# Electronic Supplementary Material (ESI) for RSC Advances
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#  This CIF contains data from an original supplementary publication 
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#  experimental, refinement, atomic coordinates, 
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data_2011ncs0234
_database_code_depnum_ccdc_archive 'CCDC 905628'
#TrackingRef '2011ncs0234.cif'

_audit_creation_date             2012-10-11
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'Cl, C23 H41 N2 O2, O'
_chemical_formula_sum            'C23 H41 Cl1 N2 O3'
_chemical_formula_weight         429.03
_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'
Cl Cl 0.1484 0.1585 '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'

_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                   8.663(3)
_cell_length_b                   10.555(4)
_cell_length_c                   15.180(6)
_cell_angle_alpha                72.18(2)
_cell_angle_beta                 80.99(3)
_cell_angle_gamma                74.98(3)
_cell_volume                     1271.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3178
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12742
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.83
_diffrn_ambient_temperature      120
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
Number of images: 123
Slice: -110.0000 - 13.0000
Image width: 1.0000
Exp time: 20.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: -70.0000
Phi: 45.0000
XTD: 34.8082
2theta: -19.6906
scan:
Number of images: 104
Slice: -110.0000 - -6.0000
Image width: 1.0000
Exp time: 20.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: 0.0000
Phi: 90.0000
XTD: 34.8082
2theta: -19.6906
scan:
Number of images: 87
Slice: -74.0000 - 13.0000
Image width: 1.0000
Exp time: 20.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: -70.0000
Phi: 225.0000
XTD: 34.8082
2theta: -19.6906
scan:
Number of images: 30
Slice: 0.0000 - 30.0000
Image width: 1.0000
Exp time: 20.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: 0.0000
Phi: 135.0000
XTD: 34.8082
2theta: -19.6906
scan:
Number of images: 27
Slice: -103.0000 - -76.0000
Image width: 1.0000
Exp time: 20.0000
Rotation axis: Omega
Omega: 0.0000
Kappa: -70.0000
Phi: 180.0000
XTD: 34.8082
2theta: -19.6906
;
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.056653
_diffrn_orient_matrix_UB_12      -0.104979
_diffrn_orient_matrix_UB_13      -0.012416
_diffrn_orient_matrix_UB_21      0.095333
_diffrn_orient_matrix_UB_22      -0.021758
_diffrn_orient_matrix_UB_23      -0.029450
_diffrn_orient_matrix_UB_31      0.000354
_diffrn_orient_matrix_UB_32      -0.001735
_diffrn_orient_matrix_UB_33      0.069416
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710747
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4099
_reflns_number_total             5796
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_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, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0927
_refine_ls_restrained_S_all      1.086
_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^)+(0.1167P)^2^+1.2129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.2694
_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
Cl1 Cl 0.85080(10) 0.80858(9) -0.01301(8) 0.0482(3) Uani 1 1 d . . .
C18 C 0.9955(4) 0.4520(4) 1.1967(3) 0.0422(9) Uani 1 1 d . . .
H18A H 0.9694 0.5530 1.1746 0.051 Uiso 1 1 calc R . .
H18B H 1.0911 0.4180 1.1582 0.051 Uiso 1 1 calc R . .
C12 C 0.3107(5) 0.0646(5) 0.7579(3) 0.0553(11) Uani 1 1 d . . .
H12 H 0.3088 0.0532 0.8259 0.066 Uiso 1 1 calc R . .
N2 N 0.5899(3) 0.2438(3) 1.02791(19) 0.0281(6) Uani 1 1 d . . .
C20 C 1.1814(5) 0.4482(5) 1.3125(3) 0.0560(11) Uani 1 1 d . . .
H20A H 1.1640 0.5489 1.2911 0.067 Uiso 1 1 calc R . .
H20B H 1.2745 0.4101 1.2741 0.067 Uiso 1 1 calc R . .
C16 C 0.8165(4) 0.4443(4) 1.0845(2) 0.0342(7) Uani 1 1 d . . .
H16A H 0.7761 0.5447 1.0654 0.041 Uiso 1 1 calc R . .
H16B H 0.9156 0.4216 1.0446 0.041 Uiso 1 1 calc R . .
C22 C 1.3641(6) 0.4441(5) 1.4314(4) 0.0650(13) Uani 1 1 d . . .
H22A H 1.3434 0.5450 1.4101 0.078 Uiso 1 1 calc R . .
H22B H 1.3746 0.4157 1.4991 0.078 Uiso 1 1 calc R . .
C10 C 0.5101(5) 0.0617(5) 0.6131(3) 0.0538(11) Uani 1 1 d . . .
H10A H 0.4476 0.1526 0.5808 0.065 Uiso 1 1 calc R . .
H10B H 0.4664 -0.0083 0.6005 0.065 Uiso 1 1 calc R . .
C11 C 0.4892(5) 0.0454(4) 0.7180(3) 0.0466(9) Uani 1 1 d . . .
H11 H 0.5466 -0.0492 0.7497 0.056 Uiso 1 1 calc R . .
O3 O 0.9285(4) 0.1044(4) 0.8968(2) 0.0662(9) Uani 1 1 d . . .
C21 C 1.2207(6) 0.3989(6) 1.4138(3) 0.0630(13) Uani 1 1 d . . .
H21A H 1.2425 0.2979 1.4342 0.076 Uiso 1 1 calc R . .
H21B H 1.1254 0.4334 1.4524 0.076 Uiso 1 1 calc R . .
C19 C 1.0347(5) 0.4076(6) 1.2975(3) 0.0602(12) Uani 1 1 d . . .
H19A H 0.9414 0.4478 1.3348 0.072 Uiso 1 1 calc R . .
H19B H 1.0511 0.3070 1.3209 0.072 Uiso 1 1 calc R . .
O1 O 0.5582(4) 0.3256(3) 0.83784(19) 0.0479(7) Uani 1 1 d . . .
C17 C 0.8548(5) 0.3992(5) 1.1838(3) 0.0496(10) Uani 1 1 d . . .
H17A H 0.8810 0.2981 1.2054 0.060 Uiso 1 1 calc R . .
H17B H 0.7592 0.4326 1.2226 0.060 Uiso 1 1 calc R . .
C4 C 0.5697(4) 0.1460(3) 0.9831(2) 0.0319(7) Uani 1 1 d . . .
H4A H 0.4695 0.1152 1.0101 0.038 Uiso 1 1 calc R . .
H4B H 0.6602 0.0651 0.9954 0.038 Uiso 1 1 calc R . .
C6 C 0.5672(6) 0.1441(4) 0.7384(3) 0.0490(10) Uani 1 1 d . . .
H6 H 0.5060 0.2399 0.7128 0.059 Uiso 1 1 calc R . .
C3 C 0.4697(4) 0.3133(3) 1.0787(2) 0.0292(7) Uani 1 1 d . . .
H3 H 0.3616 0.3043 1.0919 0.035 Uiso 1 1 calc R . .
C5 C 0.5626(4) 0.2062(3) 0.8799(3) 0.0355(8) Uani 1 1 d . . .
O2 O 0.5603(3) 0.1091(2) 0.84211(17) 0.0381(6) Uani 1 1 d . . .
C8 C 0.7579(6) 0.1505(5) 0.5936(3) 0.0581(11) Uani 1 1 d . . .
H8 H 0.6929 0.2436 0.5650 0.070 Uiso 1 1 calc R . .
C13 C 0.2061(6) 0.2058(5) 0.7155(4) 0.0681(13) Uani 1 1 d . . .
H13A H 0.2539 0.2767 0.7220 0.102 Uiso 1 1 calc R . .
H13B H 0.0983 0.2132 0.7478 0.102 Uiso 1 1 calc R . .
H13C H 0.1991 0.2178 0.6495 0.102 Uiso 1 1 calc R . .
C1 C 0.7248(4) 0.2853(3) 1.0238(2) 0.0306(7) Uani 1 1 d . . .
H1 H 0.8248 0.2539 0.9927 0.037 Uiso 1 1 calc R . .
N1 N 0.6949(3) 0.3781(3) 1.07075(18) 0.0276(6) Uani 1 1 d . . .
C2 C 0.5360(4) 0.3968(3) 1.1061(2) 0.0303(7) Uani 1 1 d . . .
H2 H 0.4832 0.4567 1.1427 0.036 Uiso 1 1 calc R . .
C14 C 0.2375(6) -0.0484(5) 0.7471(4) 0.0640(13) Uani 1 1 d . . .
H14A H 0.2271 -0.0344 0.6813 0.096 Uiso 1 1 calc R . .
H14B H 0.1314 -0.0445 0.7814 0.096 Uiso 1 1 calc R . .
H14C H 0.3076 -0.1380 0.7719 0.096 Uiso 1 1 calc R . .
C15 C 0.9318(7) 0.1437(8) 0.5520(4) 0.0867(18) Uani 1 1 d . . .
H15A H 0.9743 0.2107 0.5678 0.130 Uiso 1 1 calc R . .
H15B H 0.9354 0.1642 0.4843 0.130 Uiso 1 1 calc R . .
H15C H 0.9968 0.0519 0.5772 0.130 Uiso 1 1 calc R . .
C7 C 0.7455(5) 0.1287(5) 0.6981(3) 0.0526(10) Uani 1 1 d . . .
H7A H 0.7919 0.1964 0.7118 0.063 Uiso 1 1 calc R . .
H7B H 0.8075 0.0363 0.7281 0.063 Uiso 1 1 calc R . .
C9 C 0.6871(6) 0.0473(5) 0.5738(3) 0.0607(12) Uani 1 1 d . . .
H9A H 0.7487 -0.0459 0.6022 0.073 Uiso 1 1 calc R . .
H9B H 0.6942 0.0612 0.5059 0.073 Uiso 1 1 calc R . .
C23B C 1.5163(7) 0.3873(9) 1.3843(4) 0.101(3) Uani 1 1 d . . .
H23A H 1.5114 0.4236 1.3169 0.152 Uiso 1 1 calc R . .
H23B H 1.5342 0.2876 1.4018 0.152 Uiso 1 1 calc R . .
H23C H 1.6046 0.4130 1.4029 0.152 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
Cl1 0.0296(4) 0.0372(5) 0.0813(8) -0.0192(5) -0.0079(4) -0.0083(3)
C18 0.0338(18) 0.057(2) 0.044(2) -0.0161(18) -0.0046(15) -0.0206(17)
C12 0.061(3) 0.057(3) 0.053(3) -0.010(2) -0.016(2) -0.021(2)
N2 0.0285(13) 0.0284(13) 0.0317(14) -0.0100(11) -0.0036(11) -0.0109(11)
C20 0.055(2) 0.073(3) 0.050(2) -0.009(2) -0.021(2) -0.031(2)
C16 0.0319(16) 0.0359(17) 0.0397(19) -0.0090(14) -0.0098(14) -0.0138(14)
C22 0.080(3) 0.062(3) 0.066(3) -0.011(2) -0.036(3) -0.028(3)
C10 0.060(3) 0.056(3) 0.054(3) -0.017(2) -0.021(2) -0.017(2)
C11 0.065(3) 0.041(2) 0.041(2) -0.0120(17) -0.0132(19) -0.0177(18)
O3 0.0557(18) 0.075(2) 0.074(2) -0.0310(19) 0.0041(16) -0.0194(16)
C21 0.058(3) 0.093(4) 0.052(3) -0.027(3) -0.012(2) -0.026(3)
C19 0.053(2) 0.090(3) 0.047(2) -0.010(2) -0.014(2) -0.037(2)
O1 0.0738(19) 0.0321(13) 0.0432(15) -0.0085(11) -0.0168(14) -0.0169(13)
C17 0.052(2) 0.071(3) 0.037(2) -0.0101(19) -0.0077(17) -0.036(2)
C4 0.0370(17) 0.0271(16) 0.0371(18) -0.0112(13) -0.0027(14) -0.0145(13)
C6 0.075(3) 0.044(2) 0.036(2) -0.0070(16) -0.0166(19) -0.022(2)
C3 0.0270(15) 0.0263(15) 0.0327(17) -0.0057(13) -0.0026(13) -0.0061(12)
C5 0.0393(18) 0.0309(17) 0.043(2) -0.0142(15) -0.0108(15) -0.0096(14)
O2 0.0532(15) 0.0327(13) 0.0370(14) -0.0130(10) -0.0138(11) -0.0143(11)
C8 0.061(3) 0.070(3) 0.048(3) -0.017(2) -0.003(2) -0.025(2)
C13 0.060(3) 0.058(3) 0.089(4) -0.019(3) -0.011(3) -0.016(2)
C1 0.0290(15) 0.0307(16) 0.0352(17) -0.0115(13) -0.0018(13) -0.0099(13)
N1 0.0284(13) 0.0276(13) 0.0306(14) -0.0082(11) -0.0040(11) -0.0117(10)
C2 0.0286(15) 0.0342(17) 0.0298(16) -0.0106(13) -0.0049(13) -0.0066(13)
C14 0.064(3) 0.064(3) 0.072(3) -0.014(2) -0.019(2) -0.026(2)
C15 0.075(4) 0.131(6) 0.068(4) -0.040(4) 0.012(3) -0.044(4)
C7 0.057(2) 0.063(3) 0.046(2) -0.023(2) -0.0040(19) -0.019(2)
C9 0.068(3) 0.070(3) 0.053(3) -0.028(2) -0.005(2) -0.018(2)
C23B 0.063(3) 0.203(8) 0.042(3) -0.021(4) -0.010(2) -0.051(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C18 C19 1.522(6) . ?
C18 C17 1.526(5) . ?
C12 C11 1.555(6) . ?
C12 C13 1.534(7) . ?
C12 C14 1.548(6) . ?
N2 C4 1.456(4) . ?
N2 C3 1.385(4) . ?
N2 C1 1.337(4) . ?
C20 C21 1.528(6) . ?
C20 C19 1.510(5) . ?
C16 C17 1.499(5) . ?
C16 N1 1.477(4) . ?
C22 C21 1.527(6) . ?
C22 C23B 1.472(8) . ?
C10 C11 1.535(6) . ?
C10 C9 1.542(7) . ?
C11 C6 1.505(5) . ?
O1 C5 1.220(4) . ?
C4 C5 1.504(5) . ?
C6 O2 1.499(4) . ?
C6 C7 1.556(6) . ?
C3 C2 1.356(4) . ?
C5 O2 1.324(4) . ?
C8 C15 1.532(7) . ?
C8 C7 1.522(6) . ?
C8 C9 1.503(6) . ?
C1 N1 1.332(4) . ?
N1 C2 1.384(4) . ?

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
C17 C18 C19 112.5(3) . . ?
C13 C12 C11 114.1(4) . . ?
C13 C12 C14 110.1(4) . . ?
C14 C12 C11 110.3(4) . . ?
C3 N2 C4 125.2(3) . . ?
C1 N2 C4 125.9(3) . . ?
C1 N2 C3 108.8(3) . . ?
C19 C20 C21 113.2(4) . . ?
N1 C16 C17 111.5(3) . . ?
C23B C22 C21 113.5(5) . . ?
C11 C10 C9 112.5(4) . . ?
C10 C11 C12 113.0(3) . . ?
C6 C11 C12 110.7(4) . . ?
C6 C11 C10 109.3(3) . . ?
C20 C21 C22 114.2(4) . . ?
C20 C19 C18 114.3(3) . . ?
C16 C17 C18 112.0(3) . . ?
N2 C4 C5 112.0(3) . . ?
C11 C6 C7 111.9(4) . . ?
O2 C6 C11 105.8(3) . . ?
O2 C6 C7 109.1(3) . . ?
C2 C3 N2 106.9(3) . . ?
O1 C5 C4 125.5(3) . . ?
O1 C5 O2 125.5(3) . . ?
O2 C5 C4 109.1(3) . . ?
C5 O2 C6 118.1(3) . . ?
C7 C8 C15 111.2(4) . . ?
C9 C8 C15 112.0(4) . . ?
C9 C8 C7 109.1(4) . . ?
N1 C1 N2 108.3(3) . . ?
C1 N1 C16 124.2(3) . . ?
C1 N1 C2 108.9(3) . . ?
C2 N1 C16 126.8(3) . . ?
C3 C2 N1 107.0(3) . . ?
C8 C7 C6 110.5(4) . . ?
C8 C9 C10 110.4(4) . . ?