121.9(3) . . ?
N2 C23 C22 121.7(3) . . ?
C24 C23 C22 116.4(3) . . ?
C20 C25 C24 122.4(3) . . ?
C20 C25 H00O 118.8 . . ?
C24 C25 H00O 118.8 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H00P 119.3 . . ?
C23 C24 H00P 119.3 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H00Q 119.7 . . ?
C23 C22 H00Q 119.7 . . ?
C22 C21 C20 122.8(3) . . ?
C22 C21 H00R 118.6 . . ?
C20 C21 H00R 118.6 . . ?
N2 C26 H2 109.5 . . ?
N2 C26 H00S 109.5 . . ?
H2 C26 H00S 109.5 . . ?
N2 C26 H00T 109.5 . . ?
H2 C26 H00T 109.5 . . ?
H00S C26 H00T 109.5 . . ?
N2 C27 H00U 109.5 . . ?
N2 C27 H00V 109.5 . . ?
H00U C27 H00V 109.5 . . ?
N2 C27 H00W 109.5 . . ?
H00U C27 H00W 109.5 . . ?
H00V C27 H00W 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.031
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane and Methanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_adkhdann_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2086685'
loop_
_audit_author_name
_audit_author_address
'Khadimul Islam'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-05-29 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1,4-di(anthracen-9-yl)buta-1,3-diyne
_chemical_name_common            1,4-di(anthracen-9-yl)buta-1,3-diyne
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H18'
_chemical_formula_sum            'C32 H18'
_chemical_formula_weight         402.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   11.162(3)
_cell_length_b                   11.978(3)
_cell_length_c                   15.916(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2128.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3065
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12932
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1338
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3065
_reflns_number_gt                1427
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1959P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3065
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.2674
_refine_ls_wR_factor_gt          0.2009
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_restrained_S_all      0.790
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C 0.3177(3) 0.7265(3) 0.2604(2) 0.0508(9) Uani 1 1 d . . .
C002 C 0.2775(3) 0.5956(3) 0.37509(19) 0.0485(8) Uani 1 1 d . . .
C003 C 0.3512(3) 0.6308(2) 0.30799(19) 0.0473(8) Uani 1 1 d . . .
C004 C 0.1709(3) 0.6535(3) 0.3946(2) 0.0500(8) Uani 1 1 d . . .
C005 C 0.3105(3) 0.5014(3) 0.4234(2) 0.0571(9) Uani 1 1 d . . .
C006 C 0.4065(3) 0.2576(3) 0.5528(2) 0.0637(11) Uani 1 1 d . . .
C007 C 0.4590(3) 0.5752(3) 0.2861(2) 0.0575(9) Uani 1 1 d . . .
H007 H 0.4839 0.5140 0.3174 0.069 Uiso 1 1 calc R . .
C008 C 0.3394(3) 0.4218(3) 0.4647(2) 0.0630(10) Uani 1 1 d . . .
C009 C 0.1397(3) 0.7495(3) 0.3462(2) 0.0546(9) Uani 1 1 d . . .
C00A C 0.2131(3) 0.7836(3) 0.2813(2) 0.0583(10) Uani 1 1 d . . .
H00A H 0.1921 0.8466 0.2505 0.070 Uiso 1 1 calc R . .
C00B C 0.0925(3) 0.6190(3) 0.4599(2) 0.0622(10) Uani 1 1 d . . .
H00B H 0.1125 0.5574 0.4927 0.075 Uiso 1 1 calc R . .
C00C C 0.4554(4) 0.1640(3) 0.5956(3) 0.0669(11) Uani 1 1 d . . .
C00D C 0.3921(4) 0.7592(3) 0.1926(2) 0.0640(10) Uani 1 1 d . . .
H00D H 0.3705 0.8210 0.1607 0.077 Uiso 1 1 calc R . .
C00E C 0.0311(4) 0.8062(3) 0.3665(3) 0.0687(11) Uani 1 1 d . . .
H00E H 0.0096 0.8698 0.3366 0.082 Uiso 1 1 calc R . .
C00F C 0.4927(4) 0.7039(3) 0.1731(2) 0.0691(11) Uani 1 1 d . . .
H00F H 0.5401 0.7276 0.1284 0.083 Uiso 1 1 calc R . .
C00G C -0.0109(4) 0.6747(4) 0.4750(3) 0.0722(11) Uani 1 1 d . . .
H00G H -0.0624 0.6497 0.5170 0.087 Uiso 1 1 calc R . .
C00H C 0.5261(3) 0.6101(3) 0.2202(2) 0.0673(10) Uani 1 1 d . . .
H00H H 0.5953 0.5712 0.2060 0.081 Uiso 1 1 calc R . .
C00I C 0.3738(4) 0.3326(4) 0.5109(3) 0.0738(12) Uani 1 1 d . . .
C00J C 0.4008(4) 0.1225(3) 0.6676(3) 0.0717(12) Uani 1 1 d . . .
C00K C 0.5641(4) 0.1161(3) 0.5632(3) 0.0751(13) Uani 1 1 d . . .
C00L C -0.0411(4) 0.7687(4) 0.4286(3) 0.0771(13) Uani 1 1 d . . .
H00L H -0.1119 0.8065 0.4405 0.092 Uiso 1 1 calc R . .
C00M C 0.2952(7) 0.0343(6) 0.8123(4) 0.128(3) Uani 1 1 d . . .
H00M H 0.2598 0.0038 0.8599 0.154 Uiso 1 1 calc R . .
C00N C 0.2977(5) 0.1705(4) 0.7017(3) 0.0920(16) Uani 1 1 d . . .
H00N H 0.2650 0.2325 0.6750 0.110 Uiso 1 1 calc R . .
C00O C 0.5583(6) -0.0170(4) 0.6745(4) 0.107(2) Uani 1 1 d . . .
H00O H 0.5917 -0.0791 0.7005 0.128 Uiso 1 1 calc R . .
C00P C 0.4517(6) 0.0271(4) 0.7088(3) 0.0942(17) Uani 1 1 d . . .
C00Q C 0.6155(5) 0.0254(4) 0.6060(4) 0.0948(17) Uani 1 1 d . . .
C00R C 0.6231(4) 0.1584(4) 0.4924(3) 0.0891(14) Uani 1 1 d . . .
H00R H 0.5902 0.2189 0.4639 0.107 Uiso 1 1 calc R . .
C00S C 0.2420(5) 0.1309(5) 0.7727(4) 0.123(2) Uani 1 1 d . . .
H00S H 0.1735 0.1645 0.7942 0.148 Uiso 1 1 calc R . .
C00T C 0.7269(6) -0.0204(5) 0.5732(5) 0.120(2) Uani 1 1 d . . .
H00T H 0.7614 -0.0819 0.5993 0.143 Uiso 1 1 calc R . .
C00U C 0.3940(8) -0.0111(6) 0.7813(4) 0.137(3) Uani 1 1 d . . .
H00U H 0.4269 -0.0718 0.8095 0.164 Uiso 1 1 calc R . .
C00V C 0.7800(7) 0.0244(7) 0.5062(6) 0.133(2) Uani 1 1 d . . .
H00V H 0.8529 -0.0039 0.4875 0.160 Uiso 1 1 calc R . .
C00W C 0.7269(5) 0.1131(5) 0.4644(4) 0.117(2) Uani 1 1 d . . .
H00W H 0.7631 0.1420 0.4165 0.140 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C00A 1.393(5) . ?
C001 C00D 1.417(5) . ?
C001 C003 1.424(4) . ?
C002 C004 1.412(5) . ?
C002 C003 1.413(5) . ?
C002 C005 1.414(5) . ?
C003 C007 1.418(5) . ?
C004 C00B 1.421(5) . ?
C004 C009 1.426(5) . ?
C005 C008 1.202(5) . ?
C006 C00I 1.177(5) . ?
C006 C00C 1.420(5) . ?
C007 C00H 1.355(5) . ?
C007 H007 0.9300 . ?
C008 C00I 1.353(5) . ?
C009 C00A 1.381(5) . ?
C009 C00E 1.427(5) . ?
C00A H00A 0.9300 . ?
C00B C00G 1.356(5) . ?
C00B H00B 0.9300 . ?
C00C C00J 1.390(6) . ?
C00C C00K 1.438(6) . ?
C00D C00F 1.341(5) . ?
C00D H00D 0.9300 . ?
C00E C00L 1.352(6) . ?
C00E H00E 0.9300 . ?
C00F C00H 1.401(5) . ?
C00F H00F 0.9300 . ?
C00G C00L 1.388(6) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00J C00N 1.396(7) . ?
C00J C00P 1.434(6) . ?
C00K C00R 1.400(7) . ?
C00K C00Q 1.405(6) . ?
C00L H00L 0.9300 . ?
C00M C00U 1.324(11) . ?
C00M C00S 1.445(9) . ?
C00M H00M 0.9300 . ?
C00N C00S 1.374(7) . ?
C00N H00N 0.9300 . ?
C00O C00Q 1.361(8) . ?
C00O C00P 1.412(8) . ?
C00O H00O 0.9300 . ?
C00P C00U 1.399(9) . ?
C00Q C00T 1.456(9) . ?
C00R C00W 1.355(7) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T C00V 1.332(9) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V C00W 1.387(9) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A C001 C00D 122.5(3) . . ?
C00A C001 C003 119.3(3) . . ?
C00D C001 C003 118.3(3) . . ?
C004 C002 C003 120.7(3) . . ?
C004 C002 C005 119.5(3) . . ?
C003 C002 C005 119.8(3) . . ?
C002 C003 C007 122.7(3) . . ?
C002 C003 C001 119.3(3) . . ?
C007 C003 C001 118.1(3) . . ?
C002 C004 C00B 122.4(3) . . ?
C002 C004 C009 118.9(3) . . ?
C00B C004 C009 118.6(3) . . ?
C008 C005 C002 179.5(4) . . ?
C00I C006 C00C 173.2(4) . . ?
C00H C007 C003 121.0(3) . . ?
C00H C007 H007 119.5 . . ?
C003 C007 H007 119.5 . . ?
C005 C008 C00I 179.0(4) . . ?
C00A C009 C004 119.8(3) . . ?
C00A C009 C00E 122.2(3) . . ?
C004 C009 C00E 118.0(3) . . ?
C009 C00A C001 122.1(3) . . ?
C009 C00A H00A 119.0 . . ?
C001 C00A H00A 119.0 . . ?
C00G C00B C004 120.7(4) . . ?
C00G C00B H00B 119.6 . . ?
C004 C00B H00B 119.6 . . ?
C00J C00C C006 120.6(4) . . ?
C00J C00C C00K 121.5(4) . . ?
C006 C00C C00K 117.9(4) . . ?
C00F C00D C001 122.1(3) . . ?
C00F C00D H00D 119.0 . . ?
C001 C00D H00D 119.0 . . ?
C00L C00E C009 120.9(4) . . ?
C00L C00E H00E 119.6 . . ?
C009 C00E H00E 119.6 . . ?
C00D C00F C00H 119.7(3) . . ?
C00D C00F H00F 120.2 . . ?
C00H C00F H00F 120.2 . . ?
C00B C00G C00L 120.8(4) . . ?
C00B C00G H00G 119.6 . . ?
C00L C00G H00G 119.6 . . ?
C007 C00H C00F 121.0(3) . . ?
C007 C00H H00H 119.5 . . ?
C00F C00H H00H 119.5 . . ?
C006 C00I C008 177.6(5) . . ?
C00C C00J C00N 122.3(4) . . ?
C00C C00J C00P 119.2(5) . . ?
C00N C00J C00P 118.5(4) . . ?
C00R C00K C00Q 118.6(5) . . ?
C00R C00K C00C 122.7(4) . . ?
C00Q C00K C00C 118.6(5) . . ?
C00E C00L C00G 121.0(4) . . ?
C00E C00L H00L 119.5 . . ?
C00G C00L H00L 119.5 . . ?
C00U C00M C00S 120.6(6) . . ?
C00U C00M H00M 119.7 . . ?
C00S C00M H00M 119.7 . . ?
C00S C00N C00J 123.4(5) . . ?
C00S C00N H00N 118.3 . . ?
C00J C00N H00N 118.3 . . ?
C00Q C00O C00P 124.4(5) . . ?
C00Q C00O H00O 117.8 . . ?
C00P C00O H00O 117.8 . . ?
C00U C00P C00O 125.8(6) . . ?
C00U C00P C00J 117.1(7) . . ?
C00O C00P C00J 117.1(5) . . ?
C00O C00Q C00K 119.0(6) . . ?
C00O C00Q C00T 123.2(6) . . ?
C00K C00Q C00T 117.7(6) . . ?
C00W C00R C00K 121.5(6) . . ?
C00W C00R H00R 119.3 . . ?
C00K C00R H00R 119.3 . . ?
C00N C00S C00M 116.7(6) . . ?
C00N C00S H00S 121.7 . . ?
C00M C00S H00S 121.7 . . ?
C00V C00T C00Q 121.1(6) . . ?
C00V C00T H00T 119.5 . . ?
C00Q C00T H00T 119.5 . . ?
C00M C00U C00P 123.8(7) . . ?
C00M C00U H00U 118.1 . . ?
C00P C00U H00U 118.1 . . ?
C00T C00V C00W 120.1(7) . . ?
C00T C00V H00V 119.9 . . ?
C00W C00V H00V 119.9 . . ?
C00R C00W C00V 121.0(7) . . ?
C00R C00W H00W 119.5 . . ?
C00V C00W H00W 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.815
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.815
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.029
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane + Dichloromethane'
####################################################################### 
# 
# 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_anphch3_b
_database_code_depnum_ccdc_archive 'CCDC 2070945'
loop_
_audit_author_name
_audit_author_address
'Khadimul Islam'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        2,6,9,10-tetrakis(p-tolylethynyl)anthracene
_chemical_name_common            TTEA
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H34'
_chemical_formula_sum            'C50 H34'
_chemical_formula_weight         634.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P c'

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

_cell_length_a                   14.929(3)
_cell_length_b                   11.922(3)
_cell_length_c                   10.529(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.393(7)
_cell_angle_gamma                90.00
_cell_volume                     1872.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    45579
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45579
_diffrn_reflns_av_R_equivalents  0.1745
_diffrn_reflns_av_sigmaI/netI    0.1288
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6588
_reflns_number_gt                3080
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1015P)²+0.5480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -5(10)
_refine_ls_number_reflns         6588
_refine_ls_number_parameters     455
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1812
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2604
_refine_ls_wR_factor_gt          0.1984
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.326
_refine_ls_shift/su_mean         0.073

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.5825(4) 0.3061(7) 0.4598(6) 0.0415(19) Uani 1 1 d . . .
C17 C 0.6236(5) 0.1752(7) 0.0279(7) 0.054(2) Uani 1 1 d . . .
C7 C 0.6088(4) 0.3958(8) 0.6668(7) 0.057(2) Uani 1 1 d . . .
H003 H 0.5921 0.4091 0.7496 0.068 Uiso 1 1 calc R . .
C9 C 0.4823(4) 0.2669(8) 0.6305(7) 0.048(2) Uani 1 1 d . . .
C11 C 0.3559(5) 0.1345(8) 0.5922(7) 0.051(2) Uani 1 1 d . . .
H005 H 0.3430 0.1386 0.6777 0.061 Uiso 1 1 calc R . .
C8 C 0.5589(4) 0.3255(7) 0.5867(7) 0.0450(19) Uani 1 1 d . . .
C15 C 0.5617(5) 0.2120(8) 0.2521(7) 0.057(2) Uani 1 1 d . . .
C12 C 0.3013(5) 0.0714(8) 0.5149(7) 0.062(2) Uani 1 1 d . . .
C21 C 0.7337(8) 0.2120(12) -0.1279(10) 0.104(4) Uani 1 1 d . . .
H009 H 0.7792 0.2578 -0.1560 0.125 Uiso 1 1 calc R . .
C24 C 0.7920(5) 0.4820(9) 0.4531(8) 0.061(2) Uani 1 1 d . . .
C16 C 0.5894(6) 0.1976(9) 0.1474(8) 0.066(2) Uani 1 1 d . . .
C6 C 0.6850(4) 0.4461(8) 0.6196(7) 0.063(2) Uani 1 1 d . . .
H00C H 0.7205 0.4911 0.6734 0.075 Uiso 1 1 calc R . .
C19 C 0.6236(9) 0.0801(9) -0.1727(10) 0.105(4) Uani 1 1 d . . .
H00D H 0.5946 0.0320 -0.2305 0.126 Uiso 1 1 calc R . .
C20 C 0.7016(6) 0.1316(11) -0.2072(9) 0.077(3) Uani 1 1 d . . .
C13 C 0.3293(5) 0.0525(8) 0.3851(7) 0.061(2) Uani 1 1 d . . .
H00F H 0.2963 0.0049 0.3311 0.074 Uiso 1 1 calc R . .
C1 C 0.4585(5) 0.1785(8) 0.4232(7) 0.053(2) Uani 1 1 d . . .
C26 C 0.9362(5) 0.5589(8) 0.3551(8) 0.066(2) Uani 1 1 d . . .
C4 C 0.6626(5) 0.3589(8) 0.4175(8) 0.057(2) Uani 1 1 d . . .
H00I H 0.6828 0.3439 0.3368 0.069 Uiso 1 1 calc R . .
C44 C 0.0759(5) -0.0680(11) 0.6534(9) 0.089(4) Uani 1 1 d . . .
C34 C 0.4260(6) 0.3046(8) 0.8583(7) 0.056(2) Uani 1 1 d . . .
C2 C 0.5337(5) 0.2315(8) 0.3767(7) 0.053(2) Uani 1 1 d . . .
C5 C 0.7092(4) 0.4314(8) 0.4969(7) 0.056(2) Uani 1 1 d . . .
C47 C -0.0770(7) -0.1459(8) 0.7649(11) 0.095(3) Uani 1 1 d . . .
C25 C 0.8572(6) 0.5173(9) 0.4112(8) 0.073(3) Uani 1 1 d . . .
C40 C 0.3209(6) 0.2643(8) 1.0244(7) 0.074(3) Uani 1 1 d . . .
H00P H 0.3003 0.2032 0.9766 0.089 Uiso 1 1 calc R . .
C43 C 0.1561(5) -0.0210(9) 0.6010(9) 0.074(3) Uani 1 1 d . . .
C18 C 0.5861(6) 0.0970(10) -0.0545(8) 0.091(3) Uani 1 1 d . . .
H00R H 0.5363 0.0557 -0.0319 0.109 Uiso 1 1 calc R . .
C38 C 0.3202(8) 0.3653(10) 1.2196(8) 0.085(3) Uani 1 1 d . . .
C33 C 0.4521(5) 0.2864(8) 0.7575(8) 0.055(2) Uani 1 1 d . . .
C36 C 0.4264(6) 0.4031(9) 1.0652(8) 0.076(3) Uani 1 1 d . . .
H00U H 0.4769 0.4427 1.0424 0.091 Uiso 1 1 calc R . .
C22 C 0.7032(6) 0.2309(11) -0.0060(9) 0.101(4) Uani 1 1 d . . .
H00V H 0.7339 0.2784 0.0508 0.121 Uiso 1 1 calc R . .
C42 C 0.2251(6) 0.0199(9) 0.5596(8) 0.070(3) Uani 1 1 d . . .
C10 C 0.4315(5) 0.1946(8) 0.5509(7) 0.057(2) Uani 1 1 d . . .
C35 C 0.3892(5) 0.3243(8) 0.9827(7) 0.066(3) Uani 1 1 d . . .
C23 C 0.7357(8) 0.1126(12) -0.3379(9) 0.128(5) Uani 1 1 d . . .
H00A H 0.6898 0.0772 -0.3905 0.191 Uiso 1 1 calc R . .
H2 H 0.7876 0.0651 -0.3320 0.191 Uiso 1 1 calc R . .
H00E H 0.7513 0.1833 -0.3745 0.191 Uiso 1 1 calc R . .
C49 C 0.0110(9) -0.1127(16) 0.5871(10) 0.196(9) Uani 1 1 d . . .
H010 H 0.0136 -0.1199 0.4994 0.235 Uiso 1 1 calc R . .
C37 C 0.3903(6) 0.4238(9) 1.1788(8) 0.078(3) Uani 1 1 d . . .
H011 H 0.4149 0.4803 1.2302 0.093 Uiso 1 1 calc R . .
C50 C -0.1637(10) -0.1892(16) 0.8225(17) 0.230(10) Uani 1 1 d . . .
H01A H -0.2114 -0.1892 0.7584 0.345 Uiso 1 1 calc R . .
H01B H -0.1794 -0.1413 0.8914 0.345 Uiso 1 1 calc R . .
H01C H -0.1543 -0.2642 0.8536 0.345 Uiso 1 1 calc R . .
C14 C 0.4007(6) 0.1028(8) 0.3451(7) 0.067(3) Uani 1 1 d . . .
H013 H 0.4161 0.0899 0.2617 0.081 Uiso 1 1 calc R . .
C31 C 0.9988(10) 0.602(2) 0.4134(18) 0.261(13) Uani 1 1 d . . .
H014 H 0.9932 0.6091 0.5007 0.313 Uiso 1 1 calc R . .
C41 C 0.2772(9) 0.3892(10) 1.3453(9) 0.116(5) Uani 1 1 d . . .
H01D H 0.2198 0.3532 1.3461 0.174 Uiso 1 1 calc R . .
H01E H 0.2698 0.4687 1.3550 0.174 Uiso 1 1 calc R . .
H01F H 0.3150 0.3609 1.4140 0.174 Uiso 1 1 calc R . .
C48 C -0.0632(13) -0.1499(19) 0.6504(19) 0.280(14) Uani 1 1 d . . .
H016 H -0.1087 -0.1822 0.5995 0.336 Uiso 1 1 calc R . .
C39 C 0.2796(7) 0.2893(10) 1.1358(9) 0.096(4) Uani 1 1 d . . .
H017 H 0.2255 0.2557 1.1543 0.115 Uiso 1 1 calc R . .
C29 C 1.0915(7) 0.6341(15) 0.2416(13) 0.156(7) Uani 1 1 d . . .
C28 C 1.0218(11) 0.615(3) 0.1815(13) 0.302(17) Uani 1 1 d . . .
H019 H 1.0205 0.6249 0.0939 0.362 Uiso 1 1 calc R . .
C27 C 0.9425(9) 0.578(2) 0.2382(11) 0.292(15) Uani 1 1 d . . .
H01G H 0.8918 0.5664 0.1854 0.350 Uiso 1 1 calc R . .
C32 C 1.1765(6) 0.6797(13) 0.1832(12) 0.142(6) Uani 1 1 d . . .
H4 H 1.2152 0.6184 0.1633 0.212 Uiso 1 1 calc R . .
H01I H 1.2071 0.7288 0.2428 0.212 Uiso 1 1 calc R . .
H01J H 1.1605 0.7204 0.1069 0.212 Uiso 1 1 calc R . .
C46 C -0.0189(11) -0.086(3) 0.8178(13) 0.38(2) Uani 1 1 d . . .
H01K H -0.0264 -0.0702 0.9032 0.451 Uiso 1 1 calc R . .
C45 C 0.0541(12) -0.041(2) 0.7659(14) 0.368(19) Uani 1 1 d . . .
H01L H 0.0892 0.0095 0.8126 0.441 Uiso 1 1 calc R . .
C30 C 1.0803(7) 0.645(2) 0.3644(13) 0.223(10) Uani 1 1 d . . .
H3 H 1.1238 0.6787 0.4174 0.268 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 C8 1.415(9) . ?
C3 C2 1.425(10) . ?
C3 C4 1.439(10) . ?
C17 C18 1.377(11) . ?
C17 C16 1.402(11) . ?
C17 C22 1.420(11) . ?
C7 C8 1.385(11) . ?
C7 C6 1.396(11) . ?
C7 H003 0.9300 . ?
C9 C10 1.402(11) . ?
C9 C8 1.433(10) . ?
C9 C33 1.447(11) . ?
C11 C12 1.355(11) . ?
C11 C10 1.421(10) . ?
C11 H005 0.9300 . ?
C15 C16 1.205(10) . ?
C15 C2 1.414(10) . ?
C12 C42 1.392(12) . ?
C12 C13 1.463(10) . ?
C21 C20 1.347(15) . ?
C21 C22 1.398(13) . ?
C21 H009 0.9300 . ?
C24 C25 1.164(10) . ?
C24 C5 1.467(10) . ?
C6 C5 1.367(11) . ?
C6 H00C 0.9300 . ?
C19 C20 1.378(14) . ?
C19 C18 1.400(12) . ?
C19 H00D 0.9300 . ?
C20 C23 1.504(12) . ?
C13 C14 1.309(11) . ?
C13 H00F 0.9300 . ?
C1 C2 1.394(10) . ?
C1 C10 1.433(10) . ?
C1 C14 1.475(11) . ?
C26 C31 1.212(16) . ?
C26 C27 1.259(13) . ?
C26 C25 1.430(12) . ?
C4 C5 1.371(12) . ?
C4 H00I 0.9300 . ?
C44 C45 1.282(15) . ?
C44 C49 1.287(13) . ?
C44 C43 1.451(12) . ?
C34 C33 1.166(10) . ?
C34 C35 1.460(11) . ?
C47 C48 1.232(18) . ?
C47 C46 1.237(17) . ?
C47 C50 1.542(13) . ?
C40 C35 1.335(11) . ?
C40 C39 1.379(12) . ?
C40 H00P 0.9300 . ?
C43 C42 1.235(11) . ?
C18 H00R 0.9300 . ?
C38 C37 1.343(14) . ?
C38 C39 1.387(14) . ?
C38 C41 1.521(12) . ?
C36 C37 1.355(12) . ?
C36 C35 1.380(12) . ?
C36 H00U 0.9300 . ?
C22 H00V 0.9300 . ?
C23 H00A 0.9600 . ?
C23 H2 0.9600 . ?
C23 H00E 0.9600 . ?
C49 C48 1.389(16) . ?
C49 H010 0.9300 . ?
C37 H011 0.9300 . ?
C50 H01A 0.9600 . ?
C50 H01B 0.9600 . ?
C50 H01C 0.9600 . ?
C14 H013 0.9300 . ?
C31 C30 1.435(16) . ?
C31 H014 0.9300 . ?
C41 H01D 0.9600 . ?
C41 H01E 0.9600 . ?
C41 H01F 0.9600 . ?
C48 H016 0.9300 . ?
C39 H017 0.9300 . ?
C29 C28 1.216(16) . ?
C29 C30 1.316(17) . ?
C29 C32 1.534(13) . ?
C28 C27 1.419(16) . ?
C28 H019 0.9300 . ?
C27 H01G 0.9300 . ?
C32 H4 0.9600 . ?
C32 H01I 0.9600 . ?
C32 H01J 0.9600 . ?
C46 C45 1.348(18) . ?
C46 H01K 0.9300 . ?
C45 H01L 0.9300 . ?
C30 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 C3 C2 122.7(6) . . ?
C8 C3 C4 117.6(7) . . ?
C2 C3 C4 119.6(7) . . ?
C18 C17 C16 122.7(8) . . ?
C18 C17 C22 118.7(7) . . ?
C16 C17 C22 118.4(8) . . ?
C8 C7 C6 117.9(7) . . ?
C8 C7 H003 121.0 . . ?
C6 C7 H003 121.0 . . ?
C10 C9 C8 121.7(7) . . ?
C10 C9 C33 118.0(7) . . ?
C8 C9 C33 120.1(7) . . ?
C12 C11 C10 124.2(7) . . ?
C12 C11 H005 117.9 . . ?
C10 C11 H005 117.9 . . ?
C7 C8 C3 121.7(6) . . ?
C7 C8 C9 121.0(7) . . ?
C3 C8 C9 117.2(7) . . ?
C16 C15 C2 177.0(8) . . ?
C11 C12 C42 121.4(7) . . ?
C11 C12 C13 117.3(7) . . ?
C42 C12 C13 121.1(8) . . ?
C20 C21 C22 124.3(10) . . ?
C20 C21 H009 117.9 . . ?
C22 C21 H009 117.9 . . ?
C25 C24 C5 175.3(10) . . ?
C15 C16 C17 176.8(10) . . ?
C5 C6 C7 122.2(8) . . ?
C5 C6 H00C 118.9 . . ?
C7 C6 H00C 118.9 . . ?
C20 C19 C18 122.9(10) . . ?
C20 C19 H00D 118.5 . . ?
C18 C19 H00D 118.5 . . ?
C21 C20 C19 115.9(9) . . ?
C21 C20 C23 123.3(11) . . ?
C19 C20 C23 119.7(10) . . ?
C14 C13 C12 119.9(8) . . ?
C14 C13 H00F 120.1 . . ?
C12 C13 H00F 120.0 . . ?
C2 C1 C10 122.0(7) . . ?
C2 C1 C14 122.9(7) . . ?
C10 C1 C14 115.1(7) . . ?
C31 C26 C27 109.4(12) . . ?
C31 C26 C25 124.8(11) . . ?
C27 C26 C25 124.2(9) . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H00I 120.2 . . ?
C3 C4 H00I 120.2 . . ?
C45 C44 C49 112.8(10) . . ?
C45 C44 C43 120.1(11) . . ?
C49 C44 C43 124.7(9) . . ?
C33 C34 C35 177.2(9) . . ?
C1 C2 C15 121.6(7) . . ?
C1 C2 C3 117.8(7) . . ?
C15 C2 C3 120.6(7) . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 C24 120.2(8) . . ?
C4 C5 C24 118.7(7) . . ?
C48 C47 C46 108.7(11) . . ?
C48 C47 C50 123.3(14) . . ?
C46 C47 C50 126.9(13) . . ?
C24 C25 C26 177.9(10) . . ?
C35 C40 C39 122.6(9) . . ?
C35 C40 H00P 118.7 . . ?
C39 C40 H00P 118.7 . . ?
C42 C43 C44 178.3(10) . . ?
C17 C18 C19 119.4(9) . . ?
C17 C18 H00R 120.3 . . ?
C19 C18 H00R 120.3 . . ?
C37 C38 C39 117.4(8) . . ?
C37 C38 C41 122.9(11) . . ?
C39 C38 C41 119.2(11) . . ?
C34 C33 C9 177.9(9) . . ?
C37 C36 C35 121.0(9) . . ?
C37 C36 H00U 119.5 . . ?
C35 C36 H00U 119.5 . . ?
C21 C22 C17 117.6(9) . . ?
C21 C22 H00V 121.2 . . ?
C17 C22 H00V 121.2 . . ?
C43 C42 C12 177.0(11) . . ?
C9 C10 C11 123.0(7) . . ?
C9 C10 C1 118.5(7) . . ?
C11 C10 C1 118.5(7) . . ?
C40 C35 C36 116.8(7) . . ?
C40 C35 C34 122.0(8) . . ?
C36 C35 C34 121.2(8) . . ?
C20 C23 H00A 109.4 . . ?
C20 C23 H2 109.5 . . ?
H00A C23 H2 109.5 . . ?
C20 C23 H00E 109.5 . . ?
H00A C23 H00E 109.5 . . ?
H2 C23 H00E 109.5 . . ?
C44 C49 C48 118.1(12) . . ?
C44 C49 H010 120.9 . . ?
C48 C49 H010 121.0 . . ?
C38 C37 C36 122.1(9) . . ?
C38 C37 H011 118.9 . . ?
C36 C37 H011 118.9 . . ?
C47 C50 H01A 109.5 . . ?
C47 C50 H01B 109.3 . . ?
H01A C50 H01B 109.5 . . ?
C47 C50 H01C 109.6 . . ?
H01A C50 H01C 109.5 . . ?
H01B C50 H01C 109.5 . . ?
C13 C14 C1 124.5(7) . . ?
C13 C14 H013 117.8 . . ?
C1 C14 H013 117.7 . . ?
C26 C31 C30 128.1(16) . . ?
C26 C31 H014 116.0 . . ?
C30 C31 H014 115.9 . . ?
C38 C41 H01D 109.4 . . ?
C38 C41 H01E 109.5 . . ?
H01D C41 H01E 109.5 . . ?
C38 C41 H01F 109.6 . . ?
H01D C41 H01F 109.5 . . ?
H01E C41 H01F 109.5 . . ?
C47 C48 C49 128.7(15) . . ?
C47 C48 H016 115.6 . . ?
C49 C48 H016 115.7 . . ?
C40 C39 C38 118.9(9) . . ?
C40 C39 H017 120.5 . . ?
C38 C39 H017 120.5 . . ?
C28 C29 C30 112.9(13) . . ?
C28 C29 C32 124.2(13) . . ?
C30 C29 C32 120.0(13) . . ?
C29 C28 C27 123.4(13) . . ?
C29 C28 H019 118.3 . . ?
C27 C28 H019 118.3 . . ?
C26 C27 C28 124.3(11) . . ?
C26 C27 H01G 117.8 . . ?
C28 C27 H01G 117.9 . . ?
C29 C32 H4 109.5 . . ?
C29 C32 H01I 109.4 . . ?
H4 C32 H01I 109.5 . . ?
C29 C32 H01J 109.5 . . ?
H4 C32 H01J 109.5 . . ?
H01I C32 H01J 109.5 . . ?
C47 C46 C45 127.4(13) . . ?
C47 C46 H01K 116.3 . . ?
C45 C46 H01K 116.3 . . ?
C44 C45 C46 121.2(15) . . ?
C44 C45 H01L 119.4 . . ?
C46 C45 H01L 119.4 . . ?
C29 C30 C31 117.6(13) . . ?
C29 C30 H3 121.3 . . ?
C31 C30 H3 121.2 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.048
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane + Methanol'
_exptl_crystal_preparation       Luminescent
