# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

 
data_shelxl 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ?
_chemical_melting_point           ? 
_chemical_formula_moiety          'C14 H17 Cl O2'  
_chemical_formula_sum             'C14 H17 Cl O2' 
_chemical_formula_weight          252.73
 
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' 
 '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            ? 
_symmetry_space_group_name_H-M    'p_1'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 
_cell_length_a                    4.433(6) 
_cell_length_b                    13.761(10) 
_cell_length_c                    10.298(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  92.05(12) 
_cell_angle_gamma                 90.00 
_cell_volume                      627.8(11) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     575 
_cell_measurement_theta_min       2.9545 
_cell_measurement_theta_max       28.7268 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.3 
_exptl_crystal_size_mid           0.2 
_exptl_crystal_size_min           0.1 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.326 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              264 
_exptl_absorpt_coefficient_mu     0.291 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.33311 
_exptl_absorpt_correction_T_max   1.00000 
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
; 
 
_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   'Xcalibur, Eos' 
_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             2719 
_diffrn_reflns_av_R_equivalents   0.0178 
_diffrn_reflns_av_sigmaI/netI     0.0428 
_diffrn_reflns_limit_h_min        -5 
_diffrn_reflns_limit_h_max        5 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          2.96 
_diffrn_reflns_theta_max          28.79 
_reflns_number_total              2536 
_reflns_number_gt                 1925 
_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)+(0.0718P)²+0.0498P] 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_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.03(10) 
_refine_ls_number_reflns          2536 
_refine_ls_number_parameters      307 
_refine_ls_number_restraints      3 
_refine_ls_R_factor_all           0.0657 
_refine_ls_R_factor_gt            0.0459 
_refine_ls_wR_factor_ref          0.1344 
_refine_ls_wR_factor_gt           0.1124 
_refine_ls_goodness_of_fit_ref    0.982 
_refine_ls_restrained_S_all       0.981 
_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 
Cl01 Cl 1.4298(4) -0.15144(13) 0.18822(16) 0.0737(5) Uani 1 1 d . . . 
Cl02 Cl 0.1698(4) 0.34818(13) 0.73389(16) 0.0746(5) Uani 1 1 d . . . 
CL03 C 0.6847(13) 0.3329(4) 0.2794(5) 0.0504(14) Uani 1 1 d . . . 
O004 O 0.6867(8) 0.0214(2) 0.5870(3) 0.0494(9) Uani 1 1 d . . . 
O005 O 0.9098(7) 0.5213(2) 0.3347(3) 0.0487(9) Uani 1 1 d . . . 
O006 C 1.1716(11) -0.1579(4) 0.4229(5) 0.0432(13) Uani 1 1 d . . . 
O007 O 0.9927(10) -0.2506(3) 0.6702(4) 0.0716(12) Uani 1 1 d . . . 
O008 C 0.8639(10) -0.0244(3) 0.4990(5) 0.0422(12) Uani 1 1 d . . . 
O009 C 0.7338(11) 0.4756(4) 0.4225(5) 0.0437(12) Uani 1 1 d . . . 
C010 O 0.6051(10) 0.2495(3) 0.2527(4) 0.0746(13) Uani 1 1 d . . . 
C011 C 0.6094(11) 0.3831(4) 0.4014(5) 0.0436(12) Uani 1 1 d . . . 
C012 C 0.5060(12) 0.4904(4) 0.6312(5) 0.0499(13) Uani 1 1 d . . . 
C013 C 0.9871(11) -0.1167(3) 0.5214(5) 0.0411(12) Uani 1 1 d . . . 
C014 C 1.0902(12) -0.0104(4) 0.2915(5) 0.0497(14) Uani 1 1 d . . . 
C015 C 0.9728(11) 0.4773(4) 0.2192(5) 0.0498(13) Uani 1 1 d . . . 
C016 C 0.6863(11) 0.5289(4) 0.5353(5) 0.0473(13) Uani 1 1 d . . . 
H016 H 0.7743 0.5898 0.5466 0.057 Uiso 1 1 calc R . . 
C017 C 0.6260(12) -0.0242(4) 0.7022(5) 0.0505(14) Uani 1 1 d . . . 
C018 C 0.4275(12) 0.3423(4) 0.4988(6) 0.0440(13) Uani 1 1 d . . . 
C019 C 1.2131(11) -0.1030(4) 0.3128(5) 0.0500(14) Uani 1 1 d . . . 
C020 C 0.8676(11) 0.3887(4) 0.1891(5) 0.0517(13) Uani 1 1 d . . . 
C021 C 0.7296(12) -0.1126(4) 0.7332(5) 0.0504(13) Uani 1 1 d . . . 
C022 C 0.2846(13) 0.2423(4) 0.4842(6) 0.0624(16) Uani 1 1 d . . . 
H02A H 0.3349 0.2149 0.4020 0.094 Uiso 1 1 calc R . . 
H02B H 0.0693 0.2480 0.4884 0.094 Uiso 1 1 calc R . . 
H02C H 0.3594 0.2009 0.5531 0.094 Uiso 1 1 calc R . . 
C023 C 0.9128(12) 0.0283(4) 0.3863(5) 0.0471(13) Uani 1 1 d . . . 
H023 H 0.8263 0.0894 0.3748 0.057 Uiso 1 1 calc R . . 
C027 C 0.4601(15) 0.5470(5) 0.7526(6) 0.0717(18) Uani 1 1 d . . . 
H02D H 0.3311 0.5112 0.8082 0.107 Uiso 1 1 calc R . . 
H02E H 0.3682 0.6083 0.7309 0.107 Uiso 1 1 calc R . . 
H02F H 0.6516 0.5579 0.7967 0.107 Uiso 1 1 calc R . . 
C031 C 0.3848(12) 0.3965(4) 0.6084(5) 0.0508(13) Uani 1 1 d . . . 
C032 C 1.1370(16) 0.0479(5) 0.1690(6) 0.0742(19) Uani 1 1 d . . . 
H03A H 1.0351 0.1093 0.1750 0.111 Uiso 1 1 calc R . . 
H03B H 1.0567 0.0127 0.0951 0.111 Uiso 1 1 calc R . . 
H03C H 1.3489 0.0589 0.1593 0.111 Uiso 1 1 calc R . . 
C033 C 1.3160(14) -0.2575(4) 0.4387(6) 0.0651(16) Uani 1 1 d . . . 
H03D H 1.2625 -0.2850 0.5204 0.098 Uiso 1 1 calc R . . 
H03E H 1.5314 -0.2513 0.4364 0.098 Uiso 1 1 calc R . . 
H03F H 1.2452 -0.2991 0.3693 0.098 Uiso 1 1 calc R . . 
C034 C 0.9109(13) -0.1664(4) 0.6427(5) 0.0503(14) Uani 1 1 d . . . 
C900 C 0.9438(18) 0.3381(5) 0.0635(7) 0.081(2) Uani 1 1 d . . . 
H90A H 0.8494 0.2753 0.0603 0.121 Uiso 1 1 calc R . . 
H90B H 1.1586 0.3306 0.0600 0.121 Uiso 1 1 calc R . . 
H90C H 0.8715 0.3763 -0.0091 0.121 Uiso 1 1 calc R . . 
C555 C 0.6605(18) -0.1614(5) 0.8600(6) 0.077(2) Uani 1 1 d . . . 
H55A H 0.7547 -0.2242 0.8637 0.116 Uiso 1 1 calc R . . 
H55B H 0.4460 -0.1687 0.8659 0.116 Uiso 1 1 calc R . . 
H55C H 0.7368 -0.1222 0.9310 0.116 Uiso 1 1 calc R . . 
C666 C 0.4297(12) 0.0427(4) 0.7801(6) 0.0579(15) Uani 1 1 d . . . 
H66A H 0.3282 0.0049 0.8449 0.069 Uiso 1 1 calc R . . 
H66B H 0.2762 0.0714 0.7225 0.069 Uiso 1 1 calc R . . 
C888 C 1.1629(13) 0.5433(4) 0.1416(6) 0.0617(16) Uani 1 1 d . . . 
H88A H 1.3160 0.5724 0.1989 0.074 Uiso 1 1 calc R . . 
H88B H 1.2656 0.5051 0.0775 0.074 Uiso 1 1 calc R . . 
C777 C 0.6101(15) 0.1235(5) 0.8475(7) 0.081(2) Uani 1 1 d . . . 
H77A H 0.4762 0.1646 0.8941 0.122 Uiso 1 1 calc R . . 
H77B H 0.7107 0.1613 0.7837 0.122 Uiso 1 1 calc R . . 
H77C H 0.7572 0.0956 0.9072 0.122 Uiso 1 1 calc R . . 
C999 C 0.9906(15) 0.6223(5) 0.0735(7) 0.0749(19) Uani 1 1 d . . . 
H99A H 1.1267 0.6621 0.0263 0.112 Uiso 1 1 calc R . . 
H99B H 0.8911 0.6615 0.1362 0.112 Uiso 1 1 calc R . . 
H99C H 0.8428 0.5944 0.0142 0.112 Uiso 1 1 calc R . . 
 
 
_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 
Cl01 C019 1.761(5) . ? 
Cl02 C031 1.763(6) . ? 
CL03 C010 1.229(6) . ? 
CL03 C020 1.472(8) . ? 
CL03 C011 1.482(7) . ? 
O004 C017 1.377(6) . ? 
O004 O008 1.374(6) . ? 
O005 C015 1.372(6) . ? 
O005 O009 1.368(6) . ? 
O006 C019 1.380(8) . ? 
O006 C013 1.442(7) . ? 
O006 C033 1.518(8) . ? 
O007 C034 1.245(7) . ? 
O008 C023 1.392(7) . ? 
O008 C013 1.399(7) . ? 
O009 C011 1.401(6) . ? 
O009 C016 1.396(7) . ? 
C011 C018 1.424(7) . ? 
C012 C016 1.397(7) . ? 
C012 C031 1.415(7) . ? 
C012 C027 1.493(7) . ? 
C013 C034 1.473(7) . ? 
C014 C023 1.382(7) . ? 
C014 C019 1.400(8) . ? 
C014 C032 1.517(8) . ? 
C015 C020 1.337(7) . ? 
C015 C888 1.492(8) . ? 
C016 H016 0.9300 . ? 
C017 C021 1.335(8) . ? 
C017 C666 1.516(8) . ? 
C018 C031 1.372(8) . ? 
C018 C022 1.520(7) . ? 
C020 C900 1.517(8) . ? 
C021 C034 1.454(8) . ? 
C021 C555 1.509(8) . ? 
C022 H02A 0.9600 . ? 
C022 H02B 0.9600 . ? 
C022 H02C 0.9600 . ? 
C023 H023 0.9300 . ? 
C027 H02D 0.9600 . ? 
C027 H02E 0.9600 . ? 
C027 H02F 0.9600 . ? 
C032 H03A 0.9600 . ? 
C032 H03B 0.9600 . ? 
C032 H03C 0.9600 . ? 
C033 H03D 0.9600 . ? 
C033 H03E 0.9600 . ? 
C033 H03F 0.9600 . ? 
C900 H90A 0.9600 . ? 
C900 H90B 0.9600 . ? 
C900 H90C 0.9600 . ? 
C555 H55A 0.9600 . ? 
C555 H55B 0.9600 . ? 
C555 H55C 0.9600 . ? 
C666 C777 1.522(8) . ? 
C666 H66A 0.9700 . ? 
C666 H66B 0.9700 . ? 
C888 C999 1.489(9) . ? 
C888 H88A 0.9700 . ? 
C888 H88B 0.9700 . ? 
C777 H77A 0.9600 . ? 
C777 H77B 0.9600 . ? 
C777 H77C 0.9600 . ? 
C999 H99A 0.9600 . ? 
C999 H99B 0.9600 . ? 
C999 H99C 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 
C010 CL03 C020 120.4(5) . . ? 
C010 CL03 C011 123.5(5) . . ? 
C020 CL03 C011 116.0(4) . . ? 
C017 O004 O008 119.5(4) . . ? 
C015 O005 O009 120.5(4) . . ? 
C019 O006 C013 117.3(5) . . ? 
C019 O006 C033 120.9(5) . . ? 
C013 O006 C033 121.8(5) . . ? 
O004 O008 C023 114.9(5) . . ? 
O004 O008 C013 122.5(5) . . ? 
C023 O008 C013 122.6(4) . . ? 
O005 O009 C011 123.1(4) . . ? 
O005 O009 C016 114.5(4) . . ? 
C011 O009 C016 122.4(5) . . ? 
O009 C011 C018 118.6(4) . . ? 
O009 C011 CL03 117.1(5) . . ? 
C018 C011 CL03 124.3(4) . . ? 
C016 C012 C031 116.9(4) . . ? 
C016 C012 C027 119.5(5) . . ? 
C031 C012 C027 123.6(5) . . ? 
O008 C013 O006 118.0(4) . . ? 
O008 C013 C034 117.4(5) . . ? 
O006 C013 C034 124.6(5) . . ? 
C023 C014 C019 118.0(5) . . ? 
C023 C014 C032 118.8(6) . . ? 
C019 C014 C032 123.2(5) . . ? 
C020 C015 O005 121.6(5) . . ? 
C020 C015 C888 129.1(5) . . ? 
O005 C015 C888 109.3(5) . . ? 
C012 C016 O009 119.7(4) . . ? 
C012 C016 H016 120.1 . . ? 
O009 C016 H016 120.1 . . ? 
C021 C017 O004 123.1(5) . . ? 
C021 C017 C666 128.8(5) . . ? 
O004 C017 C666 108.2(5) . . ? 
C031 C018 C011 117.6(4) . . ? 
C031 C018 C022 120.3(5) . . ? 
C011 C018 C022 122.1(5) . . ? 
O006 C019 C014 124.3(5) . . ? 
O006 C019 Cl01 118.9(4) . . ? 
C014 C019 Cl01 116.7(4) . . ? 
C015 C020 CL03 121.6(4) . . ? 
C015 C020 C900 122.0(6) . . ? 
CL03 C020 C900 116.3(5) . . ? 
C017 C021 C034 120.2(5) . . ? 
C017 C021 C555 122.2(5) . . ? 
C034 C021 C555 117.5(6) . . ? 
C018 C022 H02A 109.5 . . ? 
C018 C022 H02B 109.5 . . ? 
H02A C022 H02B 109.5 . . ? 
C018 C022 H02C 109.5 . . ? 
H02A C022 H02C 109.5 . . ? 
H02B C022 H02C 109.5 . . ? 
C014 C023 O008 119.8(5) . . ? 
C014 C023 H023 120.1 . . ? 
O008 C023 H023 120.1 . . ? 
C012 C027 H02D 109.5 . . ? 
C012 C027 H02E 109.5 . . ? 
H02D C027 H02E 109.5 . . ? 
C012 C027 H02F 109.5 . . ? 
H02D C027 H02F 109.5 . . ? 
H02E C027 H02F 109.5 . . ? 
C018 C031 C012 124.8(5) . . ? 
C018 C031 Cl02 119.4(4) . . ? 
C012 C031 Cl02 115.8(4) . . ? 
C014 C032 H03A 109.5 . . ? 
C014 C032 H03B 109.5 . . ? 
H03A C032 H03B 109.5 . . ? 
C014 C032 H03C 109.5 . . ? 
H03A C032 H03C 109.5 . . ? 
H03B C032 H03C 109.5 . . ? 
O006 C033 H03D 109.5 . . ? 
O006 C033 H03E 109.5 . . ? 
H03D C033 H03E 109.5 . . ? 
O006 C033 H03F 109.5 . . ? 
H03D C033 H03F 109.5 . . ? 
H03E C033 H03F 109.5 . . ? 
O007 C034 C021 119.4(5) . . ? 
O007 C034 C013 123.4(5) . . ? 
C021 C034 C013 117.1(5) . . ? 
C020 C900 H90A 109.5 . . ? 
C020 C900 H90B 109.5 . . ? 
H90A C900 H90B 109.5 . . ? 
C020 C900 H90C 109.5 . . ? 
H90A C900 H90C 109.5 . . ? 
H90B C900 H90C 109.5 . . ? 
C021 C555 H55A 109.5 . . ? 
C021 C555 H55B 109.5 . . ? 
H55A C555 H55B 109.5 . . ? 
C021 C555 H55C 109.5 . . ? 
H55A C555 H55C 109.5 . . ? 
H55B C555 H55C 109.5 . . ? 
C017 C666 C777 112.5(5) . . ? 
C017 C666 H66A 109.1 . . ? 
C777 C666 H66A 109.1 . . ? 
C017 C666 H66B 109.1 . . ? 
C777 C666 H66B 109.1 . . ? 
H66A C666 H66B 107.8 . . ? 
C999 C888 C015 114.0(5) . . ? 
C999 C888 H88A 108.7 . . ? 
C015 C888 H88A 108.7 . . ? 
C999 C888 H88B 108.7 . . ? 
C015 C888 H88B 108.7 . . ? 
H88A C888 H88B 107.6 . . ? 
C666 C777 H77A 109.5 . . ? 
C666 C777 H77B 109.5 . . ? 
H77A C777 H77B 109.5 . . ? 
C666 C777 H77C 109.5 . . ? 
H77A C777 H77C 109.5 . . ? 
H77B C777 H77C 109.5 . . ? 
C888 C999 H99A 109.5 . . ? 
C888 C999 H99B 109.5 . . ? 
H99A C999 H99B 109.5 . . ? 
C888 C999 H99C 109.5 . . ? 
H99A C999 H99C 109.5 . . ? 
H99B C999 H99C 109.5 . . ? 
 
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 
C017 O004 O008 C023 -179.6(4) . . . . ? 
C017 O004 O008 C013 0.0(6) . . . . ? 
C015 O005 O009 C011 0.1(7) . . . . ? 
C015 O005 O009 C016 -179.6(4) . . . . ? 
O005 O009 C011 C018 -179.5(5) . . . . ? 
C016 O009 C011 C018 0.1(7) . . . . ? 
O005 O009 C011 CL03 2.1(7) . . . . ? 
C016 O009 C011 CL03 -178.2(5) . . . . ? 
C010 CL03 C011 O009 175.6(5) . . . . ? 
C020 CL03 C011 O009 -3.8(7) . . . . ? 
C010 CL03 C011 C018 -2.6(9) . . . . ? 
C020 CL03 C011 C018 178.0(5) . . . . ? 
O004 O008 C013 O006 -179.6(4) . . . . ? 
C023 O008 C013 O006 0.0(6) . . . . ? 
O004 O008 C013 C034 2.3(6) . . . . ? 
C023 O008 C013 C034 -178.1(5) . . . . ? 
C019 O006 C013 O008 -0.1(6) . . . . ? 
C033 O006 C013 O008 179.8(4) . . . . ? 
C019 O006 C013 C034 177.8(5) . . . . ? 
C033 O006 C013 C034 -2.3(7) . . . . ? 
O009 O005 C015 C020 -0.5(8) . . . . ? 
O009 O005 C015 C888 179.0(4) . . . . ? 
C031 C012 C016 O009 1.3(7) . . . . ? 
C027 C012 C016 O009 179.0(5) . . . . ? 
O005 O009 C016 C012 178.9(4) . . . . ? 
C011 O009 C016 C012 -0.8(8) . . . . ? 
O008 O004 C017 C021 -0.6(7) . . . . ? 
O008 O004 C017 C666 179.5(4) . . . . ? 
O009 C011 C018 C031 -0.1(7) . . . . ? 
CL03 C011 C018 C031 178.1(5) . . . . ? 
O009 C011 C018 C022 -179.8(5) . . . . ? 
CL03 C011 C018 C022 -1.6(8) . . . . ? 
C013 O006 C019 C014 0.5(7) . . . . ? 
C033 O006 C019 C014 -179.4(4) . . . . ? 
C013 O006 C019 Cl01 -178.6(3) . . . . ? 
C033 O006 C019 Cl01 1.5(7) . . . . ? 
C023 C014 C019 O006 -0.8(7) . . . . ? 
C032 C014 C019 O006 -179.4(5) . . . . ? 
C023 C014 C019 Cl01 178.4(4) . . . . ? 
C032 C014 C019 Cl01 -0.2(6) . . . . ? 
O005 C015 C020 CL03 -1.5(8) . . . . ? 
C888 C015 C020 CL03 179.1(5) . . . . ? 
O005 C015 C020 C900 -178.1(5) . . . . ? 
C888 C015 C020 C900 2.5(10) . . . . ? 
C010 CL03 C020 C015 -175.8(5) . . . . ? 
C011 CL03 C020 C015 3.6(8) . . . . ? 
C010 CL03 C020 C900 1.0(9) . . . . ? 
C011 CL03 C020 C900 -179.6(5) . . . . ? 
O004 C017 C021 C034 -1.3(8) . . . . ? 
C666 C017 C021 C034 178.6(5) . . . . ? 
O004 C017 C021 C555 180.0(5) . . . . ? 
C666 C017 C021 C555 -0.2(9) . . . . ? 
C019 C014 C023 O008 0.6(7) . . . . ? 
C032 C014 C023 O008 179.3(4) . . . . ? 
O004 O008 C023 C014 179.4(4) . . . . ? 
C013 O008 C023 C014 -0.2(7) . . . . ? 
C011 C018 C031 C012 0.6(8) . . . . ? 
C022 C018 C031 C012 -179.6(5) . . . . ? 
C011 C018 C031 Cl02 -178.3(4) . . . . ? 
C022 C018 C031 Cl02 1.4(8) . . . . ? 
C016 C012 C031 C018 -1.2(8) . . . . ? 
C027 C012 C031 C018 -178.9(6) . . . . ? 
C016 C012 C031 Cl02 177.8(4) . . . . ? 
C027 C012 C031 Cl02 0.1(7) . . . . ? 
C017 C021 C034 O007 -176.3(5) . . . . ? 
C555 C021 C034 O007 2.5(8) . . . . ? 
C017 C021 C034 C013 3.5(7) . . . . ? 
C555 C021 C034 C013 -177.7(5) . . . . ? 
O008 C013 C034 O007 175.9(5) . . . . ? 
O006 C013 C034 O007 -2.1(8) . . . . ? 
O008 C013 C034 C021 -3.9(6) . . . . ? 
O006 C013 C034 C021 178.1(4) . . . . ? 
C021 C017 C666 C777 101.7(7) . . . . ? 
O004 C017 C666 C777 -78.5(6) . . . . ? 
C020 C015 C888 C999 100.6(7) . . . . ? 
O005 C015 C888 C999 -78.8(6) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.667 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.975
_refine_diff_density_max    0.153 
_refine_diff_density_min   -0.169 
_refine_diff_density_rms    0.039 
