# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1012733'
_audit_update_record             
;
2016-02-24 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H14 O3'
_chemical_formula_weight         254.27

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   9.6276(13)
_cell_length_b                   9.6187(13)
_cell_length_c                   14.414(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.581(2)
_cell_angle_gamma                90.00
_cell_volume                     1319.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3021
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9809
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_process_details   (SADABS,Sheldrick)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11162
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         27.63
_reflns_number_total             3061
_reflns_number_gt                1900
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0507P)²+0.1575P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3061
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_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
O1 O 0.88801(12) 0.62052(14) 0.23695(8) 0.0714(4) Uani 1 1 d . . .
C1 C 0.7189(2) 0.6749(2) -0.10719(12) 0.0714(5) Uani 1 1 d . . .
H1A H 0.7073 0.6891 -0.1717 0.086 Uiso 1 1 calc R . .
C2 C 0.8518(2) 0.6680(2) -0.05663(12) 0.0734(5) Uani 1 1 d . . .
H2A H 0.9300 0.6770 -0.0871 0.088 Uiso 1 1 calc R . .
O3 O 0.66964(14) 0.78350(13) 0.33773(8) 0.0737(4) Uani 1 1 d . . .
C3 C 0.86918(18) 0.64759(19) 0.03942(12) 0.0626(5) Uani 1 1 d . . .
H3A H 0.9590 0.6439 0.0736 0.075 Uiso 1 1 calc R . .
C4 C 0.75359(16) 0.63288(16) 0.08430(10) 0.0487(4) Uani 1 1 d . . .
C5 C 0.62045(16) 0.63925(17) 0.03308(10) 0.0549(4) Uani 1 1 d . . .
H5A H 0.5421 0.6289 0.0632 0.066 Uiso 1 1 calc R . .
C6 C 0.60349(19) 0.6609(2) -0.06256(11) 0.0651(5) Uani 1 1 d . . .
H6A H 0.5137 0.6659 -0.0968 0.078 Uiso 1 1 calc R . .
C7 C 0.77677(17) 0.60752(17) 0.18705(10) 0.0525(4) Uani 1 1 d . . .
C8 C 0.67344(18) 0.53874(17) 0.31782(10) 0.0548(4) Uani 1 1 d . . .
H8A H 0.7510 0.4735 0.3355 0.066 Uiso 1 1 calc R . .
C9 C 0.5367(2) 0.4733(2) 0.33440(12) 0.0731(5) Uani 1 1 d . . .
H9A H 0.5216 0.3890 0.2987 0.110 Uiso 1 1 calc R . .
H9B H 0.4608 0.5367 0.3151 0.110 Uiso 1 1 calc R . .
H9C H 0.5408 0.4527 0.3999 0.110 Uiso 1 1 calc R . .
C10 C 0.70006(16) 0.67194(17) 0.37413(10) 0.0514(4) Uani 1 1 d . . .
C11 C 0.75591(15) 0.66128(17) 0.47595(10) 0.0487(4) Uani 1 1 d . . .
C12 C 0.74544(17) 0.77645(19) 0.53209(11) 0.0576(4) Uani 1 1 d . . .
H12A H 0.7020 0.8568 0.5062 0.069 Uiso 1 1 calc R . .
C13 C 0.7991(2) 0.7726(2) 0.62642(12) 0.0699(5) Uani 1 1 d . . .
H13A H 0.7894 0.8494 0.6642 0.084 Uiso 1 1 calc R . .
C14 C 0.8669(2) 0.6557(2) 0.66457(12) 0.0733(6) Uani 1 1 d . . .
H14A H 0.9062 0.6546 0.7276 0.088 Uiso 1 1 calc R . .
C15 C 0.8768(2) 0.5412(2) 0.61020(12) 0.0746(5) Uani 1 1 d . . .
H15A H 0.9214 0.4616 0.6364 0.090 Uiso 1 1 calc R . .
C16 C 0.82075(19) 0.54311(19) 0.51631(11) 0.0641(5) Uani 1 1 d . . .
H16A H 0.8266 0.4642 0.4798 0.077 Uiso 1 1 calc R . .
O2 O 0.65891(11) 0.56823(12) 0.21895(6) 0.0545(3) 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
O1 0.0567(7) 0.0935(10) 0.0577(7) 0.0067(6) -0.0122(6) -0.0049(7)
C1 0.0791(14) 0.0918(14) 0.0438(9) 0.0022(9) 0.0107(9) -0.0098(11)
C2 0.0656(12) 0.0981(15) 0.0601(10) -0.0006(10) 0.0213(9) -0.0141(11)
O3 0.1030(10) 0.0616(8) 0.0513(6) 0.0062(6) -0.0054(6) 0.0146(7)
C3 0.0488(10) 0.0800(12) 0.0583(10) -0.0045(8) 0.0061(8) -0.0052(9)
C4 0.0488(9) 0.0519(9) 0.0445(8) -0.0036(7) 0.0038(7) -0.0007(7)
C5 0.0480(9) 0.0734(11) 0.0431(8) -0.0001(7) 0.0061(7) 0.0001(8)
C6 0.0599(11) 0.0862(13) 0.0464(9) 0.0032(8) -0.0011(8) -0.0018(9)
C7 0.0533(10) 0.0557(10) 0.0459(8) -0.0008(7) -0.0012(7) 0.0036(8)
C8 0.0648(11) 0.0606(10) 0.0363(8) 0.0047(7) -0.0012(7) 0.0051(8)
C9 0.0840(13) 0.0815(13) 0.0519(10) 0.0080(9) 0.0044(9) -0.0179(11)
C10 0.0515(9) 0.0585(10) 0.0428(8) 0.0043(7) 0.0024(7) 0.0056(8)
C11 0.0446(9) 0.0600(10) 0.0405(8) 0.0007(7) 0.0026(6) 0.0001(7)
C12 0.0552(10) 0.0646(11) 0.0527(9) -0.0030(8) 0.0078(7) -0.0043(8)
C13 0.0733(13) 0.0866(14) 0.0499(9) -0.0159(9) 0.0091(9) -0.0132(11)
C14 0.0656(12) 0.1124(17) 0.0393(9) 0.0010(10) -0.0009(8) -0.0116(11)
C15 0.0770(13) 0.0924(14) 0.0499(10) 0.0095(10) -0.0054(9) 0.0126(11)
C16 0.0730(12) 0.0707(12) 0.0449(9) 0.0014(8) -0.0033(8) 0.0141(9)
O2 0.0534(7) 0.0717(8) 0.0366(5) 0.0014(5) 0.0009(5) 0.0001(5)

_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 C7 1.2042(18) . ?
C1 C6 1.371(2) . ?
C1 C2 1.377(3) . ?
C2 C3 1.383(2) . ?
O3 C10 1.2111(18) . ?
C3 C4 1.375(2) . ?
C4 C5 1.382(2) . ?
C4 C7 1.485(2) . ?
C5 C6 1.379(2) . ?
C7 O2 1.3408(19) . ?
C8 O2 1.4392(16) . ?
C8 C9 1.510(2) . ?
C8 C10 1.518(2) . ?
C10 C11 1.489(2) . ?
C11 C16 1.383(2) . ?
C11 C12 1.384(2) . ?
C12 C13 1.381(2) . ?
C13 C14 1.373(3) . ?
C14 C15 1.363(3) . ?
C15 C16 1.380(2) . ?

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
C6 C1 C2 120.08(16) . . ?
C1 C2 C3 120.05(16) . . ?
C4 C3 C2 119.97(16) . . ?
C3 C4 C5 119.68(14) . . ?
C3 C4 C7 118.32(14) . . ?
C5 C4 C7 121.99(14) . . ?
C6 C5 C4 120.18(15) . . ?
C1 C6 C5 120.03(16) . . ?
O1 C7 O2 123.18(14) . . ?
O1 C7 C4 124.52(15) . . ?
O2 C7 C4 112.30(13) . . ?
O2 C8 C9 106.30(12) . . ?
O2 C8 C10 110.30(12) . . ?
C9 C8 C10 110.41(14) . . ?
O3 C10 C11 121.09(14) . . ?
O3 C10 C8 120.37(13) . . ?
C11 C10 C8 118.44(13) . . ?
C16 C11 C12 118.66(14) . . ?
C16 C11 C10 123.04(14) . . ?
C12 C11 C10 118.28(14) . . ?
C13 C12 C11 120.33(16) . . ?
C14 C13 C12 120.11(17) . . ?
C15 C14 C13 120.08(16) . . ?
C14 C15 C16 120.14(18) . . ?
C15 C16 C11 120.64(16) . . ?
C7 O2 C8 115.65(11) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.107
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.036
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1012734'
_audit_update_record             
;
2016-02-24 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H15 Cl O3'
_chemical_formula_weight         302.74

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                   30.178(7)
_cell_length_b                   5.9458(13)
_cell_length_c                   20.531(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.902(2)
_cell_angle_gamma                90.00
_cell_volume                     3093.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2938
_cell_measurement_theta_min      2.3630
_cell_measurement_theta_max      23.1227

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9510
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_process_details   (SADABS,Sheldrick)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12724
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.54
_reflns_number_total             3546
_reflns_number_gt                2034
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0530P)²+1.1156P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3546
_refine_ls_number_parameters     190
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1352
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.018
_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
Cl1 Cl 1.17773(3) 0.82850(13) 0.43057(4) 0.0962(3) Uani 1 1 d U . .
O2 O 0.98686(5) 0.1086(2) 0.35069(8) 0.0575(4) Uani 1 1 d U . .
O3 O 0.88970(7) 0.2777(3) 0.28836(12) 0.0968(6) Uani 1 1 d U . .
O1 O 0.99567(7) 0.2658(3) 0.45570(10) 0.0879(6) Uani 1 1 d U . .
C8 C 0.94651(8) -0.0353(3) 0.34556(12) 0.0561(5) Uani 1 1 d U . .
H5 H 0.9598 -0.1117 0.3952 0.067 Uiso 1 1 calc R . .
C4 C 1.04954(7) 0.3969(3) 0.41183(11) 0.0504(5) Uani 1 1 d U . .
C7 C 1.00822(8) 0.2551(4) 0.40929(13) 0.0568(5) Uani 1 1 d U . .
C11 C 0.85966(7) 0.0137(3) 0.34147(11) 0.0538(5) Uani 1 1 d U . .
C1 C 1.12768(8) 0.6619(4) 0.42255(12) 0.0584(5) Uani 1 1 d U . .
C10 C 0.89779(8) 0.1019(3) 0.32324(13) 0.0599(6) Uani 1 1 d U . .
C2 C 1.10463(8) 0.7242(4) 0.46203(12) 0.0601(5) Uani 1 1 d U . .
H1 H 1.1152 0.8546 0.4918 0.072 Uiso 1 1 calc R . .
C16 C 0.86597(8) -0.1904(3) 0.37809(13) 0.0618(6) Uani 1 1 d U . .
H12 H 0.8953 -0.2793 0.3925 0.074 Uiso 1 1 calc R . .
C5 C 1.07256(8) 0.3401(4) 0.37146(12) 0.0584(5) Uani 1 1 d U . .
H4 H 1.0612 0.2128 0.3401 0.070 Uiso 1 1 calc R . .
C12 C 0.81540(9) 0.1400(4) 0.32111(13) 0.0659(6) Uani 1 1 d U . .
H9 H 0.8101 0.2774 0.2963 0.079 Uiso 1 1 calc R . .
C3 C 1.06560(8) 0.5899(4) 0.45674(12) 0.0570(5) Uani 1 1 d U . .
H2 H 1.0499 0.6292 0.4836 0.068 Uiso 1 1 calc R . .
C6 C 1.11241(8) 0.4718(4) 0.37747(13) 0.0643(6) Uani 1 1 d U . .
H3 H 1.1286 0.4321 0.3514 0.077 Uiso 1 1 calc R . .
C15 C 0.82899(9) -0.2629(4) 0.39339(14) 0.0697(6) Uani 1 1 d U . .
H11 H 0.8339 -0.4007 0.4178 0.084 Uiso 1 1 calc R . .
C14 C 0.78509(9) -0.1366(4) 0.37341(13) 0.0669(6) Uani 1 1 d U . .
C13 C 0.77895(9) 0.0657(5) 0.33700(14) 0.0754(7) Uani 1 1 d U . .
H10 H 0.7496 0.1542 0.3228 0.090 Uiso 1 1 calc R . .
C9 C 0.93425(11) -0.2048(4) 0.28313(15) 0.0766(7) Uani 1 1 d U . .
H7 H 0.9654 -0.2907 0.2983 0.115 Uiso 1 1 calc R . .
H6 H 0.9228 -0.1277 0.2354 0.115 Uiso 1 1 calc R . .
H8 H 0.9068 -0.3039 0.2760 0.115 Uiso 1 1 calc R . .
C17 C 0.74553(10) -0.2192(6) 0.39137(17) 0.1003(9) Uani 1 1 d U . .
H14 H 0.7176 -0.1113 0.3733 0.150 Uiso 1 1 calc R . .
H15 H 0.7627 -0.2383 0.4464 0.150 Uiso 1 1 calc R . .
H13 H 0.7312 -0.3606 0.3659 0.150 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 0.0720(4) 0.1075(6) 0.1130(6) -0.0081(4) 0.0526(4) -0.0344(4)
O2 0.0616(8) 0.0602(9) 0.0587(9) -0.0093(7) 0.0379(7) -0.0164(7)
O3 0.0808(12) 0.0685(11) 0.1391(16) 0.0467(11) 0.0585(12) 0.0056(9)
O1 0.1059(13) 0.0993(13) 0.0990(13) -0.0356(11) 0.0819(12) -0.0403(11)
C8 0.0586(12) 0.0506(11) 0.0596(13) 0.0039(10) 0.0324(11) -0.0085(9)
C4 0.0478(11) 0.0539(12) 0.0523(12) -0.0011(10) 0.0290(10) -0.0018(9)
C7 0.0578(12) 0.0595(13) 0.0621(13) -0.0060(11) 0.0385(11) -0.0064(10)
C11 0.0487(11) 0.0471(11) 0.0550(12) 0.0009(10) 0.0212(9) -0.0055(9)
C1 0.0451(11) 0.0657(14) 0.0596(13) 0.0073(11) 0.0254(10) -0.0052(10)
C10 0.0572(12) 0.0476(12) 0.0661(14) 0.0058(10) 0.0279(11) -0.0084(9)
C2 0.0548(12) 0.0589(13) 0.0566(13) -0.0054(10) 0.0239(11) -0.0082(10)
C16 0.0547(12) 0.0554(12) 0.0741(15) 0.0103(11) 0.0342(12) -0.0013(10)
C5 0.0620(12) 0.0565(12) 0.0674(14) -0.0100(11) 0.0421(12) -0.0071(10)
C12 0.0623(13) 0.0562(13) 0.0695(15) 0.0066(11) 0.0295(12) 0.0041(10)
C3 0.0542(12) 0.0652(13) 0.0535(12) -0.0066(10) 0.0304(10) -0.0026(10)
C6 0.0626(13) 0.0695(14) 0.0754(15) -0.0030(12) 0.0471(12) -0.0035(11)
C15 0.0654(14) 0.0671(14) 0.0756(15) 0.0088(12) 0.0376(13) -0.0105(12)
C14 0.0530(12) 0.0784(16) 0.0661(14) -0.0079(12) 0.0303(11) -0.0139(11)
C13 0.0531(13) 0.0840(17) 0.0817(17) -0.0065(14) 0.0318(13) 0.0030(12)
C9 0.0923(17) 0.0577(14) 0.0836(17) -0.0115(13) 0.0502(15) -0.0178(12)
C17 0.0737(17) 0.132(2) 0.108(2) -0.0082(19) 0.0579(17) -0.0235(17)

_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
Cl1 C1 1.738(2) . ?
O2 C7 1.334(2) . ?
O2 C8 1.445(2) . ?
O3 C10 1.215(2) . ?
O1 C7 1.203(2) . ?
C8 C9 1.510(3) . ?
C8 C10 1.518(3) . ?
C4 C5 1.382(3) . ?
C4 C3 1.384(3) . ?
C4 C7 1.483(3) . ?
C11 C12 1.384(3) . ?
C11 C16 1.385(3) . ?
C11 C10 1.486(3) . ?
C1 C6 1.372(3) . ?
C1 C2 1.375(3) . ?
C2 C3 1.377(3) . ?
C16 C15 1.382(3) . ?
C5 C6 1.383(3) . ?
C12 C13 1.379(3) . ?
C15 C14 1.377(3) . ?
C14 C13 1.375(3) . ?
C14 C17 1.510(3) . ?

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
C7 O2 C8 115.32(15) . . ?
O2 C8 C9 105.40(16) . . ?
O2 C8 C10 110.10(16) . . ?
C9 C8 C10 110.59(18) . . ?
C5 C4 C3 119.59(18) . . ?
C5 C4 C7 121.82(18) . . ?
C3 C4 C7 118.58(18) . . ?
O1 C7 O2 122.91(19) . . ?
O1 C7 C4 124.2(2) . . ?
O2 C7 C4 112.84(17) . . ?
C12 C11 C16 117.68(19) . . ?
C12 C11 C10 119.01(19) . . ?
C16 C11 C10 123.31(19) . . ?
C6 C1 C2 121.82(19) . . ?
C6 C1 Cl1 119.31(17) . . ?
C2 C1 Cl1 118.87(18) . . ?
O3 C10 C11 121.1(2) . . ?
O3 C10 C8 119.46(19) . . ?
C11 C10 C8 119.35(17) . . ?
C1 C2 C3 118.8(2) . . ?
C15 C16 C11 120.4(2) . . ?
C4 C5 C6 120.3(2) . . ?
C13 C12 C11 121.2(2) . . ?
C2 C3 C4 120.53(19) . . ?
C1 C6 C5 118.92(19) . . ?
C14 C15 C16 121.8(2) . . ?
C13 C14 C15 117.6(2) . . ?
C13 C14 C17 121.8(2) . . ?
C15 C14 C17 120.7(2) . . ?
C14 C13 C12 121.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.034
