# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Ken-Tsung Wong'
_publ_contact_author_address     
;
Department of Chemistry
National Taiwan University
1, Sec. 4, Roosevelt Rd.
Taipei
106
TAIWAN
;

_publ_contact_author_email       KENWONG@NTU.EDU.TW

_publ_section_title              
;
An Unprecedented Ambipolar Charge Transport Material
Exhibiting Balanced Electron and Hole Mobilities
;
loop_
_publ_author_name
'Ken-Tsung Wong.'
'Wei-Jiun Chen.'
'Wen-Yi Hung.'
'Yuan-Li Liao.'
;
Chi-Yen Lin
;

data_ic12257
_database_code_depnum_ccdc_archive 'CCDC 630057'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46.50 H45 Cl O'
_chemical_formula_weight         655.28

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'
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   C2/c

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

_cell_length_a                   21.5203(6)
_cell_length_b                   10.2141(3)
_cell_length_c                   16.7850(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0440(10)
_cell_angle_gamma                90.00
_cell_volume                     3653.22(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    23776
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1396
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11051
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         27.47
_reflns_number_total             4140
_reflns_number_gt                2317
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius BV)'
_computing_cell_refinement       'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.0759P)^2^+2.8672P] 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     SHELXL
_refine_ls_extinction_coef       0.0055(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4140
_refine_ls_number_parameters     269
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1965
_refine_ls_wR_factor_gt          0.1600
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002

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 -0.02996(12) -0.3783(2) -0.27647(14) 0.0527(6) Uani 1 1 d . . .
C2 C -0.06838(14) -0.4794(3) -0.30997(17) 0.0673(8) Uani 1 1 d . . .
H2A H -0.0571 -0.5661 -0.2989 0.081 Uiso 1 1 calc R . .
C3 C -0.12296(14) -0.4507(3) -0.35929(18) 0.0731(8) Uani 1 1 d . . .
H3A H -0.1488 -0.5182 -0.3815 0.088 Uiso 1 1 calc R . .
C4 C -0.13994(14) -0.3219(3) -0.37626(18) 0.0708(8) Uani 1 1 d . . .
H4A H -0.1770 -0.3037 -0.4100 0.085 Uiso 1 1 calc R . .
C5 C -0.10241(12) -0.2198(3) -0.34372(16) 0.0607(7) Uani 1 1 d . . .
H5A H -0.1139 -0.1334 -0.3555 0.073 Uiso 1 1 calc R . .
C6 C -0.04780(11) -0.2483(2) -0.29357(14) 0.0477(6) Uani 1 1 d . . .
C7 C 0.0000 -0.1534(3) -0.2500 0.0460(8) Uani 1 2 d S . .
C8 C -0.02832(11) -0.0580(2) -0.19454(14) 0.0467(6) Uani 1 1 d . . .
C9 C -0.01813(11) 0.0712(2) -0.21589(14) 0.0514(6) Uani 1 1 d . . .
C10 C -0.04101(13) 0.1729(2) -0.17376(17) 0.0615(7) Uani 1 1 d . . .
H10A H -0.0334 0.2595 -0.1866 0.074 Uiso 1 1 calc R . .
C11 C -0.07536(13) 0.1436(3) -0.11233(16) 0.0613(7) Uani 1 1 d . A .
H11A H -0.0914 0.2117 -0.0845 0.074 Uiso 1 1 calc R . .
C12 C -0.08662(12) 0.0148(2) -0.09108(14) 0.0528(6) Uani 1 1 d . . .
C13 C -0.06183(11) -0.0868(2) -0.13267(14) 0.0514(6) Uani 1 1 d . A .
H13A H -0.0680 -0.1735 -0.1186 0.062 Uiso 1 1 calc R . .
C14 C -0.12624(12) -0.0136(2) -0.02728(14) 0.0534(6) Uani 1 1 d . A 1
C15 C -0.18329(13) 0.0493(3) -0.02703(15) 0.0638(7) Uani 1 1 d . A 1
H15A H -0.1962 0.1117 -0.0662 0.077 Uiso 1 1 calc R A 1
C16 C -0.22141(13) 0.0207(3) 0.03053(16) 0.0686(8) Uani 1 1 d . A 1
H16A H -0.2597 0.0637 0.0286 0.082 Uiso 1 1 calc R A 1
C17 C -0.20446(14) -0.0697(3) 0.09078(15) 0.0625(7) Uani 1 1 d . A 1
C18 C -0.14701(15) -0.1318(3) 0.09033(17) 0.0700(8) Uani 1 1 d . A 1
H18A H -0.1339 -0.1935 0.1299 0.084 Uiso 1 1 calc R A 1
C19 C -0.10869(14) -0.1045(3) 0.03266(16) 0.0634(7) Uani 1 1 d . A 1
H19A H -0.0706 -0.1479 0.0343 0.076 Uiso 1 1 calc R A 1
C20 C -0.24661(16) -0.1006(4) 0.15456(18) 0.0817(9) Uani 0.40 1 d PU A 1
C21 C -0.2614(7) -0.2469(14) 0.1521(9) 0.122(3) Uani 0.40 1 d PU A 1
H21A H -0.2229 -0.2958 0.1600 0.183 Uiso 0.40 1 calc PR A 1
H21B H -0.2846 -0.2689 0.1008 0.183 Uiso 0.40 1 calc PR A 1
H21C H -0.2859 -0.2680 0.1940 0.183 Uiso 0.40 1 calc PR A 1
C22 C -0.3142(5) -0.0355(14) 0.1334(7) 0.115(3) Uani 0.40 1 d PU A 1
H22A H -0.3310 -0.0558 0.0788 0.172 Uiso 0.40 1 calc PR A 1
H22B H -0.3107 0.0577 0.1397 0.172 Uiso 0.40 1 calc PR A 1
H22C H -0.3417 -0.0692 0.1689 0.172 Uiso 0.40 1 calc PR A 1
C23 C -0.2193(6) -0.0483(14) 0.2322(6) 0.107(3) Uani 0.40 1 d PU A 1
H23A H -0.2324 0.0410 0.2366 0.161 Uiso 0.40 1 calc PR A 1
H23B H -0.1744 -0.0519 0.2367 0.161 Uiso 0.40 1 calc PR A 1
H23C H -0.2332 -0.0993 0.2744 0.161 Uiso 0.40 1 calc PR A 1
C20' C -0.24661(16) -0.1006(4) 0.15456(18) 0.0817(9) Uani 0.60 1 d PU B 2
C21' C -0.2907(4) -0.2050(10) 0.1255(5) 0.117(3) Uani 0.60 1 d PU B 2
H21D H -0.3194 -0.1736 0.0806 0.175 Uiso 0.60 1 calc PR B 2
H21E H -0.3137 -0.2312 0.1679 0.175 Uiso 0.60 1 calc PR B 2
H21F H -0.2680 -0.2787 0.1090 0.175 Uiso 0.60 1 calc PR B 2
C22' C -0.2809(5) 0.0221(8) 0.1745(5) 0.133(2) Uani 0.60 1 d PU B 2
H22D H -0.3049 0.0560 0.1264 0.199 Uiso 0.60 1 calc PR B 2
H22E H -0.2510 0.0866 0.1969 0.199 Uiso 0.60 1 calc PR B 2
H22F H -0.3086 0.0014 0.2129 0.199 Uiso 0.60 1 calc PR B 2
C23' C -0.2055(4) -0.1467(11) 0.2342(4) 0.127(2) Uani 0.60 1 d PU B 2
H23D H -0.1857 -0.2285 0.2249 0.191 Uiso 0.60 1 calc PR B 2
H23E H -0.2316 -0.1577 0.2756 0.191 Uiso 0.60 1 calc PR B 2
H23F H -0.1739 -0.0822 0.2508 0.191 Uiso 0.60 1 calc PR B 2
Cl1 Cl 0.44197(17) 0.0154(5) -0.0643(2) 0.1553(11) Uani 0.50 1 d PDU C 3
C24 C 0.4986(16) 0.076(5) 0.001(3) 0.145(9) Uani 0.25 1 d PDU D 3
H24A H 0.4772 0.1243 0.0385 0.174 Uiso 0.25 1 d PR D 3
H24B H 0.5201 0.1400 -0.0265 0.174 Uiso 0.25 1 d PR D 3
O1 O 0.4657(6) 0.1051(8) -0.0167(6) 0.143(3) Uani 0.50 1 d PDU . 4
H1 H 0.4381 0.0707 0.0052 0.214 Uiso 0.50 1 calc PR . 4
C25 C 0.5224(8) 0.061(3) 0.0178(19) 0.192(7) Uani 0.50 1 d PDU . 4
H25B H 0.5264 -0.0339 0.0114 0.230 Uiso 0.50 1 d PR . 4
H25A H 0.5291 0.0909 0.0685 0.230 Uiso 0.50 1 d PR . 4
H25C H 0.5510 0.1044 -0.0146 0.230 Uiso 0.50 1 d PR . 4

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 0.0594(15) 0.0476(14) 0.0523(14) 0.0000(11) 0.0115(11) -0.0025(11)
C2 0.080(2) 0.0467(15) 0.0736(18) -0.0015(13) 0.0046(16) -0.0091(14)
C3 0.073(2) 0.0673(19) 0.0757(19) -0.0038(16) -0.0002(16) -0.0180(15)
C4 0.0648(18) 0.072(2) 0.0713(18) 0.0000(15) -0.0039(15) -0.0073(15)
C5 0.0616(16) 0.0563(16) 0.0627(16) 0.0031(13) 0.0034(13) 0.0007(13)
C6 0.0518(14) 0.0473(14) 0.0458(12) -0.0012(10) 0.0125(11) -0.0026(10)
C7 0.0516(19) 0.0424(17) 0.0450(17) 0.000 0.0100(15) 0.000
C8 0.0481(13) 0.0447(13) 0.0472(12) -0.0014(10) 0.0061(10) 0.0008(10)
C9 0.0543(14) 0.0476(14) 0.0535(14) -0.0002(11) 0.0123(11) -0.0006(11)
C10 0.0741(18) 0.0426(14) 0.0722(17) -0.0023(12) 0.0253(15) 0.0000(12)
C11 0.0716(18) 0.0518(15) 0.0648(16) -0.0085(13) 0.0247(14) 0.0032(13)
C12 0.0536(15) 0.0562(15) 0.0491(13) -0.0025(11) 0.0092(11) -0.0004(12)
C13 0.0565(15) 0.0481(14) 0.0509(13) 0.0025(11) 0.0118(12) 0.0003(11)
C14 0.0565(15) 0.0583(15) 0.0469(13) -0.0071(12) 0.0123(11) -0.0031(12)
C15 0.0612(17) 0.0811(19) 0.0501(14) 0.0034(14) 0.0106(13) 0.0074(15)
C16 0.0550(16) 0.095(2) 0.0581(16) -0.0046(16) 0.0146(13) 0.0020(15)
C17 0.0681(18) 0.0717(18) 0.0503(15) -0.0120(14) 0.0168(13) -0.0160(15)
C18 0.089(2) 0.0664(18) 0.0572(16) 0.0027(14) 0.0204(15) -0.0004(16)
C19 0.0682(18) 0.0660(17) 0.0575(16) 0.0023(13) 0.0148(14) 0.0090(14)
C20 0.085(2) 0.102(2) 0.0644(17) -0.0102(16) 0.0323(16) -0.0265(17)
C21 0.127(7) 0.130(6) 0.121(7) 0.004(6) 0.057(6) -0.046(5)
C22 0.084(5) 0.174(7) 0.096(6) 0.008(6) 0.047(4) -0.009(5)
C23 0.106(6) 0.165(7) 0.059(4) -0.029(5) 0.043(4) -0.029(6)
C20' 0.085(2) 0.102(2) 0.0644(17) -0.0102(16) 0.0323(16) -0.0265(17)
C21' 0.102(5) 0.147(6) 0.106(5) -0.010(5) 0.029(4) -0.059(5)
C22' 0.156(6) 0.143(5) 0.120(5) -0.026(4) 0.091(4) -0.011(4)
C23' 0.118(5) 0.204(7) 0.065(3) 0.018(5) 0.033(3) -0.035(5)
Cl1 0.142(3) 0.161(3) 0.166(3) 0.025(3) 0.032(2) 0.005(2)
C24 0.079(19) 0.163(19) 0.181(19) 0.025(17) -0.026(17) 0.040(17)
O1 0.177(9) 0.103(5) 0.140(6) 0.039(5) -0.008(7) 0.043(6)
C25 0.116(14) 0.198(17) 0.27(2) -0.005(16) 0.041(14) 0.025(14)

_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 1.392(4) . ?
C1 C6 1.401(3) . ?
C1 C1 1.460(5) 2_554 ?
C2 C3 1.371(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.377(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.524(3) . ?
C7 C6 1.524(3) 2_554 ?
C7 C8 1.531(3) 2_554 ?
C7 C8 1.531(3) . ?
C8 C13 1.377(3) . ?
C8 C9 1.393(3) . ?
C9 C10 1.385(3) . ?
C9 C9 1.473(5) 2_554 ?
C10 C11 1.383(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.393(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.398(3) . ?
C12 C14 1.488(3) . ?
C13 H13A 0.9300 . ?
C14 C19 1.382(4) . ?
C14 C15 1.386(4) . ?
C15 C16 1.383(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.380(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.391(4) . ?
C17 C20 1.530(4) . ?
C18 C19 1.385(4) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C23 1.454(11) . ?
C20 C21 1.528(14) . ?
C20 C22 1.594(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9599 . ?
C24 H25B 1.2724 . ?
C24 H25A 1.2300 . ?
C24 H25C 1.2295 . ?
O1 C25 1.353(14) . ?
O1 C25 1.72(3) 5_655 ?
O1 H24A 0.9460 . ?
O1 H24B 1.2565 . ?
O1 H1 0.8200 . ?
C25 C25 1.64(6) 5_655 ?
C25 O1 1.72(3) 5_655 ?
C25 H24A 1.2567 . ?
C25 H24B 1.0927 . ?
C25 H25B 0.9816 . ?
C25 H25A 0.8973 . ?
C25 H25C 0.9810 . ?

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 119.4(2) . . ?
C2 C1 C1 132.06(16) . 2_554 ?
C6 C1 C1 108.55(15) . 2_554 ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 C7 128.3(2) . . ?
C1 C6 C7 110.9(2) . . ?
C6 C7 C6 101.0(3) 2_554 . ?
C6 C7 C8 113.39(12) 2_554 2_554 ?
C6 C7 C8 114.33(12) . 2_554 ?
C6 C7 C8 114.34(12) 2_554 . ?
C6 C7 C8 113.38(12) . . ?
C8 C7 C8 101.0(2) 2_554 . ?
C13 C8 C9 121.0(2) . . ?
C13 C8 C7 128.2(2) . . ?
C9 C8 C7 110.8(2) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 C9 131.42(15) . 2_554 ?
C8 C9 C9 108.63(13) . 2_554 ?
C11 C10 C9 118.9(2) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C10 C11 C12 121.7(2) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C13 118.8(2) . . ?
C11 C12 C14 120.4(2) . . ?
C13 C12 C14 120.8(2) . . ?
C8 C13 C12 119.7(2) . . ?
C8 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C19 C14 C15 117.4(2) . . ?
C19 C14 C12 122.0(2) . . ?
C15 C14 C12 120.6(2) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
C16 C17 C18 116.4(2) . . ?
C16 C17 C20 121.9(3) . . ?
C18 C17 C20 121.6(3) . . ?
C19 C18 C17 121.9(3) . . ?
C19 C18 H18A 119.0 . . ?
C17 C18 H18A 119.0 . . ?
C14 C19 C18 121.0(3) . . ?
C14 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C23 C20 C21 116.1(8) . . ?
C23 C20 C17 110.3(5) . . ?
C21 C20 C17 108.9(6) . . ?
C23 C20 C22 106.8(7) . . ?
C21 C20 C22 102.8(8) . . ?
C17 C20 C22 111.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
H24A C24 H24B 105.9 . . ?
H24A C24 H25B 128.8 . . ?
H24B C24 H25B 114.6 . . ?
H24A C24 H25A 65.6 . . ?
H24B C24 H25A 97.6 . . ?
H25B C24 H25A 79.0 . . ?
H24A C24 H25C 124.0 . . ?
H24B C24 H25C 38.1 . . ?
H25B C24 H25C 79.0 . . ?
H25A C24 H25C 77.6 . . ?
C25 O1 C25 63.2(19) . 5_655 ?
C25 O1 H24A 63.4 . . ?
C25 O1 H24A 101.3 5_655 . ?
C25 O1 H24B 49.3 . . ?
C25 O1 H24B 97.9 5_655 . ?
H24A O1 H24B 87.0 . . ?
C25 O1 H1 109.5 . . ?
C25 O1 H1 72.5 5_655 . ?
H24A O1 H1 76.0 . . ?
H24B O1 H1 158.0 . . ?
O1 C25 C25 69.3(12) . 5_655 ?
O1 C25 O1 116.8(19) . 5_655 ?
C25 C25 O1 47.5(15) 5_655 5_655 ?
O1 C25 H24A 42.3 . . ?
C25 C25 H24A 93.0 5_655 . ?
O1 C25 H24A 129.3 5_655 . ?
O1 C25 H24B 60.7 . . ?
C25 C25 H24B 110.2 5_655 . ?
O1 C25 H24B 135.6 5_655 . ?
H24A C25 H24B 81.1 . . ?
O1 C25 H25B 111.6 . . ?
C25 C25 H25B 42.5 5_655 . ?
O1 C25 H25B 6.2 5_655 . ?
H24A C25 H25B 128.3 . . ?
H24B C25 H25B 130.7 . . ?
O1 C25 H25A 107.9 . . ?
C25 C25 H25A 127.7 5_655 . ?
O1 C25 H25A 110.0 5_655 . ?
H24A C25 H25A 65.7 . . ?
H24B C25 H25A 112.4 . . ?
H25B C25 H25A 115.7 . . ?
O1 C25 H25C 102.2 . . ?
C25 C25 H25C 121.6 5_655 . ?
O1 C25 H25C 109.5 5_655 . ?
H24A C25 H25C 119.4 . . ?
H24B C25 H25C 42.5 . . ?
H25B C25 H25C 108.4 . . ?
H25A C25 H25C 110.1 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.036