# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2013


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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
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#  as required by the journal to which it was submitted. 
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data_exp_1015
_database_code_depnum_ccdc_archive 'CCDC 913654'
#TrackingRef '15849_web_deposit_cif_file_0_LiangliangShi_1354523944.exp_1015.cif'
_audit_creation_date             2012-11-30
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C15 H18 N4'
_chemical_formula_sum            'C15 H18 N4'
_chemical_formula_weight         254.33
_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'
N N 0.0061 0.0033 '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                   8.2705(16)
_cell_length_b                   9.4515(14)
_cell_length_c                   9.4618(19)
_cell_angle_alpha                82.682(14)
_cell_angle_beta                 64.188(19)
_cell_angle_gamma                85.910(14)
_cell_volume                     660.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1348
_cell_measurement_temperature    103.6
_cell_measurement_theta_max      29.1087
_cell_measurement_theta_min      3.4041
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4129
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.41
_diffrn_ambient_temperature      103.6
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -5.00 86.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 21.2956 77.0000 60.0000 91
#__ type_ start__ end____ width___ exp.time_
2 omega -9.00 31.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 21.2956 77.0000 -180.0000 40
#__ type_ start__ end____ width___ exp.time_
3 omega -51.00 42.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 21.2956 -37.0000 150.0000 93
#__ type_ start__ end____ width___ exp.time_
4 omega 18.00 45.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 21.2956 53.0000 -82.0000 27
#__ type_ start__ end____ width___ exp.time_
5 omega -48.00 51.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 21.2956 -77.0000 -60.0000 99
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0459120000
_diffrn_orient_matrix_UB_12      -0.0442892000
_diffrn_orient_matrix_UB_13      -0.0612513000
_diffrn_orient_matrix_UB_21      0.0620045000
_diffrn_orient_matrix_UB_22      -0.0212314000
_diffrn_orient_matrix_UB_23      0.0322437000
_diffrn_orient_matrix_UB_31      -0.0558472000
_diffrn_orient_matrix_UB_32      -0.0576131000
_diffrn_orient_matrix_UB_33      0.0470555000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2098
_reflns_number_total             2588
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+0.0050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1483
_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
N1 N 0.28151(17) 0.58485(13) 0.19789(14) 0.0207(3) Uani 1 1 d . . .
C9 C 0.2311(2) 0.47653(16) 0.13826(18) 0.0210(4) Uani 1 1 d . . .
C1 C 0.3549(2) 0.71089(16) 0.11434(18) 0.0208(4) Uani 1 1 d . . .
C7 C 0.3354(2) 0.63413(16) -0.11148(18) 0.0216(4) Uani 1 1 d . . .
C2 C 0.3808(2) 0.74236(16) -0.04618(17) 0.0205(4) Uani 1 1 d . . .
C13 C -0.0136(2) -0.01799(16) 0.21768(17) 0.0227(4) Uani 1 1 d . . .
H13A H 0.0957 -0.0465 0.1264 0.027 Uiso 1 1 calc R . .
H13B H -0.1016 0.0221 0.1778 0.027 Uiso 1 1 calc R . .
N4 N 0.39093(18) 0.78421(14) 0.20763(15) 0.0258(4) Uani 1 1 d . . .
C10 C 0.1506(2) 0.34661(16) 0.25127(18) 0.0239(4) Uani 1 1 d . . .
H10A H 0.0379 0.3751 0.3393 0.029 Uiso 1 1 calc R . .
H10B H 0.2347 0.3081 0.2963 0.029 Uiso 1 1 calc R . .
C3 C 0.4495(2) 0.87243(16) -0.13783(18) 0.0228(4) Uani 1 1 d . . .
H3 H 0.4792 0.9452 -0.0930 0.027 Uiso 1 1 calc R . .
C5 C 0.4313(2) 0.78701(17) -0.35885(18) 0.0245(4) Uani 1 1 d . . .
H5 H 0.4498 0.8022 -0.4660 0.029 Uiso 1 1 calc R . .
N2 N 0.27197(19) 0.58035(14) 0.34618(15) 0.0253(4) Uani 1 1 d . . .
C11 C 0.1099(2) 0.22899(16) 0.17553(18) 0.0235(4) Uani 1 1 d . . .
H11A H 0.0222 0.2660 0.1339 0.028 Uiso 1 1 calc R . .
H11B H 0.2216 0.2023 0.0854 0.028 Uiso 1 1 calc R . .
C6 C 0.3630(2) 0.65954(16) -0.27055(18) 0.0231(4) Uani 1 1 d . . .
H6 H 0.3342 0.5879 -0.3173 0.028 Uiso 1 1 calc R . .
N3 N 0.33772(19) 0.70022(14) 0.34831(15) 0.0285(4) Uani 1 1 d . . .
C14 C -0.0926(2) -0.15025(16) 0.33379(18) 0.0256(4) Uani 1 1 d . . .
H14A H -0.0017 -0.1935 0.3687 0.031 Uiso 1 1 calc R . .
H14B H -0.1973 -0.1206 0.4281 0.031 Uiso 1 1 calc R . .
C8 C 0.2601(2) 0.50248(15) -0.01461(17) 0.0212(4) Uani 1 1 d . . .
H8 H 0.2299 0.4311 -0.0607 0.025 Uiso 1 1 calc R . .
C15 C -0.1518(2) -0.26236(17) 0.2650(2) 0.0313(4) Uani 1 1 d . . .
H15A H -0.0493 -0.2917 0.1709 0.047 Uiso 1 1 calc R . .
H15B H -0.2472 -0.2223 0.2360 0.047 Uiso 1 1 calc R . .
H15C H -0.1970 -0.3454 0.3437 0.047 Uiso 1 1 calc R . .
C12 C 0.0345(2) 0.09675(16) 0.29119(18) 0.0237(4) Uani 1 1 d . . .
H12A H 0.1243 0.0573 0.3292 0.028 Uiso 1 1 calc R . .
H12B H -0.0743 0.1242 0.3836 0.028 Uiso 1 1 calc R . .
C4 C 0.4735(2) 0.89406(17) -0.29193(18) 0.0238(4) Uani 1 1 d . . .
H4 H 0.5189 0.9821 -0.3533 0.029 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
N1 0.0243(7) 0.0189(7) 0.0198(7) -0.0009(5) -0.0101(6) -0.0041(5)
C9 0.0223(8) 0.0159(8) 0.0256(8) -0.0020(6) -0.0108(7) -0.0030(6)
C1 0.0210(8) 0.0179(8) 0.0253(8) -0.0038(6) -0.0107(7) -0.0033(6)
C7 0.0207(8) 0.0204(8) 0.0252(8) -0.0032(6) -0.0109(7) -0.0023(6)
C2 0.0204(8) 0.0195(8) 0.0226(8) -0.0031(6) -0.0096(7) -0.0026(6)
C13 0.0252(8) 0.0219(9) 0.0219(8) -0.0023(6) -0.0105(7) -0.0041(6)
N4 0.0323(8) 0.0242(7) 0.0249(7) -0.0047(6) -0.0147(6) -0.0055(6)
C10 0.0278(9) 0.0213(9) 0.0231(8) -0.0004(6) -0.0113(7) -0.0051(7)
C3 0.0233(8) 0.0201(8) 0.0276(9) -0.0044(6) -0.0121(7) -0.0052(6)
C5 0.0261(8) 0.0274(9) 0.0213(8) -0.0009(6) -0.0115(7) -0.0026(7)
N2 0.0313(8) 0.0256(8) 0.0234(7) -0.0026(5) -0.0152(6) -0.0047(6)
C11 0.0256(8) 0.0216(9) 0.0241(8) 0.0000(6) -0.0113(7) -0.0054(6)
C6 0.0254(8) 0.0236(9) 0.0227(8) -0.0042(6) -0.0114(7) -0.0043(7)
N3 0.0353(8) 0.0269(8) 0.0279(8) -0.0035(6) -0.0168(6) -0.0067(6)
C14 0.0273(9) 0.0250(9) 0.0246(8) -0.0029(7) -0.0102(7) -0.0078(7)
C8 0.0245(8) 0.0173(8) 0.0236(8) -0.0031(6) -0.0112(7) -0.0044(6)
C15 0.0337(10) 0.0247(9) 0.0381(10) -0.0067(7) -0.0155(8) -0.0089(7)
C12 0.0269(8) 0.0212(8) 0.0246(8) -0.0008(6) -0.0121(7) -0.0058(6)
C4 0.0244(8) 0.0188(8) 0.0261(8) 0.0020(6) -0.0094(7) -0.0052(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
N1 C9 1.398(2) . ?
N1 C1 1.3630(19) . ?
N1 N2 1.3659(18) . ?
C9 C10 1.502(2) . ?
C9 C8 1.351(2) . ?
C1 C2 1.432(2) . ?
C1 N4 1.328(2) . ?
C7 C2 1.410(2) . ?
C7 C6 1.411(2) . ?
C7 C8 1.449(2) . ?
C2 C3 1.409(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.529(2) . ?
C13 C12 1.520(2) . ?
N4 N3 1.3660(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.526(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(2) . ?
C5 C4 1.397(2) . ?
N2 N3 1.2972(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(2) . ?
C6 H6 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.521(2) . ?
C8 H8 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C4 H4 0.9500 . ?
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
C1 N1 C9 125.07(14) . . ?
C1 N1 N2 108.84(13) . . ?
N2 N1 C9 126.05(13) . . ?
N1 C9 C10 116.43(14) . . ?
C8 C9 N1 115.55(13) . . ?
C8 C9 C10 128.02(15) . . ?
N1 C1 C2 120.16(14) . . ?
N4 C1 N1 107.99(14) . . ?
N4 C1 C2 131.86(14) . . ?
C2 C7 C6 118.11(14) . . ?
C2 C7 C8 119.80(14) . . ?
C6 C7 C8 122.09(14) . . ?
C7 C2 C1 116.31(14) . . ?
C3 C2 C1 123.31(15) . . ?
C3 C2 C7 120.37(15) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C12 C13 C14 112.89(13) . . ?
C1 N4 N3 105.57(12) . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.56(13) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.01(15) . . ?
C4 C3 H3 120.0 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.46(15) . . ?
C4 C5 H5 119.8 . . ?
N3 N2 N1 105.15(12) . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 112.47(14) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.80(15) . . ?
C5 C6 H6 119.6 . . ?
N2 N3 N4 112.46(13) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.55(14) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C9 C8 C7 123.04(15) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C12 C11 112.48(13) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C3 C4 C5 120.24(14) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 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
N1 C9 C10 C11 -176.30(13) . . . . ?
N1 C9 C8 C7 -1.1(2) . . . . ?
N1 C1 C2 C7 -3.1(2) . . . . ?
N1 C1 C2 C3 177.53(12) . . . . ?
N1 C1 N4 N3 -0.11(16) . . . . ?
N1 N2 N3 N4 -0.11(17) . . . . ?
C9 N1 C1 C2 1.9(2) . . . . ?
C9 N1 C1 N4 -177.77(13) . . . . ?
C9 N1 N2 N3 177.83(14) . . . . ?
C9 C10 C11 C12 178.06(13) . . . . ?
C1 N1 C9 C10 -179.33(13) . . . . ?
C1 N1 C9 C8 0.3(2) . . . . ?
C1 N1 N2 N3 0.04(17) . . . . ?
C1 C2 C3 C4 178.93(15) . . . . ?
C1 N4 N3 N2 0.14(17) . . . . ?
C7 C2 C3 C4 -0.4(2) . . . . ?
C2 C1 N4 N3 -179.69(16) . . . . ?
C2 C7 C6 C5 -0.5(2) . . . . ?
C2 C7 C8 C9 -0.3(2) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
N4 C1 C2 C7 176.42(15) . . . . ?
N4 C1 C2 C3 -2.9(3) . . . . ?
C10 C9 C8 C7 178.50(13) . . . . ?
C10 C11 C12 C13 177.56(13) . . . . ?
N2 N1 C9 C10 3.2(2) . . . . ?
N2 N1 C9 C8 -177.13(14) . . . . ?
N2 N1 C1 C2 179.68(13) . . . . ?
N2 N1 C1 N4 0.04(17) . . . . ?
C6 C7 C2 C1 -178.50(14) . . . . ?
C6 C7 C2 C3 0.9(2) . . . . ?
C6 C7 C8 C9 -179.38(15) . . . . ?
C6 C5 C4 C3 0.9(2) . . . . ?
C14 C13 C12 C11 -178.96(13) . . . . ?
C8 C9 C10 C11 4.1(2) . . . . ?
C8 C7 C2 C1 2.4(2) . . . . ?
C8 C7 C2 C3 -178.26(13) . . . . ?
C8 C7 C6 C5 178.63(13) . . . . ?
C12 C13 C14 C15 176.53(13) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?