# 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_dactp
_database_code_depnum_ccdc_archive 'CCDC 1430603'
_audit_update_record             
;
2015-10-11 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
6,12-bis-(10-[1,1';3',1'']terphenyl-5'-yl-anthracen-9-yl)-chrysene
_chemical_name_common            DAC-TP
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H60 Cl4'
_chemical_formula_weight         1331.22

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   9.6963(13)
_cell_length_b                   32.629(4)
_cell_length_c                   11.4490(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.025(2)
_cell_angle_gamma                90.00
_cell_volume                     3333.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.9707
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoKa
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APAX II ULTRA'
_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            16064
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5876
_reflns_number_gt                3910
_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    'ORTEP 3 for windows'
_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/[ s²(Fo²)+(0.0597P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       none
_refine_ls_number_reflns         5876
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
C1 C 0.0589(3) 0.01355(8) 0.0323(3) 0.0116(6) Uani 1 1 d . . .
C2 C 0.1086(3) 0.04077(8) -0.0406(3) 0.0119(6) Uani 1 1 d . . .
H1 H 0.1885 0.0591 0.0029 0.014 Uiso 1 1 calc R . .
C3 C 0.0468(3) 0.04173(8) -0.1694(3) 0.0124(6) Uani 1 1 d . . .
C4 C -0.0736(3) 0.01412(8) -0.2386(3) 0.0129(6) Uani 1 1 d . . .
C5 C -0.1264(3) -0.01348(8) -0.1692(3) 0.0133(6) Uani 1 1 d . . .
C6 C -0.2443(3) -0.04030(8) -0.2399(3) 0.0158(6) Uani 1 1 d . . .
H2 H -0.2815 -0.0592 -0.1962 0.019 Uiso 1 1 calc R . .
C7 C -0.3060(3) -0.03969(9) -0.3697(3) 0.0200(7) Uani 1 1 d . . .
H3 H -0.3858 -0.0578 -0.4143 0.024 Uiso 1 1 calc R . .
C8 C -0.2528(3) -0.01260(8) -0.4378(3) 0.0200(7) Uani 1 1 d . . .
H4 H -0.2955 -0.0125 -0.5280 0.024 Uiso 1 1 calc R . .
C9 C -0.1384(3) 0.01381(8) -0.3724(3) 0.0163(6) Uani 1 1 d . . .
H5 H -0.1021 0.0322 -0.4181 0.020 Uiso 1 1 calc R . .
C10 C 0.1051(3) 0.07136(8) -0.2380(2) 0.0122(6) Uani 1 1 d . . .
C11 C 0.2459(3) 0.06465(8) -0.2443(2) 0.0126(6) Uani 1 1 d . . .
C12 C 0.3319(3) 0.02855(8) -0.1919(3) 0.0156(6) Uani 1 1 d . . .
H6 H 0.2944 0.0088 -0.1506 0.019 Uiso 1 1 calc R . .
C13 C 0.4655(3) 0.02206(8) -0.2002(3) 0.0179(7) Uani 1 1 d . . .
H7 H 0.5213 -0.0019 -0.1639 0.021 Uiso 1 1 calc R . .
C14 C 0.5232(3) 0.05075(8) -0.2626(3) 0.0162(6) Uani 1 1 d . . .
H8 H 0.6170 0.0458 -0.2682 0.019 Uiso 1 1 calc R . .
C15 C 0.4445(3) 0.08530(8) -0.3144(3) 0.0154(6) Uani 1 1 d . . .
H9 H 0.4843 0.1042 -0.3562 0.018 Uiso 1 1 calc R . .
C16 C 0.3036(3) 0.09387(8) -0.3074(3) 0.0124(6) Uani 1 1 d . . .
C17 C 0.2199(3) 0.12920(8) -0.3622(2) 0.0123(6) Uani 1 1 d . . .
C18 C 0.0796(3) 0.13582(8) -0.3564(2) 0.0119(6) Uani 1 1 d . . .
C19 C -0.0083(3) 0.17148(8) -0.4104(3) 0.0158(6) Uani 1 1 d . . .
H10 H 0.0302 0.1916 -0.4494 0.019 Uiso 1 1 calc R . .
C20 C -0.1454(3) 0.17713(8) -0.4070(3) 0.0178(7) Uani 1 1 d . . .
H11 H -0.2021 0.2009 -0.4443 0.021 Uiso 1 1 calc R . .
C21 C -0.2042(3) 0.14773(8) -0.3481(3) 0.0163(6) Uani 1 1 d . . .
H12 H -0.3008 0.1517 -0.3470 0.020 Uiso 1 1 calc R . .
C22 C -0.1234(3) 0.11387(8) -0.2930(3) 0.0141(6) Uani 1 1 d . . .
H13 H -0.1638 0.0947 -0.2525 0.017 Uiso 1 1 calc R . .
C23 C 0.0212(3) 0.10647(8) -0.2948(2) 0.0109(6) Uani 1 1 d . . .
C24 C 0.2771(3) 0.15845(8) -0.4334(3) 0.0125(6) Uani 1 1 d . . .
C25 C 0.3932(3) 0.18553(8) -0.3699(3) 0.0128(6) Uani 1 1 d . . .
H14 H 0.4333 0.1866 -0.2798 0.015 Uiso 1 1 calc R . .
C26 C 0.4519(3) 0.21128(8) -0.4372(3) 0.0137(6) Uani 1 1 d . . .
C27 C 0.3898(3) 0.20886(8) -0.5696(3) 0.0142(6) Uani 1 1 d . . .
H15 H 0.4317 0.2251 -0.6162 0.017 Uiso 1 1 calc R . .
C28 C 0.2683(3) 0.18347(8) -0.6361(3) 0.0132(6) Uani 1 1 d . . .
C29 C 0.2144(3) 0.15809(8) -0.5655(3) 0.0140(6) Uani 1 1 d . . .
H16 H 0.1330 0.1402 -0.6085 0.017 Uiso 1 1 calc R . .
C30 C 0.5769(3) 0.24013(8) -0.3702(3) 0.0143(6) Uani 1 1 d . . .
C31 C 0.6746(3) 0.23359(8) -0.2445(3) 0.0182(7) Uani 1 1 d . . .
H17 H 0.6585 0.2109 -0.1992 0.022 Uiso 1 1 calc R . .
C32 C 0.7948(3) 0.25959(9) -0.1847(3) 0.0236(7) Uani 1 1 d . . .
H18 H 0.8589 0.2549 -0.0986 0.028 Uiso 1 1 calc R . .
C33 C 0.8215(3) 0.29199(9) -0.2487(3) 0.0265(8) Uani 1 1 d . . .
H19 H 0.9052 0.3094 -0.2077 0.032 Uiso 1 1 calc R . .
C34 C 0.7260(3) 0.29939(9) -0.3738(3) 0.0249(7) Uani 1 1 d . . .
H20 H 0.7445 0.3218 -0.4187 0.030 Uiso 1 1 calc R . .
C35 C 0.6039(3) 0.27411(8) -0.4328(3) 0.0198(7) Uani 1 1 d . . .
H21 H 0.5371 0.2799 -0.5174 0.024 Uiso 1 1 calc R . .
C36 C 0.1999(3) 0.18332(8) -0.7768(3) 0.0143(6) Uani 1 1 d . . .
C37 C 0.2173(3) 0.21654(9) -0.8462(3) 0.0213(7) Uani 1 1 d . . .
H22 H 0.2729 0.2397 -0.8024 0.026 Uiso 1 1 calc R . .
C38 C 0.1559(3) 0.21653(9) -0.9771(3) 0.0231(7) Uani 1 1 d . . .
H23 H 0.1701 0.2395 -1.0221 0.028 Uiso 1 1 calc R . .
C39 C 0.0739(3) 0.18332(9) -1.0433(3) 0.0211(7) Uani 1 1 d . . .
H24 H 0.0328 0.1831 -1.1334 0.025 Uiso 1 1 calc R . .
C40 C 0.0526(3) 0.15031(8) -0.9763(3) 0.0199(7) Uani 1 1 d . . .
H25 H -0.0053 0.1275 -1.0208 0.024 Uiso 1 1 calc R . .
C41 C 0.1150(3) 0.15022(8) -0.8451(3) 0.0168(7) Uani 1 1 d . . .
H26 H 0.0998 0.1272 -0.8006 0.020 Uiso 1 1 calc R . .
C42 C 0.6845(3) 0.08905(8) 0.1284(3) 0.0193(7) Uani 1 1 d . . .
C43 C 0.7433(3) 0.08976(8) 0.2602(3) 0.0200(7) Uani 1 1 d . . .
C44 C 0.6593(3) 0.10633(9) 0.3224(3) 0.0295(8) Uani 1 1 d . . .
H27 H 0.6981 0.1066 0.4125 0.035 Uiso 1 1 calc R . .
C45 C 0.5199(3) 0.12234(10) 0.2539(3) 0.0336(8) Uani 1 1 d . . .
H28 H 0.4636 0.1341 0.2971 0.040 Uiso 1 1 calc R . .
C46 C 0.4603(3) 0.12152(9) 0.1219(3) 0.0312(8) Uani 1 1 d . . .
H29 H 0.3634 0.1324 0.0751 0.037 Uiso 1 1 calc R . .
C47 C 0.5432(3) 0.10471(9) 0.0599(3) 0.0257(8) Uani 1 1 d . . .
H30 H 0.5032 0.1039 -0.0303 0.031 Uiso 1 1 calc R . .
Cl1 Cl 0.78830(8) 0.06871(2) 0.04896(7) 0.0258(2) Uani 1 1 d . . .
Cl2 Cl 0.91929(8) 0.07008(2) 0.34732(7) 0.0278(2) Uani 1 1 d . . .


_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 C1 1.405(5) 3 ?
C1 C2 1.425(4) . ?
C1 C5 1.443(4) 3 ?
C2 C3 1.358(4) . ?
C3 C4 1.442(4) . ?
C3 C10 1.489(4) . ?
C4 C9 1.410(4) . ?
C4 C5 1.422(4) . ?
C5 C6 1.416(4) . ?
C5 C1 1.443(4) 3 ?
C6 C7 1.367(4) . ?
C7 C8 1.403(4) . ?
C8 C9 1.373(4) . ?
C10 C23 1.408(4) . ?
C10 C11 1.412(4) . ?
C11 C12 1.432(4) . ?
C11 C16 1.435(4) . ?
C12 C13 1.353(4) . ?
C13 C14 1.419(4) . ?
C14 C15 1.361(4) . ?
C15 C16 1.428(4) . ?
C16 C17 1.408(4) . ?
C17 C18 1.405(4) . ?
C17 C24 1.495(4) . ?
C18 C23 1.431(4) . ?
C18 C19 1.432(4) . ?
C19 C20 1.358(4) . ?
C20 C21 1.415(4) . ?
C21 C22 1.358(4) . ?
C22 C23 1.431(4) . ?
C24 C25 1.391(4) . ?
C24 C29 1.393(4) . ?
C25 C26 1.402(4) . ?
C26 C27 1.397(4) . ?
C26 C30 1.489(4) . ?
C27 C28 1.397(3) . ?
C28 C29 1.394(4) . ?
C28 C36 1.483(4) . ?
C30 C31 1.395(4) . ?
C30 C35 1.399(4) . ?
C31 C32 1.386(4) . ?
C32 C33 1.368(4) . ?
C33 C34 1.389(4) . ?
C34 C35 1.383(4) . ?
C36 C37 1.393(4) . ?
C36 C41 1.397(4) . ?
C37 C38 1.380(4) . ?
C38 C39 1.382(4) . ?
C39 C40 1.384(4) . ?
C40 C41 1.382(4) . ?
C42 C47 1.383(4) . ?
C42 C43 1.389(4) . ?
C42 Cl1 1.731(3) . ?
C43 C44 1.384(4) . ?
C43 Cl2 1.728(3) . ?
C44 C45 1.373(4) . ?
C45 C46 1.391(5) . ?
C46 C47 1.378(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C1 C2 118.4(3) 3 . ?
C1 C1 C5 120.1(3) 3 3 ?
C2 C1 C5 121.6(2) . 3 ?
C3 C2 C1 123.0(2) . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 C10 119.4(2) . . ?
C4 C3 C10 120.6(2) . . ?
C9 C4 C5 119.8(2) . . ?
C9 C4 C3 121.5(2) . . ?
C5 C4 C3 118.7(2) . . ?
C6 C5 C4 117.3(2) . . ?
C6 C5 C1 122.8(2) . 3 ?
C4 C5 C1 119.9(2) . 3 ?
C7 C6 C5 121.6(3) . . ?
C6 C7 C8 120.9(3) . . ?
C9 C8 C7 119.1(3) . . ?
C8 C9 C4 121.2(3) . . ?
C23 C10 C11 119.9(2) . . ?
C23 C10 C3 120.1(2) . . ?
C11 C10 C3 120.0(2) . . ?
C10 C11 C12 121.5(2) . . ?
C10 C11 C16 119.8(2) . . ?
C12 C11 C16 118.7(2) . . ?
C13 C12 C11 121.0(3) . . ?
C12 C13 C14 120.6(3) . . ?
C15 C14 C13 120.1(3) . . ?
C14 C15 C16 121.6(3) . . ?
C17 C16 C15 122.2(2) . . ?
C17 C16 C11 119.9(2) . . ?
C15 C16 C11 117.9(2) . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 C24 120.0(2) . . ?
C16 C17 C24 119.6(2) . . ?
C17 C18 C23 119.8(2) . . ?
C17 C18 C19 121.9(2) . . ?
C23 C18 C19 118.2(2) . . ?
C20 C19 C18 121.5(3) . . ?
C19 C20 C21 120.2(3) . . ?
C22 C21 C20 120.4(3) . . ?
C21 C22 C23 121.4(3) . . ?
C10 C23 C18 120.2(2) . . ?
C10 C23 C22 121.5(2) . . ?
C18 C23 C22 118.2(2) . . ?
C25 C24 C29 119.5(2) . . ?
C25 C24 C17 121.2(2) . . ?
C29 C24 C17 119.3(2) . . ?
C24 C25 C26 120.9(3) . . ?
C27 C26 C25 117.8(2) . . ?
C27 C26 C30 120.9(2) . . ?
C25 C26 C30 121.3(2) . . ?
C26 C27 C28 122.6(3) . . ?
C29 C28 C27 117.6(3) . . ?
C29 C28 C36 121.2(2) . . ?
C27 C28 C36 121.2(2) . . ?
C24 C29 C28 121.4(2) . . ?
C31 C30 C35 117.5(2) . . ?
C31 C30 C26 121.5(2) . . ?
C35 C30 C26 120.9(2) . . ?
C32 C31 C30 121.1(3) . . ?
C33 C32 C31 120.5(3) . . ?
C32 C33 C34 119.8(3) . . ?
C35 C34 C33 119.9(3) . . ?
C34 C35 C30 121.2(3) . . ?
C37 C36 C41 117.3(3) . . ?
C37 C36 C28 121.0(2) . . ?
C41 C36 C28 121.8(2) . . ?
C38 C37 C36 121.5(3) . . ?
C37 C38 C39 120.5(3) . . ?
C38 C39 C40 119.0(3) . . ?
C41 C40 C39 120.5(3) . . ?
C40 C41 C36 121.2(3) . . ?
C47 C42 C43 120.3(3) . . ?
C47 C42 Cl1 119.6(2) . . ?
C43 C42 Cl1 120.1(2) . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 Cl2 119.7(3) . . ?
C42 C43 Cl2 120.9(2) . . ?
C45 C44 C43 120.0(3) . . ?
C44 C45 C46 120.8(3) . . ?
C47 C46 C45 119.3(3) . . ?
C46 C47 C42 120.2(3) . . ?

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
C1 C1 C2 C3 0.2(4) 3 . . . ?
C5 C1 C2 C3 -179.6(2) 3 . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C1 C2 C3 C10 179.6(2) . . . . ?
C2 C3 C4 C9 -178.8(2) . . . . ?
C10 C3 C4 C9 0.9(4) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C10 C3 C4 C5 -179.6(2) . . . . ?
C9 C4 C5 C6 -0.2(4) . . . . ?
C3 C4 C5 C6 -179.7(2) . . . . ?
C9 C4 C5 C1 179.2(2) . . . 3 ?
C3 C4 C5 C1 -0.3(4) . . . 3 ?
C4 C5 C6 C7 -0.4(4) . . . . ?
C1 C5 C6 C7 -179.8(3) 3 . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C5 C4 C9 C8 0.4(4) . . . . ?
C3 C4 C9 C8 179.9(3) . . . . ?
C2 C3 C10 C23 -105.7(3) . . . . ?
C4 C3 C10 C23 74.5(3) . . . . ?
C2 C3 C10 C11 73.2(3) . . . . ?
C4 C3 C10 C11 -106.5(3) . . . . ?
C23 C10 C11 C12 -177.6(2) . . . . ?
C3 C10 C11 C12 3.5(4) . . . . ?
C23 C10 C11 C16 0.7(4) . . . . ?
C3 C10 C11 C16 -178.2(2) . . . . ?
C10 C11 C12 C13 178.9(3) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C17 -179.0(3) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
C10 C11 C16 C17 0.3(4) . . . . ?
C12 C11 C16 C17 178.6(2) . . . . ?
C10 C11 C16 C15 -178.4(2) . . . . ?
C12 C11 C16 C15 0.0(4) . . . . ?
C15 C16 C17 C18 178.1(2) . . . . ?
C11 C16 C17 C18 -0.5(4) . . . . ?
C15 C16 C17 C24 1.7(4) . . . . ?
C11 C16 C17 C24 -177.0(2) . . . . ?
C16 C17 C18 C23 -0.2(4) . . . . ?
C24 C17 C18 C23 176.2(2) . . . . ?
C16 C17 C18 C19 179.6(2) . . . . ?
C24 C17 C18 C19 -4.0(4) . . . . ?
C17 C18 C19 C20 178.4(3) . . . . ?
C23 C18 C19 C20 -1.8(4) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C20 C21 C22 C23 -1.2(4) . . . . ?
C11 C10 C23 C18 -1.4(4) . . . . ?
C3 C10 C23 C18 177.5(2) . . . . ?
C11 C10 C23 C22 178.5(2) . . . . ?
C3 C10 C23 C22 -2.5(4) . . . . ?
C17 C18 C23 C10 1.2(4) . . . . ?
C19 C18 C23 C10 -178.6(2) . . . . ?
C17 C18 C23 C22 -178.8(2) . . . . ?
C19 C18 C23 C22 1.4(4) . . . . ?
C21 C22 C23 C10 -179.9(3) . . . . ?
C21 C22 C23 C18 0.1(4) . . . . ?
C18 C17 C24 C25 107.2(3) . . . . ?
C16 C17 C24 C25 -76.3(3) . . . . ?
C18 C17 C24 C29 -73.7(3) . . . . ?
C16 C17 C24 C29 102.7(3) . . . . ?
C29 C24 C25 C26 -2.6(4) . . . . ?
C17 C24 C25 C26 176.4(2) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C24 C25 C26 C30 -179.5(2) . . . . ?
C25 C26 C27 C28 3.1(4) . . . . ?
C30 C26 C27 C28 -177.2(2) . . . . ?
C26 C27 C28 C29 -3.7(4) . . . . ?
C26 C27 C28 C36 176.6(2) . . . . ?
C25 C24 C29 C28 2.0(4) . . . . ?
C17 C24 C29 C28 -177.1(2) . . . . ?
C27 C28 C29 C24 1.1(4) . . . . ?
C36 C28 C29 C24 -179.3(2) . . . . ?
C27 C26 C30 C31 -156.8(3) . . . . ?
C25 C26 C30 C31 22.8(4) . . . . ?
C27 C26 C30 C35 20.9(4) . . . . ?
C25 C26 C30 C35 -159.5(3) . . . . ?
C35 C30 C31 C32 -0.7(4) . . . . ?
C26 C30 C31 C32 177.1(3) . . . . ?
C30 C31 C32 C33 -1.1(4) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C33 C34 C35 C30 -2.1(5) . . . . ?
C31 C30 C35 C34 2.3(4) . . . . ?
C26 C30 C35 C34 -175.5(3) . . . . ?
C29 C28 C36 C37 158.7(3) . . . . ?
C27 C28 C36 C37 -21.7(4) . . . . ?
C29 C28 C36 C41 -21.0(4) . . . . ?
C27 C28 C36 C41 158.6(3) . . . . ?
C41 C36 C37 C38 -1.2(4) . . . . ?
C28 C36 C37 C38 179.1(3) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
C37 C38 C39 C40 0.9(4) . . . . ?
C38 C39 C40 C41 -1.3(4) . . . . ?
C39 C40 C41 C36 0.4(4) . . . . ?
C37 C36 C41 C40 0.8(4) . . . . ?
C28 C36 C41 C40 -179.5(2) . . . . ?
C47 C42 C43 C44 -0.1(4) . . . . ?
Cl1 C42 C43 C44 179.6(2) . . . . ?
C47 C42 C43 Cl2 179.7(2) . . . . ?
Cl1 C42 C43 Cl2 -0.6(3) . . . . ?
C42 C43 C44 C45 -0.8(4) . . . . ?
Cl2 C43 C44 C45 179.4(2) . . . . ?
C43 C44 C45 C46 1.1(5) . . . . ?
C44 C45 C46 C47 -0.5(5) . . . . ?
C45 C46 C47 C42 -0.3(5) . . . . ?
C43 C42 C47 C46 0.7(4) . . . . ?
Cl1 C42 C47 C46 -179.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.069
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
