# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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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
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data_16a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            
2,5-dibromo-1,4-phenylenebis((1-pyrenyl)maleate)
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H40 Br2 O8'
_chemical_formula_sum            'C54 H40 Br2 O8'
_chemical_formula_weight         976.68

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'
Br Br -0.2901 2.4595 '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   P2(1)/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                   8.9924(5)
_cell_length_b                   17.9529(10)
_cell_length_c                   15.1993(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.317(3)
_cell_angle_gamma                90.00
_cell_volume                     2199.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.12

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5023
_exptl_absorpt_correction_T_max  0.9109
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            117994
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         30.11
_reflns_number_total             6445
_reflns_number_gt                4333
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  'WINGX (Farrugia)'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. All non-hydrogens were refined 
anisotropically. Hydrogen atoms were assigned to ideal positions and refined 
isotropically using a riding model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+2.3116P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6445
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.76774(3) 0.000693(13) 0.090741(17) 0.02491(7) Uani 1 1 d . . .
O1 O -0.4586(2) -0.30234(9) 0.15741(15) 0.0404(4) Uani 1 1 d . . .
O2 O -0.4217(2) -0.23707(10) 0.29225(13) 0.0423(5) Uani 1 1 d . . .
O3 O -0.79748(17) -0.14831(8) -0.04235(11) 0.0219(3) Uani 1 1 d . . .
O4 O -0.76071(19) -0.20909(9) 0.09510(11) 0.0274(3) Uani 1 1 d . . .
C1 C -0.0386(4) 0.11860(16) 0.44399(19) 0.0417(6) Uani 1 1 d . . .
H1 H -0.1140 0.1458 0.4575 0.050 Uiso 1 1 calc R . .
C2 C 0.1238(4) 0.14258(17) 0.4807(2) 0.0477(7) Uani 1 1 d . . .
H2 H 0.1568 0.1854 0.5190 0.057 Uiso 1 1 calc R . .
C3 C 0.2376(4) 0.10317(17) 0.46076(19) 0.0459(7) Uani 1 1 d . . .
H3 H 0.3462 0.1203 0.4856 0.055 Uiso 1 1 calc R . .
C4 C 0.1933(3) 0.03818(16) 0.40430(18) 0.0357(6) Uani 1 1 d . . .
C5 C 0.3070(3) -0.00411(16) 0.38165(19) 0.0399(6) Uani 1 1 d . . .
H5 H 0.4162 0.0121 0.4052 0.048 Uiso 1 1 calc R . .
C6 C 0.2604(3) -0.06651(16) 0.32731(19) 0.0365(6) Uani 1 1 d . . .
H6 H 0.3384 -0.0927 0.3149 0.044 Uiso 1 1 calc R . .
C7 C 0.0921(3) -0.09395(14) 0.28776(17) 0.0282(5) Uani 1 1 d . . .
C8 C -0.0251(3) -0.05286(13) 0.30797(16) 0.0237(5) Uani 1 1 d . . .
C9 C 0.0252(3) 0.01280(13) 0.36656(17) 0.0287(5) Uani 1 1 d . . .
C10 C -0.0917(3) 0.05374(14) 0.38653(17) 0.0306(5) Uani 1 1 d . . .
C11 C -0.2587(3) 0.02773(15) 0.34699(18) 0.0313(5) Uani 1 1 d . . .
H11 H -0.3358 0.0540 0.3601 0.038 Uiso 1 1 calc R . .
C12 C -0.3076(3) -0.03446(13) 0.29081(17) 0.0267(5) Uani 1 1 d . . .
H12 H -0.4176 -0.0497 0.2658 0.032 Uiso 1 1 calc R . .
C13 C -0.1931(3) -0.07739(12) 0.26893(15) 0.0214(4) Uani 1 1 d . . .
C14 C -0.2394(2) -0.14242(12) 0.21099(16) 0.0218(4) Uani 1 1 d . . .
C15 C -0.1216(3) -0.18270(13) 0.19398(17) 0.0264(5) Uani 1 1 d . . .
H15 H -0.1526 -0.2265 0.1576 0.032 Uiso 1 1 calc R . .
C16 C 0.0415(3) -0.15784(14) 0.23095(18) 0.0308(5) Uani 1 1 d . . .
H16 H 0.1176 -0.1845 0.2173 0.037 Uiso 1 1 calc R . .
C17 C -0.4138(3) -0.16987(12) 0.16419(16) 0.0214(4) Uani 1 1 d . . .
C18 C -0.4380(3) -0.24466(13) 0.20155(18) 0.0282(5) Uani 1 1 d . . .
C19 C -0.4482(4) -0.30373(18) 0.3380(2) 0.0513(8) Uani 1 1 d . . .
H19A H -0.3835 -0.3005 0.4087 0.062 Uiso 1 1 calc R . .
H19B H -0.4110 -0.3471 0.3153 0.062 Uiso 1 1 calc R . .
C20 C -0.6242(3) -0.31198(16) 0.3139(2) 0.0434(7) Uani 1 1 d . . .
H20A H -0.6578 -0.2718 0.3427 0.065 Uiso 1 1 calc R . .
H20B H -0.6411 -0.3585 0.3393 0.065 Uiso 1 1 calc R . .
H20C H -0.6890 -0.3111 0.2439 0.065 Uiso 1 1 calc R . .
C21 C -0.5405(2) -0.13475(11) 0.09260(16) 0.0194(4) Uani 1 1 d . . .
C22 C -0.7108(3) -0.16870(11) 0.05091(16) 0.0198(4) Uani 1 1 d . . .
C23 C -0.9686(3) -0.17379(13) -0.09243(16) 0.0254(5) Uani 1 1 d . . .
H23A H -1.0290 -0.1604 -0.0553 0.031 Uiso 1 1 calc R . .
H23B H -0.9730 -0.2274 -0.1008 0.031 Uiso 1 1 calc R . .
C24 C -1.0414(3) -0.13523(14) -0.19054(17) 0.0276(5) Uani 1 1 d . . .
H24A H -1.0306 -0.0823 -0.1809 0.041 Uiso 1 1 calc R . .
H24B H -1.1567 -0.1480 -0.2260 0.041 Uiso 1 1 calc R . .
H24C H -0.9834 -0.1508 -0.2273 0.041 Uiso 1 1 calc R . .
C25 C -0.5184(2) -0.06503(11) 0.04734(15) 0.0172(4) Uani 1 1 d . . .
C26 C -0.5974(2) 0.06184(11) -0.00977(15) 0.0176(4) Uani 1 1 d . . .
H26 H -0.6642 0.1030 -0.0160 0.021 Uiso 1 1 calc R . .
C27 C -0.6146(2) -0.00131(11) 0.03649(14) 0.0170(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.02502(11) 0.02185(11) 0.03596(13) 0.00360(10) 0.02087(9) 0.00294(9)
O1 0.0435(10) 0.0182(9) 0.0652(13) 0.0068(9) 0.0292(10) 0.0045(7)
O2 0.0488(11) 0.0393(11) 0.0316(10) 0.0132(8) 0.0115(9) -0.0147(9)
O3 0.0168(7) 0.0243(8) 0.0218(8) 0.0022(6) 0.0060(6) -0.0050(6)
O4 0.0267(8) 0.0264(8) 0.0299(9) 0.0084(7) 0.0135(7) -0.0028(6)
C1 0.0557(17) 0.0367(15) 0.0299(14) -0.0029(12) 0.0164(13) -0.0058(13)
C2 0.0614(19) 0.0414(16) 0.0303(15) -0.0052(13) 0.0112(14) -0.0173(14)
C3 0.0455(16) 0.0498(18) 0.0265(14) 0.0038(13) 0.0016(12) -0.0212(14)
C4 0.0294(12) 0.0464(16) 0.0228(12) 0.0089(11) 0.0039(10) -0.0108(11)
C5 0.0216(11) 0.0576(18) 0.0307(13) 0.0131(14) 0.0028(10) -0.0085(12)
C6 0.0213(11) 0.0526(17) 0.0339(14) 0.0144(13) 0.0108(10) 0.0022(11)
C7 0.0211(11) 0.0370(13) 0.0260(12) 0.0122(10) 0.0099(9) 0.0046(9)
C8 0.0202(10) 0.0295(12) 0.0181(11) 0.0082(9) 0.0055(8) 0.0000(8)
C9 0.0279(11) 0.0340(14) 0.0189(11) 0.0063(9) 0.0055(9) -0.0068(9)
C10 0.0387(13) 0.0291(12) 0.0224(12) 0.0006(10) 0.0123(10) -0.0047(10)
C11 0.0339(13) 0.0331(12) 0.0302(13) 0.0001(11) 0.0171(11) 0.0003(10)
C12 0.0232(11) 0.0302(12) 0.0273(12) 0.0051(10) 0.0117(9) 0.0009(9)
C13 0.0203(10) 0.0237(11) 0.0197(11) 0.0075(9) 0.0083(8) 0.0012(8)
C14 0.0182(10) 0.0227(11) 0.0219(11) 0.0094(9) 0.0065(8) 0.0029(8)
C15 0.0263(11) 0.0230(11) 0.0287(12) 0.0054(9) 0.0110(10) 0.0052(9)
C16 0.0245(11) 0.0359(14) 0.0342(13) 0.0115(11) 0.0150(10) 0.0098(10)
C17 0.0225(10) 0.0183(10) 0.0245(11) 0.0018(9) 0.0114(9) -0.0016(8)
C18 0.0206(10) 0.0252(12) 0.0349(14) 0.0126(10) 0.0089(10) 0.0018(9)
C19 0.0447(16) 0.0539(18) 0.0470(17) 0.0313(15) 0.0128(13) -0.0093(14)
C20 0.0417(15) 0.0447(16) 0.0502(17) 0.0180(14) 0.0264(14) 0.0058(12)
C21 0.0201(10) 0.0158(10) 0.0243(11) 0.0014(8) 0.0115(8) 0.0001(8)
C22 0.0204(10) 0.0155(10) 0.0241(11) 0.0004(8) 0.0104(9) 0.0003(8)
C23 0.0165(10) 0.0275(12) 0.0289(12) -0.0021(10) 0.0069(9) -0.0061(8)
C24 0.0200(10) 0.0343(13) 0.0248(12) -0.0010(10) 0.0064(9) -0.0016(9)
C25 0.0154(9) 0.0150(9) 0.0177(10) 0.0019(8) 0.0042(8) -0.0005(7)
C26 0.0157(9) 0.0144(9) 0.0206(10) 0.0009(8) 0.0062(8) 0.0018(7)
C27 0.0153(8) 0.0172(9) 0.0195(9) -0.0002(9) 0.0085(7) -0.0010(8)

_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
Br1 C27 1.8930(18) . ?
O1 C18 1.203(3) . ?
O2 C18 1.327(3) . ?
O2 C19 1.456(3) . ?
O3 C22 1.331(3) . ?
O3 C23 1.456(2) . ?
O4 C22 1.203(2) . ?
C1 C2 1.380(4) . ?
C1 C10 1.406(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(4) . ?
C3 H3 0.9300 . ?
C4 C9 1.432(3) . ?
C4 C5 1.433(4) . ?
C5 C6 1.344(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.445(3) . ?
C6 H6 0.9300 . ?
C7 C16 1.386(4) . ?
C7 C8 1.427(3) . ?
C8 C9 1.425(3) . ?
C8 C13 1.426(3) . ?
C9 C10 1.421(3) . ?
C10 C11 1.427(3) . ?
C11 C12 1.355(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.438(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(3) . ?
C14 C15 1.398(3) . ?
C14 C17 1.490(3) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C21 1.334(3) . ?
C17 C18 1.510(3) . ?
C19 C20 1.465(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C25 1.483(3) . ?
C21 C22 1.502(3) . ?
C23 C24 1.505(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.393(3) 3_455 ?
C25 C27 1.399(3) . ?
C26 C27 1.379(3) . ?
C26 C25 1.393(3) 3_455 ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 O2 C19 116.5(2) . . ?
C22 O3 C23 117.06(16) . . ?
C2 C1 C10 121.1(3) . . ?
C2 C1 H1 119.5 . . ?
C10 C1 H1 119.5 . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C9 118.3(3) . . ?
C3 C4 C5 123.4(2) . . ?
C9 C4 C5 118.3(2) . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C16 C7 C8 119.5(2) . . ?
C16 C7 C6 122.4(2) . . ?
C8 C7 C6 118.1(2) . . ?
C9 C8 C13 120.0(2) . . ?
C9 C8 C7 120.1(2) . . ?
C13 C8 C7 119.9(2) . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 C4 119.9(2) . . ?
C8 C9 C4 120.0(2) . . ?
C1 C10 C9 118.8(2) . . ?
C1 C10 C11 122.5(2) . . ?
C9 C10 C11 118.8(2) . . ?
C12 C11 C10 121.5(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C8 118.72(19) . . ?
C14 C13 C12 123.02(19) . . ?
C8 C13 C12 118.3(2) . . ?
C15 C14 C13 120.40(19) . . ?
C15 C14 C17 117.7(2) . . ?
C13 C14 C17 121.93(19) . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C7 C16 C15 120.9(2) . . ?
C7 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C21 C17 C14 124.78(19) . . ?
C21 C17 C18 120.91(19) . . ?
C14 C17 C18 114.26(18) . . ?
O1 C18 O2 125.9(2) . . ?
O1 C18 C17 124.6(2) . . ?
O2 C18 C17 109.3(2) . . ?
O2 C19 C20 110.6(2) . . ?
O2 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C25 122.39(18) . . ?
C17 C21 C22 119.62(18) . . ?
C25 C21 C22 117.87(17) . . ?
O4 C22 O3 124.97(19) . . ?
O4 C22 C21 124.9(2) . . ?
O3 C22 C21 110.12(17) . . ?
O3 C23 C24 105.55(17) . . ?
O3 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
O3 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 116.97(17) 3_455 . ?
C26 C25 C21 120.18(17) 3_455 . ?
C27 C25 C21 122.81(18) . . ?
C27 C26 C25 121.09(18) . 3_455 ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 3_455 . ?
C26 C27 C25 121.94(17) . . ?
C26 C27 Br1 118.33(15) . . ?
C25 C27 Br1 119.68(15) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.11
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.074


_database_code_depnum_ccdc_archive 'CCDC 941140'