# Supplementary Material (ESI) for Chemical Communications
# This journal is © 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
;

_publ_contact_author_email       TANGBENZ@UST.HK

_publ_section_title              
;
Tunable Aggregation-Induced Emission of Novel
Dibenzofulvene Derivatives
;
loop_
_publ_author_name
'Ben Tang'
'Yongqiang Dong'
'Matthias Haussler'
'Jacky W.Y Lam'
'Hui Tong'

data_1
_database_code_depnum_ccdc_archive 'CCDC 289588'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H19 N'
_chemical_formula_weight         345.42

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   10.6320(18)
_cell_length_b                   9.2506(15)
_cell_length_c                   18.993(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.409(3)
_cell_angle_gamma                90.00
_cell_volume                     1800.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3381
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_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            10729
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         28.29
_reflns_number_total             4273
_reflns_number_gt                3355
_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^)+(0.0969P)^2^+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(6)
_refine_ls_number_reflns         4273
_refine_ls_number_parameters     487
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1450
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
N1A N 0.4454(3) 0.7199(4) 0.51282(18) 0.0405(8) Uani 1 1 d . . .
H1A H 0.3828 0.6836 0.5317 0.049 Uiso 1 1 d R . .
H1B H 0.4942 0.6470 0.5030 0.049 Uiso 1 1 d R . .
C1A C 0.8043(3) 0.6023(4) 0.43272(16) 0.0255(7) Uani 1 1 d . . .
C2A C 0.7927(3) 0.6422(4) 0.36075(17) 0.0295(7) Uani 1 1 d . . .
H2AA H 0.7460 0.7271 0.3413 0.035 Uiso 1 1 calc R . .
C3A C 0.8502(3) 0.5566(5) 0.31722(18) 0.0342(8) Uani 1 1 d . . .
H3AA H 0.8413 0.5827 0.2678 0.041 Uiso 1 1 calc R . .
C4A C 0.9199(3) 0.4344(5) 0.34550(19) 0.0380(9) Uani 1 1 d . . .
H4AA H 0.9626 0.3804 0.3161 0.046 Uiso 1 1 calc R . .
C5A C 0.9285(3) 0.3891(5) 0.41679(19) 0.0344(8) Uani 1 1 d . . .
H5AA H 0.9734 0.3027 0.4355 0.041 Uiso 1 1 calc R . .
C6A C 0.8699(3) 0.4735(4) 0.45959(17) 0.0269(7) Uani 1 1 d . . .
C7A C 0.8624(3) 0.4504(4) 0.53424(18) 0.0273(7) Uani 1 1 d . . .
C8A C 0.9102(3) 0.3381(4) 0.5825(2) 0.0328(8) Uani 1 1 d . . .
H8AA H 0.9538 0.2584 0.5679 0.039 Uiso 1 1 calc R . .
C9A C 0.8935(3) 0.3442(5) 0.6517(2) 0.0352(8) Uani 1 1 d . . .
H9AA H 0.9267 0.2687 0.6854 0.042 Uiso 1 1 calc R . .
C10A C 0.8284(3) 0.4596(5) 0.6727(2) 0.0361(8) Uani 1 1 d . . .
H10A H 0.8181 0.4618 0.7209 0.043 Uiso 1 1 calc R . .
C11A C 0.7780(3) 0.5722(5) 0.62508(19) 0.0338(8) Uani 1 1 d . . .
H11A H 0.7330 0.6502 0.6401 0.041 Uiso 1 1 calc R . .
C12A C 0.7950(3) 0.5680(4) 0.55505(17) 0.0252(6) Uani 1 1 d . . .
C13A C 0.7562(3) 0.6691(4) 0.49242(17) 0.0259(7) Uani 1 1 d . . .
C14A C 0.6921(3) 0.7960(4) 0.48981(17) 0.0239(6) Uani 1 1 d . . .
C15A C 0.6437(3) 0.8571(4) 0.55119(17) 0.0272(7) Uani 1 1 d . . .
C16A C 0.5205(3) 0.8196(4) 0.55876(18) 0.0300(7) Uani 1 1 d . . .
C17A C 0.4718(3) 0.8897(4) 0.61118(18) 0.0312(7) Uani 1 1 d . . .
H17A H 0.3886 0.8643 0.6170 0.037 Uiso 1 1 calc R . .
C18A C 0.5453(4) 0.9969(5) 0.65483(19) 0.0363(8) Uani 1 1 d . . .
H18A H 0.5104 1.0460 0.6893 0.044 Uiso 1 1 calc R . .
C19A C 0.6666(4) 1.0325(5) 0.64891(18) 0.0362(8) Uani 1 1 d . . .
H19A H 0.7176 1.1028 0.6804 0.043 Uiso 1 1 calc R . .
C20A C 0.7147(3) 0.9638(4) 0.59571(18) 0.0316(7) Uani 1 1 d . . .
H20A H 0.7977 0.9909 0.5900 0.038 Uiso 1 1 calc R . .
C21A C 0.6679(3) 0.8929(4) 0.42560(17) 0.0275(7) Uani 1 1 d . . .
C22A C 0.7703(3) 0.9753(4) 0.41308(19) 0.0331(8) Uani 1 1 d . . .
H22A H 0.8549 0.9686 0.4458 0.040 Uiso 1 1 calc R . .
C23A C 0.7491(4) 1.0668(5) 0.3531(2) 0.0376(8) Uani 1 1 d . . .
H23A H 0.8194 1.1211 0.3445 0.045 Uiso 1 1 calc R . .
C24A C 0.6261(4) 1.0790(5) 0.30606(19) 0.0395(9) Uani 1 1 d . . .
H24A H 0.6123 1.1398 0.2644 0.047 Uiso 1 1 calc R . .
C25A C 0.5237(3) 1.0034(5) 0.31926(18) 0.0355(8) Uani 1 1 d . . .
H25A H 0.4386 1.0150 0.2877 0.043 Uiso 1 1 calc R . .
C26A C 0.5436(3) 0.9094(4) 0.37877(18) 0.0316(7) Uani 1 1 d . . .
H26A H 0.4723 0.8568 0.3873 0.038 Uiso 1 1 calc R . .
N1B N 1.0691(3) 0.4027(4) 1.01511(18) 0.0397(7) Uani 1 1 d . . .
H1C H 1.0142 0.3268 1.0058 0.048 Uiso 1 1 d R . .
H1D H 1.1521 0.3719 1.0313 0.048 Uiso 1 1 d R . .
C1B C 0.6391(3) 0.2785(4) 0.93978(18) 0.0285(7) Uani 1 1 d . . .
C2B C 0.5804(3) 0.3138(4) 0.86759(19) 0.0312(7) Uani 1 1 d . . .
H2BA H 0.6039 0.4000 0.8471 0.037 Uiso 1 1 calc R . .
C3B C 0.4864(3) 0.2211(5) 0.8254(2) 0.0360(8) Uani 1 1 d . . .
H3BA H 0.4466 0.2445 0.7758 0.043 Uiso 1 1 calc R . .
C4B C 0.4503(3) 0.0955(5) 0.8547(2) 0.0382(9) Uani 1 1 d . . .
H4BA H 0.3850 0.0347 0.8254 0.046 Uiso 1 1 calc R . .
C5B C 0.5093(3) 0.0582(5) 0.9267(2) 0.0367(8) Uani 1 1 d . . .
H5BA H 0.4848 -0.0279 0.9469 0.044 Uiso 1 1 calc R . .
C6B C 0.6040(3) 0.1479(4) 0.96860(18) 0.0298(7) Uani 1 1 d . . .
C7B C 0.6837(3) 0.1334(4) 1.04380(18) 0.0286(7) Uani 1 1 d . . .
C8B C 0.6842(3) 0.0223(4) 1.09351(19) 0.0325(7) Uani 1 1 d . . .
H8BA H 0.6277 -0.0586 1.0803 0.039 Uiso 1 1 calc R . .
C9B C 0.7686(3) 0.0328(5) 1.1620(2) 0.0369(8) Uani 1 1 d . . .
H9BA H 0.7710 -0.0416 1.1968 0.044 Uiso 1 1 calc R . .
C10B C 0.8504(4) 0.1520(5) 1.1806(2) 0.0375(8) Uani 1 1 d . . .
H10B H 0.9080 0.1573 1.2283 0.045 Uiso 1 1 calc R . .
C11B C 0.8505(3) 0.2635(4) 1.13161(18) 0.0322(8) Uani 1 1 d . . .
H11B H 0.9063 0.3448 1.1453 0.039 Uiso 1 1 calc R . .
C12B C 0.7660(3) 0.2523(4) 1.06141(18) 0.0280(7) Uani 1 1 d . . .
C13B C 0.7420(3) 0.3517(4) 0.99759(16) 0.0276(7) Uani 1 1 d . . .
C14B C 0.8000(3) 0.4793(4) 0.99318(16) 0.0248(6) Uani 1 1 d . . .
C15B C 0.9078(3) 0.5437(4) 1.05295(16) 0.0255(7) Uani 1 1 d . . .
C16B C 1.0368(3) 0.5044(4) 1.06138(18) 0.0301(7) Uani 1 1 d . . .
C17B C 1.1350(3) 0.5730(4) 1.11556(19) 0.0321(7) Uani 1 1 d . . .
H17B H 1.2236 0.5458 1.1225 0.039 Uiso 1 1 calc R . .
C18B C 1.1029(3) 0.6796(5) 1.15865(18) 0.0343(8) Uani 1 1 d . . .
H18B H 1.1701 0.7265 1.1944 0.041 Uiso 1 1 calc R . .
C19B C 0.9761(4) 0.7188(5) 1.15060(19) 0.0362(8) Uani 1 1 d . . .
H19B H 0.9550 0.7910 1.1811 0.043 Uiso 1 1 calc R . .
C20B C 0.8779(3) 0.6519(4) 1.09725(17) 0.0318(7) Uani 1 1 d . . .
H20B H 0.7896 0.6800 1.0909 0.038 Uiso 1 1 calc R . .
C21B C 0.7587(3) 0.5762(4) 0.92820(17) 0.0292(7) Uani 1 1 d . . .
C22B C 0.8405(3) 0.5965(4) 0.88156(17) 0.0328(8) Uani 1 1 d . . .
H22B H 0.9216 0.5473 0.8905 0.039 Uiso 1 1 calc R . .
C23B C 0.8010(4) 0.6891(5) 0.82254(19) 0.0406(9) Uani 1 1 d . . .
H23B H 0.8566 0.7049 0.7916 0.049 Uiso 1 1 calc R . .
C24B C 0.6818(4) 0.7588(5) 0.8079(2) 0.0452(10) Uani 1 1 d . . .
H24B H 0.6545 0.8191 0.7662 0.054 Uiso 1 1 calc R . .
C25B C 0.6027(4) 0.7406(5) 0.8544(2) 0.0413(9) Uani 1 1 d . . .
H25B H 0.5220 0.7906 0.8454 0.050 Uiso 1 1 calc R . .
C26B C 0.6418(3) 0.6483(5) 0.91460(19) 0.0342(8) Uani 1 1 d . . .
H26B H 0.5871 0.6354 0.9463 0.041 Uiso 1 1 calc R . .

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
N1A 0.0440(16) 0.036(2) 0.0451(18) -0.0030(16) 0.0182(14) -0.0032(15)
C1A 0.0277(13) 0.0261(18) 0.0224(14) -0.0018(13) 0.0062(11) -0.0049(13)
C2A 0.0330(15) 0.0283(19) 0.0256(15) -0.0056(14) 0.0050(12) -0.0052(14)
C3A 0.0387(16) 0.040(2) 0.0239(15) -0.0061(15) 0.0074(13) -0.0074(16)
C4A 0.0389(17) 0.048(3) 0.0272(16) -0.0137(17) 0.0095(13) -0.0039(17)
C5A 0.0367(16) 0.031(2) 0.0346(17) -0.0088(16) 0.0075(13) 0.0048(16)
C6A 0.0268(13) 0.0260(19) 0.0260(15) -0.0060(14) 0.0036(11) -0.0048(13)
C7A 0.0276(14) 0.0250(18) 0.0291(15) 0.0005(14) 0.0075(12) -0.0010(13)
C8A 0.0312(15) 0.028(2) 0.0379(18) 0.0047(16) 0.0072(13) 0.0041(14)
C9A 0.0354(16) 0.033(2) 0.0362(17) 0.0092(17) 0.0087(13) 0.0086(15)
C10A 0.0405(17) 0.040(2) 0.0301(16) 0.0089(16) 0.0134(14) 0.0103(17)
C11A 0.0346(15) 0.033(2) 0.0363(17) 0.0069(16) 0.0131(13) 0.0103(16)
C12A 0.0249(13) 0.0228(17) 0.0269(15) 0.0025(14) 0.0051(11) -0.0008(13)
C13A 0.0242(13) 0.0275(19) 0.0266(14) 0.0034(14) 0.0080(11) -0.0025(13)
C14A 0.0263(13) 0.0211(17) 0.0245(14) 0.0009(13) 0.0071(11) 0.0012(12)
C15A 0.0322(14) 0.0252(18) 0.0247(14) 0.0047(14) 0.0085(12) 0.0043(14)
C16A 0.0349(15) 0.028(2) 0.0262(15) 0.0050(14) 0.0074(12) 0.0061(14)
C17A 0.0359(16) 0.031(2) 0.0290(15) 0.0037(15) 0.0119(13) 0.0059(15)
C18A 0.055(2) 0.028(2) 0.0263(16) 0.0071(15) 0.0120(14) 0.0146(17)
C19A 0.0510(19) 0.032(2) 0.0241(16) -0.0036(15) 0.0071(14) 0.0025(17)
C20A 0.0432(17) 0.026(2) 0.0250(15) 0.0009(14) 0.0084(13) -0.0029(15)
C21A 0.0351(15) 0.0239(18) 0.0248(14) -0.0005(14) 0.0102(12) 0.0003(14)
C22A 0.0397(16) 0.029(2) 0.0299(16) 0.0034(15) 0.0090(13) 0.0003(15)
C23A 0.0512(19) 0.027(2) 0.0388(19) 0.0036(17) 0.0196(16) -0.0029(17)
C24A 0.062(2) 0.035(2) 0.0247(16) 0.0083(16) 0.0167(15) 0.0083(19)
C25A 0.0435(18) 0.039(2) 0.0224(15) 0.0050(15) 0.0058(13) 0.0126(17)
C26A 0.0378(16) 0.030(2) 0.0280(16) -0.0001(15) 0.0113(13) 0.0018(15)
N1B 0.0435(15) 0.037(2) 0.0397(16) -0.0020(15) 0.0123(13) 0.0033(14)
C1B 0.0312(15) 0.0255(19) 0.0305(16) -0.0009(14) 0.0111(12) 0.0042(13)
C2B 0.0377(16) 0.0234(19) 0.0325(17) -0.0058(14) 0.0093(13) 0.0047(14)
C3B 0.0378(17) 0.036(2) 0.0334(17) -0.0064(16) 0.0070(14) 0.0059(16)
C4B 0.0418(17) 0.037(2) 0.0349(18) -0.0098(17) 0.0091(15) -0.0005(17)
C5B 0.0463(18) 0.030(2) 0.0376(18) -0.0066(17) 0.0170(15) -0.0019(17)
C6B 0.0352(15) 0.030(2) 0.0267(15) -0.0016(15) 0.0129(12) 0.0037(15)
C7B 0.0321(14) 0.0260(19) 0.0315(16) 0.0003(14) 0.0151(12) 0.0041(14)
C8B 0.0382(16) 0.0236(18) 0.0394(18) 0.0020(15) 0.0166(14) -0.0017(15)
C9B 0.0458(18) 0.034(2) 0.0352(18) 0.0072(16) 0.0187(15) 0.0030(16)
C10B 0.0449(18) 0.036(2) 0.0313(17) 0.0081(17) 0.0099(14) -0.0001(17)
C11B 0.0355(16) 0.033(2) 0.0261(16) 0.0047(15) 0.0050(12) -0.0039(15)
C12B 0.0287(14) 0.0281(19) 0.0297(16) 0.0021(14) 0.0121(12) 0.0033(14)
C13B 0.0314(14) 0.0289(19) 0.0247(14) 0.0004(14) 0.0111(12) 0.0033(14)
C14B 0.0306(14) 0.0247(18) 0.0204(13) 0.0021(13) 0.0090(11) 0.0029(13)
C15B 0.0355(15) 0.0227(18) 0.0179(13) 0.0063(13) 0.0064(11) 0.0003(14)
C16B 0.0360(16) 0.0263(19) 0.0276(15) 0.0047(14) 0.0079(13) -0.0004(15)
C17B 0.0343(15) 0.028(2) 0.0344(17) 0.0041(16) 0.0096(13) 0.0009(15)
C18B 0.0393(17) 0.036(2) 0.0253(15) 0.0060(15) 0.0038(13) -0.0052(16)
C19B 0.0518(19) 0.034(2) 0.0242(15) 0.0013(15) 0.0122(14) 0.0015(17)
C20B 0.0392(16) 0.032(2) 0.0231(14) -0.0013(15) 0.0070(12) 0.0019(15)
C21B 0.0389(15) 0.0245(19) 0.0223(14) 0.0010(14) 0.0046(12) -0.0003(15)
C22B 0.0442(17) 0.030(2) 0.0232(15) 0.0043(15) 0.0067(13) -0.0029(15)
C23B 0.059(2) 0.035(2) 0.0252(16) -0.0019(16) 0.0075(15) -0.0124(19)
C24B 0.067(2) 0.032(2) 0.0269(17) 0.0056(16) -0.0056(16) -0.006(2)
C25B 0.054(2) 0.025(2) 0.0360(19) -0.0005(17) -0.0037(16) 0.0071(17)
C26B 0.0419(17) 0.029(2) 0.0287(16) -0.0046(15) 0.0041(13) -0.0018(16)

_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
N1A C16A 1.371(5) . ?
C1A C2A 1.389(4) . ?
C1A C6A 1.407(5) . ?
C1A C13A 1.495(4) . ?
C2A C3A 1.398(5) . ?
C3A C4A 1.379(6) . ?
C4A C5A 1.397(5) . ?
C5A C6A 1.388(5) . ?
C6A C7A 1.457(5) . ?
C7A C8A 1.389(5) . ?
C7A C12A 1.416(5) . ?
C8A C9A 1.373(5) . ?
C9A C10A 1.387(6) . ?
C10A C11A 1.390(5) . ?
C11A C12A 1.389(5) . ?
C12A C13A 1.483(4) . ?
C13A C14A 1.352(5) . ?
C14A C21A 1.480(5) . ?
C14A C15A 1.504(4) . ?
C15A C20A 1.386(5) . ?
C15A C16A 1.399(4) . ?
C16A C17A 1.398(5) . ?
C17A C18A 1.391(6) . ?
C18A C19A 1.365(5) . ?
C19A C20A 1.401(5) . ?
C21A C26A 1.392(5) . ?
C21A C22A 1.400(5) . ?
C22A C23A 1.389(5) . ?
C23A C24A 1.378(5) . ?
C24A C25A 1.372(6) . ?
C25A C26A 1.397(5) . ?
N1B C16B 1.392(5) . ?
C1B C2B 1.386(5) . ?
C1B C6B 1.417(5) . ?
C1B C13B 1.491(5) . ?
C2B C3B 1.397(5) . ?
C3B C4B 1.386(6) . ?
C4B C5B 1.388(5) . ?
C5B C6B 1.382(5) . ?
C6B C7B 1.461(5) . ?
C7B C12B 1.390(5) . ?
C7B C8B 1.395(5) . ?
C8B C9B 1.374(5) . ?
C9B C10B 1.390(6) . ?
C10B C11B 1.390(5) . ?
C11B C12B 1.400(5) . ?
C12B C13B 1.488(5) . ?
C13B C14B 1.346(5) . ?
C14B C21B 1.494(5) . ?
C14B C15B 1.505(4) . ?
C15B C16B 1.387(4) . ?
C15B C20B 1.397(5) . ?
C16B C17B 1.408(5) . ?
C17B C18B 1.382(6) . ?
C18B C19B 1.364(5) . ?
C19B C20B 1.392(5) . ?
C21B C26B 1.373(5) . ?
C21B C22B 1.409(5) . ?
C22B C23B 1.384(5) . ?
C23B C24B 1.383(6) . ?
C24B C25B 1.381(6) . ?
C25B C26B 1.399(6) . ?

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
C2A C1A C6A 119.2(3) . . ?
C2A C1A C13A 132.6(3) . . ?
C6A C1A C13A 108.1(3) . . ?
C1A C2A C3A 119.5(4) . . ?
C4A C3A C2A 120.5(3) . . ?
C3A C4A C5A 120.9(3) . . ?
C6A C5A C4A 118.3(4) . . ?
C5A C6A C1A 121.4(3) . . ?
C5A C6A C7A 129.5(3) . . ?
C1A C6A C7A 109.1(3) . . ?
C8A C7A C12A 120.9(3) . . ?
C8A C7A C6A 130.3(3) . . ?
C12A C7A C6A 108.8(3) . . ?
C9A C8A C7A 118.9(4) . . ?
C8A C9A C10A 120.6(4) . . ?
C9A C10A C11A 121.6(3) . . ?
C12A C11A C10A 118.5(3) . . ?
C11A C12A C7A 119.5(3) . . ?
C11A C12A C13A 132.2(3) . . ?
C7A C12A C13A 108.3(3) . . ?
C14A C13A C12A 127.4(3) . . ?
C14A C13A C1A 127.0(3) . . ?
C12A C13A C1A 105.7(3) . . ?
C13A C14A C21A 122.1(3) . . ?
C13A C14A C15A 124.8(3) . . ?
C21A C14A C15A 113.0(3) . . ?
C20A C15A C16A 119.2(3) . . ?
C20A C15A C14A 119.8(3) . . ?
C16A C15A C14A 120.6(3) . . ?
N1A C16A C17A 120.2(3) . . ?
N1A C16A C15A 120.3(3) . . ?
C17A C16A C15A 119.5(3) . . ?
C18A C17A C16A 120.0(3) . . ?
C19A C18A C17A 121.1(3) . . ?
C18A C19A C20A 119.0(4) . . ?
C15A C20A C19A 121.3(3) . . ?
C26A C21A C22A 118.8(3) . . ?
C26A C21A C14A 121.4(3) . . ?
C22A C21A C14A 119.8(3) . . ?
C23A C22A C21A 120.5(3) . . ?
C24A C23A C22A 120.0(3) . . ?
C25A C24A C23A 120.1(3) . . ?
C24A C25A C26A 120.6(3) . . ?
C21A C26A C25A 119.9(3) . . ?
C2B C1B C6B 119.2(3) . . ?
C2B C1B C13B 132.1(3) . . ?
C6B C1B C13B 108.7(3) . . ?
C1B C2B C3B 119.2(4) . . ?
C4B C3B C2B 121.1(4) . . ?
C3B C4B C5B 120.2(4) . . ?
C6B C5B C4B 119.2(4) . . ?
C5B C6B C1B 121.1(3) . . ?
C5B C6B C7B 130.8(4) . . ?
C1B C6B C7B 108.2(3) . . ?
C12B C7B C8B 122.1(3) . . ?
C12B C7B C6B 109.1(3) . . ?
C8B C7B C6B 128.8(3) . . ?
C9B C8B C7B 118.2(4) . . ?
C8B C9B C10B 120.3(4) . . ?
C11B C10B C9B 122.0(3) . . ?
C10B C11B C12B 117.9(3) . . ?
C7B C12B C11B 119.5(3) . . ?
C7B C12B C13B 109.4(3) . . ?
C11B C12B C13B 131.1(3) . . ?
C14B C13B C12B 127.6(3) . . ?
C14B C13B C1B 127.7(3) . . ?
C12B C13B C1B 104.7(3) . . ?
C13B C14B C21B 122.6(3) . . ?
C13B C14B C15B 124.8(3) . . ?
C21B C14B C15B 112.6(3) . . ?
C16B C15B C20B 119.7(3) . . ?
C16B C15B C14B 120.9(3) . . ?
C20B C15B C14B 119.3(3) . . ?
C15B C16B N1B 120.5(3) . . ?
C15B C16B C17B 119.0(3) . . ?
N1B C16B C17B 120.4(3) . . ?
C18B C17B C16B 120.2(3) . . ?
C19B C18B C17B 121.0(3) . . ?
C18B C19B C20B 119.4(4) . . ?
C19B C20B C15B 120.7(3) . . ?
C26B C21B C22B 119.7(3) . . ?
C26B C21B C14B 120.0(3) . . ?
C22B C21B C14B 120.3(3) . . ?
C23B C22B C21B 119.1(4) . . ?
C24B C23B C22B 121.0(4) . . ?
C25B C24B C23B 119.7(4) . . ?
C24B C25B C26B 119.8(4) . . ?
C21B C26B C25B 120.5(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
C6A C1A C2A C3A -2.3(5) . . . . ?
C13A C1A C2A C3A 179.6(3) . . . . ?
C1A C2A C3A C4A -1.0(5) . . . . ?
C2A C3A C4A C5A 3.6(5) . . . . ?
C3A C4A C5A C6A -2.7(5) . . . . ?
C4A C5A C6A C1A -0.6(5) . . . . ?
C4A C5A C6A C7A 178.9(3) . . . . ?
C2A C1A C6A C5A 3.1(5) . . . . ?
C13A C1A C6A C5A -178.3(3) . . . . ?
C2A C1A C6A C7A -176.5(3) . . . . ?
C13A C1A C6A C7A 2.1(3) . . . . ?
C5A C6A C7A C8A -0.7(6) . . . . ?
C1A C6A C7A C8A 178.9(3) . . . . ?
C5A C6A C7A C12A 178.7(3) . . . . ?
C1A C6A C7A C12A -1.8(4) . . . . ?
C12A C7A C8A C9A -1.4(5) . . . . ?
C6A C7A C8A C9A 178.0(3) . . . . ?
C7A C8A C9A C10A 0.8(5) . . . . ?
C8A C9A C10A C11A 0.1(6) . . . . ?
C9A C10A C11A C12A -0.5(5) . . . . ?
C10A C11A C12A C7A 0.0(5) . . . . ?
C10A C11A C12A C13A -179.0(3) . . . . ?
C8A C7A C12A C11A 0.9(5) . . . . ?
C6A C7A C12A C11A -178.5(3) . . . . ?
C8A C7A C12A C13A -179.9(3) . . . . ?
C6A C7A C12A C13A 0.7(3) . . . . ?
C11A C12A C13A C14A 0.3(6) . . . . ?
C7A C12A C13A C14A -178.8(3) . . . . ?
C11A C12A C13A C1A 179.6(3) . . . . ?
C7A C12A C13A C1A 0.5(3) . . . . ?
C2A C1A C13A C14A -4.0(6) . . . . ?
C6A C1A C13A C14A 177.7(3) . . . . ?
C2A C1A C13A C12A 176.7(3) . . . . ?
C6A C1A C13A C12A -1.6(3) . . . . ?
C12A C13A C14A C21A 175.2(3) . . . . ?
C1A C13A C14A C21A -4.0(5) . . . . ?
C12A C13A C14A C15A -2.0(5) . . . . ?
C1A C13A C14A C15A 178.9(3) . . . . ?
C13A C14A C15A C20A 100.1(4) . . . . ?
C21A C14A C15A C20A -77.3(4) . . . . ?
C13A C14A C15A C16A -87.3(4) . . . . ?
C21A C14A C15A C16A 95.3(4) . . . . ?
C20A C15A C16A N1A 176.6(3) . . . . ?
C14A C15A C16A N1A 3.9(5) . . . . ?
C20A C15A C16A C17A -0.3(5) . . . . ?
C14A C15A C16A C17A -173.0(3) . . . . ?
N1A C16A C17A C18A -176.3(3) . . . . ?
C15A C16A C17A C18A 0.6(5) . . . . ?
C16A C17A C18A C19A -1.9(6) . . . . ?
C17A C18A C19A C20A 2.8(6) . . . . ?
C16A C15A C20A C19A 1.2(5) . . . . ?
C14A C15A C20A C19A 174.0(3) . . . . ?
C18A C19A C20A C15A -2.5(6) . . . . ?
C13A C14A C21A C26A 108.2(4) . . . . ?
C15A C14A C21A C26A -74.4(4) . . . . ?
C13A C14A C21A C22A -74.8(4) . . . . ?
C15A C14A C21A C22A 102.6(4) . . . . ?
C26A C21A C22A C23A -2.9(5) . . . . ?
C14A C21A C22A C23A -180.0(3) . . . . ?
C21A C22A C23A C24A 1.1(6) . . . . ?
C22A C23A C24A C25A 1.5(6) . . . . ?
C23A C24A C25A C26A -2.4(6) . . . . ?
C22A C21A C26A C25A 2.0(5) . . . . ?
C14A C21A C26A C25A 179.1(3) . . . . ?
C24A C25A C26A C21A 0.6(6) . . . . ?
C6B C1B C2B C3B 1.2(5) . . . . ?
C13B C1B C2B C3B 178.9(3) . . . . ?
C1B C2B C3B C4B 0.5(5) . . . . ?
C2B C3B C4B C5B -1.2(5) . . . . ?
C3B C4B C5B C6B 0.1(5) . . . . ?
C4B C5B C6B C1B 1.6(5) . . . . ?
C4B C5B C6B C7B -177.8(3) . . . . ?
C2B C1B C6B C5B -2.3(5) . . . . ?
C13B C1B C6B C5B 179.5(3) . . . . ?
C2B C1B C6B C7B 177.3(3) . . . . ?
C13B C1B C6B C7B -0.9(3) . . . . ?
C5B C6B C7B C12B 179.7(3) . . . . ?
C1B C6B C7B C12B 0.2(4) . . . . ?
C5B C6B C7B C8B 0.0(6) . . . . ?
C1B C6B C7B C8B -179.5(3) . . . . ?
C12B C7B C8B C9B 0.5(5) . . . . ?
C6B C7B C8B C9B -179.8(3) . . . . ?
C7B C8B C9B C10B 0.2(5) . . . . ?
C8B C9B C10B C11B -0.1(6) . . . . ?
C9B C10B C11B C12B -0.8(5) . . . . ?
C8B C7B C12B C11B -1.4(5) . . . . ?
C6B C7B C12B C11B 178.9(3) . . . . ?
C8B C7B C12B C13B -179.7(3) . . . . ?
C6B C7B C12B C13B 0.6(4) . . . . ?
C10B C11B C12B C7B 1.5(5) . . . . ?
C10B C11B C12B C13B 179.4(3) . . . . ?
C7B C12B C13B C14B 178.7(3) . . . . ?
C11B C12B C13B C14B 0.6(6) . . . . ?
C7B C12B C13B C1B -1.1(3) . . . . ?
C11B C12B C13B C1B -179.2(3) . . . . ?
C2B C1B C13B C14B 3.5(6) . . . . ?
C6B C1B C13B C14B -178.6(3) . . . . ?
C2B C1B C13B C12B -176.7(3) . . . . ?
C6B C1B C13B C12B 1.2(3) . . . . ?
C12B C13B C14B C21B -174.1(3) . . . . ?
C1B C13B C14B C21B 5.7(5) . . . . ?
C12B C13B C14B C15B 3.0(5) . . . . ?
C1B C13B C14B C15B -177.2(3) . . . . ?
C13B C14B C15B C16B 83.9(4) . . . . ?
C21B C14B C15B C16B -98.7(4) . . . . ?
C13B C14B C15B C20B -100.5(4) . . . . ?
C21B C14B C15B C20B 76.8(4) . . . . ?
C20B C15B C16B N1B -176.4(3) . . . . ?
C14B C15B C16B N1B -0.8(5) . . . . ?
C20B C15B C16B C17B 1.1(5) . . . . ?
C14B C15B C16B C17B 176.7(3) . . . . ?
C15B C16B C17B C18B -1.1(5) . . . . ?
N1B C16B C17B C18B 176.4(3) . . . . ?
C16B C17B C18B C19B 1.2(6) . . . . ?
C17B C18B C19B C20B -1.2(6) . . . . ?
C18B C19B C20B C15B 1.1(6) . . . . ?
C16B C15B C20B C19B -1.1(5) . . . . ?
C14B C15B C20B C19B -176.7(3) . . . . ?
C13B C14B C21B C26B 70.9(5) . . . . ?
C15B C14B C21B C26B -106.5(4) . . . . ?
C13B C14B C21B C22B -110.5(4) . . . . ?
C15B C14B C21B C22B 72.1(4) . . . . ?
C26B C21B C22B C23B -0.1(5) . . . . ?
C14B C21B C22B C23B -178.7(3) . . . . ?
C21B C22B C23B C24B -1.4(6) . . . . ?
C22B C23B C24B C25B 2.5(6) . . . . ?
C23B C24B C25B C26B -1.9(6) . . . . ?
C22B C21B C26B C25B 0.7(6) . . . . ?
C14B C21B C26B C25B 179.3(3) . . . . ?
C24B C25B C26B C21B 0.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.900
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.938
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.054