# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_kt12
_database_code_depnum_ccdc_archive 'CCDC 1436954'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2016-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
'1,3-bis(Dicyanomethylene)-2-(4-(dimethylamino)benzylidene)-2,3-dihydro-1H-indene-5-carboxylic acetic anhydride benzene solvate'
_chemical_name_common            ?
_chemical_melting_point          Decomp.
_chemical_formula_moiety         'C27 H17 N5 O3, C6 H6 '
_chemical_formula_sum            'C33 H23 N5 O3'
_chemical_formula_weight         537.56

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c '

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

_cell_length_a                   10.1268(7)
_cell_length_b                   32.360(3)
_cell_length_c                   8.7100(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.832(4)
_cell_angle_gamma                90.00
_cell_volume                     2701.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2308
_cell_measurement_theta_min      0.9
_cell_measurement_theta_max      25.0

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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-Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8143
_diffrn_reflns_av_R_equivalents  0.1497
_diffrn_reflns_av_sigmaI/netI    0.1395
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         26.0
_reflns_number_total             2643
_reflns_number_gt                1517
_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 (Sheldrick, 2008)'
_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+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2643
_refine_ls_number_parameters     340
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.2108
_refine_ls_wR_factor_gt          0.1782
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.006

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
C1 C 0.1821(9) 0.2478(2) 0.6882(9) 0.0389(19) Uani 1 1 d . . .
C2 C 0.0430(8) 0.2366(2) 0.6875(9) 0.0346(18) Uani 1 1 d . . .
C3 C 0.0340(8) 0.1914(2) 0.6873(8) 0.0332(18) Uani 1 1 d . . .
C4 C 0.1875(8) 0.1374(2) 0.6014(10) 0.042(2) Uani 1 1 d . . .
H4 H 0.1324 0.1139 0.6104 0.050 Uiso 1 1 d R . .
C5 C 0.3041(9) 0.1324(2) 0.5511(10) 0.042(2) Uani 1 1 d . . .
C6 C 0.3866(9) 0.1656(3) 0.5477(10) 0.051(2) Uani 1 1 d . . .
H6 H 0.4673 0.1624 0.5139 0.061 Uiso 1 1 d R . .
C7 C 0.3599(9) 0.2054(2) 0.5931(11) 0.045(2) Uani 1 1 d . . .
H7 H 0.4186 0.2286 0.5916 0.054 Uiso 1 1 d R . .
C8 C 0.2447(9) 0.2101(2) 0.6394(9) 0.041(2) Uani 1 1 d . . .
C9 C 0.1541(8) 0.1765(2) 0.6408(9) 0.0368(19) Uani 1 1 d . . .
C10 C 0.2559(8) 0.2816(2) 0.7531(9) 0.0364(18) Uani 1 1 d . . .
C11 C 0.2086(8) 0.3124(3) 0.8387(9) 0.0372(18) Uani 1 1 d . . .
N12 N 0.1720(8) 0.3368(2) 0.9124(10) 0.0527(19) Uani 1 1 d . . .
C13 C 0.3977(10) 0.2886(2) 0.7625(10) 0.044(2) Uani 1 1 d . . .
N14 N 0.5109(9) 0.2951(3) 0.7685(10) 0.058(2) Uani 1 1 d . . .
C15 C -0.0727(8) 0.2627(3) 0.6651(9) 0.040(2) Uani 1 1 d . . .
H15 H -0.1497 0.2484 0.6814 0.047 Uiso 1 1 d R . .
C16 C -0.1020(8) 0.3038(2) 0.6101(8) 0.0364(19) Uani 1 1 d . . .
C17 C -0.0264(8) 0.3272(2) 0.5305(9) 0.0363(19) Uani 1 1 d . . .
H17 H 0.0503 0.3146 0.5061 0.044 Uiso 1 1 d R . .
C18 C -0.0628(9) 0.3675(3) 0.4849(10) 0.049(2) Uani 1 1 d . . .
H18 H -0.0109 0.3833 0.4306 0.058 Uiso 1 1 d R . .
C19 C -0.1755(9) 0.3871(2) 0.5211(9) 0.0385(19) Uani 1 1 d . . .
C20 C -0.2570(8) 0.3622(3) 0.5851(11) 0.045(2) Uani 1 1 d . . .
H20 H -0.3405 0.3734 0.5978 0.054 Uiso 1 1 d R . .
C21 C -0.2222(8) 0.3227(2) 0.6264(10) 0.0401(19) Uani 1 1 d . . .
H21 H -0.2803 0.3059 0.6692 0.048 Uiso 1 1 d R . .
N22 N -0.1995(8) 0.4279(2) 0.4930(10) 0.0538(19) Uani 1 1 d . . .
C23 C -0.3098(11) 0.4493(3) 0.5378(13) 0.066(3) Uani 1 1 d . . .
H23A H -0.3123 0.4797 0.5146 0.099 Uiso 1 1 d R . .
H23B H -0.3989 0.4378 0.4780 0.099 Uiso 1 1 d R . .
H23C H -0.2931 0.4456 0.6518 0.099 Uiso 1 1 d R . .
C24 C -0.1151(12) 0.4534(3) 0.4196(14) 0.071(3) Uani 1 1 d . . .
H24A H -0.1116 0.4417 0.3128 0.107 Uiso 1 1 d R . .
H24B H -0.1540 0.4807 0.3989 0.107 Uiso 1 1 d R . .
H24C H -0.0212 0.4550 0.4926 0.107 Uiso 1 1 d R . .
C25 C -0.0590(8) 0.1671(3) 0.7244(9) 0.038(2) Uani 1 1 d . . .
C26 C -0.1671(10) 0.1834(3) 0.7873(12) 0.052(2) Uani 1 1 d . . .
N27 N -0.2507(9) 0.1946(3) 0.8407(11) 0.064(2) Uani 1 1 d . . .
C28 C -0.0635(9) 0.1236(3) 0.7072(10) 0.044(2) Uani 1 1 d . . .
N29 N -0.0683(9) 0.0886(3) 0.6895(10) 0.061(2) Uani 1 1 d . . .
C30 C 0.3311(10) 0.0910(3) 0.5029(11) 0.050(2) Uani 1 1 d . . .
O31 O 0.2704(7) 0.0601(2) 0.5092(8) 0.0632(18) Uani 1 1 d . . .
O32 O 0.4358(8) 0.09043(19) 0.4323(9) 0.0665(19) Uani 1 1 d . . .
C33 C 0.5401(10) 0.0618(3) 0.4794(14) 0.056(2) Uani 1 1 d . . .
O34 O 0.5633(8) 0.0426(3) 0.6023(9) 0.086(2) Uani 1 1 d . . .
C35 C 0.6162(11) 0.0590(3) 0.3594(12) 0.062(3) Uani 1 1 d . . .
H35A H 0.7045 0.0458 0.4096 0.092 Uiso 1 1 d R . .
H35B H 0.5627 0.0432 0.2673 0.092 Uiso 1 1 d R . .
H35C H 0.6372 0.0888 0.3332 0.092 Uiso 1 1 d R . .
C1B C -0.0856(12) 0.0921(3) 0.2472(14) 0.067(3) Uiso 1 1 d . . .
H1B H -0.0478 0.1105 0.3370 0.081 Uiso 1 1 d R . .
C2B C -0.0638(12) 0.0515(3) 0.2661(14) 0.069(3) Uiso 1 1 d . . .
H2B H -0.0093 0.0406 0.3698 0.083 Uiso 1 1 d R . .
C3B C -0.1180(12) 0.0256(4) 0.1396(14) 0.075(3) Uiso 1 1 d . . .
H3B H -0.1012 -0.0036 0.1520 0.090 Uiso 1 1 d R . .
C4B C -0.1994(12) 0.0403(3) -0.0060(14) 0.066(3) Uiso 1 1 d . . .
H4B H -0.2424 0.0215 -0.0930 0.079 Uiso 1 1 d R . .
C5B C -0.2220(11) 0.0813(3) -0.0276(13) 0.060(2) Uiso 1 1 d . . .
H5B H -0.2779 0.0917 -0.1313 0.072 Uiso 1 1 d R . .
C6B C -0.1639(12) 0.1076(3) 0.0980(13) 0.071(3) Uiso 1 1 d . . .
H6B H -0.1774 0.1369 0.0842 0.085 Uiso 1 1 d 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
C1 C10 1.344(11) . ?
C1 C2 1.452(11) . ?
C1 C8 1.497(12) . ?
C2 C15 1.408(11) . ?
C2 C3 1.465(11) . ?
C3 C25 1.344(11) . ?
C3 C9 1.481(11) . ?
C4 C9 1.382(11) . ?
C4 C5 1.396(11) . ?
C4 H4 0.9601 . ?
C5 C6 1.368(12) . ?
C5 C30 1.454(12) . ?
C6 C7 1.399(12) . ?
C6 H6 0.9600 . ?
C7 C8 1.361(11) . ?
C7 H7 0.9598 . ?
C8 C9 1.427(11) . ?
C10 C11 1.416(13) . ?
C10 C13 1.430(12) . ?
C11 N12 1.151(10) . ?
C13 N14 1.150(11) . ?
C15 C16 1.411(12) . ?
C15 H15 0.9571 . ?
C16 C21 1.409(10) . ?
C16 C17 1.408(11) . ?
C17 C18 1.379(12) . ?
C17 H17 0.9600 . ?
C18 C19 1.427(12) . ?
C18 H18 0.9601 . ?
C19 N22 1.350(11) . ?
C19 C20 1.392(12) . ?
C20 C21 1.344(11) . ?
C20 H20 0.9599 . ?
C21 H21 0.9600 . ?
N22 C23 1.470(12) . ?
N22 C24 1.476(12) . ?
C23 H23A 1.0009 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 1.0163 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28 1.413(13) . ?
C25 C26 1.472(13) . ?
C26 N27 1.148(11) . ?
C28 N29 1.143(11) . ?
C30 O31 1.184(10) . ?
C30 O32 1.387(11) . ?
O32 C33 1.366(12) . ?
C33 O34 1.193(12) . ?
C33 C35 1.487(15) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 1.0286 . ?
C1B C2B 1.335(14) . ?
C1B C6B 1.380(15) . ?
C1B H1B 0.9601 . ?
C2B C3B 1.352(15) . ?
C2B H2B 0.9600 . ?
C3B C4B 1.357(16) . ?
C3B H3B 0.9599 . ?
C4B C5B 1.347(13) . ?
C4B H4B 0.9600 . ?
C5B C6B 1.361(14) . ?
C5B H5B 0.9600 . ?
C6B H6B 0.9599 . ?

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
C10 C1 C2 127.8(7) . . ?
C10 C1 C8 123.6(7) . . ?
C2 C1 C8 107.1(7) . . ?
C15 C2 C1 127.8(7) . . ?
C15 C2 C3 123.5(7) . . ?
C1 C2 C3 108.1(7) . . ?
C25 C3 C2 129.3(7) . . ?
C25 C3 C9 125.2(7) . . ?
C2 C3 C9 105.6(6) . . ?
C9 C4 C5 118.9(7) . . ?
C9 C4 H4 120.6 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.0(8) . . ?
C6 C5 C30 123.0(8) . . ?
C4 C5 C30 117.0(7) . . ?
C5 C6 C7 122.8(7) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 116.6 . . ?
C8 C7 C6 116.8(8) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 122.6 . . ?
C7 C8 C9 122.1(7) . . ?
C7 C8 C1 131.2(8) . . ?
C9 C8 C1 106.6(7) . . ?
C4 C9 C8 119.2(7) . . ?
C4 C9 C3 130.9(7) . . ?
C8 C9 C3 110.0(7) . . ?
C1 C10 C11 123.9(7) . . ?
C1 C10 C13 124.4(7) . . ?
C11 C10 C13 111.3(7) . . ?
N12 C11 C10 178.0(9) . . ?
N14 C13 C10 178.3(9) . . ?
C16 C15 C2 133.5(7) . . ?
C16 C15 H15 114.6 . . ?
C2 C15 H15 111.6 . . ?
C15 C16 C21 117.9(7) . . ?
C15 C16 C17 125.8(7) . . ?
C21 C16 C17 116.1(7) . . ?
C18 C17 C16 120.9(7) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 120.9(7) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 118.5 . . ?
N22 C19 C20 122.9(8) . . ?
N22 C19 C18 120.2(8) . . ?
C20 C19 C18 116.9(7) . . ?
C21 C20 C19 121.3(8) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C16 123.1(7) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 116.9 . . ?
C19 N22 C23 121.4(7) . . ?
C19 N22 C24 122.1(8) . . ?
C23 N22 C24 116.4(7) . . ?
N22 C23 H23A 112.5 . . ?
N22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.3 . . ?
N22 C23 H23C 108.7 . . ?
H23A C23 H23C 108.3 . . ?
H23B C23 H23C 109.5 . . ?
N22 C24 H24A 112.6 . . ?
N22 C24 H24B 109.8 . . ?
H24A C24 H24B 107.8 . . ?
N22 C24 H24C 109.4 . . ?
H24A C24 H24C 107.8 . . ?
H24B C24 H24C 109.5 . . ?
C3 C25 C28 124.0(7) . . ?
C3 C25 C26 122.9(8) . . ?
C28 C25 C26 113.2(7) . . ?
N27 C26 C25 177.0(10) . . ?
N29 C28 C25 178.4(9) . . ?
O31 C30 O32 119.4(8) . . ?
O31 C30 C5 127.9(8) . . ?
O32 C30 C5 112.5(8) . . ?
C33 O32 C30 120.3(7) . . ?
O34 C33 O32 122.1(9) . . ?
O34 C33 C35 127.1(9) . . ?
O32 C33 C35 110.8(9) . . ?
C33 C35 H35A 108.9 . . ?
C33 C35 H35B 109.8 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 107.0 . . ?
H35A C35 H35C 106.8 . . ?
H35B C35 H35C 114.7 . . ?
C2B C1B C6B 119.7(11) . . ?
C2B C1B H1B 120.4 . . ?
C6B C1B H1B 119.9 . . ?
C1B C2B C3B 120.2(11) . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B H2B 119.9 . . ?
C2B C3B C4B 120.5(10) . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B H3B 119.0 . . ?
C5B C4B C3B 120.1(11) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 119.8 . . ?
C4B C5B C6B 119.6(10) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.5 . . ?
C1B C6B C5B 119.8(10) . . ?
C1B C6B H6B 119.5 . . ?
C5B C6B H6B 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C15 39.4(12) . . . . ?
C8 C1 C2 C15 -154.2(7) . . . . ?
C10 C1 C2 C3 -149.9(8) . . . . ?
C8 C1 C2 C3 16.4(8) . . . . ?
C15 C2 C3 C25 -26.2(12) . . . . ?
C1 C2 C3 C25 162.7(8) . . . . ?
C15 C2 C3 C9 155.4(7) . . . . ?
C1 C2 C3 C9 -15.8(8) . . . . ?
C9 C4 C5 C6 2.7(12) . . . . ?
C9 C4 C5 C30 -176.9(7) . . . . ?
C4 C5 C6 C7 0.0(13) . . . . ?
C30 C5 C6 C7 179.6(9) . . . . ?
C5 C6 C7 C8 -1.1(12) . . . . ?
C6 C7 C8 C9 -0.4(12) . . . . ?
C6 C7 C8 C1 -177.2(8) . . . . ?
C10 C1 C8 C7 -26.3(13) . . . . ?
C2 C1 C8 C7 166.6(8) . . . . ?
C10 C1 C8 C9 156.6(7) . . . . ?
C2 C1 C8 C9 -10.5(8) . . . . ?
C5 C4 C9 C8 -4.1(11) . . . . ?
C5 C4 C9 C3 175.8(7) . . . . ?
C7 C8 C9 C4 3.1(12) . . . . ?
C1 C8 C9 C4 -179.4(7) . . . . ?
C7 C8 C9 C3 -176.8(7) . . . . ?
C1 C8 C9 C3 0.7(8) . . . . ?
C25 C3 C9 C4 10.8(13) . . . . ?
C2 C3 C9 C4 -170.6(8) . . . . ?
C25 C3 C9 C8 -169.3(7) . . . . ?
C2 C3 C9 C8 9.3(8) . . . . ?
C2 C1 C10 C11 1.9(12) . . . . ?
C8 C1 C10 C11 -162.4(7) . . . . ?
C2 C1 C10 C13 173.7(7) . . . . ?
C8 C1 C10 C13 9.4(11) . . . . ?
C1 C2 C15 C16 13.2(14) . . . . ?
C3 C2 C15 C16 -156.2(8) . . . . ?
C2 C15 C16 C21 -170.5(8) . . . . ?
C2 C15 C16 C17 13.7(14) . . . . ?
C15 C16 C17 C18 -178.6(8) . . . . ?
C21 C16 C17 C18 5.5(11) . . . . ?
C16 C17 C18 C19 1.8(12) . . . . ?
C17 C18 C19 N22 172.2(8) . . . . ?
C17 C18 C19 C20 -7.9(11) . . . . ?
N22 C19 C20 C21 -173.4(8) . . . . ?
C18 C19 C20 C21 6.8(11) . . . . ?
C19 C20 C21 C16 0.6(12) . . . . ?
C15 C16 C21 C20 176.9(8) . . . . ?
C17 C16 C21 C20 -6.9(11) . . . . ?
C20 C19 N22 C23 3.7(12) . . . . ?
C18 C19 N22 C23 -176.5(8) . . . . ?
C20 C19 N22 C24 -177.7(9) . . . . ?
C18 C19 N22 C24 2.2(12) . . . . ?
C2 C3 C25 C28 174.7(8) . . . . ?
C9 C3 C25 C28 -7.1(12) . . . . ?
C2 C3 C25 C26 -5.2(12) . . . . ?
C9 C3 C25 C26 173.0(7) . . . . ?
C6 C5 C30 O31 175.9(9) . . . . ?
C4 C5 C30 O31 -4.6(14) . . . . ?
C6 C5 C30 O32 -8.7(12) . . . . ?
C4 C5 C30 O32 170.9(8) . . . . ?
O31 C30 O32 C33 -51.1(13) . . . . ?
C5 C30 O32 C33 133.0(8) . . . . ?
C30 O32 C33 O34 -16.5(14) . . . . ?
C30 O32 C33 C35 164.1(9) . . . . ?
C6B C1B C2B C3B 0.1(16) . . . . ?
C1B C2B C3B C4B -2.5(17) . . . . ?
C2B C3B C4B C5B 2.9(17) . . . . ?
C3B C4B C5B C6B -0.8(17) . . . . ?
C2B C1B C6B C5B 2.0(16) . . . . ?
C4B C5B C6B C1B -1.6(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_theta_full        26.0
_diffrn_measured_fraction_theta_full 0.99
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.053

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
_shelx_title                     ' Compound KT-12'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            262.92
_reflns_d_resolution_high        0.8103

_shelx_F_squared_multiplier      1.000


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetic anhydride'
