# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Ben Zhong Tang'
_publ_contact_author_address     
;
Department of Chemistry
Hong Kong University of Science & Technology
Clear Water Bay, Kowloon
HONG KONG
CHINA
;

_publ_contact_author_email       TANGBENZ@UST.HK
_publ_section_title              
;
Switching the light emission of
biphenyl-4-ylphenyldibenzofulvene by solvent-fuming and heating
;
loop_
_publ_author_name
'Ben Zhong Tang.'
'Yongqiang Dong.'
'Jacky W. Y. Lam'
'Anjun Qin.'
'Zhen Li.'
;
Jingzhi Sun
;
'Herman H.-Y. Sung'
'Ian D. Williams'

data_1
_database_code_depnum_ccdc_archive 'CCDC 620483'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H26 Cl2'
_chemical_formula_weight         505.45

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   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                   13.8275(7)
_cell_length_b                   9.9939(5)
_cell_length_c                   19.6086(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0360(10)
_cell_angle_gamma                90.00
_cell_volume                     2576.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8454
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      29.58

_exptl_crystal_description       bar
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
The ethylene group of the 1,2-dichloroethane are disordered
into two positions as C(33A), C(34A) pair and C(33B), C(34B)
pair, and refined with 50% occupancies for each pair.

;

_diffrn_ambient_temperature      100(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  ?
_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            15935
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4723
_reflns_number_gt                4006
_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    ?
_computing_publication_material  ?

_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.
;

_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^)+(0.0510P)^2^+2.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4723
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.32283(14) 0.14571(18) 0.55434(10) 0.0192(4) Uani 1 1 d . . .
C2 C 0.32152(15) 0.1086(2) 0.62255(11) 0.0223(4) Uani 1 1 d . . .
H2A H 0.3818 0.1135 0.6623 0.027 Uiso 1 1 calc R . .
C3 C 0.23120(16) 0.0644(2) 0.63173(11) 0.0261(4) Uani 1 1 d . . .
H3A H 0.2299 0.0401 0.6783 0.031 Uiso 1 1 calc R . .
C4 C 0.14285(16) 0.0551(2) 0.57422(12) 0.0271(5) Uani 1 1 d . . .
H4A H 0.0819 0.0243 0.5816 0.033 Uiso 1 1 calc R . .
C5 C 0.14316(15) 0.0906(2) 0.50575(12) 0.0257(4) Uani 1 1 d . . .
H5A H 0.0827 0.0844 0.4662 0.031 Uiso 1 1 calc R . .
C6 C 0.23301(15) 0.13522(19) 0.49602(11) 0.0213(4) Uani 1 1 d . . .
C7 C 0.25388(15) 0.17887(19) 0.43061(11) 0.0223(4) Uani 1 1 d . . .
C8 C 0.18932(16) 0.1906(2) 0.36148(11) 0.0275(5) Uani 1 1 d . . .
H8A H 0.1199 0.1652 0.3500 0.033 Uiso 1 1 calc R . .
C9 C 0.22755(17) 0.2405(2) 0.30867(11) 0.0298(5) Uani 1 1 d . . .
H9A H 0.1839 0.2501 0.2609 0.036 Uiso 1 1 calc R . .
C10 C 0.32955(17) 0.2762(2) 0.32577(11) 0.0275(5) Uani 1 1 d . . .
H10A H 0.3548 0.3097 0.2893 0.033 Uiso 1 1 calc R . .
C11 C 0.39490(15) 0.26365(19) 0.39516(10) 0.0218(4) Uani 1 1 d . . .
H11A H 0.4645 0.2879 0.4061 0.026 Uiso 1 1 calc R . .
C12 C 0.35760(14) 0.21528(18) 0.44864(10) 0.0188(4) Uani 1 1 d . . .
C13 C 0.40559(14) 0.19616(18) 0.52714(10) 0.0178(4) Uani 1 1 d . . .
C14 C 0.50290(14) 0.22206(18) 0.56646(10) 0.0168(4) Uani 1 1 d . . .
C15 C 0.58279(14) 0.26851(19) 0.53591(9) 0.0179(4) Uani 1 1 d . . .
C16 C 0.63035(15) 0.18044(19) 0.50134(10) 0.0204(4) Uani 1 1 d . . .
H16A H 0.6094 0.0895 0.4954 0.024 Uiso 1 1 calc R . .
C17 C 0.70723(14) 0.22338(19) 0.47570(10) 0.0204(4) Uani 1 1 d . . .
H17A H 0.7391 0.1611 0.4529 0.025 Uiso 1 1 calc R . .
C18 C 0.73946(13) 0.35768(19) 0.48257(9) 0.0179(4) Uani 1 1 d . . .
C19 C 0.69218(15) 0.4445(2) 0.51801(11) 0.0235(4) Uani 1 1 d . . .
H19A H 0.7127 0.5356 0.5239 0.028 Uiso 1 1 calc R . .
C20 C 0.61633(15) 0.4013(2) 0.54464(11) 0.0233(4) Uani 1 1 d . . .
H20A H 0.5864 0.4625 0.5693 0.028 Uiso 1 1 calc R . .
C21 C 0.81771(14) 0.40558(19) 0.45172(9) 0.0191(4) Uani 1 1 d . . .
C22 C 0.90143(15) 0.3271(2) 0.45259(10) 0.0227(4) Uani 1 1 d . . .
H22A H 0.9087 0.2404 0.4735 0.027 Uiso 1 1 calc R . .
C23 C 0.97405(16) 0.3740(2) 0.42326(11) 0.0265(4) Uani 1 1 d . . .
H23A H 1.0308 0.3195 0.4245 0.032 Uiso 1 1 calc R . .
C24 C 0.96494(16) 0.4992(2) 0.39225(11) 0.0277(5) Uani 1 1 d . . .
H24A H 1.0152 0.5310 0.3724 0.033 Uiso 1 1 calc R . .
C25 C 0.88160(16) 0.5781(2) 0.39034(11) 0.0273(5) Uani 1 1 d . . .
H25A H 0.8743 0.6640 0.3686 0.033 Uiso 1 1 calc R . .
C26 C 0.80952(15) 0.5325(2) 0.41988(10) 0.0225(4) Uani 1 1 d . . .
H26A H 0.7532 0.5879 0.4187 0.027 Uiso 1 1 calc R . .
C27 C 0.54017(13) 0.20253(19) 0.64563(10) 0.0183(4) Uani 1 1 d . . .
C28 C 0.58809(14) 0.0832(2) 0.67392(10) 0.0211(4) Uani 1 1 d . . .
H28A H 0.5983 0.0159 0.6426 0.025 Uiso 1 1 calc R . .
C29 C 0.62072(15) 0.0620(2) 0.74688(11) 0.0261(4) Uani 1 1 d . . .
H29A H 0.6529 -0.0200 0.7656 0.031 Uiso 1 1 calc R . .
C30 C 0.60679(16) 0.1602(2) 0.79337(11) 0.0275(5) Uani 1 1 d . . .
H30A H 0.6279 0.1447 0.8436 0.033 Uiso 1 1 calc R . .
C31 C 0.56177(16) 0.2807(2) 0.76565(11) 0.0273(5) Uani 1 1 d . . .
H31A H 0.5534 0.3488 0.7971 0.033 Uiso 1 1 calc R . .
C32 C 0.52904(15) 0.3022(2) 0.69227(11) 0.0232(4) Uani 1 1 d . . .
H32A H 0.4989 0.3852 0.6737 0.028 Uiso 1 1 calc R . .
C33A C 0.8352(4) 0.2479(5) 0.7383(3) 0.0311(10) Uiso 0.50 1 d P A 1
C34A C 0.8314(5) 0.1903(6) 0.6692(3) 0.0506(14) Uiso 0.50 1 d P A 1
C33B C 0.8133(4) 0.2865(6) 0.7097(3) 0.0392(12) Uiso 0.50 1 d P A 2
C34B C 0.8689(3) 0.1499(5) 0.7081(2) 0.0301(9) Uiso 0.50 1 d P A 2
Cl1 Cl 0.90789(4) 0.40194(6) 0.75814(3) 0.03860(17) Uani 1 1 d . . .
Cl2 Cl 0.94181(5) 0.16441(6) 0.64768(4) 0.04359(18) 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
C1 0.0187(9) 0.0143(9) 0.0262(10) -0.0053(8) 0.0095(8) 0.0013(7)
C2 0.0231(10) 0.0203(10) 0.0256(10) -0.0042(8) 0.0107(8) -0.0006(8)
C3 0.0289(11) 0.0241(10) 0.0304(11) -0.0060(8) 0.0169(9) -0.0027(9)
C4 0.0215(10) 0.0240(10) 0.0422(12) -0.0089(9) 0.0192(9) -0.0041(8)
C5 0.0175(9) 0.0215(10) 0.0369(11) -0.0090(9) 0.0066(8) 0.0003(8)
C6 0.0204(10) 0.0133(9) 0.0306(10) -0.0050(8) 0.0083(8) 0.0017(7)
C7 0.0227(10) 0.0170(9) 0.0261(10) -0.0061(8) 0.0062(8) 0.0032(8)
C8 0.0222(10) 0.0268(11) 0.0299(11) -0.0065(9) 0.0028(8) 0.0021(8)
C9 0.0324(11) 0.0307(12) 0.0201(10) -0.0024(9) -0.0012(8) 0.0056(9)
C10 0.0368(12) 0.0238(10) 0.0227(10) 0.0011(8) 0.0103(9) 0.0060(9)
C11 0.0258(10) 0.0166(9) 0.0239(10) -0.0025(8) 0.0091(8) 0.0024(8)
C12 0.0193(9) 0.0130(9) 0.0237(9) -0.0048(7) 0.0062(8) 0.0023(7)
C13 0.0206(9) 0.0138(9) 0.0201(9) -0.0029(7) 0.0080(7) 0.0019(7)
C14 0.0179(9) 0.0126(8) 0.0213(9) -0.0031(7) 0.0079(7) 0.0013(7)
C15 0.0166(9) 0.0196(9) 0.0150(8) -0.0005(7) 0.0015(7) 0.0009(7)
C16 0.0234(10) 0.0139(9) 0.0246(10) -0.0001(7) 0.0087(8) -0.0004(8)
C17 0.0225(10) 0.0183(9) 0.0228(9) -0.0007(8) 0.0104(8) 0.0027(8)
C18 0.0143(9) 0.0204(9) 0.0171(9) 0.0003(7) 0.0021(7) 0.0018(7)
C19 0.0243(10) 0.0163(9) 0.0309(10) -0.0030(8) 0.0102(8) -0.0031(8)
C20 0.0236(10) 0.0200(10) 0.0287(10) -0.0066(8) 0.0116(8) 0.0001(8)
C21 0.0202(9) 0.0199(9) 0.0154(8) -0.0027(7) 0.0031(7) -0.0038(8)
C22 0.0258(10) 0.0201(10) 0.0236(10) -0.0001(8) 0.0095(8) 0.0006(8)
C23 0.0252(10) 0.0298(11) 0.0285(10) -0.0035(9) 0.0140(9) -0.0004(9)
C24 0.0320(11) 0.0303(11) 0.0258(10) -0.0064(9) 0.0164(9) -0.0110(9)
C25 0.0343(12) 0.0208(10) 0.0262(10) 0.0006(8) 0.0086(9) -0.0082(9)
C26 0.0234(10) 0.0197(10) 0.0226(9) -0.0019(8) 0.0044(8) -0.0006(8)
C27 0.0128(8) 0.0209(9) 0.0230(9) -0.0025(8) 0.0079(7) -0.0031(7)
C28 0.0196(9) 0.0229(10) 0.0218(9) -0.0027(8) 0.0077(8) 0.0013(8)
C29 0.0221(10) 0.0275(11) 0.0283(10) 0.0040(9) 0.0073(8) 0.0028(8)
C30 0.0249(10) 0.0386(12) 0.0171(9) -0.0009(9) 0.0037(8) -0.0014(9)
C31 0.0270(11) 0.0328(12) 0.0232(10) -0.0103(9) 0.0096(8) -0.0034(9)
C32 0.0213(10) 0.0226(10) 0.0249(10) -0.0022(8) 0.0058(8) 0.0009(8)
Cl1 0.0330(3) 0.0399(3) 0.0485(3) -0.0149(3) 0.0208(3) -0.0068(2)
Cl2 0.0547(4) 0.0336(3) 0.0547(4) -0.0070(3) 0.0347(3) -0.0022(3)

_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 1.393(3) . ?
C1 C6 1.408(3) . ?
C1 C13 1.492(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.390(3) . ?
C5 C6 1.388(3) . ?
C6 C7 1.466(3) . ?
C7 C8 1.378(3) . ?
C7 C12 1.414(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.391(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.488(3) . ?
C13 C14 1.353(3) . ?
C14 C15 1.485(3) . ?
C14 C27 1.489(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.398(3) . ?
C16 C17 1.378(3) . ?
C17 C18 1.407(3) . ?
C18 C19 1.395(3) . ?
C18 C21 1.473(3) . ?
C19 C20 1.378(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.402(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.379(3) . ?
C24 C25 1.387(3) . ?
C25 C26 1.376(3) . ?
C27 C32 1.392(3) . ?
C27 C28 1.394(3) . ?
C28 C29 1.377(3) . ?
C29 C30 1.393(3) . ?
C30 C31 1.387(3) . ?
C31 C32 1.385(3) . ?
C33A C34A 1.460(8) . ?
C33A Cl1 1.814(5) . ?
C34A Cl2 1.724(6) . ?
C33B C34B 1.571(7) . ?
C33B Cl1 1.782(5) . ?
C34B Cl2 1.783(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
C2 C1 C6 119.31(18) . . ?
C2 C1 C13 132.25(18) . . ?
C6 C1 C13 108.43(17) . . ?
C3 C2 C1 119.25(19) . . ?
C4 C3 C2 121.19(19) . . ?
C3 C4 C5 120.22(18) . . ?
C6 C5 C4 119.04(19) . . ?
C5 C6 C1 120.97(19) . . ?
C5 C6 C7 130.03(19) . . ?
C1 C6 C7 108.99(17) . . ?
C8 C7 C12 121.45(19) . . ?
C8 C7 C6 130.03(19) . . ?
C12 C7 C6 108.49(17) . . ?
C7 C8 C9 118.9(2) . . ?
C10 C9 C8 120.16(19) . . ?
C11 C10 C9 121.1(2) . . ?
C10 C11 C12 119.35(19) . . ?
C11 C12 C7 119.02(18) . . ?
C11 C12 C13 132.38(17) . . ?
C7 C12 C13 108.57(17) . . ?
C14 C13 C12 127.69(17) . . ?
C14 C13 C1 126.77(17) . . ?
C12 C13 C1 105.52(16) . . ?
C13 C14 C15 124.26(17) . . ?
C13 C14 C27 122.09(16) . . ?
C15 C14 C27 113.63(15) . . ?
C16 C15 C20 118.05(17) . . ?
C16 C15 C14 121.38(17) . . ?
C20 C15 C14 120.48(16) . . ?
C17 C16 C15 120.95(18) . . ?
C16 C17 C18 121.29(17) . . ?
C19 C18 C17 117.24(17) . . ?
C19 C18 C21 121.30(18) . . ?
C17 C18 C21 121.43(17) . . ?
C20 C19 C18 121.53(18) . . ?
C19 C20 C15 120.91(18) . . ?
C22 C21 C26 117.82(18) . . ?
C22 C21 C18 121.64(18) . . ?
C26 C21 C18 120.54(17) . . ?
C23 C22 C21 120.67(19) . . ?
C24 C23 C22 120.77(19) . . ?
C23 C24 C25 119.29(19) . . ?
C26 C25 C24 120.26(19) . . ?
C25 C26 C21 121.19(19) . . ?
C32 C27 C28 119.10(18) . . ?
C32 C27 C14 121.19(18) . . ?
C28 C27 C14 119.70(17) . . ?
C29 C28 C27 120.50(18) . . ?
C28 C29 C30 120.31(19) . . ?
C31 C30 C29 119.44(18) . . ?
C32 C31 C30 120.29(19) . . ?
C31 C32 C27 120.31(19) . . ?
C34A C33A Cl1 113.1(4) . . ?
C33A C34A Cl2 120.5(4) . . ?
C34B C33B Cl1 106.9(3) . . ?
C33B C34B Cl2 108.9(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
C6 C1 C2 C3 -1.2(3) . . . . ?
C13 C1 C2 C3 -179.94(19) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C4 C5 C6 C7 -179.68(19) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C13 C1 C6 C5 -179.92(17) . . . . ?
C2 C1 C6 C7 -179.60(17) . . . . ?
C13 C1 C6 C7 -0.6(2) . . . . ?
C5 C6 C7 C8 1.9(3) . . . . ?
C1 C6 C7 C8 -177.4(2) . . . . ?
C5 C6 C7 C12 179.87(19) . . . . ?
C1 C6 C7 C12 0.6(2) . . . . ?
C12 C7 C8 C9 -0.5(3) . . . . ?
C6 C7 C8 C9 177.28(19) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C10 C11 C12 C13 -176.83(19) . . . . ?
C8 C7 C12 C11 -0.2(3) . . . . ?
C6 C7 C12 C11 -178.35(17) . . . . ?
C8 C7 C12 C13 177.83(17) . . . . ?
C6 C7 C12 C13 -0.4(2) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C7 C12 C13 C14 -178.38(18) . . . . ?
C11 C12 C13 C1 177.65(19) . . . . ?
C7 C12 C13 C1 0.03(19) . . . . ?
C2 C1 C13 C14 -2.4(3) . . . . ?
C6 C1 C13 C14 178.75(18) . . . . ?
C2 C1 C13 C12 179.20(19) . . . . ?
C6 C1 C13 C12 0.3(2) . . . . ?
C12 C13 C14 C15 -3.8(3) . . . . ?
C1 C13 C14 C15 178.13(17) . . . . ?
C12 C13 C14 C27 177.83(17) . . . . ?
C1 C13 C14 C27 -0.3(3) . . . . ?
C13 C14 C15 C16 -77.3(2) . . . . ?
C27 C14 C15 C16 101.2(2) . . . . ?
C13 C14 C15 C20 106.3(2) . . . . ?
C27 C14 C15 C20 -75.2(2) . . . . ?
C20 C15 C16 C17 -0.8(3) . . . . ?
C14 C15 C16 C17 -177.38(17) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C17 C18 C19 1.6(3) . . . . ?
C16 C17 C18 C21 -176.59(18) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C21 C18 C19 C20 177.59(18) . . . . ?
C18 C19 C20 C15 -1.1(3) . . . . ?
C16 C15 C20 C19 1.8(3) . . . . ?
C14 C15 C20 C19 178.41(18) . . . . ?
C19 C18 C21 C22 143.82(19) . . . . ?
C17 C18 C21 C22 -38.0(3) . . . . ?
C19 C18 C21 C26 -36.6(3) . . . . ?
C17 C18 C21 C26 141.49(19) . . . . ?
C26 C21 C22 C23 0.4(3) . . . . ?
C18 C21 C22 C23 179.97(18) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C24 C25 C26 C21 -0.7(3) . . . . ?
C22 C21 C26 C25 0.1(3) . . . . ?
C18 C21 C26 C25 -179.48(18) . . . . ?
C13 C14 C27 C32 -85.5(2) . . . . ?
C15 C14 C27 C32 95.9(2) . . . . ?
C13 C14 C27 C28 95.2(2) . . . . ?
C15 C14 C27 C28 -83.4(2) . . . . ?
C32 C27 C28 C29 2.3(3) . . . . ?
C14 C27 C28 C29 -178.34(18) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
C28 C29 C30 C31 -1.4(3) . . . . ?
C29 C30 C31 C32 1.3(3) . . . . ?
C30 C31 C32 C27 0.6(3) . . . . ?
C28 C27 C32 C31 -2.4(3) . . . . ?
C14 C27 C32 C31 178.27(18) . . . . ?
Cl1 C33A C34A Cl2 51.5(6) . . . . ?
Cl1 C33B C34B Cl2 -73.0(4) . . . . ?
C34B C33B Cl1 C33A -49.2(6) . . . . ?
C34A C33A Cl1 C33B 54.5(7) . . . . ?
C33A C34A Cl2 C34B 48.4(5) . . . . ?
C33B C34B Cl2 C34A -44.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.934
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.051