# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_SPA113
_database_code_depnum_ccdc_archive 'CCDC 1570577'
_audit_update_record             
;
2017-08-24 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Bis-4-methoxy triphenylamine-dicyanophenyl'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H38 N4 O2, 2(C2 H6 O S)'
_chemical_formula_sum            'C54 H50 N4 O4 S2'
_chemical_formula_weight         883.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0960 0.0920 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   6.9670(14)
_cell_length_b                   10.922(2)
_cell_length_c                   15.965(3)
_cell_angle_alpha                89.68(3)
_cell_angle_beta                 87.94(3)
_cell_angle_gamma                78.03(3)
_cell_volume                     1187.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    36733
_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    1.235
_exptl_crystal_F_000             466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    0.111
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.610
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12323
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.967
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        21.469
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             6197
_reflns_number_gt                2910
_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 ADSC Quantum-210 ADX Program(Arvai & Nielsen, 1983)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2014/5(Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7(Sheldrick, 2015b)'
_computing_molecular_graphics    'DIAMOND(Putz, Brandenburg, 2007)'
_computing_publication_material  'enCIFer 1.5.1'
_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)+(0.0913P)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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.130(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6197
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1586
_refine_ls_wR_factor_gt          0.1352
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_restrained_S_all      0.854
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.0538(2) -0.03506(12) 0.88323(12) 0.0976(6) Uani 1 1 d . . . . .
N1 N 0.60030(19) 0.44369(11) 0.84130(9) 0.0487(4) Uani 1 1 d . . . . .
N2 N 0.0413(3) 0.20617(19) 0.56564(16) 0.1127(9) Uani 1 1 d . . . . .
C1 C 0.7199(2) 0.32077(13) 0.84981(10) 0.0429(4) Uani 1 1 d . . . . .
C2 C 0.9130(2) 0.29538(15) 0.82214(11) 0.0508(4) Uani 1 1 d . . . . .
H2 H 0.9663 0.3591 0.7965 0.061 Uiso 1 1 calc R U . . .
C3 C 1.0306(2) 0.17742(16) 0.83141(12) 0.0581(5) Uani 1 1 d . . . . .
H3 H 1.1622 0.1611 0.8118 0.070 Uiso 1 1 calc R U . . .
C4 C 0.9530(3) 0.08443(15) 0.86961(13) 0.0608(5) Uani 1 1 d . . . . .
C5 C 0.7590(3) 0.10925(16) 0.89673(14) 0.0684(6) Uani 1 1 d . . . . .
H5 H 0.7053 0.0452 0.9218 0.082 Uiso 1 1 calc R U . . .
C6 C 0.6426(3) 0.22644(16) 0.88763(13) 0.0592(5) Uani 1 1 d . . . . .
H6 H 0.5108 0.2424 0.9071 0.071 Uiso 1 1 calc R U . . .
C7 C 1.2580(3) -0.0638(2) 0.8631(2) 0.1229(11) Uani 1 1 d . . . . .
H7A H 1.2793 -0.0574 0.8030 0.184 Uiso 1 1 calc R U . . .
H7B H 1.3132 -0.1483 0.8812 0.184 Uiso 1 1 calc R U . . .
H7C H 1.3213 -0.0053 0.8915 0.184 Uiso 1 1 calc R U . . .
C8 C 0.6621(2) 0.54436(14) 0.88118(11) 0.0440(4) Uani 1 1 d . . . . .
C9 C 0.6637(2) 0.65625(15) 0.83948(12) 0.0503(4) Uani 1 1 d . . . . .
H9 H 0.6166 0.6686 0.7850 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7350(3) 0.74924(16) 0.87881(13) 0.0589(5) Uani 1 1 d . . . . .
H10 H 0.7349 0.8251 0.8508 0.071 Uiso 1 1 calc R U . . .
C11 C 0.8060(2) 0.73275(17) 0.95802(13) 0.0610(5) Uani 1 1 d . . . . .
H11 H 0.8564 0.7960 0.9837 0.073 Uiso 1 1 calc R U . . .
C12 C 0.8024(2) 0.62274(17) 0.99919(12) 0.0582(5) Uani 1 1 d . . . . .
H12 H 0.8499 0.6110 1.0536 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7300(2) 0.52905(16) 0.96169(11) 0.0500(4) Uani 1 1 d . . . . .
H13 H 0.7268 0.4545 0.9910 0.060 Uiso 1 1 calc R U . . .
C14 C 0.4426(2) 0.46238(14) 0.78762(10) 0.0436(4) Uani 1 1 d . . . . .
C15 C 0.2874(2) 0.56608(14) 0.79591(11) 0.0482(4) Uani 1 1 d . . . . .
H15 H 0.2883 0.6258 0.8380 0.058 Uiso 1 1 calc R U . . .
C16 C 0.1336(2) 0.58108(15) 0.74290(10) 0.0484(4) Uani 1 1 d . . . . .
H16 H 0.0326 0.6527 0.7487 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1213(2) 0.49402(15) 0.68068(10) 0.0459(4) Uani 1 1 d . . . . .
C18 C 0.2789(2) 0.39174(16) 0.67194(11) 0.0523(4) Uani 1 1 d . . . . .
H18 H 0.2780 0.3322 0.6298 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4354(2) 0.37666(15) 0.72404(11) 0.0508(4) Uani 1 1 d . . . . .
H19 H 0.5396 0.3071 0.7166 0.061 Uiso 1 1 calc R U . . .
C20 C -0.0562(2) 0.51569(17) 0.63226(10) 0.0507(4) Uani 1 1 d . . . . .
H20 H -0.1308 0.5979 0.6350 0.061 Uiso 1 1 calc R U . . .
C21 C -0.1310(2) 0.43685(16) 0.58407(10) 0.0505(4) Uani 1 1 d . . . . .
C22 C -0.0307(3) 0.3093(2) 0.57378(14) 0.0707(6) Uani 1 1 d . . . . .
C23 C -0.4469(3) 0.58563(17) 0.55327(11) 0.0552(5) Uani 1 1 d . . . . .
H23 H -0.4127 0.6450 0.5891 0.066 Uiso 1 1 calc R U . . .
C24 C -0.3200(2) 0.47056(16) 0.54107(10) 0.0496(4) Uani 1 1 d . . . . .
C25 C -0.3772(3) 0.38657(17) 0.48685(11) 0.0553(5) Uani 1 1 d . . . . .
H25 H -0.2932 0.3083 0.4772 0.066 Uiso 1 1 calc R U . . .
S1S1 S 0.6981(5) -0.08467(16) 0.61212(12) 0.1437(13) Uani 0.448(3) 1 d . . P A
1
O1S1 O 0.615(3) -0.1711(12) 0.6744(7) 0.157(5) Uani 0.448(3) 1 d . . P A 1
C1S1 C 0.955(5) -0.067(2) 0.636(2) 0.324(16) Uani 0.448(3) 1 d . . P A 1
H1S1 H 0.9581 -0.0425 0.6945 0.487 Uiso 0.448(3) 1 calc R U P A 1
H1S2 H 0.9931 -0.0043 0.6002 0.487 Uiso 0.448(3) 1 calc R U P A 1
H1S3 H 1.0459 -0.1469 0.6271 0.487 Uiso 0.448(3) 1 calc R U P A 1
C2S1 C 0.598(2) 0.0688(8) 0.6479(8) 0.202(6) Uani 0.448(3) 1 d . . P A 1
H2S1 H 0.6665 0.1271 0.6198 0.303 Uiso 0.448(3) 1 calc R U P A 1
H2S2 H 0.6130 0.0732 0.7079 0.303 Uiso 0.448(3) 1 calc R U P A 1
H2S3 H 0.4598 0.0905 0.6357 0.303 Uiso 0.448(3) 1 calc R U P A 1
S2S2 S 0.6852(5) -0.04123(18) 0.67894(11) 0.1640(13) Uani 0.552(3) 1 d . . P A
2
O1S2 O 0.663(3) -0.1684(9) 0.6691(8) 0.192(6) Uani 0.552(3) 1 d . . P A 2
C1S2 C 0.9462(17) -0.0765(8) 0.6530(9) 0.129(3) Uani 0.552(3) 1 d . . P A 2
H1S4 H 1.0172 -0.1119 0.7016 0.193 Uiso 0.552(3) 1 calc R U P A 2
H1S5 H 0.9880 -0.0002 0.6365 0.193 Uiso 0.552(3) 1 calc R U P A 2
H1S6 H 0.9730 -0.1362 0.6072 0.193 Uiso 0.552(3) 1 calc R U P A 2
C2S2 C 0.6121(14) 0.0363(8) 0.5840(5) 0.159(3) Uani 0.552(3) 1 d . . P A 2
H2S4 H 0.4700 0.0542 0.5821 0.239 Uiso 0.552(3) 1 calc R U P A 2
H2S5 H 0.6677 -0.0168 0.5370 0.239 Uiso 0.552(3) 1 calc R U P A 2
H2S6 H 0.6586 0.1140 0.5809 0.239 Uiso 0.552(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.368(2) . ?
O1 C7 1.417(3) . ?
N1 C14 1.3984(18) . ?
N1 C8 1.4226(19) . ?
N1 C1 1.4343(18) . ?
N2 C22 1.140(2) . ?
C1 C2 1.373(2) . ?
C1 C6 1.384(2) . ?
C2 C3 1.386(2) . ?
C2 H2 0.9400 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.376(3) . ?
C5 C6 1.376(2) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C13 1.383(2) . ?
C8 C9 1.390(2) . ?
C9 C10 1.383(2) . ?
C9 H9 0.9400 . ?
C10 C11 1.372(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.371(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.379(2) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C19 1.394(2) . ?
C14 C15 1.398(2) . ?
C15 C16 1.372(2) . ?
C15 H15 0.9400 . ?
C16 C17 1.396(2) . ?
C16 H16 0.9400 . ?
C17 C18 1.398(2) . ?
C17 C20 1.459(2) . ?
C18 C19 1.378(2) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 C21 1.352(2) . ?
C20 H20 0.9400 . ?
C21 C22 1.431(3) . ?
C21 C24 1.484(2) . ?
C23 C25 1.380(2) 2_466 ?
C23 C24 1.389(2) . ?
C23 H23 0.9400 . ?
C24 C25 1.391(2) . ?
C25 C23 1.380(2) 2_466 ?
C25 H25 0.9400 . ?
S1S1 O1S1 1.547(15) . ?
S1S1 C2S1 1.766(9) . ?
S1S1 C1S1 1.89(3) . ?
C1S1 H1S1 0.9700 . ?
C1S1 H1S2 0.9700 . ?
C1S1 H1S3 0.9700 . ?
C2S1 H2S1 0.9700 . ?
C2S1 H2S2 0.9700 . ?
C2S1 H2S3 0.9700 . ?
S2S2 O1S2 1.439(11) . ?
S2S2 C2S2 1.771(7) . ?
S2S2 C1S2 1.812(13) . ?
C1S2 H1S4 0.9700 . ?
C1S2 H1S5 0.9700 . ?
C1S2 H1S6 0.9700 . ?
C2S2 H2S4 0.9700 . ?
C2S2 H2S5 0.9700 . ?
C2S2 H2S6 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C7 118.11(19) . . ?
C14 N1 C8 122.52(12) . . ?
C14 N1 C1 119.54(12) . . ?
C8 N1 C1 117.54(11) . . ?
C2 C1 C6 119.04(15) . . ?
C2 C1 N1 120.75(15) . . ?
C6 C1 N1 120.19(15) . . ?
C1 C2 C3 121.15(17) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.44(17) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
O1 C4 C3 125.09(18) . . ?
O1 C4 C5 115.36(18) . . ?
C3 C4 C5 119.55(15) . . ?
C6 C5 C4 120.92(18) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 119.88(17) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 119.17(15) . . ?
C13 C8 N1 119.52(14) . . ?
C9 C8 N1 121.25(14) . . ?
C10 C9 C8 119.46(16) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 121.21(17) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 119.11(17) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 120.80(17) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 120.23(17) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C19 C14 C15 117.85(13) . . ?
C19 C14 N1 120.52(14) . . ?
C15 C14 N1 121.63(14) . . ?
C16 C15 C14 120.28(15) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 122.51(15) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 116.76(14) . . ?
C16 C17 C20 117.41(15) . . ?
C18 C17 C20 125.81(15) . . ?
C19 C18 C17 121.19(16) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 121.36(15) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C21 C20 C17 130.54(17) . . ?
C21 C20 H20 114.7 . . ?
C17 C20 H20 114.7 . . ?
C20 C21 C22 120.40(15) . . ?
C20 C21 C24 124.76(16) . . ?
C22 C21 C24 114.80(15) . . ?
N2 C22 C21 177.0(2) . . ?
C25 C23 C24 120.51(16) 2_466 . ?
C25 C23 H23 119.7 2_466 . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 117.34(15) . . ?
C23 C24 C21 121.96(15) . . ?
C25 C24 C21 120.70(17) . . ?
C23 C25 C24 122.14(17) 2_466 . ?
C23 C25 H25 118.9 2_466 . ?
C24 C25 H25 118.9 . . ?
O1S1 S1S1 C2S1 104.9(7) . . ?
O1S1 S1S1 C1S1 113.1(11) . . ?
C2S1 S1S1 C1S1 91.5(10) . . ?
S1S1 C1S1 H1S1 109.5 . . ?
S1S1 C1S1 H1S2 109.5 . . ?
H1S1 C1S1 H1S2 109.5 . . ?
S1S1 C1S1 H1S3 109.5 . . ?
H1S1 C1S1 H1S3 109.5 . . ?
H1S2 C1S1 H1S3 109.5 . . ?
S1S1 C2S1 H2S1 109.5 . . ?
S1S1 C2S1 H2S2 109.5 . . ?
H2S1 C2S1 H2S2 109.5 . . ?
S1S1 C2S1 H2S3 109.5 . . ?
H2S1 C2S1 H2S3 109.5 . . ?
H2S2 C2S1 H2S3 109.5 . . ?
O1S2 S2S2 C2S2 106.4(6) . . ?
O1S2 S2S2 C1S2 94.3(8) . . ?
C2S2 S2S2 C1S2 96.4(5) . . ?
S2S2 C1S2 H1S4 109.5 . . ?
S2S2 C1S2 H1S5 109.5 . . ?
H1S4 C1S2 H1S5 109.5 . . ?
S2S2 C1S2 H1S6 109.5 . . ?
H1S4 C1S2 H1S6 109.5 . . ?
H1S5 C1S2 H1S6 109.5 . . ?
S2S2 C2S2 H2S4 109.5 . . ?
S2S2 C2S2 H2S5 109.5 . . ?
H2S4 C2S2 H2S5 109.5 . . ?
S2S2 C2S2 H2S6 109.5 . . ?
H2S4 C2S2 H2S6 109.5 . . ?
H2S5 C2S2 H2S6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N1 C1 C2 113.60(18) . . . . ?
C8 N1 C1 C2 -59.4(2) . . . . ?
C14 N1 C1 C6 -67.6(2) . . . . ?
C8 N1 C1 C6 119.37(18) . . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
N1 C1 C2 C3 178.87(14) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C7 O1 C4 C3 5.6(3) . . . . ?
C7 O1 C4 C5 -174.8(2) . . . . ?
C2 C3 C4 O1 -179.33(17) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
O1 C4 C5 C6 179.14(18) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
N1 C1 C6 C5 -179.01(16) . . . . ?
C14 N1 C8 C13 144.01(16) . . . . ?
C1 N1 C8 C13 -43.2(2) . . . . ?
C14 N1 C8 C9 -38.8(2) . . . . ?
C1 N1 C8 C9 133.98(16) . . . . ?
C13 C8 C9 C10 0.8(2) . . . . ?
N1 C8 C9 C10 -176.44(15) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C11 C12 C13 C8 0.9(3) . . . . ?
C9 C8 C13 C12 -1.5(2) . . . . ?
N1 C8 C13 C12 175.78(15) . . . . ?
C8 N1 C14 C19 152.47(16) . . . . ?
C1 N1 C14 C19 -20.2(2) . . . . ?
C8 N1 C14 C15 -28.0(3) . . . . ?
C1 N1 C14 C15 159.40(15) . . . . ?
C19 C14 C15 C16 0.4(3) . . . . ?
N1 C14 C15 C16 -179.23(15) . . . . ?
C14 C15 C16 C17 1.7(3) . . . . ?
C15 C16 C17 C18 -2.7(3) . . . . ?
C15 C16 C17 C20 175.62(16) . . . . ?
C16 C17 C18 C19 1.7(3) . . . . ?
C20 C17 C18 C19 -176.46(16) . . . . ?
C17 C18 C19 C14 0.2(3) . . . . ?
C15 C14 C19 C18 -1.3(3) . . . . ?
N1 C14 C19 C18 178.28(16) . . . . ?
C16 C17 C20 C21 -162.03(19) . . . . ?
C18 C17 C20 C21 16.1(3) . . . . ?
C17 C20 C21 C22 -0.7(3) . . . . ?
C17 C20 C21 C24 176.97(17) . . . . ?
C25 C23 C24 C25 0.5(3) 2_466 . . . ?
C25 C23 C24 C21 -179.15(16) 2_466 . . . ?
C20 C21 C24 C23 -6.0(3) . . . . ?
C22 C21 C24 C23 171.78(17) . . . . ?
C20 C21 C24 C25 174.37(18) . . . . ?
C22 C21 C24 C25 -7.9(3) . . . . ?
C23 C24 C25 C23 -0.5(3) . . . 2_466 ?
C21 C24 C25 C23 179.14(16) . . . 2_466 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1S1 H1S2 N2 0.97 2.45 3.35(3) 154.6 1_655
C1S2 H1S5 N2 0.97 2.61 3.557(10) 166.9 1_655

_refine_diff_density_max         0.207
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.045


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_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_SPA114
_database_code_depnum_ccdc_archive 'CCDC 1570578'
_audit_update_record             
;
2017-08-24 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Bis-3-methoxy triphenylamine-dicyanophenyl'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C50 H38 N4 O2), C7 H8'
_chemical_formula_sum            'C107 H84 N8 O4'
_chemical_formula_weight         1545.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0090 0.0050 '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                   9.7430(19)
_cell_length_b                   8.5910(17)
_cell_length_c                   48.988(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.39(3)
_cell_angle_gamma                90
_cell_volume                     4093.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    177472
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38285
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_theta_min         1.476
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             10950
_reflns_number_gt                8741
_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 ADSC Quantum-210 ADX Program(Arvai & Nielsen, 1983)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2014/5(Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7(Sheldrick, 2015b)'
_computing_molecular_graphics    'DIAMOND(Putz, Brandenburg, 2007)'
_computing_publication_material  'enCIFer 1.5.1'
_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)+(0.0932P)²+0.2632P] 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         10950
_refine_ls_number_parameters     544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.05735(8) 0.71728(12) 0.40578(2) 0.0242(2) Uani 1 1 d . . . . .
O2 O 0.15323(9) 0.97419(10) 0.54340(2) 0.02094(18) Uani 1 1 d . . . . .
N1 N 1.02668(9) 0.63835(13) 0.30775(2) 0.01712(19) Uani 1 1 d . . . . .
N2 N 0.13769(9) 0.84759(13) 0.63956(2) 0.0177(2) Uani 1 1 d . . . . .
N3 N 0.48709(11) 0.82267(16) 0.37905(2) 0.0325(3) Uani 1 1 d . . . . .
N4 N 0.65094(14) 0.56017(19) 0.56029(2) 0.0449(4) Uani 1 1 d . . . . .
C1 C 0.96583(10) 0.63985(13) 0.33306(2) 0.0139(2) Uani 1 1 d . . . . .
C2 C 1.04617(10) 0.67424(13) 0.35690(2) 0.0142(2) Uani 1 1 d . . . . .
H2 H 1.1420 0.6926 0.3561 0.017 Uiso 1 1 calc R U . . .
C3 C 0.98536(11) 0.68147(14) 0.38180(2) 0.0157(2) Uani 1 1 d . . . . .
C4 C 0.84370(11) 0.65724(14) 0.38383(2) 0.0158(2) Uani 1 1 d . . . . .
C5 C 0.76653(11) 0.61963(14) 0.35972(2) 0.0159(2) Uani 1 1 d . . . . .
H5 H 0.6707 0.6009 0.3605 0.019 Uiso 1 1 calc R U . . .
C6 C 0.82573(11) 0.60894(14) 0.33484(2) 0.0163(2) Uani 1 1 d . . . . .
H6 H 0.7711 0.5805 0.3189 0.020 Uiso 1 1 calc R U . . .
C7 C 1.20135(12) 0.74610(18) 0.40480(2) 0.0271(3) Uani 1 1 d . . . . .
H7A H 1.2461 0.6547 0.3973 0.041 Uiso 1 1 calc R U . . .
H7B H 1.2408 0.7670 0.4233 0.041 Uiso 1 1 calc R U . . .
H7C H 1.2159 0.8364 0.3931 0.041 Uiso 1 1 calc R U . . .
C8 C 0.78637(11) 0.66895(15) 0.41049(2) 0.0184(2) Uani 1 1 d . . . . .
H8 H 0.8460 0.6388 0.4256 0.022 Uiso 1 1 calc R U . . .
C9 C 0.65973(11) 0.71689(14) 0.41669(2) 0.0164(2) Uani 1 1 d . . . . .
C10 C 0.56418(12) 0.77512(15) 0.39562(2) 0.0203(2) Uani 1 1 d . . . . .
C11 C 0.20256(11) 0.83982(14) 0.61463(2) 0.0164(2) Uani 1 1 d . . . . .
C12 C 0.14485(11) 0.91650(14) 0.59152(2) 0.0177(2) Uani 1 1 d . . . . .
H12 H 0.0637 0.9768 0.5928 0.021 Uiso 1 1 calc R U . . .
C13 C 0.20647(11) 0.90434(13) 0.56671(2) 0.0159(2) Uani 1 1 d . . . . .
C14 C 0.32833(11) 0.81788(13) 0.56413(2) 0.0155(2) Uani 1 1 d . . . . .
C15 C 0.38442(11) 0.74449(14) 0.58787(2) 0.0174(2) Uani 1 1 d . . . . .
H15 H 0.4668 0.6861 0.5869 0.021 Uiso 1 1 calc R U . . .
C16 C 0.32348(11) 0.75449(14) 0.61262(2) 0.0177(2) Uani 1 1 d . . . . .
H16 H 0.3640 0.7032 0.6283 0.021 Uiso 1 1 calc R U . . .
C17 C 0.01966(14) 1.04032(18) 0.54345(2) 0.0328(3) Uani 1 1 d . . . . .
H17A H -0.0457 0.9612 0.5490 0.049 Uiso 1 1 calc R U . . .
H17B H -0.0081 1.0778 0.5251 0.049 Uiso 1 1 calc R U . . .
H17C H 0.0206 1.1275 0.5564 0.049 Uiso 1 1 calc R U . . .
C18 C 0.38406(11) 0.80928(13) 0.53726(2) 0.0157(2) Uani 1 1 d . . . . .
H18 H 0.3348 0.8687 0.5236 0.019 Uiso 1 1 calc R U . . .
C19 C 0.49362(11) 0.73164(14) 0.52827(2) 0.0165(2) Uani 1 1 d . . . . .
C20 C 0.57971(13) 0.63647(18) 0.54646(2) 0.0267(3) Uani 1 1 d . . . . .
C21 C 0.61388(11) 0.72115(14) 0.44497(2) 0.0158(2) Uani 1 1 d . . . . .
C22 C 0.67545(11) 0.62449(15) 0.46502(2) 0.0203(2) Uani 1 1 d . . . . .
H22 H 0.7449 0.5534 0.4603 0.024 Uiso 1 1 calc R U . . .
C23 C 0.63660(11) 0.63082(15) 0.49177(2) 0.0195(2) Uani 1 1 d . . . . .
H23 H 0.6811 0.5650 0.5051 0.023 Uiso 1 1 calc R U . . .
C24 C 0.53349(11) 0.73177(14) 0.49952(2) 0.0158(2) Uani 1 1 d . . . . .
C25 C 0.47071(11) 0.82791(14) 0.47928(2) 0.0164(2) Uani 1 1 d . . . . .
H25 H 0.4003 0.8979 0.4839 0.020 Uiso 1 1 calc R U . . .
C26 C 0.51026(11) 0.82207(14) 0.45249(2) 0.0160(2) Uani 1 1 d . . . . .
H26 H 0.4661 0.8878 0.4391 0.019 Uiso 1 1 calc R U . . .
C27 C 0.94637(11) 0.65676(14) 0.28263(2) 0.0151(2) Uani 1 1 d . . . . .
C28 C 0.83997(11) 0.76511(14) 0.27991(2) 0.0178(2) Uani 1 1 d . . . . .
H28 H 0.8203 0.8300 0.2949 0.021 Uiso 1 1 calc R U . . .
C29 C 0.76252(12) 0.77824(15) 0.25522(2) 0.0210(2) Uani 1 1 d . . . . .
H29 H 0.6877 0.8493 0.2537 0.025 Uiso 1 1 calc R U . . .
C30 C 0.79383(12) 0.68809(15) 0.23281(2) 0.0227(2) Uani 1 1 d . . . . .
H30 H 0.7410 0.6975 0.2160 0.027 Uiso 1 1 calc R U . . .
C31 C 0.90267(12) 0.58475(15) 0.23534(2) 0.0215(2) Uani 1 1 d . . . . .
H31 H 0.9263 0.5255 0.2199 0.026 Uiso 1 1 calc R U . . .
C32 C 0.97786(12) 0.56638(14) 0.26014(2) 0.0183(2) Uani 1 1 d . . . . .
H32 H 1.0505 0.4926 0.2618 0.022 Uiso 1 1 calc R U . . .
C33 C 1.17068(10) 0.60883(14) 0.30639(2) 0.0149(2) Uani 1 1 d . . . . .
C34 C 1.24931(12) 0.70729(15) 0.29088(2) 0.0206(2) Uani 1 1 d . . . . .
H34 H 1.2080 0.7947 0.2818 0.025 Uiso 1 1 calc R U . . .
C35 C 1.38832(12) 0.67678(17) 0.28875(2) 0.0266(3) Uani 1 1 d . . . . .
H35 H 1.4417 0.7433 0.2781 0.032 Uiso 1 1 calc R U . . .
C36 C 1.44969(12) 0.55035(18) 0.30205(2) 0.0283(3) Uani 1 1 d . . . . .
H36 H 1.5446 0.5295 0.3004 0.034 Uiso 1 1 calc R U . . .
C37 C 1.37153(12) 0.45440(17) 0.31775(2) 0.0250(3) Uani 1 1 d . . . . .
H37 H 1.4138 0.3687 0.3272 0.030 Uiso 1 1 calc R U . . .
C38 C 1.23189(11) 0.48209(14) 0.31985(2) 0.0183(2) Uani 1 1 d . . . . .
H38 H 1.1787 0.4148 0.3304 0.022 Uiso 1 1 calc R U . . .
C39 C -0.00808(11) 0.84888(14) 0.63935(2) 0.0152(2) Uani 1 1 d . . . . .
C40 C -0.07547(11) 0.94875(14) 0.65655(2) 0.0180(2) Uani 1 1 d . . . . .
H40 H -0.0239 1.0134 0.6691 0.022 Uiso 1 1 calc R U . . .
C41 C -0.21819(12) 0.95348(15) 0.65530(2) 0.0223(2) Uani 1 1 d . . . . .
H41 H -0.2639 1.0212 0.6671 0.027 Uiso 1 1 calc R U . . .
C42 C -0.29474(12) 0.86040(17) 0.63696(2) 0.0250(3) Uani 1 1 d . . . . .
H42 H -0.3923 0.8662 0.6359 0.030 Uiso 1 1 calc R U . . .
C43 C -0.22761(12) 0.75885(16) 0.62026(2) 0.0243(3) Uani 1 1 d . . . . .
H43 H -0.2796 0.6939 0.6078 0.029 Uiso 1 1 calc R U . . .
C44 C -0.08519(12) 0.75131(15) 0.62153(2) 0.0204(2) Uani 1 1 d . . . . .
H44 H -0.0401 0.6798 0.6103 0.024 Uiso 1 1 calc R U . . .
C45 C 0.21855(11) 0.85493(13) 0.66470(2) 0.0151(2) Uani 1 1 d . . . . .
C46 C 0.33807(12) 0.94368(15) 0.66653(2) 0.0200(2) Uani 1 1 d . . . . .
H46 H 0.3641 1.0023 0.6512 0.024 Uiso 1 1 calc R U . . .
C47 C 0.41943(12) 0.94653(17) 0.69081(2) 0.0247(3) Uani 1 1 d . . . . .
H47 H 0.5023 1.0051 0.6919 0.030 Uiso 1 1 calc R U . . .
C48 C 0.38055(13) 0.86453(17) 0.71352(2) 0.0263(3) Uani 1 1 d . . . . .
H48 H 0.4366 0.8665 0.7301 0.032 Uiso 1 1 calc R U . . .
C49 C 0.25958(13) 0.78002(16) 0.71186(2) 0.0235(2) Uani 1 1 d . . . . .
H49 H 0.2317 0.7257 0.7275 0.028 Uiso 1 1 calc R U . . .
C50 C 0.17814(11) 0.77361(14) 0.68758(2) 0.0182(2) Uani 1 1 d . . . . .
H50 H 0.0957 0.7144 0.6866 0.022 Uiso 1 1 calc R U . . .
C1T C -0.0275(3) 0.6082(3) 0.55218(5) 0.0268(5) Uani 0.5 1 d . . P A 1
H1T1 H -0.0864 0.7007 0.5520 0.040 Uiso 0.5 1 calc R U P A 1
H1T2 H 0.0640 0.6348 0.5602 0.040 Uiso 0.5 1 calc R U P A 1
H1T3 H -0.0679 0.5263 0.5631 0.040 Uiso 0.5 1 calc R U P A 1
C2T C -0.01672(15) 0.55670(19) 0.52615(3) 0.0372(3) Uani 1 1 d . . . . .
H2T H -0.0280 0.5956 0.5440 0.045 Uiso 0.5 1 calc R U P A 2
C3T C 0.05986(16) 0.6402(2) 0.50800(3) 0.0396(4) Uani 1 1 d . . . . .
H3T H 0.1007 0.7364 0.5136 0.047 Uiso 1 1 calc R U . . .
C4T C 0.07669(16) 0.5844(2) 0.48210(3) 0.0390(3) Uani 1 1 d . . . . .
H4T H 0.1291 0.6419 0.4698 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.3672(12) . ?
O1 C7 1.4282(14) . ?
O2 C13 1.3651(12) . ?
O2 C17 1.4201(15) . ?
N1 C1 1.4060(11) . ?
N1 C27 1.4273(13) . ?
N1 C33 1.4311(13) . ?
N2 C11 1.4096(12) . ?
N2 C39 1.4197(14) . ?
N2 C45 1.4235(13) . ?
N3 C10 1.1481(16) . ?
N4 C20 1.1467(17) . ?
C1 C2 1.3983(14) . ?
C1 C6 1.3983(14) . ?
C2 C3 1.3886(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.4052(14) . ?
C4 C5 1.3998(14) . ?
C4 C8 1.4542(13) . ?
C5 C6 1.3822(13) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.3522(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.4383(16) . ?
C9 C21 1.4811(13) . ?
C11 C16 1.3960(15) . ?
C11 C12 1.3988(14) . ?
C12 C13 1.3906(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.4125(15) . ?
C14 C15 1.4050(14) . ?
C14 C18 1.4549(12) . ?
C15 C16 1.3839(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.3542(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.4414(17) . ?
C19 C24 1.4830(13) . ?
C21 C22 1.3942(16) . ?
C21 C26 1.3966(15) . ?
C22 C23 1.3865(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.3967(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.4028(15) . ?
C25 C26 1.3905(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.3938(16) . ?
C27 C32 1.3970(14) . ?
C28 C29 1.3916(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.3922(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.3829(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.3899(15) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.3889(16) . ?
C33 C34 1.3960(15) . ?
C34 C35 1.3894(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.3857(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.3910(16) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.3937(14) . ?
C39 C44 1.3969(16) . ?
C40 C41 1.3889(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.3869(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.3861(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.3869(17) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.3903(16) . ?
C45 C50 1.3974(14) . ?
C46 C47 1.3901(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.3883(18) . ?
C47 H47 0.9500 . ?
C48 C49 1.3826(19) . ?
C48 H48 0.9500 . ?
C49 C50 1.3912(15) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C1T C2T 1.360(3) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.393(2) . ?
C2T C4T 1.395(2) 3_566 ?
C2T H2T 0.9500 . ?
C3T C4T 1.375(2) . ?
C3T H3T 0.9500 . ?
C4T C2T 1.395(2) 3_566 ?
C4T H4T 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C7 117.72(8) . . ?
C13 O2 C17 118.52(8) . . ?
C1 N1 C27 121.40(8) . . ?
C1 N1 C33 120.55(8) . . ?
C27 N1 C33 117.94(8) . . ?
C11 N2 C39 119.59(8) . . ?
C11 N2 C45 119.87(9) . . ?
C39 N2 C45 120.54(8) . . ?
C2 C1 C6 119.25(8) . . ?
C2 C1 N1 119.61(9) . . ?
C6 C1 N1 121.14(9) . . ?
C3 C2 C1 119.75(9) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
O1 C3 C2 122.75(9) . . ?
O1 C3 C4 115.39(8) . . ?
C2 C3 C4 121.83(9) . . ?
C5 C4 C3 117.08(8) . . ?
C5 C4 C8 123.93(9) . . ?
C3 C4 C8 118.97(9) . . ?
C6 C5 C4 121.88(9) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 120.13(9) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C4 128.82(10) . . ?
C9 C8 H8 115.6 . . ?
C4 C8 H8 115.6 . . ?
C8 C9 C10 120.35(9) . . ?
C8 C9 C21 123.18(10) . . ?
C10 C9 C21 116.39(9) . . ?
N3 C10 C9 179.14(12) . . ?
C16 C11 C12 119.40(9) . . ?
C16 C11 N2 120.62(9) . . ?
C12 C11 N2 119.98(10) . . ?
C13 C12 C11 119.87(10) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
O2 C13 C12 122.38(10) . . ?
O2 C13 C14 115.85(8) . . ?
C12 C13 C14 121.77(9) . . ?
C15 C14 C13 116.72(9) . . ?
C15 C14 C18 125.33(10) . . ?
C13 C14 C18 117.94(9) . . ?
C16 C15 C14 122.10(10) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C11 120.12(10) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C14 131.51(10) . . ?
C19 C18 H18 114.2 . . ?
C14 C18 H18 114.2 . . ?
C18 C19 C20 121.29(9) . . ?
C18 C19 C24 124.36(10) . . ?
C20 C19 C24 114.33(9) . . ?
N4 C20 C19 177.88(12) . . ?
C22 C21 C26 118.15(9) . . ?
C22 C21 C9 120.20(9) . . ?
C26 C21 C9 121.65(10) . . ?
C23 C22 C21 120.80(10) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 121.50(10) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 117.64(9) . . ?
C23 C24 C19 119.40(10) . . ?
C25 C24 C19 122.96(9) . . ?
C26 C25 C24 120.82(10) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 121.08(10) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28 C27 C32 119.50(10) . . ?
C28 C27 N1 121.56(9) . . ?
C32 C27 N1 118.92(10) . . ?
C29 C28 C27 119.96(10) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.50(11) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.27(10) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.87(10) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 119.82(11) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?
C38 C33 C34 119.96(10) . . ?
C38 C33 N1 120.76(10) . . ?
C34 C33 N1 119.27(10) . . ?
C35 C34 C33 119.68(12) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C34 120.58(11) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.46(11) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 120.75(12) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 119.56(11) . . ?
C33 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C44 119.47(10) . . ?
C40 C39 N2 120.48(10) . . ?
C44 C39 N2 120.04(10) . . ?
C41 C40 C39 119.84(11) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C40 120.69(11) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 119.39(11) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 120.57(11) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C39 119.98(11) . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
C46 C45 C50 119.79(10) . . ?
C46 C45 N2 119.93(9) . . ?
C50 C45 N2 120.28(10) . . ?
C47 C46 C45 119.88(10) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C46 120.52(11) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 119.43(11) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 120.81(11) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 119.52(11) . . ?
C49 C50 H50 120.2 . . ?
C45 C50 H50 120.2 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C1T C2T C3T 120.34(19) . . ?
C1T C2T C4T 119.99(18) . 3_566 ?
C3T C2T C4T 119.59(15) . 3_566 ?
C3T C2T H2T 120.2 . . ?
C4T C2T H2T 120.2 3_566 . ?
C4T C3T C2T 120.47(16) . . ?
C4T C3T H3T 119.8 . . ?
C2T C3T H3T 119.8 . . ?
C3T C4T C2T 119.95(15) . 3_566 ?
C3T C4T H4T 120.0 . . ?
C2T C4T H4T 120.0 3_566 . ?

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
C27 N1 C1 C2 -158.46(11) . . . . ?
C33 N1 C1 C2 25.32(16) . . . . ?
C27 N1 C1 C6 20.93(17) . . . . ?
C33 N1 C1 C6 -155.29(11) . . . . ?
C6 C1 C2 C3 -1.77(17) . . . . ?
N1 C1 C2 C3 177.63(10) . . . . ?
C7 O1 C3 C2 -0.82(18) . . . . ?
C7 O1 C3 C4 -178.79(11) . . . . ?
C1 C2 C3 O1 -178.76(11) . . . . ?
C1 C2 C3 C4 -0.92(18) . . . . ?
O1 C3 C4 C5 -179.72(11) . . . . ?
C2 C3 C4 C5 2.29(17) . . . . ?
O1 C3 C4 C8 -1.04(16) . . . . ?
C2 C3 C4 C8 -179.03(11) . . . . ?
C3 C4 C5 C6 -1.00(18) . . . . ?
C8 C4 C5 C6 -179.62(11) . . . . ?
C4 C5 C6 C1 -1.63(18) . . . . ?
C2 C1 C6 C5 3.03(17) . . . . ?
N1 C1 C6 C5 -176.36(11) . . . . ?
C5 C4 C8 C9 -33.1(2) . . . . ?
C3 C4 C8 C9 148.35(13) . . . . ?
C4 C8 C9 C10 -4.2(2) . . . . ?
C4 C8 C9 C21 179.18(11) . . . . ?
C39 N2 C11 C16 -143.32(12) . . . . ?
C45 N2 C11 C16 37.01(16) . . . . ?
C39 N2 C11 C12 35.89(16) . . . . ?
C45 N2 C11 C12 -143.77(12) . . . . ?
C16 C11 C12 C13 1.40(18) . . . . ?
N2 C11 C12 C13 -177.83(11) . . . . ?
C17 O2 C13 C12 -10.22(17) . . . . ?
C17 O2 C13 C14 169.53(11) . . . . ?
C11 C12 C13 O2 178.73(11) . . . . ?
C11 C12 C13 C14 -1.01(18) . . . . ?
O2 C13 C14 C15 -179.72(10) . . . . ?
C12 C13 C14 C15 0.03(17) . . . . ?
O2 C13 C14 C18 -0.87(16) . . . . ?
C12 C13 C14 C18 178.88(11) . . . . ?
C13 C14 C15 C16 0.55(17) . . . . ?
C18 C14 C15 C16 -178.20(11) . . . . ?
C14 C15 C16 C11 -0.16(18) . . . . ?
C12 C11 C16 C15 -0.83(18) . . . . ?
N2 C11 C16 C15 178.39(11) . . . . ?
C15 C14 C18 C19 1.9(2) . . . . ?
C13 C14 C18 C19 -176.83(12) . . . . ?
C14 C18 C19 C20 -0.3(2) . . . . ?
C14 C18 C19 C24 177.81(11) . . . . ?
C8 C9 C21 C22 -24.37(17) . . . . ?
C10 C9 C21 C22 158.89(11) . . . . ?
C8 C9 C21 C26 154.78(12) . . . . ?
C10 C9 C21 C26 -21.96(16) . . . . ?
C26 C21 C22 C23 -1.26(18) . . . . ?
C9 C21 C22 C23 177.92(11) . . . . ?
C21 C22 C23 C24 1.04(19) . . . . ?
C22 C23 C24 C25 -0.41(17) . . . . ?
C22 C23 C24 C19 178.67(11) . . . . ?
C18 C19 C24 C23 -171.17(12) . . . . ?
C20 C19 C24 C23 7.02(16) . . . . ?
C18 C19 C24 C25 7.86(18) . . . . ?
C20 C19 C24 C25 -173.95(11) . . . . ?
C23 C24 C25 C26 0.06(17) . . . . ?
C19 C24 C25 C26 -178.99(10) . . . . ?
C24 C25 C26 C21 -0.33(17) . . . . ?
C22 C21 C26 C25 0.92(17) . . . . ?
C9 C21 C26 C25 -178.25(10) . . . . ?
C1 N1 C27 C28 41.54(16) . . . . ?
C33 N1 C27 C28 -142.14(11) . . . . ?
C1 N1 C27 C32 -140.05(11) . . . . ?
C33 N1 C27 C32 36.26(15) . . . . ?
C32 C27 C28 C29 2.54(17) . . . . ?
N1 C27 C28 C29 -179.06(10) . . . . ?
C27 C28 C29 C30 -2.51(18) . . . . ?
C28 C29 C30 C31 0.19(18) . . . . ?
C29 C30 C31 C32 2.11(18) . . . . ?
C30 C31 C32 C27 -2.07(18) . . . . ?
C28 C27 C32 C31 -0.28(17) . . . . ?
N1 C27 C32 C31 -178.72(10) . . . . ?
C1 N1 C33 C38 49.57(15) . . . . ?
C27 N1 C33 C38 -126.77(11) . . . . ?
C1 N1 C33 C34 -131.70(11) . . . . ?
C27 N1 C33 C34 51.96(15) . . . . ?
C38 C33 C34 C35 0.71(16) . . . . ?
N1 C33 C34 C35 -178.03(10) . . . . ?
C33 C34 C35 C36 -0.51(17) . . . . ?
C34 C35 C36 C37 -0.45(18) . . . . ?
C35 C36 C37 C38 1.22(18) . . . . ?
C34 C33 C38 C37 0.04(16) . . . . ?
N1 C33 C38 C37 178.76(10) . . . . ?
C36 C37 C38 C33 -1.02(17) . . . . ?
C11 N2 C39 C40 -137.65(11) . . . . ?
C45 N2 C39 C40 42.01(16) . . . . ?
C11 N2 C39 C44 41.37(16) . . . . ?
C45 N2 C39 C44 -138.97(11) . . . . ?
C44 C39 C40 C41 -1.76(16) . . . . ?
N2 C39 C40 C41 177.27(10) . . . . ?
C39 C40 C41 C42 -0.41(17) . . . . ?
C40 C41 C42 C43 1.71(18) . . . . ?
C41 C42 C43 C44 -0.83(18) . . . . ?
C42 C43 C44 C39 -1.33(18) . . . . ?
C40 C39 C44 C43 2.62(16) . . . . ?
N2 C39 C44 C43 -176.41(10) . . . . ?
C11 N2 C45 C46 39.12(16) . . . . ?
C39 N2 C45 C46 -140.54(11) . . . . ?
C11 N2 C45 C50 -141.07(11) . . . . ?
C39 N2 C45 C50 39.27(16) . . . . ?
C50 C45 C46 C47 2.38(17) . . . . ?
N2 C45 C46 C47 -177.81(11) . . . . ?
C45 C46 C47 C48 -1.66(19) . . . . ?
C46 C47 C48 C49 -0.2(2) . . . . ?
C47 C48 C49 C50 1.4(2) . . . . ?
C48 C49 C50 C45 -0.65(19) . . . . ?
C46 C45 C50 C49 -1.24(17) . . . . ?
N2 C45 C50 C49 178.95(10) . . . . ?
C1T C2T C3T C4T 176.73(19) . . . . ?
C4T C2T C3T C4T -0.1(2) 3_566 . . . ?
C2T C3T C4T C2T 0.1(2) . . . 3_566 ?

_refine_diff_density_max         0.422
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.064


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       Luminescent
