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


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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, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 888605'
#TrackingRef 'BASE.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H25 N O5 S, C H2 Cl2'
_chemical_formula_sum            'C23 H27 Cl2 N O5 S'
_chemical_formula_weight         500.42

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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)
_symmetry_space_group_name_Hall  P2yb

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

_cell_length_a                   6.0659(2)
_cell_length_b                   15.5656(6)
_cell_length_c                   12.9608(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.791(3)
_cell_angle_gamma                90.00
_cell_volume                     1205.93(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3976
_cell_measurement_theta_min      4.48
_cell_measurement_theta_max      66.41

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    3.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            6938
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.48
_diffrn_reflns_theta_max         67.01
_reflns_number_total             3318
_reflns_number_gt                3132
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2 (Bruker 2006)'
_computing_cell_refinement       'SAINT (Bruker 2006)'
_computing_data_reduction        'SAINT (Bruker 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 2.3 (Macrae et al, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_chemical_absolute_configuration rm

_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^)+(0.0530P)^2^+0.2654P] 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       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(18)
_refine_ls_number_reflns         3318
_refine_ls_number_parameters     293
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
S1 S 0.61933(12) 0.84570(5) 0.57852(5) 0.0482(2) Uani 1 1 d . . .
O1 O 0.3812(4) 0.8483(2) 0.57219(19) 0.0727(7) Uani 1 1 d . . .
O2 O 0.7107(5) 0.78690(18) 0.51205(17) 0.0711(7) Uani 1 1 d . . .
O3 O 1.0656(3) 0.76701(15) 0.82739(17) 0.0536(5) Uani 1 1 d . . .
O4 O 0.4667(4) 0.61028(16) 0.7430(2) 0.0666(7) Uani 1 1 d . . .
O5 O 0.7812(4) 0.56278(14) 0.84778(18) 0.0564(6) Uani 1 1 d . . .
N1 N 0.7026(4) 0.74540(16) 0.87186(17) 0.0428(5) Uani 1 1 d . . .
C1 C 0.5904(7) 1.0200(3) 0.5799(3) 0.0678(10) Uani 1 1 d . . .
H1 H 0.4620 1.0116 0.6090 0.081 Uiso 1 1 calc R . .
C2 C 0.6587(10) 1.1027(3) 0.5604(3) 0.0851(13) Uani 1 1 d . . .
H2 H 0.5770 1.1498 0.5770 0.102 Uiso 1 1 calc R . .
C3 C 0.8459(9) 1.1146(3) 0.5169(3) 0.0850(13) Uani 1 1 d . . .
H3 H 0.8904 1.1698 0.5022 0.102 Uiso 1 1 calc R . .
C4 C 0.9681(7) 1.0453(4) 0.4949(4) 0.0853(14) Uani 1 1 d . . .
H4 H 1.0980 1.0543 0.4672 0.102 Uiso 1 1 calc R . .
C5 C 0.9037(6) 0.9621(3) 0.5126(3) 0.0641(10) Uani 1 1 d . . .
H5 H 0.9862 0.9153 0.4958 0.077 Uiso 1 1 calc R . .
C6 C 0.7127(5) 0.9505(2) 0.5562(2) 0.0478(7) Uani 1 1 d . . .
C7 C 0.7372(4) 0.82309(17) 0.7118(2) 0.0395(6) Uani 1 1 d . . .
H7 H 0.7330 0.8764 0.7516 0.047 Uiso 1 1 calc R . .
C8 C 0.9829(5) 0.7953(2) 0.7230(2) 0.0492(7) Uani 1 1 d . . .
H8A H 0.9962 0.7491 0.6743 0.059 Uiso 1 1 calc R . .
H8B H 1.0724 0.8433 0.7060 0.059 Uiso 1 1 calc R . .
C9 C 0.9193(5) 0.7088(2) 0.8661(2) 0.0430(6) Uani 1 1 d . . .
H9 H 0.9889 0.6875 0.9351 0.052 Uiso 1 1 calc R . .
C10 C 0.8542(5) 0.63344(19) 0.7921(2) 0.0460(7) Uani 1 1 d . . .
H10 H 0.9728 0.6175 0.7530 0.055 Uiso 1 1 calc R . .
C11 C 0.5636(6) 0.5370(2) 0.7985(3) 0.0619(9) Uani 1 1 d . . .
C12 C 0.6399(5) 0.66470(19) 0.7204(2) 0.0448(7) Uani 1 1 d . . .
H12 H 0.6534 0.6643 0.6462 0.054 Uiso 1 1 calc R . .
C13 C 0.6038(4) 0.75495(19) 0.7614(2) 0.0404(6) Uani 1 1 d . . .
H13 H 0.4446 0.7696 0.7526 0.048 Uiso 1 1 calc R . .
C14 C 0.4262(8) 0.5172(4) 0.8808(4) 0.0911(15) Uani 1 1 d . . .
H14A H 0.4118 0.5679 0.9212 0.137 Uiso 1 1 calc R . .
H14B H 0.4980 0.4728 0.9259 0.137 Uiso 1 1 calc R . .
H14C H 0.2805 0.4980 0.8482 0.137 Uiso 1 1 calc R . .
C15 C 0.5768(10) 0.4638(3) 0.7241(4) 0.1001(16) Uani 1 1 d . . .
H15A H 0.4349 0.4570 0.6792 0.150 Uiso 1 1 calc R . .
H15B H 0.6141 0.4119 0.7632 0.150 Uiso 1 1 calc R . .
H15C H 0.6899 0.4758 0.6826 0.150 Uiso 1 1 calc R . .
C16 C 0.6985(8) 0.8203(2) 0.9397(2) 0.0652(10) Uani 1 1 d . . .
H16A H 0.5592 0.8512 0.9188 0.078 Uiso 1 1 calc R . .
H16B H 0.8204 0.8585 0.9313 0.078 Uiso 1 1 calc R . .
C17 C 0.7200(6) 0.7946(2) 1.0519(2) 0.0506(7) Uani 1 1 d . . .
C18 C 0.9112(7) 0.8120(3) 1.1233(3) 0.0707(10) Uani 1 1 d . . .
H18 H 1.0310 0.8391 1.1006 0.085 Uiso 1 1 calc R . .
C19 C 0.9282(8) 0.7904(3) 1.2261(3) 0.0827(12) Uani 1 1 d . . .
H19 H 1.0592 0.8025 1.2724 0.099 Uiso 1 1 calc R . .
C20 C 0.7544(9) 0.7510(3) 1.2620(3) 0.0830(13) Uani 1 1 d . . .
H20 H 0.7664 0.7361 1.3322 0.100 Uiso 1 1 calc R . .
C21 C 0.5619(8) 0.7338(3) 1.1927(3) 0.0764(12) Uani 1 1 d . . .
H21 H 0.4417 0.7078 1.2163 0.092 Uiso 1 1 calc R . .
C22 C 0.5454(6) 0.7550(3) 1.0879(3) 0.0607(8) Uani 1 1 d . . .
H22 H 0.4151 0.7423 1.0414 0.073 Uiso 1 1 calc R . .
C23 C -0.1122(8) 0.5613(4) 1.1110(4) 0.0997(16) Uani 1 1 d . . .
H23A H -0.1727 0.5489 1.0383 0.120 Uiso 1 1 calc R . .
H23B H -0.1498 0.6204 1.1244 0.120 Uiso 1 1 calc R . .
Cl1 Cl -0.2411(3) 0.49571(13) 1.18850(17) 0.1378(7) Uani 1 1 d . . .
Cl2 Cl 0.1707(2) 0.55259(10) 1.12778(14) 0.1108(5) Uani 1 1 d . . .

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
S1 0.0523(4) 0.0544(4) 0.0363(3) 0.0083(3) 0.0032(3) -0.0024(4)
O1 0.0460(11) 0.099(2) 0.0672(13) 0.0317(15) -0.0056(10) -0.0101(14)
O2 0.1082(19) 0.0666(16) 0.0399(11) -0.0066(11) 0.0163(12) 0.0012(14)
O3 0.0401(10) 0.0632(14) 0.0537(11) 0.0106(10) -0.0033(9) -0.0082(11)
O4 0.0571(13) 0.0498(13) 0.0832(16) 0.0208(12) -0.0156(12) -0.0146(11)
O5 0.0659(13) 0.0402(11) 0.0572(12) 0.0120(10) -0.0066(10) 0.0003(11)
N1 0.0516(13) 0.0406(12) 0.0363(11) 0.0024(10) 0.0079(10) 0.0048(11)
C1 0.087(2) 0.065(2) 0.055(2) 0.0148(17) 0.0220(18) 0.011(2)
C2 0.133(4) 0.058(2) 0.062(2) 0.0098(19) 0.010(2) 0.016(3)
C3 0.108(3) 0.068(3) 0.072(3) 0.028(2) -0.004(2) -0.016(3)
C4 0.070(2) 0.104(4) 0.081(3) 0.042(3) 0.009(2) -0.016(3)
C5 0.0548(18) 0.077(3) 0.0610(19) 0.0265(18) 0.0129(15) 0.0039(18)
C6 0.0526(16) 0.0524(18) 0.0374(14) 0.0112(13) 0.0045(12) 0.0043(14)
C7 0.0432(14) 0.0396(15) 0.0368(12) 0.0032(11) 0.0103(11) 0.0012(12)
C8 0.0407(14) 0.0605(19) 0.0470(15) 0.0114(14) 0.0088(12) -0.0029(14)
C9 0.0419(14) 0.0461(15) 0.0385(14) 0.0033(12) -0.0003(11) 0.0017(13)
C10 0.0508(15) 0.0416(16) 0.0450(15) 0.0030(12) 0.0070(12) 0.0075(13)
C11 0.072(2) 0.0419(16) 0.0628(19) 0.0087(16) -0.0147(16) -0.0109(16)
C12 0.0477(15) 0.0424(16) 0.0412(14) 0.0035(12) -0.0011(12) -0.0002(13)
C13 0.0373(13) 0.0429(15) 0.0412(14) 0.0082(12) 0.0077(11) 0.0058(12)
C14 0.082(3) 0.102(4) 0.087(3) 0.034(3) 0.005(2) -0.019(3)
C15 0.133(4) 0.057(2) 0.096(3) -0.017(2) -0.022(3) -0.005(3)
C16 0.112(3) 0.0428(17) 0.0435(16) 0.0021(13) 0.0210(18) 0.0131(19)
C17 0.070(2) 0.0418(16) 0.0427(15) 0.0002(13) 0.0176(14) 0.0124(15)
C18 0.074(2) 0.074(2) 0.067(2) -0.0021(19) 0.0185(19) -0.010(2)
C19 0.088(3) 0.095(3) 0.059(2) -0.003(2) -0.004(2) 0.004(3)
C20 0.125(4) 0.084(3) 0.0425(18) 0.0029(19) 0.021(2) 0.014(3)
C21 0.099(3) 0.075(3) 0.064(2) 0.001(2) 0.040(2) -0.003(2)
C22 0.0656(19) 0.060(2) 0.0564(18) -0.0050(16) 0.0094(15) 0.0030(17)
C23 0.096(3) 0.113(4) 0.090(3) 0.034(3) 0.018(3) 0.020(3)
Cl1 0.1158(10) 0.1223(12) 0.1793(17) 0.0644(13) 0.0370(10) -0.0034(9)
Cl2 0.0921(8) 0.0961(9) 0.1470(13) 0.0088(9) 0.0282(8) 0.0011(7)

_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
S1 O2 1.432(3) . ?
S1 O1 1.434(2) . ?
S1 C6 1.767(3) . ?
S1 C7 1.788(3) . ?
O3 C9 1.419(4) . ?
O3 C8 1.430(4) . ?
O4 C12 1.418(4) . ?
O4 C11 1.421(4) . ?
O5 C11 1.423(4) . ?
O5 C10 1.426(4) . ?
N1 C9 1.446(4) . ?
N1 C16 1.462(4) . ?
N1 C13 1.463(4) . ?
C1 C6 1.375(5) . ?
C1 C2 1.388(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(5) . ?
C5 H5 0.9300 . ?
C7 C8 1.535(4) . ?
C7 C13 1.539(4) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.523(4) . ?
C9 H9 0.9800 . ?
C10 C12 1.542(4) . ?
C10 H10 0.9800 . ?
C11 C14 1.493(6) . ?
C11 C15 1.502(6) . ?
C12 C13 1.531(4) . ?
C12 H12 0.9800 . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.493(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.374(5) . ?
C17 C18 1.382(5) . ?
C18 C19 1.361(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 Cl2 1.698(5) . ?
C23 Cl1 1.712(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?

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
O2 S1 O1 118.22(18) . . ?
O2 S1 C6 108.92(16) . . ?
O1 S1 C6 108.23(17) . . ?
O2 S1 C7 108.86(14) . . ?
O1 S1 C7 107.12(13) . . ?
C6 S1 C7 104.65(14) . . ?
C9 O3 C8 113.1(2) . . ?
C12 O4 C11 109.1(2) . . ?
C11 O5 C10 109.5(2) . . ?
C9 N1 C16 117.0(3) . . ?
C9 N1 C13 102.4(2) . . ?
C16 N1 C13 117.5(2) . . ?
C6 C1 C2 120.0(4) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 121.7(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.0(4) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C1 C6 C5 120.6(3) . . ?
C1 C6 S1 119.3(3) . . ?
C5 C6 S1 120.0(3) . . ?
C8 C7 C13 109.7(2) . . ?
C8 C7 S1 111.70(18) . . ?
C13 C7 S1 112.75(18) . . ?
C8 C7 H7 107.5 . . ?
C13 C7 H7 107.5 . . ?
S1 C7 H7 107.5 . . ?
O3 C8 C7 110.8(2) . . ?
O3 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O3 C9 N1 113.3(2) . . ?
O3 C9 C10 112.4(2) . . ?
N1 C9 C10 101.3(2) . . ?
O3 C9 H9 109.9 . . ?
N1 C9 H9 109.9 . . ?
C10 C9 H9 109.9 . . ?
O5 C10 C9 110.2(2) . . ?
O5 C10 C12 104.2(2) . . ?
C9 C10 C12 103.8(2) . . ?
O5 C10 H10 112.7 . . ?
C9 C10 H10 112.7 . . ?
C12 C10 H10 112.7 . . ?
O4 C11 O5 105.8(2) . . ?
O4 C11 C14 107.1(4) . . ?
O5 C11 C14 109.0(3) . . ?
O4 C11 C15 110.3(3) . . ?
O5 C11 C15 110.8(4) . . ?
C14 C11 C15 113.5(4) . . ?
O4 C12 C13 108.8(2) . . ?
O4 C12 C10 105.4(2) . . ?
C13 C12 C10 103.7(2) . . ?
O4 C12 H12 112.8 . . ?
C13 C12 H12 112.8 . . ?
C10 C12 H12 112.8 . . ?
N1 C13 C12 100.8(2) . . ?
N1 C13 C7 108.8(2) . . ?
C12 C13 C7 111.8(2) . . ?
N1 C13 H13 111.7 . . ?
C12 C13 H13 111.7 . . ?
C7 C13 H13 111.7 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 111.4(3) . . ?
N1 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
N1 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C22 C17 C18 117.9(3) . . ?
C22 C17 C16 120.4(3) . . ?
C18 C17 C16 121.7(3) . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 119.0(4) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.6(4) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
Cl2 C23 Cl1 115.5(3) . . ?
Cl2 C23 H23A 108.4 . . ?
Cl1 C23 H23A 108.4 . . ?
Cl2 C23 H23B 108.4 . . ?
Cl1 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?

_diffrn_measured_fraction_theta_max 0.929
_diffrn_reflns_theta_full        67.01
_diffrn_measured_fraction_theta_full 0.929
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.038