# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2007


data_global
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Jie Han'
_publ_contact_author_address     
;
Department of Chemistry
Nankai University
Tianjin
300071
CHINA
;

_publ_contact_author_email       HANJIE@NANKAI.EDU.CN

_publ_section_title              
;
A Novel Photochromic Liquid Crystal System Based on
Biindenylidenedione Derivatives
;
loop_
_publ_author_name
'Jie Han.'
'Kaige Cheng.'
'Yanxia Li.'
'Yuxin Ma.'
'Jiben Meng.'
'Meili Pang.'

data_50625c
_database_code_depnum_ccdc_archive 'CCDC 604560'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H26 O2'
_chemical_formula_weight         382.48

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   6.2667(9)
_cell_length_b                   8.5979(12)
_cell_length_c                   19.959(3)
_cell_angle_alpha                83.907(2)
_cell_angle_beta                 89.471(2)
_cell_angle_gamma                77.551(2)
_cell_volume                     1044.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    824
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      21.36

_exptl_crystal_description       LABELLAR
_exptl_crystal_colour            PALE-YELLOW
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.455694
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5743
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3659
_reflns_number_gt                1969
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0788P)^2^+0.0348P] 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         3659
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1626
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
O1 O 0.1327(2) 0.4217(2) 0.05580(9) 0.0497(5) Uani 1 1 d . . .
H1 H 0.0906 0.5188 0.0470 0.075 Uiso 1 1 calc R . .
O2 O 0.8331(3) 0.27075(19) -0.02841(8) 0.0530(5) Uani 1 1 d . . .
C1 C 0.4292(4) 0.2052(3) 0.08691(11) 0.0441(6) Uani 1 1 d . . .
C2 C 0.3294(5) 0.0997(3) 0.12616(13) 0.0595(7) Uani 1 1 d . . .
H2 H 0.2008 0.1362 0.1487 0.071 Uiso 1 1 calc R . .
C3 C 0.4258(5) -0.0608(3) 0.13091(14) 0.0712(9) Uani 1 1 d . . .
H3 H 0.3602 -0.1338 0.1566 0.085 Uiso 1 1 calc R . .
C4 C 0.6199(5) -0.1160(3) 0.09795(14) 0.0692(9) Uani 1 1 d . . .
H4 H 0.6834 -0.2249 0.1029 0.083 Uiso 1 1 calc R . .
C5 C 0.7180(5) -0.0135(3) 0.05868(13) 0.0565(7) Uani 1 1 d . . .
H5 H 0.8472 -0.0506 0.0365 0.068 Uiso 1 1 calc R . .
C6 C 0.6186(4) 0.1493(3) 0.05258(11) 0.0445(6) Uani 1 1 d . . .
C7 C 0.6778(4) 0.2812(3) 0.00948(12) 0.0414(6) Uani 1 1 d . . .
C8 C 0.5079(3) 0.4290(3) 0.01878(11) 0.0369(6) Uani 1 1 d . . .
C9 C 0.3559(3) 0.3862(3) 0.07570(11) 0.0396(6) Uani 1 1 d . . .
C10 C 0.3929(3) 0.4570(3) 0.14067(11) 0.0390(6) Uani 1 1 d . . .
C11 C 0.2208(4) 0.5209(4) 0.17943(13) 0.0646(8) Uani 1 1 d . . .
H11 H 0.0788 0.5284 0.1642 0.078 Uiso 1 1 calc R . .
C12 C 0.2537(4) 0.5744(4) 0.24034(13) 0.0676(9) Uani 1 1 d . . .
H12 H 0.1327 0.6180 0.2649 0.081 Uiso 1 1 calc R . .
C13 C 0.4598(4) 0.5655(3) 0.26628(12) 0.0457(6) Uani 1 1 d . . .
C14 C 0.6311(4) 0.5048(3) 0.22617(13) 0.0570(7) Uani 1 1 d . . .
H14 H 0.7732 0.4991 0.2409 0.068 Uiso 1 1 calc R . .
C15 C 0.5988(4) 0.4520(3) 0.16480(12) 0.0539(7) Uani 1 1 d . . .
H15 H 0.7193 0.4122 0.1393 0.065 Uiso 1 1 calc R . .
C16 C 0.4936(4) 0.6182(3) 0.33304(12) 0.0513(7) Uani 1 1 d . . .
C17 C 0.3259(5) 0.6775(5) 0.37322(17) 0.1020(13) Uani 1 1 d . . .
H17 H 0.1833 0.6896 0.3576 0.122 Uiso 1 1 calc R . .
C18 C 0.3593(6) 0.7203(5) 0.43617(16) 0.1014(13) Uani 1 1 d . . .
H18 H 0.2378 0.7589 0.4615 0.122 Uiso 1 1 calc R . .
C19 C 0.5578(5) 0.7092(4) 0.46259(13) 0.0639(8) Uani 1 1 d . . .
C20 C 0.7273(5) 0.6477(6) 0.42383(16) 0.1211(17) Uani 1 1 d . . .
H20 H 0.8692 0.6344 0.4402 0.145 Uiso 1 1 calc R . .
C21 C 0.6952(5) 0.6040(5) 0.36050(16) 0.1134(16) Uani 1 1 d . . .
H21 H 0.8170 0.5632 0.3357 0.136 Uiso 1 1 calc R . .
C22 C 0.5832(5) 0.7536(4) 0.53327(14) 0.0832(10) Uani 1 1 d . . .
H22A H 0.4695 0.8469 0.5396 0.100 Uiso 1 1 calc R . .
H22B H 0.5571 0.6664 0.5651 0.100 Uiso 1 1 calc R . .
C23 C 0.7972(5) 0.7889(4) 0.55120(14) 0.0847(10) Uani 1 1 d . . .
H23A H 0.8244 0.8774 0.5204 0.102 Uiso 1 1 calc R . .
H23B H 0.9127 0.6961 0.5457 0.102 Uiso 1 1 calc R . .
C24 C 0.8044(5) 0.8313(4) 0.62318(14) 0.0860(10) Uani 1 1 d . . .
H24A H 0.6840 0.9207 0.6290 0.103 Uiso 1 1 calc R . .
H24B H 0.7825 0.7408 0.6538 0.103 Uiso 1 1 calc R . .
C25 C 1.0154(5) 0.8750(5) 0.64264(15) 0.0926(11) Uani 1 1 d . . .
H25A H 1.1363 0.7863 0.6364 0.111 Uiso 1 1 calc R . .
H25B H 1.0365 0.9667 0.6127 0.111 Uiso 1 1 calc R . .
C26 C 1.0197(6) 0.9141(5) 0.71450(16) 0.1061(13) Uani 1 1 d . . .
H26A H 0.8961 1.0008 0.7209 0.127 Uiso 1 1 calc R . .
H26B H 1.0018 0.8213 0.7443 0.127 Uiso 1 1 calc R . .
C27 C 1.2239(7) 0.9616(6) 0.7345(2) 0.155(2) Uani 1 1 d . . .
H27A H 1.3479 0.8779 0.7273 0.233 Uiso 1 1 calc R . .
H27B H 1.2177 0.9789 0.7812 0.233 Uiso 1 1 calc R . .
H27C H 1.2372 1.0586 0.7077 0.233 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
O1 0.0401(10) 0.0526(11) 0.0562(11) -0.0023(9) -0.0087(8) -0.0111(8)
O2 0.0480(11) 0.0471(11) 0.0618(11) -0.0079(8) 0.0056(9) -0.0044(8)
C1 0.0554(16) 0.0383(15) 0.0401(14) -0.0010(11) -0.0094(12) -0.0147(12)
C2 0.077(2) 0.0500(19) 0.0546(17) -0.0010(13) 0.0047(14) -0.0232(15)
C3 0.107(3) 0.050(2) 0.063(2) 0.0084(15) -0.0030(18) -0.0377(19)
C4 0.099(3) 0.0389(17) 0.067(2) 0.0000(15) -0.0127(18) -0.0119(17)
C5 0.0687(18) 0.0396(17) 0.0593(17) -0.0046(13) -0.0055(14) -0.0072(14)
C6 0.0526(16) 0.0347(15) 0.0460(15) -0.0032(11) -0.0082(12) -0.0094(12)
C7 0.0431(15) 0.0396(15) 0.0422(14) -0.0093(11) -0.0065(12) -0.0077(11)
C8 0.0360(13) 0.0340(13) 0.0404(14) -0.0044(10) -0.0057(10) -0.0062(11)
C9 0.0366(13) 0.0398(14) 0.0426(14) -0.0034(11) -0.0044(11) -0.0087(11)
C10 0.0388(14) 0.0354(14) 0.0434(14) -0.0018(11) 0.0006(11) -0.0107(11)
C11 0.0378(15) 0.102(2) 0.0609(19) -0.0263(17) 0.0069(13) -0.0212(15)
C12 0.0472(17) 0.105(3) 0.0565(18) -0.0316(17) 0.0134(14) -0.0187(16)
C13 0.0489(16) 0.0490(16) 0.0403(15) -0.0042(12) 0.0032(12) -0.0134(12)
C14 0.0420(16) 0.077(2) 0.0537(17) -0.0196(14) -0.0051(13) -0.0095(14)
C15 0.0399(15) 0.0693(19) 0.0515(16) -0.0203(14) 0.0003(12) -0.0030(13)
C16 0.0552(17) 0.0568(17) 0.0439(16) -0.0085(13) 0.0051(13) -0.0153(13)
C17 0.060(2) 0.165(4) 0.081(2) -0.062(2) -0.0011(18) -0.001(2)
C18 0.072(2) 0.163(4) 0.073(2) -0.062(2) 0.0116(18) -0.008(2)
C19 0.072(2) 0.077(2) 0.0454(17) -0.0160(14) 0.0041(15) -0.0184(16)
C20 0.068(2) 0.244(5) 0.069(2) -0.074(3) 0.0119(19) -0.044(3)
C21 0.068(2) 0.229(5) 0.063(2) -0.070(3) 0.0205(17) -0.051(3)
C22 0.093(3) 0.112(3) 0.0509(18) -0.0230(18) 0.0037(17) -0.029(2)
C23 0.090(2) 0.116(3) 0.0494(19) -0.0265(18) 0.0008(17) -0.016(2)
C24 0.100(3) 0.114(3) 0.0473(19) -0.0258(18) -0.0001(17) -0.022(2)
C25 0.095(3) 0.125(3) 0.059(2) -0.029(2) -0.0030(18) -0.017(2)
C26 0.122(3) 0.132(4) 0.067(2) -0.033(2) -0.014(2) -0.019(3)
C27 0.170(5) 0.198(6) 0.114(3) -0.042(3) -0.048(3) -0.061(4)

_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
O1 C9 1.417(2) . ?
O1 H1 0.8200 . ?
O2 C7 1.220(3) . ?
C1 C2 1.383(3) . ?
C1 C6 1.385(3) . ?
C1 C9 1.518(3) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.460(3) . ?
C7 C8 1.499(3) . ?
C8 C8 1.347(4) 2_665 ?
C8 C9 1.542(3) . ?
C9 C10 1.530(3) . ?
C10 C15 1.372(3) . ?
C10 C11 1.372(3) . ?
C11 C12 1.377(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(3) . ?
C13 C16 1.483(3) . ?
C14 C15 1.382(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.358(4) . ?
C16 C17 1.359(4) . ?
C17 C18 1.376(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.336(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.355(4) . ?
C19 C22 1.519(4) . ?
C20 C21 1.385(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.492(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.523(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.515(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.509(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.494(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C9 O1 H1 109.5 . . ?
C2 C1 C6 120.5(2) . . ?
C2 C1 C9 127.3(2) . . ?
C6 C1 C9 112.2(2) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C1 C6 C5 121.1(2) . . ?
C1 C6 C7 109.8(2) . . ?
C5 C6 C7 129.0(2) . . ?
O2 C7 C6 126.0(2) . . ?
O2 C7 C8 126.9(2) . . ?
C6 C7 C8 107.08(19) . . ?
C8 C8 C7 124.4(3) 2_665 . ?
C8 C8 C9 127.6(3) 2_665 . ?
C7 C8 C9 108.00(18) . . ?
O1 C9 C1 107.31(18) . . ?
O1 C9 C10 112.32(18) . . ?
C1 C9 C10 109.15(17) . . ?
O1 C9 C8 113.14(18) . . ?
C1 C9 C8 101.82(18) . . ?
C10 C9 C8 112.39(17) . . ?
C15 C10 C11 116.8(2) . . ?
C15 C10 C9 121.8(2) . . ?
C11 C10 C9 121.2(2) . . ?
C10 C11 C12 121.5(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 122.3(2) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 115.6(2) . . ?
C14 C13 C16 122.4(2) . . ?
C12 C13 C16 121.9(2) . . ?
C13 C14 C15 122.2(2) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C10 C15 C14 121.5(2) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C21 C16 C17 114.3(3) . . ?
C21 C16 C13 122.6(2) . . ?
C17 C16 C13 123.0(3) . . ?
C16 C17 C18 122.5(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 123.1(3) . . ?
C19 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C18 C19 C20 115.4(3) . . ?
C18 C19 C22 120.4(3) . . ?
C20 C19 C22 124.1(3) . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 122.8(3) . . ?
C16 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C23 C22 C19 117.1(2) . . ?
C23 C22 H22A 108.0 . . ?
C19 C22 H22A 108.0 . . ?
C23 C22 H22B 108.0 . . ?
C19 C22 H22B 108.0 . . ?
H22A C22 H22B 107.3 . . ?
C22 C23 C24 112.6(3) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 114.4(3) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 113.3(3) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 114.4(3) . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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(4) . . . . ?
C9 C1 C2 C3 -178.5(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C2 C1 C6 C5 -2.5(4) . . . . ?
C9 C1 C6 C5 177.2(2) . . . . ?
C2 C1 C6 C7 174.0(2) . . . . ?
C9 C1 C6 C7 -6.4(3) . . . . ?
C4 C5 C6 C1 1.7(4) . . . . ?
C4 C5 C6 C7 -174.0(2) . . . . ?
C1 C6 C7 O2 -178.1(2) . . . . ?
C5 C6 C7 O2 -2.0(4) . . . . ?
C1 C6 C7 C8 -0.2(2) . . . . ?
C5 C6 C7 C8 175.9(2) . . . . ?
O2 C7 C8 C8 6.4(4) . . . 2_665 ?
C6 C7 C8 C8 -171.5(3) . . . 2_665 ?
O2 C7 C8 C9 -175.7(2) . . . . ?
C6 C7 C8 C9 6.4(2) . . . . ?
C2 C1 C9 O1 -51.5(3) . . . . ?
C6 C1 C9 O1 128.9(2) . . . . ?
C2 C1 C9 C10 70.5(3) . . . . ?
C6 C1 C9 C10 -109.2(2) . . . . ?
C2 C1 C9 C8 -170.5(2) . . . . ?
C6 C1 C9 C8 9.8(2) . . . . ?
C8 C8 C9 O1 53.5(4) 2_665 . . . ?
C7 C8 C9 O1 -124.3(2) . . . . ?
C8 C8 C9 C1 168.3(3) 2_665 . . . ?
C7 C8 C9 C1 -9.5(2) . . . . ?
C8 C8 C9 C10 -75.0(3) 2_665 . . . ?
C7 C8 C9 C10 107.2(2) . . . . ?
O1 C9 C10 C15 -172.7(2) . . . . ?
C1 C9 C10 C15 68.4(3) . . . . ?
C8 C9 C10 C15 -43.8(3) . . . . ?
O1 C9 C10 C11 10.8(3) . . . . ?
C1 C9 C10 C11 -108.1(3) . . . . ?
C8 C9 C10 C11 139.7(2) . . . . ?
C15 C10 C11 C12 -1.4(4) . . . . ?
C9 C10 C11 C12 175.3(2) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C11 C12 C13 C14 2.2(4) . . . . ?
C11 C12 C13 C16 -177.9(2) . . . . ?
C12 C13 C14 C15 -1.7(4) . . . . ?
C16 C13 C14 C15 178.3(2) . . . . ?
C11 C10 C15 C14 1.8(4) . . . . ?
C9 C10 C15 C14 -174.8(2) . . . . ?
C13 C14 C15 C10 -0.2(4) . . . . ?
C14 C13 C16 C21 -2.9(4) . . . . ?
C12 C13 C16 C21 177.2(3) . . . . ?
C14 C13 C16 C17 -179.6(3) . . . . ?
C12 C13 C16 C17 0.4(4) . . . . ?
C21 C16 C17 C18 0.4(6) . . . . ?
C13 C16 C17 C18 177.4(3) . . . . ?
C16 C17 C18 C19 0.8(7) . . . . ?
C17 C18 C19 C20 -1.9(6) . . . . ?
C17 C18 C19 C22 -178.1(3) . . . . ?
C18 C19 C20 C21 1.7(6) . . . . ?
C22 C19 C20 C21 177.8(4) . . . . ?
C17 C16 C21 C20 -0.6(6) . . . . ?
C13 C16 C21 C20 -177.6(3) . . . . ?
C19 C20 C21 C16 -0.5(7) . . . . ?
C18 C19 C22 C23 -160.9(3) . . . . ?
C20 C19 C22 C23 23.3(5) . . . . ?
C19 C22 C23 C24 -179.8(3) . . . . ?
C22 C23 C24 C25 -177.5(3) . . . . ?
C23 C24 C25 C26 -179.1(3) . . . . ?
C24 C25 C26 C27 -178.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.037