# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_16DAP-TP

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '1,6 DAP-TP'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H54 Cl8'
_chemical_formula_weight         1346.87

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 0.0024 '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 0.1599 0.2273 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic

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

_cell_length_a                   9.326(2)
_cell_length_b                   9.491(2)
_cell_length_c                   20.374(7)
_cell_angle_alpha                91.17(3)
_cell_angle_beta                 103.492(11)
_cell_angle_gamma                115.22(2)
_cell_volume                     1571.7(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             694
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9676
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103K
_diffrn_radiation_wavelength     0.85000
_diffrn_radiation_type           'synchrotron '
_diffrn_radiation_source         'SPring-8 BL38B1 beamline'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_measurement_device_type  ?
_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            8050
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_sigmaI/netI    0.2093
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.17
_reflns_number_total             2995
_reflns_number_gt                1250
_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)+(0.0583P)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         2995
_refine_ls_number_parameters     412
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.2266
_refine_ls_wR_factor_gt          0.1960
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_restrained_S_all      0.831
_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 0.2317(9) 0.2520(9) 0.9307(5) 0.070(2) Uani 1 1 d . . .
C2 C 0.3742(10) 0.2615(10) 0.9731(5) 0.083(3) Uani 1 1 d . . .
H1 H 0.4762 0.3352 0.9670 0.099 Uiso 1 1 calc R . .
C3 C 0.3763(9) 0.1684(10) 1.0247(5) 0.081(3) Uani 1 1 d . . .
H2 H 0.4780 0.1767 1.0520 0.097 Uiso 1 1 calc R . .
C4 C 0.2257(9) 0.0604(9) 1.0365(5) 0.072(2) Uani 1 1 d . . .
C5 C 0.0775(9) 0.0543(9) 0.9946(5) 0.070(2) Uani 1 1 d . . .
C6 C 0.0781(9) 0.1456(9) 0.9394(5) 0.068(2) Uani 1 1 d . . .
C7 C -0.0764(10) 0.1260(9) 0.8969(4) 0.074(2) Uani 1 1 d . . .
H3 H -0.0776 0.1836 0.8594 0.089 Uiso 1 1 calc R . .
C8 C -0.2215(9) 0.0277(9) 0.9085(5) 0.072(2) Uani 1 1 d . . .
H4 H -0.3217 0.0181 0.8792 0.086 Uiso 1 1 calc R . .
C9 C 0.2386(9) 0.3524(11) 0.8739(5) 0.077(3) Uani 1 1 d . . .
C10 C 0.2713(9) 0.3064(10) 0.8150(5) 0.074(2) Uani 1 1 d . . .
C11 C 0.2843(9) 0.4045(11) 0.7606(5) 0.075(2) Uani 1 1 d . . .
C12 C 0.2597(9) 0.5385(10) 0.7667(5) 0.073(2) Uani 1 1 d . . .
C13 C 0.2261(9) 0.5830(10) 0.8246(5) 0.075(2) Uani 1 1 d . . .
C14 C 0.2162(9) 0.4875(10) 0.8797(5) 0.072(2) Uani 1 1 d . . .
C15 C 0.1829(9) 0.5347(11) 0.9384(5) 0.079(3) Uani 1 1 d . . .
H5 H 0.1789 0.4740 0.9751 0.095 Uiso 1 1 calc R . .
C16 C 0.1565(9) 0.6634(12) 0.9442(5) 0.085(3) Uani 1 1 d . . .
H6 H 0.1304 0.6892 0.9838 0.102 Uiso 1 1 calc R . .
C17 C 0.1677(10) 0.7608(10) 0.8911(6) 0.083(3) Uani 1 1 d . . .
H7 H 0.1523 0.8529 0.8956 0.099 Uiso 1 1 calc R . .
C18 C 0.2009(9) 0.7192(10) 0.8341(6) 0.082(3) Uani 1 1 d . . .
H8 H 0.2075 0.7840 0.7989 0.098 Uiso 1 1 calc R . .
C19 C 0.2928(9) 0.1660(10) 0.8051(6) 0.085(3) Uani 1 1 d . . .
H9 H 0.2871 0.1003 0.8399 0.102 Uiso 1 1 calc R . .
C20 C 0.3211(10) 0.1272(10) 0.7468(6) 0.085(3) Uani 1 1 d . . .
H10 H 0.3321 0.0331 0.7411 0.102 Uiso 1 1 calc R . .
C21 C 0.3347(10) 0.2234(12) 0.6940(5) 0.091(3) Uani 1 1 d . . .
H11 H 0.3573 0.1947 0.6540 0.109 Uiso 1 1 calc R . .
C22 C 0.3151(9) 0.3586(10) 0.7009(5) 0.078(3) Uani 1 1 d . . .
H12 H 0.3224 0.4217 0.6650 0.094 Uiso 1 1 calc R . .
C23 C 0.2658(10) 0.6390(9) 0.7098(5) 0.073(2) Uani 1 1 d . . .
C24 C 0.1204(11) 0.6193(10) 0.6639(5) 0.083(3) Uani 1 1 d . . .
H13 H 0.0182 0.5412 0.6681 0.100 Uiso 1 1 calc R . .
C25 C 0.1226(10) 0.7113(11) 0.6126(5) 0.090(3) Uani 1 1 d . . .
C26 C 0.2727(10) 0.8300(10) 0.6078(5) 0.090(3) Uani 1 1 d . . .
H14 H 0.2733 0.9013 0.5757 0.109 Uiso 1 1 calc R . .
C27 C 0.4210(11) 0.8450(9) 0.6496(5) 0.082(3) Uani 1 1 d . . .
C28 C 0.4136(11) 0.7533(10) 0.7033(5) 0.085(3) Uani 1 1 d . . .
H15 H 0.5127 0.7704 0.7359 0.102 Uiso 1 1 calc R . .
C29 C 0.5825(11) 0.9617(10) 0.6405(5) 0.084(3) Uani 1 1 d . . .
C30 C 0.7309(12) 0.9828(10) 0.6823(6) 0.097(3) Uani 1 1 d . . .
H16 H 0.7316 0.9249 0.7197 0.116 Uiso 1 1 calc R . .
C31 C 0.8820(11) 1.0872(11) 0.6714(7) 0.108(4) Uani 1 1 d . . .
H17 H 0.9825 1.0990 0.7013 0.130 Uiso 1 1 calc R . .
C32 C 0.8836(13) 1.1740(13) 0.6162(6) 0.110(4) Uani 1 1 d . . .
H18 H 0.9835 1.2380 0.6055 0.132 Uiso 1 1 calc R . .
C33 C 0.7373(15) 1.1633(13) 0.5788(7) 0.133(4) Uani 1 1 d . . .
H19 H 0.7381 1.2308 0.5449 0.160 Uiso 1 1 calc R . .
C34 C 0.5807(12) 1.0547(12) 0.5879(6) 0.112(4) Uani 1 1 d . . .
H20 H 0.4802 1.0464 0.5594 0.135 Uiso 1 1 calc R . .
C35 C -0.0353(11) 0.6988(13) 0.5639(5) 0.089(3) Uani 1 1 d . . .
C36 C -0.1466(14) 0.5529(12) 0.5278(7) 0.109(4) Uani 1 1 d . . .
H21 H -0.1219 0.4663 0.5351 0.130 Uiso 1 1 calc R . .
C37 C -0.2930(13) 0.5279(14) 0.4815(6) 0.107(4) Uani 1 1 d . . .
H22 H -0.3664 0.4283 0.4554 0.128 Uiso 1 1 calc R . .
C38 C -0.3260(13) 0.6584(18) 0.4755(6) 0.114(4) Uani 1 1 d . . .
H23 H -0.4269 0.6450 0.4454 0.137 Uiso 1 1 calc R . .
C39 C -0.2213(14) 0.8026(14) 0.5102(6) 0.105(3) Uani 1 1 d . . .
H24 H -0.2486 0.8882 0.5054 0.126 Uiso 1 1 calc R . .
C40 C -0.0679(13) 0.8227(14) 0.5546(6) 0.113(4) Uani 1 1 d . . .
H25 H 0.0108 0.9241 0.5774 0.135 Uiso 1 1 calc R . .
C41A C -0.255(2) 0.4307(16) 0.8004(5) 0.083(6) Uiso 0.482(14) 1 d PD A 1
H26 H -0.1330 0.4843 0.8189 0.099 Uiso 0.482(14) 1 calc PR A 1
C42A C -0.255(3) 0.5811(17) 0.7859(6) 0.102(7) Uiso 0.482(14) 1 d PD A 1
H27 H -0.1329 0.6379 0.8046 0.123 Uiso 0.482(14) 1 calc PR A 1
Cl1 Cl -0.2760(3) 0.3809(3) 0.87999(15) 0.1114(10) Uani 1 1 d D . .
Cl2A Cl -0.2365(10) 0.3292(10) 0.7316(5) 0.114(3) Uiso 0.482(14) 1 d PD A 1
Cl3 Cl -0.2399(3) 0.6190(3) 0.70439(17) 0.1198(11) Uani 1 1 d D . .
Cl4A Cl -0.2857(8) 0.6607(10) 0.8585(4) 0.105(3) Uiso 0.482(14) 1 d PD A 1
C41B C -0.2671(19) 0.5197(12) 0.8277(6) 0.075(5) Uiso 0.518(14) 1 d PD A 2
H28 H -0.3896 0.4699 0.8097 0.090 Uiso 0.518(14) 1 calc PR A 2
C42B C -0.247(2) 0.4872(13) 0.7618(6) 0.078(5) Uiso 0.518(14) 1 d PD A 2
H29 H -0.3692 0.4296 0.7432 0.094 Uiso 0.518(14) 1 calc PR A 2
Cl4B Cl -0.2570(8) 0.7107(8) 0.8345(4) 0.108(3) Uiso 0.518(14) 1 d PD A 2
Cl2B Cl -0.2323(8) 0.3091(8) 0.7521(5) 0.098(3) Uiso 0.518(14) 1 d PD 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
C1 C2 1.372(10) . ?
C1 C6 1.413(10) . ?
C1 C9 1.510(11) . ?
C2 C3 1.388(11) . ?
C3 C4 1.423(10) . ?
C4 C8 1.409(11) 2_557 ?
C4 C5 1.421(10) . ?
C5 C6 1.434(11) . ?
C5 C5 1.446(14) 2_557 ?
C6 C7 1.429(10) . ?
C7 C8 1.356(10) . ?
C8 C4 1.409(11) 2_557 ?
C9 C14 1.391(12) . ?
C9 C10 1.409(12) . ?
C10 C19 1.447(12) . ?
C10 C11 1.456(12) . ?
C11 C12 1.392(11) . ?
C11 C22 1.414(12) . ?
C12 C13 1.392(12) . ?
C12 C23 1.512(11) . ?
C13 C18 1.426(12) . ?
C13 C14 1.451(12) . ?
C14 C15 1.415(12) . ?
C15 C16 1.353(11) . ?
C16 C17 1.431(12) . ?
C17 C18 1.363(12) . ?
C19 C20 1.350(12) . ?
C20 C21 1.418(12) . ?
C21 C22 1.380(12) . ?
C23 C28 1.383(10) . ?
C23 C24 1.390(11) . ?
C24 C25 1.374(12) . ?
C25 C26 1.401(11) . ?
C25 C35 1.527(12) . ?
C26 C27 1.391(11) . ?
C27 C28 1.409(12) . ?
C27 C29 1.499(11) . ?
C29 C30 1.373(11) . ?
C29 C34 1.404(13) . ?
C30 C31 1.407(11) . ?
C31 C32 1.407(14) . ?
C32 C33 1.359(13) . ?
C33 C34 1.442(13) . ?
C35 C40 1.342(12) . ?
C35 C36 1.383(12) . ?
C36 C37 1.387(13) . ?
C37 C38 1.398(14) . ?
C38 C39 1.352(14) . ?
C39 C40 1.434(13) . ?
C41A C42A 1.463(10) . ?
C41A Cl1 1.728(9) . ?
C41A Cl2A 1.769(9) . ?
C42A Cl3 1.731(9) . ?
C42A Cl4A 1.782(9) . ?
Cl1 C41B 1.699(8) . ?
Cl3 C42B 1.721(9) . ?
C41B C42B 1.443(10) . ?
C41B Cl4B 1.775(9) . ?
C42B Cl2B 1.763(9) . ?

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
C2 C1 C6 119.8(8) . . ?
C2 C1 C9 120.2(7) . . ?
C6 C1 C9 120.0(7) . . ?
C1 C2 C3 123.1(8) . . ?
C2 C3 C4 119.7(8) . . ?
C8 C4 C5 120.2(7) 2_557 . ?
C8 C4 C3 121.9(8) 2_557 . ?
C5 C4 C3 117.6(8) . . ?
C4 C5 C6 121.6(7) . . ?
C4 C5 C5 118.9(10) . 2_557 ?
C6 C5 C5 119.4(9) . 2_557 ?
C1 C6 C7 123.7(8) . . ?
C1 C6 C5 118.1(7) . . ?
C7 C6 C5 118.3(7) . . ?
C8 C7 C6 122.1(8) . . ?
C7 C8 C4 120.8(8) . 2_557 ?
C14 C9 C10 120.9(9) . . ?
C14 C9 C1 121.3(9) . . ?
C10 C9 C1 117.8(9) . . ?
C9 C10 C19 123.7(9) . . ?
C9 C10 C11 118.7(9) . . ?
C19 C10 C11 117.5(9) . . ?
C12 C11 C22 120.9(9) . . ?
C12 C11 C10 119.8(9) . . ?
C22 C11 C10 119.3(9) . . ?
C11 C12 C13 121.3(9) . . ?
C11 C12 C23 121.0(9) . . ?
C13 C12 C23 117.7(8) . . ?
C12 C13 C18 123.9(9) . . ?
C12 C13 C14 119.2(9) . . ?
C18 C13 C14 116.9(10) . . ?
C9 C14 C15 121.4(9) . . ?
C9 C14 C13 120.1(9) . . ?
C15 C14 C13 118.5(9) . . ?
C16 C15 C14 122.2(9) . . ?
C15 C16 C17 120.4(10) . . ?
C18 C17 C16 118.8(9) . . ?
C17 C18 C13 123.1(9) . . ?
C20 C19 C10 120.7(9) . . ?
C19 C20 C21 121.7(9) . . ?
C22 C21 C20 119.9(10) . . ?
C21 C22 C11 120.9(9) . . ?
C28 C23 C24 119.0(8) . . ?
C28 C23 C12 121.2(8) . . ?
C24 C23 C12 119.8(7) . . ?
C25 C24 C23 120.8(8) . . ?
C24 C25 C26 119.6(9) . . ?
C24 C25 C35 122.0(8) . . ?
C26 C25 C35 118.1(9) . . ?
C27 C26 C25 120.8(9) . . ?
C26 C27 C28 117.4(8) . . ?
C26 C27 C29 121.2(9) . . ?
C28 C27 C29 121.2(9) . . ?
C23 C28 C27 121.6(8) . . ?
C30 C29 C34 119.2(9) . . ?
C30 C29 C27 122.6(9) . . ?
C34 C29 C27 118.2(9) . . ?
C29 C30 C31 122.2(10) . . ?
C32 C31 C30 119.8(10) . . ?
C33 C32 C31 117.7(10) . . ?
C32 C33 C34 123.3(11) . . ?
C29 C34 C33 117.4(10) . . ?
C40 C35 C36 119.7(10) . . ?
C40 C35 C25 122.7(10) . . ?
C36 C35 C25 117.6(11) . . ?
C35 C36 C37 122.7(10) . . ?
C36 C37 C38 115.9(10) . . ?
C39 C38 C37 123.3(11) . . ?
C38 C39 C40 118.1(11) . . ?
C35 C40 C39 120.2(11) . . ?
C42A C41A Cl1 115.9(7) . . ?
C42A C41A Cl2A 113.1(7) . . ?
Cl1 C41A Cl2A 131.0(8) . . ?
C41A C42A Cl3 112.8(7) . . ?
C41A C42A Cl4A 106.8(7) . . ?
Cl3 C42A Cl4A 140.3(9) . . ?
C41B Cl1 C41A 36.0(5) . . ?
C42B Cl3 C42A 35.3(5) . . ?
C42B C41B Cl1 115.3(7) . . ?
C42B C41B Cl4B 107.9(7) . . ?
Cl1 C41B Cl4B 136.5(8) . . ?
C41B C42B Cl3 119.0(7) . . ?
C41B C42B Cl2B 112.4(7) . . ?
Cl3 C42B Cl2B 128.6(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
C6 C1 C2 C3 1.2(14) . . . . ?
C9 C1 C2 C3 -177.5(9) . . . . ?
C1 C2 C3 C4 -2.0(14) . . . . ?
C2 C3 C4 C8 -174.9(8) . . . 2_557 ?
C2 C3 C4 C5 -0.6(13) . . . . ?
C8 C4 C5 C6 178.4(8) 2_557 . . . ?
C3 C4 C5 C6 4.0(13) . . . . ?
C8 C4 C5 C5 -5.6(15) 2_557 . . 2_557 ?
C3 C4 C5 C5 -180.0(9) . . . 2_557 ?
C2 C1 C6 C7 -178.9(8) . . . . ?
C9 C1 C6 C7 -0.2(13) . . . . ?
C2 C1 C6 C5 2.1(12) . . . . ?
C9 C1 C6 C5 -179.2(8) . . . . ?
C4 C5 C6 C1 -4.8(13) . . . . ?
C5 C5 C6 C1 179.2(9) 2_557 . . . ?
C4 C5 C6 C7 176.2(8) . . . . ?
C5 C5 C6 C7 0.2(14) 2_557 . . . ?
C1 C6 C7 C8 -177.1(8) . . . . ?
C5 C6 C7 C8 1.8(12) . . . . ?
C6 C7 C8 C4 -0.2(13) . . . 2_557 ?
C2 C1 C9 C14 -102.2(10) . . . . ?
C6 C1 C9 C14 79.1(10) . . . . ?
C2 C1 C9 C10 76.8(10) . . . . ?
C6 C1 C9 C10 -101.9(9) . . . . ?
C14 C9 C10 C19 -178.8(7) . . . . ?
C1 C9 C10 C19 2.2(11) . . . . ?
C14 C9 C10 C11 1.1(11) . . . . ?
C1 C9 C10 C11 -177.8(7) . . . . ?
C9 C10 C11 C12 -1.9(11) . . . . ?
C19 C10 C11 C12 178.1(7) . . . . ?
C9 C10 C11 C22 -179.3(7) . . . . ?
C19 C10 C11 C22 0.7(11) . . . . ?
C22 C11 C12 C13 178.7(7) . . . . ?
C10 C11 C12 C13 1.4(11) . . . . ?
C22 C11 C12 C23 -0.2(11) . . . . ?
C10 C11 C12 C23 -177.5(7) . . . . ?
C11 C12 C13 C18 179.6(7) . . . . ?
C23 C12 C13 C18 -1.5(11) . . . . ?
C11 C12 C13 C14 -0.1(11) . . . . ?
C23 C12 C13 C14 178.8(7) . . . . ?
C10 C9 C14 C15 179.8(7) . . . . ?
C1 C9 C14 C15 -1.3(11) . . . . ?
C10 C9 C14 C13 0.1(11) . . . . ?
C1 C9 C14 C13 179.0(7) . . . . ?
C12 C13 C14 C9 -0.7(11) . . . . ?
C18 C13 C14 C9 179.7(7) . . . . ?
C12 C13 C14 C15 179.6(7) . . . . ?
C18 C13 C14 C15 -0.1(10) . . . . ?
C9 C14 C15 C16 -178.2(7) . . . . ?
C13 C14 C15 C16 1.5(11) . . . . ?
C14 C15 C16 C17 -2.4(12) . . . . ?
C15 C16 C17 C18 1.8(12) . . . . ?
C16 C17 C18 C13 -0.4(12) . . . . ?
C12 C13 C18 C17 179.9(8) . . . . ?
C14 C13 C18 C17 -0.5(11) . . . . ?
C9 C10 C19 C20 178.8(8) . . . . ?
C11 C10 C19 C20 -1.1(12) . . . . ?
C10 C19 C20 C21 1.6(13) . . . . ?
C19 C20 C21 C22 -1.5(13) . . . . ?
C20 C21 C22 C11 1.1(12) . . . . ?
C12 C11 C22 C21 -178.1(7) . . . . ?
C10 C11 C22 C21 -0.7(11) . . . . ?
C11 C12 C23 C28 -83.8(10) . . . . ?
C13 C12 C23 C28 97.3(10) . . . . ?
C11 C12 C23 C24 97.7(10) . . . . ?
C13 C12 C23 C24 -81.2(10) . . . . ?
C28 C23 C24 C25 0.2(14) . . . . ?
C12 C23 C24 C25 178.8(9) . . . . ?
C23 C24 C25 C26 -2.2(15) . . . . ?
C23 C24 C25 C35 -176.5(9) . . . . ?
C24 C25 C26 C27 7.1(15) . . . . ?
C35 C25 C26 C27 -178.4(9) . . . . ?
C25 C26 C27 C28 -9.6(14) . . . . ?
C25 C26 C27 C29 174.1(9) . . . . ?
C24 C23 C28 C27 -3.0(13) . . . . ?
C12 C23 C28 C27 178.5(9) . . . . ?
C26 C27 C28 C23 7.6(14) . . . . ?
C29 C27 C28 C23 -176.1(8) . . . . ?
C26 C27 C29 C30 177.9(9) . . . . ?
C28 C27 C29 C30 1.8(14) . . . . ?
C26 C27 C29 C34 -0.8(14) . . . . ?
C28 C27 C29 C34 -176.9(9) . . . . ?
C34 C29 C30 C31 -4.4(15) . . . . ?
C27 C29 C30 C31 176.9(8) . . . . ?
C29 C30 C31 C32 0.0(16) . . . . ?
C30 C31 C32 C33 5.7(17) . . . . ?
C31 C32 C33 C34 -7.4(19) . . . . ?
C30 C29 C34 C33 2.8(15) . . . . ?
C27 C29 C34 C33 -178.4(9) . . . . ?
C32 C33 C34 C29 3.1(18) . . . . ?
C24 C25 C35 C40 124.7(11) . . . . ?
C26 C25 C35 C40 -49.7(14) . . . . ?
C24 C25 C35 C36 -56.0(14) . . . . ?
C26 C25 C35 C36 129.6(10) . . . . ?
C40 C35 C36 C37 0.2(16) . . . . ?
C25 C35 C36 C37 -179.1(9) . . . . ?
C35 C36 C37 C38 -2.9(16) . . . . ?
C36 C37 C38 C39 2.2(16) . . . . ?
C37 C38 C39 C40 1.0(17) . . . . ?
C36 C35 C40 C39 3.3(15) . . . . ?
C25 C35 C40 C39 -177.5(9) . . . . ?
C38 C39 C40 C35 -3.9(16) . . . . ?
Cl1 C41A C42A Cl3 -178.3(10) . . . . ?
Cl2A C41A C42A Cl3 1.0(18) . . . . ?
Cl1 C41A C42A Cl4A -2.3(17) . . . . ?
Cl2A C41A C42A Cl4A 177.0(10) . . . . ?
C42A C41A Cl1 C41B 0.9(14) . . . . ?
Cl2A C41A Cl1 C41B -178(2) . . . . ?
C41A C42A Cl3 C42B -0.8(13) . . . . ?
Cl4A C42A Cl3 C42B -175(3) . . . . ?
C41A Cl1 C41B C42B 0.1(14) . . . . ?
C41A Cl1 C41B Cl4B -173(2) . . . . ?
Cl1 C41B C42B Cl3 179.0(9) . . . . ?
Cl4B C41B C42B Cl3 -6.3(16) . . . . ?
Cl1 C41B C42B Cl2B -1.2(16) . . . . ?
Cl4B C41B C42B Cl2B 173.5(9) . . . . ?
C42A Cl3 C42B C41B 2.0(15) . . . . ?
C42A Cl3 C42B Cl2B -178(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.906
_diffrn_reflns_theta_full        25.17
_diffrn_measured_fraction_theta_full 0.906
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.049
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrachloroethane'
_exptl_crystal_preparation       Luminescent
_database_code_depnum_ccdc_archive 'CCDC 1013318'
