Supplementary Material (ESI) for Journal of Materials Chemistry
This journal is (C) The Royal Society of Chemistry 2006

data_global

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'Ivan J. B. Lin'
'J. N. Chen'
'Josh Y. Z. Chiou'
'J. S. Lei'

_publ_contact_author_name        'Ivan J. B. Lin'
_publ_contact_author_address     
;
Hualien
TAIWAN
;

_publ_contact_author_email       IJBLIN@MAIL.NDHU.EDU.TW

_publ_section_title              
;
Ionic Liquid Crystals of Imidazolium Salts with A
Pendant Hydroxyl Group
;

data_ILC
_database_code_depnum_ccdc_archive 'CCDC 294361'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H61 Br N2 O'
_chemical_formula_weight         557.73

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   27.0966(12)
_cell_length_b                   9.2018(4)
_cell_length_c                   13.7101(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.859(2)
_cell_angle_gamma                90.00
_cell_volume                     3400.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    4320
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25

_exptl_crystal_description       Lamellar
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.81387
_exptl_absorpt_correction_T_max  0.95941
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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  '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            26836
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         0.76
_diffrn_reflns_theta_max         25.06
_reflns_number_total             6028
_reflns_number_gt                2431
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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^)+(0.0685P)^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_number_reflns         6028
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_restrained_S_all      0.795
_refine_ls_shift/su_max          0.001
_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
Br1 Br 0.455791(18) 0.34773(5) 0.10981(3) 0.0791(2) Uani 1 1 d . . .
O1 O 0.60748(10) 0.9918(3) 0.23642(19) 0.0936(10) Uani 1 1 d . . .
H1A H 0.5825 0.9742 0.2635 0.140 Uiso 1 1 calc R . .
N1 N 0.51529(12) 0.8966(3) 0.1197(2) 0.0530(8) Uani 1 1 d . . .
N2 N 0.44840(13) 0.9043(4) 0.1904(2) 0.0613(9) Uani 1 1 d . . .
C1 C 0.48646(16) 0.9805(4) 0.1672(3) 0.0606(10) Uani 1 1 d . . .
H1B H 0.4922 1.0782 0.1818 0.073 Uiso 1 1 calc R . .
C2 C 0.45311(16) 0.7650(5) 0.1583(3) 0.0678(12) Uani 1 1 d . . .
H2A H 0.4315 0.6883 0.1662 0.081 Uiso 1 1 calc R . .
C3 C 0.49464(17) 0.7595(4) 0.1133(3) 0.0645(11) Uani 1 1 d . . .
H3A H 0.5072 0.6787 0.0835 0.077 Uiso 1 1 calc R . .
C4 C 0.56160(14) 0.9398(4) 0.0808(3) 0.0617(11) Uani 1 1 d . . .
H4A H 0.5606 1.0435 0.0678 0.074 Uiso 1 1 calc R . .
H4B H 0.5640 0.8902 0.0191 0.074 Uiso 1 1 calc R . .
C5 C 0.60729(15) 0.9056(5) 0.1500(3) 0.0674(12) Uani 1 1 d . . .
H5A H 0.6073 0.8023 0.1675 0.081 Uiso 1 1 calc R . .
C6 C 0.65475(15) 0.9426(5) 0.1060(3) 0.0859(13) Uani 1 1 d . . .
H6A H 0.6555 1.0469 0.0961 0.103 Uiso 1 1 calc R . .
H6B H 0.6824 0.9184 0.1537 0.103 Uiso 1 1 calc R . .
C7 C 0.66296(16) 0.8710(5) 0.0118(3) 0.0942(15) Uani 1 1 d . . .
H7A H 0.6366 0.8999 -0.0376 0.113 Uiso 1 1 calc R . .
H7B H 0.6606 0.7666 0.0201 0.113 Uiso 1 1 calc R . .
C8 C 0.71158(16) 0.9053(5) -0.0250(3) 0.0940(15) Uani 1 1 d . . .
H8A H 0.7150 1.0102 -0.0261 0.113 Uiso 1 1 calc R . .
H8B H 0.7376 0.8683 0.0224 0.113 Uiso 1 1 calc R . .
C9 C 0.72072(17) 0.8495(6) -0.1225(3) 0.1058(16) Uani 1 1 d . . .
H9A H 0.7183 0.7444 -0.1207 0.127 Uiso 1 1 calc R . .
H9B H 0.6941 0.8839 -0.1695 0.127 Uiso 1 1 calc R . .
C10 C 0.76804(17) 0.8873(6) -0.1598(4) 0.1082(17) Uani 1 1 d . . .
H10A H 0.7943 0.8470 -0.1145 0.130 Uiso 1 1 calc R . .
H10B H 0.7713 0.9922 -0.1563 0.130 Uiso 1 1 calc R . .
C11 C 0.77791(18) 0.8430(6) -0.2595(4) 0.1116(17) Uani 1 1 d . . .
H11A H 0.7752 0.7380 -0.2633 0.134 Uiso 1 1 calc R . .
H11B H 0.7517 0.8828 -0.3052 0.134 Uiso 1 1 calc R . .
C12 C 0.82541(18) 0.8841(6) -0.2939(4) 0.1195(19) Uani 1 1 d . . .
H12A H 0.8515 0.8425 -0.2487 0.143 Uiso 1 1 calc R . .
H12B H 0.8284 0.9889 -0.2881 0.143 Uiso 1 1 calc R . .
C13 C 0.83625(19) 0.8445(6) -0.3945(4) 0.1209(19) Uani 1 1 d . . .
H13A H 0.8332 0.7398 -0.4007 0.145 Uiso 1 1 calc R . .
H13B H 0.8105 0.8868 -0.4401 0.145 Uiso 1 1 calc R . .
C14 C 0.8839(2) 0.8858(6) -0.4269(4) 0.131(2) Uani 1 1 d . . .
H14A H 0.9096 0.8417 -0.3820 0.158 Uiso 1 1 calc R . .
H14B H 0.8872 0.9902 -0.4191 0.158 Uiso 1 1 calc R . .
C15 C 0.8947(2) 0.8498(7) -0.5274(4) 0.135(2) Uani 1 1 d . . .
H15A H 0.8917 0.7454 -0.5353 0.163 Uiso 1 1 calc R . .
H15B H 0.8691 0.8938 -0.5725 0.163 Uiso 1 1 calc R . .
C16 C 0.9416(2) 0.8917(8) -0.5574(5) 0.180(3) Uani 1 1 d . . .
H16A H 0.9672 0.8495 -0.5114 0.216 Uiso 1 1 calc R . .
H16B H 0.9444 0.9964 -0.5508 0.216 Uiso 1 1 calc R . .
C17 C 0.9532(2) 0.8531(8) -0.6579(5) 0.197(4) Uani 1 1 d . . .
H17A H 0.9856 0.8887 -0.6679 0.295 Uiso 1 1 calc R . .
H17B H 0.9290 0.8963 -0.7052 0.295 Uiso 1 1 calc R . .
H17C H 0.9524 0.7493 -0.6654 0.295 Uiso 1 1 calc R . .
C18 C 0.40709(15) 0.9590(5) 0.2412(3) 0.0879(14) Uani 1 1 d . . .
H18A H 0.3767 0.9461 0.1982 0.106 Uiso 1 1 calc R . .
H18B H 0.4117 1.0625 0.2516 0.106 Uiso 1 1 calc R . .
C19 C 0.40048(16) 0.8910(5) 0.3363(3) 0.0808(13) Uani 1 1 d . . .
H19A H 0.4290 0.9139 0.3822 0.097 Uiso 1 1 calc R . .
H19B H 0.3995 0.7863 0.3279 0.097 Uiso 1 1 calc R . .
C20 C 0.35499(16) 0.9379(5) 0.3789(3) 0.0911(14) Uani 1 1 d . . .
H20A H 0.3561 1.0429 0.3847 0.109 Uiso 1 1 calc R . .
H20B H 0.3269 0.9142 0.3320 0.109 Uiso 1 1 calc R . .
C21 C 0.34491(17) 0.8784(5) 0.4749(3) 0.0875(14) Uani 1 1 d . . .
H21A H 0.3469 0.7734 0.4706 0.105 Uiso 1 1 calc R . .
H21B H 0.3717 0.9094 0.5226 0.105 Uiso 1 1 calc R . .
C22 C 0.29841(16) 0.9137(6) 0.5145(3) 0.1043(17) Uani 1 1 d . . .
H22A H 0.2718 0.8833 0.4661 0.125 Uiso 1 1 calc R . .
H22B H 0.2966 1.0188 0.5185 0.125 Uiso 1 1 calc R . .
C23 C 0.28698(17) 0.8564(5) 0.6093(3) 0.0939(14) Uani 1 1 d . . .
H23A H 0.3134 0.8868 0.6580 0.113 Uiso 1 1 calc R . .
H23B H 0.2885 0.7512 0.6056 0.113 Uiso 1 1 calc R . .
C24 C 0.23979(17) 0.8945(6) 0.6466(4) 0.1155(19) Uani 1 1 d . . .
H24A H 0.2135 0.8613 0.5985 0.139 Uiso 1 1 calc R . .
H24B H 0.2379 0.9997 0.6478 0.139 Uiso 1 1 calc R . .
C25 C 0.22794(18) 0.8422(6) 0.7427(3) 0.1051(16) Uani 1 1 d . . .
H25A H 0.2288 0.7368 0.7412 0.126 Uiso 1 1 calc R . .
H25B H 0.2545 0.8733 0.7910 0.126 Uiso 1 1 calc R . .
C26 C 0.18109(18) 0.8848(6) 0.7788(4) 0.124(2) Uani 1 1 d . . .
H26A H 0.1547 0.8494 0.7316 0.148 Uiso 1 1 calc R . .
H26B H 0.1796 0.9901 0.7763 0.148 Uiso 1 1 calc R . .
C27 C 0.1684(2) 0.8413(6) 0.8765(4) 0.1209(19) Uani 1 1 d . . .
H27A H 0.1696 0.7360 0.8791 0.145 Uiso 1 1 calc R . .
H27B H 0.1946 0.8766 0.9239 0.145 Uiso 1 1 calc R . .
C28 C 0.1218(2) 0.8853(7) 0.9104(4) 0.144(2) Uani 1 1 d . . .
H28A H 0.0956 0.8458 0.8646 0.173 Uiso 1 1 calc R . .
H28B H 0.1199 0.9902 0.9045 0.173 Uiso 1 1 calc R . .
C29 C 0.1095(2) 0.8483(7) 1.0094(4) 0.137(2) Uani 1 1 d . . .
H29A H 0.1114 0.7434 1.0158 0.164 Uiso 1 1 calc R . .
H29B H 0.1355 0.8882 1.0557 0.164 Uiso 1 1 calc R . .
C30 C 0.0633(2) 0.8928(9) 1.0404(5) 0.188(3) Uani 1 1 d . . .
H30A H 0.0373 0.8535 0.9940 0.226 Uiso 1 1 calc R . .
H30B H 0.0616 0.9978 1.0347 0.226 Uiso 1 1 calc R . .
C31 C 0.0511(2) 0.8539(8) 1.1406(5) 0.194(3) Uani 1 1 d . . .
H31A H 0.0192 0.8930 1.1509 0.291 Uiso 1 1 calc R . .
H31B H 0.0759 0.8935 1.1884 0.291 Uiso 1 1 calc R . .
H31C H 0.0504 0.7500 1.1471 0.291 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
Br1 0.1265(4) 0.0602(3) 0.0515(3) -0.0086(2) 0.0140(2) 0.0038(3)
O1 0.114(2) 0.106(3) 0.0628(19) -0.0124(18) 0.0171(17) -0.0187(19)
N1 0.075(2) 0.044(2) 0.0422(18) 0.0013(15) 0.0139(17) -0.0015(19)
N2 0.074(3) 0.047(2) 0.064(2) 0.0065(18) 0.0147(19) 0.006(2)
C1 0.086(3) 0.046(3) 0.051(2) 0.000(2) 0.011(2) 0.004(3)
C2 0.090(4) 0.054(3) 0.059(3) -0.001(2) 0.007(2) -0.011(3)
C3 0.102(4) 0.039(3) 0.054(3) -0.004(2) 0.016(2) -0.002(3)
C4 0.085(3) 0.055(2) 0.047(2) 0.002(2) 0.015(2) 0.001(2)
C5 0.087(3) 0.068(3) 0.050(3) -0.002(2) 0.020(3) 0.006(2)
C6 0.089(3) 0.100(4) 0.070(3) 0.000(3) 0.016(3) 0.001(3)
C7 0.102(4) 0.101(4) 0.086(3) -0.006(3) 0.040(3) -0.001(3)
C8 0.096(4) 0.107(4) 0.083(3) 0.002(3) 0.028(3) 0.005(3)
C9 0.100(4) 0.128(4) 0.096(4) -0.001(4) 0.043(3) 0.001(3)
C10 0.104(4) 0.125(5) 0.102(4) 0.005(3) 0.042(3) 0.007(3)
C11 0.100(4) 0.139(5) 0.103(4) 0.000(4) 0.045(3) 0.001(3)
C12 0.111(4) 0.142(5) 0.113(4) -0.002(4) 0.049(4) 0.002(4)
C13 0.118(4) 0.158(5) 0.094(4) 0.001(4) 0.048(3) 0.001(4)
C14 0.117(5) 0.159(6) 0.129(5) -0.006(4) 0.065(4) -0.013(4)
C15 0.117(5) 0.188(7) 0.109(4) 0.002(4) 0.051(4) -0.002(4)
C16 0.147(6) 0.245(9) 0.163(7) -0.022(6) 0.089(5) -0.031(6)
C17 0.180(6) 0.292(11) 0.133(6) 0.004(6) 0.086(5) -0.010(6)
C18 0.089(3) 0.081(3) 0.099(3) 0.012(3) 0.036(3) 0.022(3)
C19 0.105(4) 0.077(3) 0.066(3) 0.005(2) 0.034(3) 0.013(3)
C20 0.090(3) 0.093(4) 0.094(4) 0.009(3) 0.030(3) 0.010(3)
C21 0.111(4) 0.083(3) 0.074(3) -0.002(3) 0.033(3) 0.007(3)
C22 0.091(4) 0.129(5) 0.099(4) 0.020(3) 0.039(3) 0.009(3)
C23 0.113(4) 0.096(4) 0.078(3) -0.005(3) 0.038(3) -0.006(3)
C24 0.096(4) 0.149(5) 0.108(4) 0.021(4) 0.042(3) 0.004(3)
C25 0.115(4) 0.122(4) 0.084(3) -0.003(3) 0.043(3) -0.007(3)
C26 0.107(4) 0.154(6) 0.119(4) 0.026(4) 0.052(4) 0.005(4)
C27 0.132(5) 0.150(5) 0.088(4) 0.004(4) 0.048(3) -0.007(4)
C28 0.129(5) 0.179(6) 0.138(5) 0.026(5) 0.073(4) 0.007(4)
C29 0.134(5) 0.182(6) 0.103(4) -0.002(4) 0.053(4) -0.003(5)
C30 0.167(6) 0.244(9) 0.171(7) 0.032(6) 0.106(6) 0.022(6)
C31 0.190(7) 0.272(10) 0.134(6) -0.016(6) 0.086(5) -0.017(6)

_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 C5 1.425(4) . ?
O1 H1A 0.8200 . ?
N1 C1 1.317(4) . ?
N1 C3 1.379(4) . ?
N1 C4 1.467(4) . ?
N2 C1 1.313(4) . ?
N2 C2 1.366(5) . ?
N2 C18 1.466(5) . ?
C1 H1B 0.9300 . ?
C2 C3 1.338(5) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.514(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.514(5) . ?
C5 H5A 0.9800 . ?
C6 C7 1.487(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.492(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.476(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.470(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.476(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.465(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.484(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.457(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.475(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.428(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.486(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.473(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.481(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.476(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.459(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.465(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.467(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.469(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.462(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.472(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.447(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.470(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.423(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.489(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C5 O1 H1A 109.5 . . ?
C1 N1 C3 108.1(3) . . ?
C1 N1 C4 126.3(3) . . ?
C3 N1 C4 125.6(4) . . ?
C1 N2 C2 108.7(3) . . ?
C1 N2 C18 126.1(4) . . ?
C2 N2 C18 125.2(4) . . ?
N2 C1 N1 109.1(3) . . ?
N2 C1 H1B 125.5 . . ?
N1 C1 H1B 125.5 . . ?
C3 C2 N2 107.1(4) . . ?
C3 C2 H2A 126.4 . . ?
N2 C2 H2A 126.4 . . ?
C2 C3 N1 106.9(4) . . ?
C2 C3 H3A 126.5 . . ?
N1 C3 H3A 126.5 . . ?
N1 C4 C5 113.0(3) . . ?
N1 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
O1 C5 C4 109.8(3) . . ?
O1 C5 C6 105.9(3) . . ?
C4 C5 C6 112.1(3) . . ?
O1 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C7 C6 C5 117.0(4) . . ?
C7 C6 H6A 108.0 . . ?
C5 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
C5 C6 H6B 108.0 . . ?
H6A C6 H6B 107.3 . . ?
C6 C7 C8 114.5(4) . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 117.9(4) . . ?
C9 C8 H8A 107.8 . . ?
C7 C8 H8A 107.8 . . ?
C9 C8 H8B 107.8 . . ?
C7 C8 H8B 107.8 . . ?
H8A C8 H8B 107.2 . . ?
C10 C9 C8 117.8(4) . . ?
C10 C9 H9A 107.9 . . ?
C8 C9 H9A 107.9 . . ?
C10 C9 H9B 107.9 . . ?
C8 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10A 107.3 . . ?
C11 C10 H10A 107.3 . . ?
C9 C10 H10B 107.3 . . ?
C11 C10 H10B 107.3 . . ?
H10A C10 H10B 106.9 . . ?
C12 C11 C10 118.4(5) . . ?
C12 C11 H11A 107.7 . . ?
C10 C11 H11A 107.7 . . ?
C12 C11 H11B 107.7 . . ?
C10 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12A 107.3 . . ?
C13 C12 H12A 107.3 . . ?
C11 C12 H12B 107.3 . . ?
C13 C12 H12B 107.3 . . ?
H12A C12 H12B 106.9 . . ?
C14 C13 C12 119.0(5) . . ?
C14 C13 H13A 107.6 . . ?
C12 C13 H13A 107.6 . . ?
C14 C13 H13B 107.6 . . ?
C12 C13 H13B 107.6 . . ?
H13A C13 H13B 107.0 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14A 107.4 . . ?
C15 C14 H14A 107.4 . . ?
C13 C14 H14B 107.4 . . ?
C15 C14 H14B 107.4 . . ?
H14A C14 H14B 107.0 . . ?
C16 C15 C14 118.5(6) . . ?
C16 C15 H15A 107.7 . . ?
C14 C15 H15A 107.7 . . ?
C16 C15 H15B 107.7 . . ?
C14 C15 H15B 107.7 . . ?
H15A C15 H15B 107.1 . . ?
C15 C16 C17 118.7(6) . . ?
C15 C16 H16A 107.6 . . ?
C17 C16 H16A 107.6 . . ?
C15 C16 H16B 107.6 . . ?
C17 C16 H16B 107.6 . . ?
H16A C16 H16B 107.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 116.2(4) . . ?
N2 C18 H18A 108.2 . . ?
C19 C18 H18A 108.2 . . ?
N2 C18 H18B 108.2 . . ?
C19 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 C20 114.0(4) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 H20A 107.6 . . ?
C19 C20 H20A 107.6 . . ?
C21 C20 H20B 107.6 . . ?
C19 C20 H20B 107.6 . . ?
H20A C20 H20B 107.1 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21A 107.4 . . ?
C20 C21 H21A 107.4 . . ?
C22 C21 H21B 107.4 . . ?
C20 C21 H21B 107.4 . . ?
H21A C21 H21B 106.9 . . ?
C21 C22 C23 121.3(4) . . ?
C21 C22 H22A 107.0 . . ?
C23 C22 H22A 107.0 . . ?
C21 C22 H22B 107.0 . . ?
C23 C22 H22B 107.0 . . ?
H22A C22 H22B 106.7 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 H23A 107.4 . . ?
C24 C23 H23A 107.4 . . ?
C22 C23 H23B 107.4 . . ?
C24 C23 H23B 107.4 . . ?
H23A C23 H23B 107.0 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24A 107.1 . . ?
C25 C24 H24A 107.1 . . ?
C23 C24 H24B 107.1 . . ?
C25 C24 H24B 107.1 . . ?
H24A C24 H24B 106.8 . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 H25A 107.4 . . ?
C24 C25 H25A 107.4 . . ?
C26 C25 H25B 107.4 . . ?
C24 C25 H25B 107.4 . . ?
H25A C25 H25B 107.0 . . ?
C25 C26 C27 121.8(5) . . ?
C25 C26 H26A 106.9 . . ?
C27 C26 H26A 106.9 . . ?
C25 C26 H26B 106.9 . . ?
C27 C26 H26B 106.9 . . ?
H26A C26 H26B 106.7 . . ?
C28 C27 C26 120.6(5) . . ?
C28 C27 H27A 107.2 . . ?
C26 C27 H27A 107.2 . . ?
C28 C27 H27B 107.2 . . ?
C26 C27 H27B 107.2 . . ?
H27A C27 H27B 106.8 . . ?
C27 C28 C29 121.3(5) . . ?
C27 C28 H28A 107.0 . . ?
C29 C28 H28A 107.0 . . ?
C27 C28 H28B 107.0 . . ?
C29 C28 H28B 107.0 . . ?
H28A C28 H28B 106.8 . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29A 107.4 . . ?
C28 C29 H29A 107.4 . . ?
C30 C29 H29B 107.4 . . ?
C28 C29 H29B 107.4 . . ?
H29A C29 H29B 106.9 . . ?
C29 C30 C31 119.4(7) . . ?
C29 C30 H30A 107.5 . . ?
C31 C30 H30A 107.5 . . ?
C29 C30 H30B 107.5 . . ?
C31 C30 H30B 107.5 . . ?
H30A C30 H30B 107.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.103