# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Xin Li'
_publ_contact_author_email       chm_liyx@ujn.edu.cn
_publ_author_name                'Xin Li'

data_100728a_lyx_wbl
_database_code_depnum_ccdc_archive 'CCDC 844123'
#TrackingRef '- BAVBP.cif'

_audit_creation_date             2011-01-15
_audit_creation_method           
;
Olex2 1.1
(compiled 2010.09.30 svn.r1450, GUI svn.r3284)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H30'
_chemical_formula_weight         558.68
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   6.4897(14)
_cell_length_b                   19.302(5)
_cell_length_c                   12.454(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.848(19)
_cell_angle_gamma                90.00
_cell_volume                     1537.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1202
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7643
_cell_measurement_theta_min      3.1796
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9963
_exptl_absorpt_correction_T_min  0.9752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6784
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.19
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1277
_reflns_number_total             3001
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3001
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2226
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1887
_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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C19 C 0.0216(4) 0.43258(14) 0.1125(2) 0.0547(8) Uani 1 1 d . . .
H19 H 0.1579 0.4410 0.1472 0.066 Uiso 1 1 calc R . .
C20 C -0.0611(4) 0.47224(11) 0.0214(2) 0.0393(6) Uani 1 1 d . . .
C17 C -0.2960(4) 0.36706(12) 0.1053(2) 0.0455(7) Uani 1 1 d . . .
C8 C -0.5297(5) 0.22186(16) 0.2599(2) 0.0628(8) Uani 1 1 d . . .
C16 C -0.4261(4) 0.31343(14) 0.1451(3) 0.0578(8) Uani 1 1 d . . .
H16 H -0.5602 0.3089 0.1051 0.069 Uiso 1 1 calc R . .
C7 C -0.5315(5) 0.15270(17) 0.2233(2) 0.0656(9) Uani 1 1 d . . .
C2 C -0.6863(5) 0.10544(17) 0.2472(3) 0.0683(9) Uani 1 1 d . . .
C21 C -0.2642(4) 0.45686(14) -0.0258(2) 0.0598(8) Uani 1 1 d . . .
H21 H -0.3258 0.4816 -0.0870 0.072 Uiso 1 1 calc R . .
C18 C -0.0923(4) 0.38140(14) 0.1525(2) 0.0559(8) Uani 1 1 d . . .
H18 H -0.0304 0.3559 0.2128 0.067 Uiso 1 1 calc R . .
C9 C -0.6701(5) 0.24248(16) 0.3280(3) 0.0626(9) Uani 1 1 d . . .
C14 C -0.8253(5) 0.19416(18) 0.3520(3) 0.0668(9) Uani 1 1 d . . .
C22 C -0.3785(4) 0.40611(15) 0.0146(3) 0.0636(9) Uani 1 1 d . . .
H22 H -0.5150 0.3977 -0.0198 0.076 Uiso 1 1 calc R . .
C15 C -0.3834(5) 0.27273(18) 0.2249(3) 0.0847(12) Uani 1 1 d . . .
H15 H -0.2490 0.2748 0.2653 0.102 Uiso 1 1 calc R . .
C1 C -0.8312(5) 0.12809(18) 0.3090(3) 0.0728(10) Uani 1 1 d . . .
H1 H -0.9359 0.0979 0.3220 0.087 Uiso 1 1 calc R . .
C10 C -0.6644(6) 0.3090(2) 0.3761(3) 0.0839(11) Uani 1 1 d . . .
H10 H -0.5667 0.3411 0.3607 0.101 Uiso 1 1 calc R . .
C5 C -0.3803(8) 0.0597(3) 0.1321(3) 0.1114(14) Uani 1 1 d . . .
H5 H -0.2762 0.0438 0.0954 0.134 Uiso 1 1 calc R . .
C13 C -0.9629(6) 0.2158(2) 0.4223(3) 0.0926(12) Uani 1 1 d . . .
H13 H -1.0640 0.1851 0.4381 0.111 Uiso 1 1 calc R . .
C3 C -0.6845(7) 0.03604(19) 0.2096(3) 0.0938(12) Uani 1 1 d . . .
H3 H -0.7874 0.0054 0.2237 0.113 Uiso 1 1 calc R . .
C12 C -0.9517(7) 0.2793(3) 0.4667(3) 0.1055(14) Uani 1 1 d . . .
H12 H -1.0446 0.2922 0.5122 0.127 Uiso 1 1 calc R . .
C11 C -0.7972(8) 0.3271(2) 0.4440(4) 0.1034(13) Uani 1 1 d . . .
H11 H -0.7878 0.3708 0.4759 0.124 Uiso 1 1 calc R . .
C6 C -0.3795(6) 0.1264(2) 0.1638(3) 0.0889(11) Uani 1 1 d . . .
H6 H -0.2771 0.1561 0.1464 0.107 Uiso 1 1 calc R . .
C4 C -0.5366(9) 0.0136(2) 0.1538(4) 0.1147(15) Uani 1 1 d . . .
H4 H -0.5377 -0.0320 0.1298 0.138 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
C19 0.0448(16) 0.0579(17) 0.0572(19) 0.0113(16) -0.0030(14) -0.0082(14)
C20 0.0394(14) 0.0361(13) 0.0431(16) -0.0009(12) 0.0089(12) 0.0010(11)
C17 0.0464(16) 0.0402(14) 0.0501(17) 0.0020(14) 0.0085(13) -0.0019(13)
C8 0.0595(19) 0.069(2) 0.055(2) 0.0227(18) -0.0043(16) -0.0159(17)
C16 0.0501(17) 0.0575(18) 0.062(2) 0.0109(16) -0.0001(14) -0.0087(15)
C7 0.069(2) 0.074(2) 0.0508(19) 0.0175(18) -0.0010(16) -0.0122(19)
C2 0.079(2) 0.063(2) 0.057(2) 0.0159(17) -0.0045(18) -0.0159(18)
C21 0.0492(17) 0.0574(17) 0.068(2) 0.0202(16) -0.0021(15) -0.0058(15)
C18 0.0579(18) 0.0528(17) 0.0539(18) 0.0161(14) 0.0010(14) -0.0042(15)
C9 0.063(2) 0.059(2) 0.058(2) 0.0162(17) -0.0101(16) -0.0105(16)
C14 0.056(2) 0.079(2) 0.063(2) 0.0307(18) 0.0026(16) -0.0008(18)
C22 0.0449(17) 0.0673(19) 0.074(2) 0.0196(18) -0.0040(16) -0.0141(15)
C15 0.063(2) 0.098(2) 0.083(3) 0.045(2) -0.0182(18) -0.0317(19)
C1 0.071(2) 0.070(2) 0.073(2) 0.024(2) 0.0001(19) -0.0215(18)
C10 0.092(3) 0.080(3) 0.073(3) 0.010(2) -0.006(2) -0.007(2)
C5 0.130(4) 0.123(4) 0.080(3) 0.003(3) 0.015(3) 0.022(3)
C13 0.085(3) 0.105(3) 0.089(3) 0.026(3) 0.018(2) 0.011(2)
C3 0.123(3) 0.069(3) 0.082(3) 0.007(2) -0.005(2) -0.025(2)
C12 0.104(3) 0.136(4) 0.080(3) 0.018(3) 0.025(2) 0.032(3)
C11 0.128(4) 0.095(3) 0.077(3) 0.000(2) -0.010(3) 0.015(3)
C6 0.090(3) 0.104(3) 0.072(3) 0.018(2) 0.010(2) -0.001(2)
C4 0.159(5) 0.090(3) 0.088(3) -0.010(3) -0.001(3) 0.005(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
C19 H19 0.9300 . ?
C19 C20 1.398(3) . ?
C19 C18 1.377(3) . ?
C20 C20 1.485(4) 3_565 ?
C20 C21 1.381(3) . ?
C17 C16 1.474(4) . ?
C17 C18 1.380(3) . ?
C17 C22 1.387(4) . ?
C8 C7 1.410(4) . ?
C8 C9 1.404(4) . ?
C8 C15 1.482(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.261(4) . ?
C7 C2 1.426(4) . ?
C7 C6 1.425(5) . ?
C2 C1 1.384(5) . ?
C2 C3 1.420(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(4) . ?
C18 H18 0.9300 . ?
C9 C14 1.441(4) . ?
C9 C10 1.414(5) . ?
C14 C1 1.381(4) . ?
C14 C13 1.416(5) . ?
C22 H22 0.9300 . ?
C15 H15 0.9300 . ?
C1 H1 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.352(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.346(5) . ?
C5 C4 1.410(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.341(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.349(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.425(6) . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C4 H4 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
C19 C20 C20 122.1(3) . 3_565 ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C20 C19 H19 119.0 . . ?
C20 C21 H21 118.9 . . ?
C17 C16 H16 115.0 . . ?
C17 C18 H18 119.2 . . ?
C17 C22 H22 119.1 . . ?
C8 C7 C2 120.4(3) . . ?
C8 C7 C6 122.5(3) . . ?
C8 C9 C14 119.4(3) . . ?
C8 C9 C10 122.7(3) . . ?
C8 C15 H15 117.3 . . ?
C16 C15 C8 125.4(3) . . ?
C16 C15 H15 117.3 . . ?
C7 C8 C15 120.2(3) . . ?
C7 C6 H6 119.2 . . ?
C2 C1 H1 119.0 . . ?
C2 C3 H3 119.3 . . ?
C21 C20 C19 115.7(2) . . ?
C21 C20 C20 122.1(3) . 3_565 ?
C21 C22 C17 121.9(3) . . ?
C21 C22 H22 119.1 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.1(2) . . ?
C18 C17 C16 124.0(2) . . ?
C18 C17 C22 116.5(2) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 C15 120.3(3) . . ?
C9 C10 H10 119.1 . . ?
C14 C1 C2 122.1(3) . . ?
C14 C1 H1 119.0 . . ?
C14 C13 H13 119.0 . . ?
C22 C17 C16 119.5(2) . . ?
C22 C21 C20 122.2(3) . . ?
C22 C21 H21 118.9 . . ?
C15 C16 C17 129.9(3) . . ?
C15 C16 H16 115.0 . . ?
C1 C2 C7 119.0(3) . . ?
C1 C2 C3 121.8(4) . . ?
C1 C14 C9 119.4(3) . . ?
C1 C14 C13 122.3(4) . . ?
C10 C9 C14 117.9(3) . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C5 C4 H4 120.2 . . ?
C13 C14 C9 118.3(4) . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C3 C2 C7 119.3(4) . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C12 C13 C14 122.0(4) . . ?
C12 C13 H13 119.0 . . ?
C12 C11 H11 119.9 . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C11 C12 H12 120.0 . . ?
C6 C7 C2 117.2(3) . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?

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
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C19 C18 C17 -0.8(4) . . . . ?
C20 C20 C21 C22 -179.1(3) 3_565 . . . ?
C20 C21 C22 C17 -0.3(5) . . . . ?
C17 C16 C15 C8 177.9(3) . . . . ?
C8 C7 C2 C1 -1.5(4) . . . . ?
C8 C7 C2 C3 -179.9(3) . . . . ?
C8 C7 C6 C5 178.1(3) . . . . ?
C8 C9 C14 C1 1.0(4) . . . . ?
C8 C9 C14 C13 179.0(3) . . . . ?
C8 C9 C10 C11 -178.1(3) . . . . ?
C16 C17 C18 C19 -179.4(3) . . . . ?
C16 C17 C22 C21 179.9(3) . . . . ?
C7 C8 C9 C14 -5.2(4) . . . . ?
C7 C8 C9 C10 173.9(3) . . . . ?
C7 C8 C15 C16 94.5(5) . . . . ?
C7 C2 C1 C14 -2.7(4) . . . . ?
C7 C2 C3 C4 1.5(5) . . . . ?
C2 C7 C6 C5 -0.5(5) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C18 C19 C20 C20 179.6(3) . . . 3_565 ?
C18 C19 C20 C21 0.0(4) . . . . ?
C18 C17 C16 C15 0.6(5) . . . . ?
C18 C17 C22 C21 -0.5(4) . . . . ?
C9 C8 C7 C2 5.4(4) . . . . ?
C9 C8 C7 C6 -173.2(3) . . . . ?
C9 C8 C15 C16 -84.4(5) . . . . ?
C9 C14 C1 C2 3.0(4) . . . . ?
C9 C14 C13 C12 -0.2(5) . . . . ?
C9 C10 C11 C12 -1.6(5) . . . . ?
C14 C9 C10 C11 1.0(5) . . . . ?
C14 C13 C12 C11 -0.3(6) . . . . ?
C22 C17 C16 C15 -179.8(4) . . . . ?
C22 C17 C18 C19 1.0(4) . . . . ?
C15 C8 C7 C2 -173.4(3) . . . . ?
C15 C8 C7 C6 8.0(4) . . . . ?
C15 C8 C9 C14 173.7(2) . . . . ?
C15 C8 C9 C10 -7.2(4) . . . . ?
C1 C2 C3 C4 -176.8(4) . . . . ?
C1 C14 C13 C12 177.7(3) . . . . ?
C10 C9 C14 C1 -178.1(3) . . . . ?
C10 C9 C14 C13 -0.1(4) . . . . ?
C13 C14 C1 C2 -174.9(3) . . . . ?
C13 C12 C11 C10 1.3(6) . . . . ?
C3 C2 C1 C14 175.6(3) . . . . ?
C6 C7 C2 C1 177.1(3) . . . . ?
C6 C7 C2 C3 -1.2(4) . . . . ?
C6 C5 C4 C3 -1.7(6) . . . . ?
C4 C5 C6 C7 2.0(6) . . . . ?

# Attachment '- BNVB.cif'

data_101206c_lyx_3_38
_database_code_depnum_ccdc_archive 'CCDC 844124'
#TrackingRef '- BNVB.cif'

_audit_creation_date             
;
'Tue Dec 07 01:32:29 2010'
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H22'
_chemical_formula_weight         382.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.3324(7)
_cell_length_b                   7.3383(7)
_cell_length_c                   37.984(3)
_cell_angle_alpha                89.627(7)
_cell_angle_beta                 89.836(7)
_cell_angle_gamma                85.628(7)
_cell_volume                     2037.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4140
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.7505
_cell_measurement_theta_min      4.1045
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.4081
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11074
_diffrn_reflns_theta_full        63.69
_diffrn_reflns_theta_max         63.69
_diffrn_reflns_theta_min         4.1045
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.613
_diffrn_measured_fraction_theta_max 0.613
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -27.00 5.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 37.6153 -37.0000 37.0000 32

#__ type_ start__ end____ width___ exp.time_
2 omega -75.00 -43.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -25.0000 150.0000 32

#__ type_ start__ end____ width___ exp.time_
3 omega -112.00 -24.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -50.0000 -90.0000 88

#__ type_ start__ end____ width___ exp.time_
4 omega -111.00 -81.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- -42.5000 -25.0000 150.0000 30

#__ type_ start__ end____ width___ exp.time_
5 omega 95.00 121.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 -50.0000 -60.0000 26

#__ type_ start__ end____ width___ exp.time_
6 omega 89.00 129.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 -50.0000 150.0000 40

#__ type_ start__ end____ width___ exp.time_
7 omega 87.00 122.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 -50.0000 -90.0000 35

#__ type_ start__ end____ width___ exp.time_
8 omega 145.00 173.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 111.0000 90.0000 28

#__ type_ start__ end____ width___ exp.time_
9 omega 83.00 141.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 -25.0000 0.0000 58

#__ type_ start__ end____ width___ exp.time_
10 omega 88.00 114.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 -50.0000 60.0000 26

#__ type_ start__ end____ width___ exp.time_
11 omega 106.00 140.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 111.0000 90.0000 34

#__ type_ start__ end____ width___ exp.time_
12 omega 98.00 125.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 -50.0000 -30.0000 27

#__ type_ start__ end____ width___ exp.time_
13 omega 93.00 119.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 -50.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
14 omega -33.00 68.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 37.6153 -77.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
15 omega 82.00 125.00 1.0000 35.0000
omega____ theta____ kappa____ phi______ frames
- 107.3294 37.0000 12.0000 43
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1598601000
_diffrn_orient_matrix_UB_12      0.0967275000
_diffrn_orient_matrix_UB_13      0.0157773000
_diffrn_orient_matrix_UB_21      -0.1066692000
_diffrn_orient_matrix_UB_22      0.0267262000
_diffrn_orient_matrix_UB_23      0.0348162000
_diffrn_orient_matrix_UB_31      0.0864090000
_diffrn_orient_matrix_UB_32      -0.1850974000
_diffrn_orient_matrix_UB_33      0.0135631000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2138
_reflns_number_total             4140
_reflns_odcompleteness_completeness 59.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0033(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0995
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2777
_refine_ls_wR_factor_ref         0.3610
_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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C28 C 0.6258(8) 0.5390(9) 0.02652(15) 0.0586(18) Uani 1 1 d . . .
C20 C 0.8723(7) 0.5628(9) 0.14812(17) 0.0593(18) Uani 1 1 d . . .
C21 C 1.0071(9) 0.6245(10) 0.17174(18) 0.0686(19) Uani 1 1 d . . .
C25 C 0.9163(8) 0.5623(9) 0.11103(17) 0.0625(18) Uani 1 1 d . . .
C30 C 0.6540(8) 0.5854(9) -0.00841(16) 0.066(2) Uani 1 1 d . . .
H30 H 0.7577 0.6442 -0.0145 0.079 Uiso 1 1 calc R . .
C5 C 0.3792(8) 1.1029(9) 0.14619(17) 0.0618(19) Uani 1 1 d . . .
C12 C 0.2767(9) 0.9933(10) 0.05404(16) 0.071(2) Uani 1 1 d . . .
H12 H 0.3794 0.9134 0.0502 0.085 Uiso 1 1 calc R . .
C27 C 0.7640(8) 0.5799(10) 0.05315(16) 0.0649(19) Uani 1 1 d . . .
H27 H 0.8519 0.6580 0.0463 0.078 Uiso 1 1 calc R . .
C11 C 0.2731(8) 1.0920(10) 0.08307(17) 0.071(2) Uani 1 1 d . . .
H11 H 0.1726 1.1746 0.0870 0.086 Uiso 1 1 calc R . .
C4 C 0.2012(9) 1.1564(10) 0.15918(17) 0.069(2) Uani 1 1 d . . .
H4 H 0.1060 1.1793 0.1433 0.083 Uiso 1 1 calc R . .
C24 C 1.0857(9) 0.5999(10) 0.10010(18) 0.073(2) Uani 1 1 d . . .
H24 H 1.1149 0.5883 0.0763 0.087 Uiso 1 1 calc R . .
C13 C 0.1306(8) 0.9995(10) 0.02703(17) 0.069(2) Uani 1 1 d . . .
C19 C 0.7052(9) 0.5239(10) 0.16259(18) 0.073(2) Uani 1 1 d . . .
H19 H 0.6147 0.4861 0.1478 0.088 Uiso 1 1 calc R . .
C10 C 0.4211(9) 1.0774(9) 0.10956(17) 0.0639(19) Uani 1 1 d . . .
C26 C 0.7737(8) 0.5157(10) 0.08567(16) 0.0626(18) Uani 1 1 d . . .
H26 H 0.6871 0.4374 0.0931 0.075 Uiso 1 1 calc R . .
C22 C 1.1800(9) 0.6674(11) 0.1585(2) 0.082(2) Uani 1 1 d . . .
H22 H 1.2685 0.7040 0.1739 0.098 Uiso 1 1 calc R . .
C23 C 1.2173(9) 0.6553(11) 0.12321(19) 0.077(2) Uani 1 1 d . . .
H23 H 1.3307 0.6841 0.1147 0.092 Uiso 1 1 calc R . .
C15 C 0.1659(9) 0.9010(10) -0.00353(16) 0.072(2) Uani 1 1 d . . .
H15 H 0.2776 0.8336 -0.0063 0.087 Uiso 1 1 calc R . .
C14 C -0.0357(9) 1.0978(10) 0.03001(17) 0.0673(19) Uani 1 1 d . . .
H14 H -0.0617 1.1654 0.0503 0.081 Uiso 1 1 calc R . .
C29 C 0.4694(9) 0.4541(10) 0.03443(17) 0.072(2) Uani 1 1 d . . .
H29 H 0.4459 0.4227 0.0577 0.086 Uiso 1 1 calc R . .
C6 C 0.5203(9) 1.0736(10) 0.17106(18) 0.069(2) Uani 1 1 d . . .
C9 C 0.5992(9) 1.0328(10) 0.09962(19) 0.078(2) Uani 1 1 d . . .
H9 H 0.6273 1.0206 0.0758 0.093 Uiso 1 1 calc R . .
C7 C 0.7022(9) 1.0219(10) 0.1594(2) 0.080(2) Uani 1 1 d . . .
H7 H 0.7948 0.9995 0.1759 0.096 Uiso 1 1 calc R . .
C18 C 0.6692(10) 0.5393(11) 0.19781(19) 0.081(2) Uani 1 1 d . . .
H18 H 0.5564 0.5102 0.2066 0.097 Uiso 1 1 calc R . .
C16 C 0.9604(10) 0.6395(11) 0.20825(18) 0.082(2) Uani 1 1 d . . .
H16 H 1.0458 0.6796 0.2239 0.099 Uiso 1 1 calc R . .
C3 C 0.1663(11) 1.1749(11) 0.19391(17) 0.082(2) Uani 1 1 d . . .
H3 H 0.0482 1.2093 0.2016 0.098 Uiso 1 1 calc R . .
C8 C 0.7413(10) 1.0050(11) 0.1249(2) 0.088(3) Uani 1 1 d . . .
H8 H 0.8610 0.9753 0.1175 0.106 Uiso 1 1 calc R . .
C17 C 0.7987(10) 0.5977(11) 0.22044(19) 0.084(2) Uani 1 1 d . . .
H17 H 0.7729 0.6079 0.2444 0.101 Uiso 1 1 calc R . .
C2 C 0.3063(12) 1.1427(12) 0.2182(2) 0.091(3) Uani 1 1 d . . .
H2 H 0.2813 1.1579 0.2421 0.109 Uiso 1 1 calc R . .
C1 C 0.4785(11) 1.0893(12) 0.20770(19) 0.087(2) Uani 1 1 d . . .
H1 H 0.5697 1.0630 0.2243 0.105 Uiso 1 1 calc R . .
C58 C 0.9591(8) 0.3731(10) 0.47313(16) 0.0607(18) Uani 1 1 d . . .
C52 C 0.9423(7) 0.0768(10) 0.38948(17) 0.0569(18) Uani 1 1 d . . .
C57 C 0.9220(8) 0.2367(10) 0.44749(16) 0.065(2) Uani 1 1 d . . .
H57 H 0.8448 0.1491 0.4549 0.079 Uiso 1 1 calc R . .
C50 C 0.8773(8) -0.0241(12) 0.33001(19) 0.070(2) Uani 1 1 d . . .
C51 C 0.9360(7) 0.1146(10) 0.35274(18) 0.0614(19) Uani 1 1 d . . .
C56 C 0.9847(8) 0.2200(10) 0.41434(16) 0.065(2) Uani 1 1 d . . .
H56 H 1.0618 0.3067 0.4064 0.078 Uiso 1 1 calc R . .
C46 C 0.9755(8) 0.2815(11) 0.33780(17) 0.069(2) Uani 1 1 d . . .
H46 H 1.0132 0.3724 0.3525 0.083 Uiso 1 1 calc R . .
C54 C 0.8504(9) -0.2300(11) 0.3783(2) 0.076(2) Uani 1 1 d . . .
H54 H 0.8231 -0.3436 0.3870 0.091 Uiso 1 1 calc R . .
C47 C 0.9609(9) 0.3164(12) 0.30280(19) 0.080(2) Uani 1 1 d . . .
H47 H 0.9927 0.4274 0.2936 0.097 Uiso 1 1 calc R . .
C60 C 0.9141(8) 0.3496(10) 0.50847(16) 0.0641(19) Uani 1 1 d . . .
H60 H 0.8570 0.2454 0.5149 0.077 Uiso 1 1 calc R . .
C55 C 0.8404(8) -0.1907(12) 0.34369(19) 0.072(2) Uani 1 1 d . . .
H55 H 0.8070 -0.2806 0.3284 0.086 Uiso 1 1 calc R . .
C59 C 1.0510(8) 0.5298(10) 0.46596(18) 0.0661(19) Uani 1 1 d . . .
H59 H 1.0892 0.5517 0.4431 0.079 Uiso 1 1 calc R . .
C53 C 0.9038(8) -0.0920(10) 0.40110(18) 0.070(2) Uani 1 1 d . . .
H53 H 0.9131 -0.1176 0.4251 0.084 Uiso 1 1 calc R . .
C49 C 0.8584(9) 0.0212(13) 0.29349(18) 0.077(2) Uani 1 1 d . . .
H49 H 0.8175 -0.0655 0.2782 0.092 Uiso 1 1 calc R . .
C48 C 0.8969(10) 0.1819(13) 0.28054(19) 0.087(3) Uani 1 1 d . . .
H48 H 0.8816 0.2063 0.2566 0.105 Uiso 1 1 calc R . .
C43 C 0.5006(8) 0.8721(10) 0.47268(16) 0.0603(18) Uani 1 1 d . . .
C40 C 0.4207(8) 0.5813(11) 0.38946(18) 0.0619(19) Uani 1 1 d . . .
C36 C 0.4290(8) 0.4802(12) 0.3283(2) 0.068(2) Uani 1 1 d . . .
C35 C 0.3995(7) 0.6216(10) 0.35333(18) 0.060(2) Uani 1 1 d . . .
C42 C 0.5069(8) 0.7287(10) 0.44577(17) 0.067(2) Uani 1 1 d . . .
H42 H 0.5880 0.6270 0.4498 0.080 Uiso 1 1 calc R . .
C34 C 0.3486(9) 0.7969(12) 0.34053(17) 0.072(2) Uani 1 1 d . . .
H34 H 0.3246 0.8918 0.3564 0.087 Uiso 1 1 calc R . .
C45 C 0.4008(9) 1.0401(10) 0.46969(19) 0.073(2) Uani 1 1 d . . .
H45 H 0.3337 1.0681 0.4494 0.088 Uiso 1 1 calc R . .
C41 C 0.4072(8) 0.7284(10) 0.41572(17) 0.070(2) Uani 1 1 d . . .
H41 H 0.3244 0.8284 0.4114 0.083 Uiso 1 1 calc R . .
C39 C 0.4672(8) 0.4017(11) 0.3994(2) 0.071(2) Uani 1 1 d . . .
H39 H 0.4804 0.3739 0.4233 0.085 Uiso 1 1 calc R . .
C37 C 0.4800(9) 0.3024(13) 0.3406(2) 0.080(2) Uani 1 1 d . . .
H37 H 0.5043 0.2094 0.3243 0.096 Uiso 1 1 calc R . .
C44 C 0.5997(8) 0.8334(10) 0.50336(19) 0.071(2) Uani 1 1 d . . .
H44 H 0.6671 0.7215 0.5058 0.085 Uiso 1 1 calc R . .
C31 C 0.4193(11) 0.5197(14) 0.2925(2) 0.088(3) Uani 1 1 d . . .
H31 H 0.4455 0.4269 0.2763 0.105 Uiso 1 1 calc R . .
C38 C 0.4947(9) 0.2627(12) 0.3752(2) 0.082(3) Uani 1 1 d . . .
H38 H 0.5230 0.1430 0.3827 0.099 Uiso 1 1 calc R . .
C33 C 0.3331(10) 0.8327(12) 0.30502(19) 0.080(2) Uani 1 1 d . . .
H33 H 0.2966 0.9502 0.2972 0.096 Uiso 1 1 calc R . .
C32 C 0.3718(11) 0.6936(14) 0.2807(2) 0.094(3) Uani 1 1 d . . .
H32 H 0.3653 0.7186 0.2567 0.113 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
C28 0.062(3) 0.056(5) 0.058(4) 0.004(4) 0.014(3) -0.001(3)
C20 0.058(3) 0.047(5) 0.071(4) 0.012(4) 0.005(3) 0.005(3)
C21 0.075(4) 0.054(6) 0.075(4) 0.020(4) -0.002(3) 0.009(3)
C25 0.065(3) 0.047(5) 0.074(4) 0.016(4) 0.012(3) 0.004(3)
C30 0.074(4) 0.062(6) 0.063(4) 0.011(4) 0.020(3) -0.011(3)
C5 0.064(3) 0.047(5) 0.074(4) 0.000(4) -0.002(3) 0.001(3)
C12 0.075(4) 0.067(6) 0.067(4) 0.029(4) 0.022(3) 0.025(3)
C27 0.069(3) 0.059(6) 0.067(4) 0.002(4) 0.017(3) -0.006(3)
C11 0.064(3) 0.080(6) 0.066(4) 0.028(4) 0.013(3) 0.017(3)
C4 0.077(4) 0.060(6) 0.068(4) 0.009(4) 0.002(3) 0.007(3)
C24 0.075(4) 0.068(6) 0.073(4) 0.016(4) 0.010(3) 0.005(3)
C13 0.070(4) 0.063(6) 0.069(4) 0.015(4) 0.020(3) 0.014(3)
C19 0.079(4) 0.060(6) 0.078(4) 0.006(5) 0.013(3) 0.005(3)
C10 0.074(4) 0.047(5) 0.068(4) 0.014(4) 0.019(3) 0.008(3)
C26 0.067(3) 0.054(5) 0.065(4) 0.010(4) 0.013(3) -0.001(3)
C22 0.080(4) 0.070(7) 0.093(5) 0.006(5) -0.010(4) 0.003(4)
C23 0.068(4) 0.069(6) 0.092(5) 0.024(5) 0.004(3) 0.007(3)
C15 0.068(4) 0.080(6) 0.065(4) 0.007(4) 0.012(3) 0.021(3)
C14 0.083(4) 0.056(5) 0.060(4) 0.007(4) 0.020(3) 0.013(3)
C29 0.081(4) 0.071(6) 0.064(4) 0.002(4) 0.018(3) -0.003(4)
C6 0.085(4) 0.053(6) 0.070(4) 0.005(4) 0.001(3) -0.006(3)
C9 0.080(4) 0.064(6) 0.086(5) 0.012(5) 0.022(4) 0.013(4)
C7 0.076(4) 0.052(6) 0.109(6) 0.023(5) -0.021(4) 0.008(3)
C18 0.082(5) 0.076(7) 0.084(5) 0.016(5) 0.018(4) -0.001(4)
C16 0.102(5) 0.079(7) 0.066(4) 0.003(5) -0.020(4) -0.001(4)
C3 0.100(5) 0.085(7) 0.058(4) 0.001(5) 0.013(4) 0.001(4)
C8 0.072(4) 0.078(7) 0.110(6) 0.005(6) 0.012(4) 0.018(4)
C17 0.091(5) 0.093(7) 0.065(4) 0.009(5) 0.009(4) 0.008(4)
C2 0.120(6) 0.089(7) 0.063(4) -0.004(5) 0.003(4) -0.008(5)
C1 0.102(5) 0.082(7) 0.077(5) 0.014(5) -0.020(4) 0.002(4)
C58 0.071(4) 0.049(5) 0.060(4) 0.016(4) 0.016(3) 0.011(3)
C52 0.059(3) 0.044(5) 0.065(4) 0.023(4) 0.008(3) 0.006(3)
C57 0.077(4) 0.044(5) 0.075(4) 0.014(4) 0.017(3) 0.001(3)
C50 0.065(4) 0.066(6) 0.077(4) 0.012(5) 0.015(3) 0.012(3)
C51 0.053(3) 0.053(6) 0.076(4) 0.013(4) 0.009(3) 0.007(3)
C56 0.062(3) 0.057(6) 0.075(4) 0.015(4) 0.005(3) 0.009(3)
C46 0.069(4) 0.075(7) 0.063(4) 0.010(4) 0.008(3) -0.003(3)
C54 0.082(4) 0.050(6) 0.095(5) 0.004(5) 0.025(4) -0.008(4)
C47 0.086(5) 0.081(7) 0.073(4) 0.029(5) 0.011(4) 0.002(4)
C60 0.076(4) 0.049(5) 0.066(4) 0.013(4) 0.017(3) -0.002(3)
C55 0.069(4) 0.065(6) 0.081(5) -0.002(5) 0.003(3) 0.000(3)
C59 0.077(4) 0.052(6) 0.066(4) 0.021(4) 0.016(3) 0.008(3)
C53 0.075(4) 0.059(6) 0.075(4) 0.022(4) 0.011(3) 0.007(4)
C49 0.078(4) 0.086(8) 0.063(4) 0.010(5) -0.003(3) 0.010(4)
C48 0.085(5) 0.108(9) 0.065(4) 0.013(6) 0.003(4) 0.019(5)
C43 0.059(3) 0.059(5) 0.059(3) 0.027(4) 0.016(3) 0.016(3)
C40 0.062(3) 0.052(6) 0.069(4) 0.015(5) 0.020(3) 0.011(3)
C36 0.059(3) 0.065(7) 0.081(5) -0.001(5) 0.014(3) -0.003(3)
C35 0.053(3) 0.053(6) 0.071(4) 0.005(5) 0.015(3) 0.005(3)
C42 0.063(3) 0.057(6) 0.076(4) 0.027(4) 0.019(3) 0.018(3)
C34 0.076(4) 0.080(7) 0.059(4) 0.007(5) -0.007(3) 0.011(4)
C45 0.070(4) 0.061(6) 0.084(4) 0.022(5) 0.006(3) 0.019(3)
C41 0.069(4) 0.064(6) 0.072(4) 0.023(4) 0.012(3) 0.018(3)
C39 0.075(4) 0.052(6) 0.083(5) 0.030(5) 0.010(3) 0.007(3)
C37 0.078(4) 0.069(7) 0.092(5) 0.001(6) 0.016(4) 0.003(4)
C44 0.074(4) 0.049(5) 0.084(4) 0.019(5) 0.007(3) 0.027(3)
C31 0.098(5) 0.087(8) 0.079(5) -0.013(6) 0.015(4) -0.008(5)
C38 0.080(4) 0.047(6) 0.118(7) 0.002(6) 0.021(5) 0.004(4)
C33 0.091(5) 0.078(7) 0.069(4) 0.015(5) -0.005(4) 0.000(4)
C32 0.097(5) 0.117(9) 0.067(5) -0.008(6) 0.007(4) -0.006(5)

_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
C28 C30 1.386(8) . ?
C28 C27 1.482(8) . ?
C28 C29 1.378(8) . ?
C20 C21 1.437(8) . ?
C20 C25 1.445(8) . ?
C20 C19 1.390(8) . ?
C21 C22 1.419(9) . ?
C21 C16 1.430(9) . ?
C25 C24 1.356(8) . ?
C25 C26 1.484(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.389(9) 2_665 ?
C5 C4 1.422(8) . ?
C5 C10 1.434(8) . ?
C5 C6 1.406(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.322(8) . ?
C12 C13 1.484(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.319(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.479(9) . ?
C4 H4 0.9300 . ?
C4 C3 1.349(8) . ?
C24 H24 0.9300 . ?
C24 C23 1.391(9) . ?
C13 C15 1.385(7) . ?
C13 C14 1.373(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.367(9) . ?
C10 C9 1.374(8) . ?
C26 H26 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.370(9) . ?
C23 H23 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.388(9) 2_575 ?
C14 C15 1.388(9) 2_575 ?
C14 H14 0.9300 . ?
C29 C30 1.389(9) 2_665 ?
C29 H29 0.9300 . ?
C6 C7 1.428(9) . ?
C6 C1 1.428(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.420(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.349(9) . ?
C18 H18 0.9300 . ?
C18 C17 1.376(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.328(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.389(10) . ?
C8 H8 0.9300 . ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.353(10) . ?
C1 H1 0.9300 . ?
C58 C57 1.442(8) . ?
C58 C60 1.394(8) . ?
C58 C59 1.402(9) . ?
C52 C51 1.421(9) . ?
C52 C56 1.469(8) . ?
C52 C53 1.362(9) . ?
C57 H57 0.9300 . ?
C57 C56 1.343(7) . ?
C50 C51 1.431(9) . ?
C50 C55 1.371(11) . ?
C50 C49 1.429(9) . ?
C51 C46 1.397(10) . ?
C56 H56 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.355(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.347(10) . ?
C54 C53 1.414(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.412(10) . ?
C60 H60 0.9300 . ?
C60 C59 1.356(8) 2_766 ?
C55 H55 0.9300 . ?
C59 C60 1.356(8) 2_766 ?
C59 H59 0.9300 . ?
C53 H53 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.325(11) . ?
C48 H48 0.9300 . ?
C43 C42 1.470(9) . ?
C43 C45 1.389(9) . ?
C43 C44 1.391(8) . ?
C40 C35 1.409(9) . ?
C40 C41 1.472(9) . ?
C40 C39 1.386(10) . ?
C36 C35 1.417(8) . ?
C36 C37 1.407(13) . ?
C36 C31 1.391(11) . ?
C35 C34 1.396(11) . ?
C42 H42 0.9300 . ?
C42 C41 1.357(9) . ?
C34 H34 0.9300 . ?
C34 C33 1.376(9) . ?
C45 H45 0.9300 . ?
C45 C44 1.386(8) 2_676 ?
C41 H41 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.382(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.348(11) . ?
C44 C45 1.386(8) 2_676 ?
C44 H44 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.369(12) . ?
C38 H38 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.394(9) . ?
C32 H32 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
C28 C30 H30 119.4 . . ?
C28 C30 C29 121.3(5) . 2_665 ?
C28 C27 H27 117.0 . . ?
C28 C29 C30 121.4(6) . 2_665 ?
C28 C29 H29 119.3 . . ?
C20 C25 C26 118.4(5) . . ?
C20 C19 H19 118.9 . . ?
C21 C20 C25 117.0(6) . . ?
C21 C22 H22 119.8 . . ?
C21 C16 H16 119.0 . . ?
C25 C24 H24 118.9 . . ?
C25 C24 C23 122.3(6) . . ?
C25 C26 H26 118.4 . . ?
C30 C28 C27 119.2(6) . . ?
C30 C29 H29 119.3 2_665 . ?
C5 C4 H4 119.0 . . ?
C5 C10 C11 120.2(5) . . ?
C5 C6 C7 119.6(6) . . ?
C5 C6 C1 119.5(6) . . ?
C12 C11 H11 118.4 . . ?
C12 C11 C10 123.2(6) . . ?
C27 C26 C25 123.2(6) . . ?
C27 C26 H26 118.4 . . ?
C11 C12 H12 117.3 . . ?
C11 C12 C13 125.4(6) . . ?
C4 C5 C10 123.7(6) . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.2(7) . . ?
C24 C25 C20 120.1(6) . . ?
C24 C25 C26 121.5(6) . . ?
C24 C23 H23 120.0 . . ?
C13 C12 H12 117.3 . . ?
C13 C15 H15 119.8 . . ?
C13 C15 C14 120.4(6) . 2_575 ?
C13 C14 C15 121.7(6) . 2_575 ?
C13 C14 H14 119.2 . . ?
C19 C20 C21 117.2(6) . . ?
C19 C20 C25 125.5(6) . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.5(7) . . ?
C10 C11 H11 118.4 . . ?
C10 C9 H9 119.2 . . ?
C10 C9 C8 121.5(7) . . ?
C26 C27 C28 126.0(6) . . ?
C26 C27 H27 117.0 . . ?
C22 C21 C20 119.8(6) . . ?
C22 C21 C16 122.3(7) . . ?
C22 C23 C24 120.1(7) . . ?
C22 C23 H23 120.0 . . ?
C23 C24 H24 118.9 . . ?
C23 C22 C21 120.3(7) . . ?
C23 C22 H22 119.8 . . ?
C15 C13 C12 117.5(5) . . ?
C15 C14 H14 119.2 2_575 . ?
C14 C13 C12 124.6(6) . . ?
C14 C13 C15 117.9(7) . . ?
C14 C15 H15 119.8 2_575 . ?
C29 C28 C30 117.3(6) . . ?
C29 C28 C27 123.4(6) . . ?
C29 C30 H30 119.4 2_665 . ?
C6 C5 C4 117.3(6) . . ?
C6 C5 C10 119.0(6) . . ?
C6 C7 H7 119.6 . . ?
C6 C1 H1 120.0 . . ?
C9 C10 C5 119.1(7) . . ?
C9 C10 C11 120.6(6) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 C9 119.8(6) . . ?
C7 C8 H8 120.1 . . ?
C18 C19 C20 122.3(7) . . ?
C18 C19 H19 118.9 . . ?
C18 C17 H17 119.9 . . ?
C16 C21 C20 117.8(6) . . ?
C16 C17 C18 120.3(7) . . ?
C16 C17 H17 119.9 . . ?
C3 C4 C5 122.0(7) . . ?
C3 C4 H4 119.0 . . ?
C3 C2 H2 119.5 . . ?
C8 C9 H9 119.2 . . ?
C8 C7 C6 120.8(7) . . ?
C8 C7 H7 119.6 . . ?
C17 C18 H18 119.7 . . ?
C17 C16 C21 121.9(7) . . ?
C17 C16 H16 119.0 . . ?
C2 C3 H3 119.9 . . ?
C2 C1 C6 120.0(8) . . ?
C2 C1 H1 120.0 . . ?
C1 C6 C7 120.8(8) . . ?
C1 C2 C3 120.9(7) . . ?
C1 C2 H2 119.5 . . ?
C58 C57 H57 115.8 . . ?
C58 C60 H60 118.2 . . ?
C58 C59 H59 119.1 . . ?
C52 C51 C50 117.8(7) . . ?
C52 C56 H56 117.2 . . ?
C52 C53 C54 122.9(7) . . ?
C52 C53 H53 118.5 . . ?
C57 C56 C52 125.7(6) . . ?
C57 C56 H56 117.2 . . ?
C50 C55 H55 118.5 . . ?
C50 C49 H49 118.8 . . ?
C51 C52 C56 120.1(7) . . ?
C51 C46 H46 118.7 . . ?
C56 C57 C58 128.3(7) . . ?
C56 C57 H57 115.8 . . ?
C46 C51 C52 123.9(7) . . ?
C46 C51 C50 118.3(7) . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.1(8) . . ?
C54 C55 C50 122.9(7) . . ?
C54 C55 H55 118.5 . . ?
C54 C53 H53 118.5 . . ?
C47 C46 C51 122.6(8) . . ?
C47 C46 H46 118.7 . . ?
C47 C48 H48 119.8 . . ?
C60 C58 C57 120.6(7) . . ?
C60 C58 C59 114.5(6) . . ?
C60 C59 C58 121.8(6) 2_766 . ?
C60 C59 H59 119.1 2_766 . ?
C55 C50 C51 119.9(7) . . ?
C55 C50 C49 123.1(8) . . ?
C55 C54 H54 121.2 . . ?
C55 C54 C53 117.5(8) . . ?
C59 C58 C57 124.7(6) . . ?
C59 C60 C58 123.7(7) 2_766 . ?
C59 C60 H60 118.2 2_766 . ?
C53 C52 C51 118.9(7) . . ?
C53 C52 C56 121.0(6) . . ?
C53 C54 H54 121.2 . . ?
C49 C50 C51 117.0(8) . . ?
C49 C48 C47 120.4(7) . . ?
C49 C48 H48 119.8 . . ?
C48 C47 H47 120.5 . . ?
C48 C49 C50 122.5(8) . . ?
C48 C49 H49 118.8 . . ?
C43 C42 H42 116.5 . . ?
C43 C45 H45 119.6 . . ?
C43 C44 H44 119.6 . . ?
C40 C35 C36 119.7(7) . . ?
C40 C41 H41 117.6 . . ?
C40 C39 H39 118.9 . . ?
C36 C37 H37 119.0 . . ?
C36 C31 H31 119.6 . . ?
C35 C40 C41 120.6(7) . . ?
C35 C34 H34 119.2 . . ?
C42 C41 C40 124.7(6) . . ?
C42 C41 H41 117.6 . . ?
C34 C35 C40 123.0(6) . . ?
C34 C35 C36 117.3(7) . . ?
C34 C33 H33 119.9 . . ?
C34 C33 C32 120.3(8) . . ?
C45 C43 C42 124.5(7) . . ?
C45 C43 C44 118.5(7) . . ?
C45 C44 C43 120.7(6) 2_676 . ?
C45 C44 H44 119.6 2_676 . ?
C41 C42 C43 127.1(6) . . ?
C41 C42 H42 116.5 . . ?
C39 C40 C35 118.4(6) . . ?
C39 C40 C41 120.8(7) . . ?
C39 C38 H38 120.3 . . ?
C37 C36 C35 118.3(7) . . ?
C37 C38 C39 119.3(9) . . ?
C37 C38 H38 120.3 . . ?
C44 C43 C42 116.9(6) . . ?
C44 C45 C43 120.7(7) 2_676 . ?
C44 C45 H45 119.6 2_676 . ?
C31 C36 C35 120.3(8) . . ?
C31 C36 C37 121.2(7) . . ?
C31 C32 C33 119.5(8) . . ?
C31 C32 H32 120.3 . . ?
C38 C39 C40 122.2(7) . . ?
C38 C39 H39 118.9 . . ?
C38 C37 C36 122.0(8) . . ?
C38 C37 H37 119.0 . . ?
C33 C34 C35 121.6(7) . . ?
C33 C34 H34 119.2 . . ?
C33 C32 H32 120.3 . . ?
C32 C31 C36 120.9(8) . . ?
C32 C31 H31 119.6 . . ?
C32 C33 H33 119.9 . . ?

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
C28 C27 C26 C25 180.0(5) . . . . ?
C20 C21 C22 C23 1.8(12) . . . . ?
C20 C21 C16 C17 0.3(13) . . . . ?
C20 C25 C24 C23 -5.7(12) . . . . ?
C20 C25 C26 C27 150.9(7) . . . . ?
C20 C19 C18 C17 1.1(13) . . . . ?
C21 C20 C25 C24 6.9(11) . . . . ?
C21 C20 C25 C26 -174.5(6) . . . . ?
C21 C20 C19 C18 -1.3(12) . . . . ?
C21 C22 C23 C24 -0.3(13) . . . . ?
C21 C16 C17 C18 -0.5(14) . . . . ?
C25 C20 C21 C22 -5.0(11) . . . . ?
C25 C20 C21 C16 175.2(7) . . . . ?
C25 C20 C19 C18 -175.4(8) . . . . ?
C25 C24 C23 C22 2.3(13) . . . . ?
C30 C28 C27 C26 -166.9(7) . . . . ?
C30 C28 C29 C30 0.8(12) . . . 2_665 ?
C5 C4 C3 C2 0.4(13) . . . . ?
C5 C10 C9 C8 2.3(12) . . . . ?
C5 C6 C7 C8 1.6(13) . . . . ?
C5 C6 C1 C2 -3.9(13) . . . . ?
C12 C11 C10 C5 -146.6(7) . . . . ?
C12 C11 C10 C9 31.0(11) . . . . ?
C12 C13 C15 C14 -179.4(7) . . . 2_575 ?
C12 C13 C14 C15 179.4(7) . . . 2_575 ?
C27 C28 C30 C29 178.4(6) . . . 2_665 ?
C27 C28 C29 C30 -178.4(6) . . . 2_665 ?
C11 C12 C13 C15 173.3(7) . . . . ?
C11 C12 C13 C14 -5.8(12) . . . . ?
C11 C10 C9 C8 -175.3(7) . . . . ?
C4 C5 C10 C11 -5.0(11) . . . . ?
C4 C5 C10 C9 177.3(7) . . . . ?
C4 C5 C6 C7 -179.2(7) . . . . ?
C4 C5 C6 C1 3.1(11) . . . . ?
C4 C3 C2 C1 -1.2(14) . . . . ?
C24 C25 C26 C27 -30.6(11) . . . . ?
C13 C12 C11 C10 178.6(7) . . . . ?
C19 C20 C21 C22 -179.6(7) . . . . ?
C19 C20 C21 C16 0.6(11) . . . . ?
C19 C20 C25 C24 -179.0(7) . . . . ?
C19 C20 C25 C26 -0.4(11) . . . . ?
C19 C18 C17 C16 -0.1(14) . . . . ?
C10 C5 C4 C3 178.4(7) . . . . ?
C10 C5 C6 C7 0.9(11) . . . . ?
C10 C5 C6 C1 -176.8(7) . . . . ?
C10 C9 C8 C7 0.2(13) . . . . ?
C26 C25 C24 C23 175.8(7) . . . . ?
C22 C21 C16 C17 -179.5(8) . . . . ?
C15 C13 C14 C15 0.3(12) . . . 2_575 ?
C14 C13 C15 C14 -0.3(12) . . . 2_575 ?
C29 C28 C30 C29 -0.8(12) . . . 2_665 ?
C29 C28 C27 C26 12.3(11) . . . . ?
C6 C5 C4 C3 -1.4(12) . . . . ?
C6 C5 C10 C11 174.9(7) . . . . ?
C6 C5 C10 C9 -2.8(11) . . . . ?
C6 C7 C8 C9 -2.2(13) . . . . ?
C7 C6 C1 C2 178.4(8) . . . . ?
C16 C21 C22 C23 -178.4(8) . . . . ?
C3 C2 C1 C6 2.9(14) . . . . ?
C1 C6 C7 C8 179.3(8) . . . . ?
C58 C57 C56 C52 179.7(6) . . . . ?
C52 C51 C46 C47 -177.1(6) . . . . ?
C57 C58 C60 C59 178.4(6) . . . 2_766 ?
C57 C58 C59 C60 -178.2(6) . . . 2_766 ?
C50 C51 C46 C47 -0.3(10) . . . . ?
C50 C49 C48 C47 0.6(11) . . . . ?
C51 C52 C56 C57 149.2(7) . . . . ?
C51 C52 C53 C54 -2.6(9) . . . . ?
C51 C50 C55 C54 2.5(10) . . . . ?
C51 C50 C49 C48 1.6(10) . . . . ?
C51 C46 C47 C48 2.5(10) . . . . ?
C56 C52 C51 C50 -174.2(5) . . . . ?
C56 C52 C51 C46 2.7(9) . . . . ?
C56 C52 C53 C54 175.7(6) . . . . ?
C46 C47 C48 C49 -2.6(11) . . . . ?
C60 C58 C57 C56 -166.6(7) . . . . ?
C60 C58 C59 C60 -2.4(11) . . . 2_766 ?
C55 C50 C51 C52 -4.0(9) . . . . ?
C55 C50 C51 C46 178.9(5) . . . . ?
C55 C50 C49 C48 -179.1(7) . . . . ?
C55 C54 C53 C52 0.9(10) . . . . ?
C59 C58 C57 C56 9.0(11) . . . . ?
C59 C58 C60 C59 2.4(11) . . . 2_766 ?
C53 C52 C51 C50 4.1(8) . . . . ?
C53 C52 C51 C46 -179.0(6) . . . . ?
C53 C52 C56 C57 -29.1(10) . . . . ?
C53 C54 C55 C50 -0.8(10) . . . . ?
C49 C50 C51 C52 175.4(5) . . . . ?
C49 C50 C51 C46 -1.7(8) . . . . ?
C49 C50 C55 C54 -176.9(7) . . . . ?
C43 C42 C41 C40 179.3(5) . . . . ?
C40 C35 C34 C33 178.5(6) . . . . ?
C40 C39 C38 C37 1.5(10) . . . . ?
C36 C35 C34 C33 -2.0(10) . . . . ?
C36 C37 C38 C39 -3.0(11) . . . . ?
C36 C31 C32 C33 0.2(12) . . . . ?
C35 C40 C41 C42 -145.1(7) . . . . ?
C35 C40 C39 C38 0.6(9) . . . . ?
C35 C36 C37 C38 2.4(10) . . . . ?
C35 C36 C31 C32 -3.5(11) . . . . ?
C35 C34 C33 C32 -1.3(11) . . . . ?
C42 C43 C45 C44 178.9(5) . . . 2_676 ?
C42 C43 C44 C45 -179.0(5) . . . 2_676 ?
C34 C33 C32 C31 2.2(11) . . . . ?
C45 C43 C42 C41 -6.2(10) . . . . ?
C45 C43 C44 C45 -0.1(11) . . . 2_676 ?
C41 C40 C35 C36 174.4(5) . . . . ?
C41 C40 C35 C34 -6.1(9) . . . . ?
C41 C40 C39 C38 -175.0(6) . . . . ?
C39 C40 C35 C36 -1.1(9) . . . . ?
C39 C40 C35 C34 178.4(6) . . . . ?
C39 C40 C41 C42 30.3(9) . . . . ?
C37 C36 C35 C40 -0.3(9) . . . . ?
C37 C36 C35 C34 -179.9(6) . . . . ?
C37 C36 C31 C32 -179.2(7) . . . . ?
C44 C43 C42 C41 172.7(7) . . . . ?
C44 C43 C45 C44 0.1(11) . . . 2_676 ?
C31 C36 C35 C40 -176.1(6) . . . . ?
C31 C36 C35 C34 4.3(9) . . . . ?
C31 C36 C37 C38 178.2(7) . . . . ?