# Supplementary Material (ESI) for Perkin Transactions
# This journal is © The Royal Society of Chemistry 2002

data_str663 

_database_code_CSD	180415


_journal_coden_Cambridge      207

_publ_requested_journal       'Perkin Transactions 1'

loop_
_publ_author_name
'Roberts, B.'
'Cai, Yudong'
'Tocher, D.'

_publ_contact_author_name     	'Dr B Roberts'  
_publ_contact_author_address 
;
Department of Chemistry
University College London
20 Gordon Street
LONDON
WC1H OAJ
UK
;

_publ_contact_author_email       'B.P.ROBERTS@UCL.AC.UK'

_publ_section_title		
;
Carbohydrate-derived thiols as protic polarity-reversal catalysts
for enantioselective radical-chain reactions
;

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C34 H24 Cl4 O9 S' 
_chemical_formula_weight          750.39 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'S'  'S'   0.1246   0.1234 
'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    P21

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

_cell_length_a                    14.412(3) 
_cell_length_b                    9.096(2) 
_cell_length_c                    14.908(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  117.43(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      1734.6(6) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     22 
_cell_measurement_theta_min       7 
_cell_measurement_theta_max       15 

_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.76 
_exptl_crystal_size_mid           0.65 
_exptl_crystal_size_min           0.32 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.437 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              768 
_exptl_absorpt_coefficient_mu     0.455 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        P3 
_diffrn_measurement_method        2-theta 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         <1% 
_diffrn_reflns_number             3399 
_diffrn_reflns_av_R_equivalents   0.0353 
_diffrn_reflns_av_sigmaI/netI     0.0244 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          2.72 
_diffrn_reflns_theta_max          25.05 
_reflns_number_total              3265 
_reflns_number_observed           2737 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Nicolet P3' 
_computing_cell_refinement        NicoletP3 
_computing_data_reduction         XDISK 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     XP 
_computing_publication_material   CIFTAB 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 1 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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.
One Chlorine was disordered over two sites [Cl1a/Cl1b). The occupancies were
refined to convergence as part of the routine least-squares procedure.
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0882P)^2^+0.5645P] 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     fixed 
_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    -0.01(10) 
_refine_ls_number_reflns          3264 
_refine_ls_number_parameters      443 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0628 
_refine_ls_R_factor_obs           0.0490 
_refine_ls_wR_factor_all          0.1410 
_refine_ls_wR_factor_obs          0.1232 
_refine_ls_goodness_of_fit_all    1.015 
_refine_ls_goodness_of_fit_obs    1.020 
_refine_ls_restrained_S_all       1.055 
_refine_ls_restrained_S_obs       1.020 
_refine_ls_shift/esd_max          0.000 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
S1 S 0.52989(10) 0.1500(2) 0.68791(10) 0.0636(4) Uani 1 d . . 
Cl1A Cl 0.6556(5) -0.2395(7) 1.1639(2) 0.240(4) Uani 0.770(6) d P . 
Cl1B Cl 0.6838(8) -0.6493(11) 0.9040(7) 0.111(4) Uani 0.230(6) d P . 
Cl2 Cl 0.15495(13) -0.9542(2) 0.5597(2) 0.0763(5) Uani 1 d . . 
Cl3 Cl 0.22417(15) -0.6517(2) 0.09821(15) 0.0927(6) Uani 1 d . . 
Cl4 Cl -0.27269(15) 0.1347(4) 0.0884(3) 0.1605(13) Uani 1 d . . 
O1 O 0.4083(2) 0.0854(3) 0.4974(2) 0.0445(7) Uani 1 d . . 
O2 O 0.4761(2) -0.1870(4) 0.6997(2) 0.0514(8) Uani 1 d . . 
O3 O 0.3972(4) -0.0841(7) 0.7838(3) 0.093(2) Uani 1 d . . 
O4 O 0.2941(2) -0.3053(4) 0.5443(3) 0.0478(8) Uani 1 d . . 
O5 O 0.3701(4) -0.5040(5) 0.5203(5) 0.096(2) Uani 1 d . . 
O6 O 0.2527(2) -0.2233(4) 0.3437(2) 0.0476(8) Uani 1 d . . 
O7 O 0.0934(3) -0.1866(6) 0.3321(3) 0.0733(12) Uani 1 d . . 
O8 O 0.2188(2) 0.1441(5) 0.3109(2) 0.0538(8) Uani 1 d . . 
O9 O 0.1213(3) 0.0147(6) 0.1695(3) 0.0737(12) Uani 1 d . . 
C1 C 0.4749(3) 0.0134(5) 0.5895(3) 0.0428(10) Uani 1 d . . 
H1A H 0.5302(3) -0.0346(5) 0.5820(3) 0.080 Uiso 1 d R . 
C2 C 0.4109(3) -0.1028(5) 0.6114(3) 0.0434(10) Uani 1 d . . 
H2A H 0.3569(3) -0.0550(5) 0.6211(3) 0.080 Uiso 1 d R . 
C3 C 0.3618(3) -0.2081(6) 0.5231(4) 0.0445(10) Uani 1 d . . 
H3A H 0.4150(3) -0.2633(6) 0.5163(4) 0.080 Uiso 1 d R . 
C4 C 0.2969(3) -0.1232(6) 0.4277(3) 0.0430(10) Uani 1 d . . 
H4A H 0.2420(3) -0.0723(6) 0.4342(3) 0.080 Uiso 1 d R . 
C5 C 0.3683(3) -0.0120(5) 0.4122(3) 0.0427(10) Uani 1 d . . 
H5A H 0.4256(3) -0.0638(5) 0.4107(3) 0.080 Uiso 1 d R . 
C6 C 0.4608(4) -0.1689(8) 0.7820(4) 0.0611(14) Uani 1 d . . 
C7 C 0.5276(4) -0.2686(8) 0.8651(4) 0.067(2) Uani 1 d . . 
C8 C 0.5613(6) -0.4015(9) 0.8504(6) 0.089(2) Uani 1 d . . 
H8A H 0.5427(6) -0.4333(9) 0.7828(6) 0.080 Uiso 1 d R . 
C9 C 0.6228(8) -0.4926(14) 0.9287(8) 0.126(4) Uani 1 d . . 
C10 C 0.6506(9) -0.4476(18) 1.0236(9) 0.143(5) Uani 1 d . . 
H10A H 0.6947(9) -0.5089(18) 1.0795(9) 0.080 Uiso 1 d R . 
C11 C 0.6187(8) -0.3126(17) 1.0427(6) 0.130(4) Uani 1 d . . 
C12 C 0.5553(6) -0.2196(11) 0.9630(5) 0.095(2) Uani 1 d . . 
H12A H 0.5308(6) -0.1272(11) 0.9750(5) 0.080 Uiso 1 d R . 
C13 C 0.3070(4) -0.4499(6) 0.5418(4) 0.0500(11) Uani 1 d . . 
C14 C 0.2337(4) -0.5345(6) 0.5665(3) 0.0449(10) Uani 1 d . . 
C15 C 0.2314(3) -0.6838(6) 0.5562(3) 0.0455(11) Uani 1 d . . 
H15A H 0.2763(3) -0.7324(6) 0.5341(3) 0.080 Uiso 1 d R . 
C16 C 0.1621(4) -0.7645(6) 0.5774(4) 0.0516(12) Uani 1 d . . 
C17 C 0.0958(4) -0.6976(7) 0.6083(4) 0.0558(13) Uani 1 d . . 
H17A H 0.0472(4) -0.7545(7) 0.6214(4) 0.080 Uiso 1 d R . 
C18 C 0.1000(4) -0.5488(7) 0.6192(5) 0.066(2) Uani 1 d . . 
H18A H 0.0549(4) -0.5015(7) 0.6418(5) 0.080 Uiso 1 d R . 
C19 C 0.1670(4) -0.4637(7) 0.5979(4) 0.0588(13) Uani 1 d . . 
H19A H 0.1683(4) -0.3587(7) 0.6050(4) 0.080 Uiso 1 d R . 
C20 C 0.1486(3) -0.2462(6) 0.3024(3) 0.0493(11) Uani 1 d . . 
C21 C 0.1113(4) -0.3545(6) 0.2174(3) 0.0500(11) Uani 1 d . . 
C22 C 0.1785(4) -0.4408(7) 0.1983(4) 0.0548(12) Uani 1 d . . 
H22A H 0.2527(4) -0.4312(7) 0.2390(4) 0.080 Uiso 1 d R . 
C23 C 0.1387(4) -0.5403(7) 0.1206(4) 0.0595(13) Uani 1 d . . 
C24 C 0.0329(5) -0.5527(7) 0.0596(4) 0.068(2) Uani 1 d . . 
H24A H 0.0068(5) -0.6222(7) 0.0051(4) 0.080 Uiso 1 d R . 
C25 C -0.0347(4) -0.4653(8) 0.0766(4) 0.072(2) Uani 1 d . . 
H25A H -0.1086(4) -0.4744(8) 0.0337(4) 0.080 Uiso 1 d R . 
C26 C 0.0028(4) -0.3644(8) 0.1558(4) 0.0622(13) Uani 1 d . . 
H26A H -0.0443(4) -0.3024(8) 0.1678(4) 0.080 Uiso 1 d R . 
C27 C 0.3131(4) 0.0791(7) 0.3171(4) 0.0543(12) Uani 1 d . . 
H27A H 0.3589(4) 0.1556(7) 0.3170(4) 0.080 Uiso 1 d R . 
H27B H 0.2959(4) 0.0178(7) 0.2591(4) 0.080 Uiso 1 d R . 
C28 C 0.1265(4) 0.1026(6) 0.2316(4) 0.0525(12) Uani 1 d . . 
C29 C 0.0364(4) 0.1768(6) 0.2345(3) 0.0529(12) Uani 1 d . . 
C30 C -0.0620(4) 0.1312(8) 0.1678(5) 0.0711(15) Uani 1 d . . 
H30A H -0.0713(4) 0.0541(8) 0.1205(5) 0.080 Uiso 1 d R . 
C31 C -0.1497(5) 0.1955(9) 0.1687(6) 0.084(2) Uani 1 d . . 
C32 C -0.1365(5) 0.3056(9) 0.2366(5) 0.078(2) Uani 1 d . . 
H32A H -0.1967(5) 0.3485(9) 0.2379(5) 0.080 Uiso 1 d R . 
C33 C -0.0383(5) 0.3529(8) 0.3012(5) 0.079(2) Uani 1 d . . 
H33A H -0.0300(5) 0.4316(8) 0.3472(5) 0.080 Uiso 1 d R . 
C34 C 0.0488(5) 0.2906(8) 0.3018(4) 0.0655(14) Uani 1 d . . 
H34A H 0.1176(5) 0.3240(8) 0.3480(4) 0.080 Uiso 1 d 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 
S1 0.0572(7) 0.0682(9) 0.0526(6) -0.0070(7) 0.0144(5) -0.0148(7) 
Cl1A 0.307(6) 0.249(6) 0.0528(15) 0.042(2) -0.012(2) -0.144(5) 
Cl1B 0.129(8) 0.088(6) 0.086(6) 0.027(5) 0.025(5) 0.017(6) 
Cl2 0.0789(10) 0.0559(8) 0.1206(13) 0.0003(8) 0.0687(10) -0.0056(7) 
Cl3 0.0950(11) 0.0910(13) 0.0944(12) -0.0325(10) 0.0456(9) -0.0004(10) 
Cl4 0.0569(9) 0.135(2) 0.247(3) -0.033(3) 0.0334(14) -0.0026(14) 
O1 0.046(2) 0.046(2) 0.041(2) 0.0026(14) 0.0194(13) 0.0014(14) 
O2 0.047(2) 0.067(2) 0.046(2) 0.012(2) 0.0261(14) 0.009(2) 
O3 0.098(3) 0.135(5) 0.056(2) 0.011(3) 0.043(2) 0.033(3) 
O4 0.047(2) 0.047(2) 0.062(2) -0.002(2) 0.036(2) -0.0029(14) 
O5 0.108(4) 0.057(2) 0.186(5) 0.006(3) 0.121(4) 0.008(2) 
O6 0.0398(15) 0.057(2) 0.049(2) -0.013(2) 0.0239(13) -0.0060(15) 
O7 0.047(2) 0.108(3) 0.077(2) -0.026(2) 0.038(2) -0.011(2) 
O8 0.051(2) 0.067(2) 0.0416(15) 0.001(2) 0.0201(14) 0.004(2) 
O9 0.065(2) 0.093(3) 0.054(2) -0.018(2) 0.020(2) 0.004(2) 
C1 0.035(2) 0.050(3) 0.043(2) 0.007(2) 0.018(2) 0.003(2) 
C2 0.040(2) 0.047(3) 0.049(2) 0.003(2) 0.025(2) 0.004(2) 
C3 0.041(2) 0.049(3) 0.054(3) -0.001(2) 0.031(2) 0.000(2) 
C4 0.040(2) 0.051(3) 0.045(2) -0.004(2) 0.024(2) 0.001(2) 
C5 0.043(2) 0.046(2) 0.046(2) -0.001(2) 0.026(2) -0.001(2) 
C6 0.054(3) 0.086(4) 0.049(3) 0.012(3) 0.028(2) 0.006(3) 
C7 0.055(3) 0.093(5) 0.052(3) 0.025(3) 0.025(2) -0.005(3) 
C8 0.099(5) 0.099(6) 0.088(4) 0.046(4) 0.058(4) 0.027(4) 
C9 0.143(8) 0.144(9) 0.104(6) 0.075(7) 0.068(6) 0.041(7) 
C10 0.120(8) 0.170(12) 0.116(9) 0.082(9) 0.034(6) 0.024(8) 
C11 0.126(7) 0.189(12) 0.048(4) 0.042(6) 0.017(4) -0.039(8) 
C12 0.092(5) 0.118(6) 0.066(4) 0.019(4) 0.029(3) -0.020(5) 
C13 0.047(3) 0.050(3) 0.062(3) 0.001(2) 0.033(2) 0.000(2) 
C14 0.043(2) 0.052(3) 0.045(2) -0.001(2) 0.025(2) -0.002(2) 
C15 0.039(2) 0.055(3) 0.049(2) 0.003(2) 0.027(2) 0.003(2) 
C16 0.051(3) 0.058(3) 0.053(3) 0.002(2) 0.030(2) -0.002(2) 
C17 0.051(3) 0.067(3) 0.064(3) -0.002(3) 0.039(2) -0.007(3) 
C18 0.064(3) 0.072(4) 0.085(4) -0.015(3) 0.054(3) -0.007(3) 
C19 0.059(3) 0.058(3) 0.079(3) -0.010(3) 0.048(3) -0.006(3) 
C20 0.042(2) 0.064(3) 0.047(2) -0.002(2) 0.025(2) -0.008(2) 
C21 0.048(2) 0.055(3) 0.046(2) 0.004(2) 0.021(2) -0.006(2) 
C22 0.048(2) 0.063(3) 0.053(3) -0.006(3) 0.022(2) -0.007(2) 
C23 0.067(3) 0.061(3) 0.053(3) -0.006(3) 0.029(3) -0.005(3) 
C24 0.073(4) 0.072(4) 0.047(3) -0.006(3) 0.019(3) -0.008(3) 
C25 0.052(3) 0.087(4) 0.054(3) 0.000(3) 0.005(2) -0.012(3) 
C26 0.049(2) 0.073(4) 0.057(3) 0.002(3) 0.017(2) -0.003(3) 
C27 0.054(3) 0.069(3) 0.046(2) 0.004(2) 0.028(2) -0.003(2) 
C28 0.057(3) 0.057(3) 0.041(2) 0.004(2) 0.020(2) 0.005(2) 
C29 0.058(3) 0.057(3) 0.045(2) 0.008(2) 0.024(2) 0.006(2) 
C30 0.062(3) 0.069(4) 0.077(3) 0.004(3) 0.028(3) 0.002(3) 
C31 0.059(3) 0.080(5) 0.105(5) 0.016(4) 0.032(3) 0.002(3) 
C32 0.077(4) 0.079(4) 0.091(4) 0.029(4) 0.050(4) 0.023(4) 
C33 0.093(4) 0.084(5) 0.066(3) 0.009(3) 0.043(3) 0.027(4) 
C34 0.074(3) 0.073(4) 0.052(3) 0.005(3) 0.031(3) 0.011(3) 

_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 C1 1.804(5) . ? 
Cl1A C11 1.762(12) . ? 
Cl1B C9 1.80(2) . ? 
Cl2 C16 1.741(6) . ? 
Cl3 C23 1.742(6) . ? 
Cl4 C31 1.710(7) . ? 
O1 C1 1.422(5) . ? 
O1 C5 1.433(5) . ? 
O2 C6 1.353(6) . ? 
O2 C2 1.436(5) . ? 
O3 C6 1.208(7) . ? 
O4 C13 1.331(7) . ? 
O4 C3 1.455(5) . ? 
O5 C13 1.200(6) . ? 
O6 C20 1.350(5) . ? 
O6 C4 1.438(5) . ? 
O7 C20 1.202(6) . ? 
O8 C28 1.364(6) . ? 
O8 C27 1.446(6) . ? 
O9 C28 1.199(7) . ? 
C1 C2 1.533(6) . ? 
C2 C3 1.514(7) . ? 
C3 C4 1.506(7) . ? 
C4 C5 1.535(6) . ? 
C5 C27 1.514(7) . ? 
C6 C7 1.477(8) . ? 
C7 C8 1.357(11) . ? 
C7 C12 1.398(10) . ? 
C8 C9 1.372(11) . ? 
C9 C10 1.35(2) . ? 
C10 C11 1.39(2) . ? 
C11 C12 1.401(14) . ? 
C13 C14 1.484(7) . ? 
C14 C15 1.365(7) . ? 
C14 C19 1.405(7) . ? 
C15 C16 1.388(7) . ? 
C16 C17 1.379(7) . ? 
C17 C18 1.361(9) . ? 
C18 C19 1.384(8) . ? 
C20 C21 1.497(7) . ? 
C21 C22 1.374(7) . ? 
C21 C26 1.404(7) . ? 
C22 C23 1.370(8) . ? 
C23 C24 1.373(8) . ? 
C24 C25 1.368(9) . ? 
C25 C26 1.394(9) . ? 
C28 C29 1.482(7) . ? 
C29 C30 1.369(8) . ? 
C29 C34 1.394(8) . ? 
C30 C31 1.398(9) . ? 
C31 C32 1.372(11) . ? 
C32 C33 1.363(10) . ? 
C33 C34 1.374(8) . ? 

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 O1 C5 112.8(3) . . ? 
C6 O2 C2 117.1(4) . . ? 
C13 O4 C3 118.6(4) . . ? 
C20 O6 C4 116.6(3) . . ? 
C28 O8 C27 117.1(4) . . ? 
O1 C1 C2 108.6(3) . . ? 
O1 C1 S1 108.4(3) . . ? 
C2 C1 S1 112.6(3) . . ? 
O2 C2 C3 107.9(4) . . ? 
O2 C2 C1 111.0(3) . . ? 
C3 C2 C1 109.7(3) . . ? 
O4 C3 C4 109.3(3) . . ? 
O4 C3 C2 106.7(3) . . ? 
C4 C3 C2 109.6(4) . . ? 
O6 C4 C3 109.3(4) . . ? 
O6 C4 C5 110.2(3) . . ? 
C3 C4 C5 108.2(3) . . ? 
O1 C5 C27 108.4(4) . . ? 
O1 C5 C4 107.3(3) . . ? 
C27 C5 C4 113.7(4) . . ? 
O3 C6 O2 122.7(5) . . ? 
O3 C6 C7 125.6(5) . . ? 
O2 C6 C7 111.7(5) . . ? 
C8 C7 C12 120.1(7) . . ? 
C8 C7 C6 123.7(6) . . ? 
C12 C7 C6 116.2(7) . . ? 
C9 C8 C7 122.7(8) . . ? 
C10 C9 C8 118.3(11) . . ? 
C10 C9 Cl1B 121.3(9) . . ? 
C8 C9 Cl1B 119.3(8) . . ? 
C9 C10 C11 121.3(9) . . ? 
C10 C11 C12 120.6(9) . . ? 
C10 C11 Cl1A 124.9(9) . . ? 
C12 C11 Cl1A 114.4(11) . . ? 
C7 C12 C11 117.0(10) . . ? 
O5 C13 O4 123.1(5) . . ? 
O5 C13 C14 124.6(5) . . ? 
O4 C13 C14 112.4(4) . . ? 
C15 C14 C19 120.5(5) . . ? 
C15 C14 C13 118.1(4) . . ? 
C19 C14 C13 121.3(5) . . ? 
C14 C15 C16 119.0(5) . . ? 
C17 C16 C15 121.6(5) . . ? 
C17 C16 Cl2 119.1(4) . . ? 
C15 C16 Cl2 119.2(4) . . ? 
C18 C17 C16 118.6(5) . . ? 
C17 C18 C19 121.8(5) . . ? 
C18 C19 C14 118.5(5) . . ? 
O7 C20 O6 123.2(5) . . ? 
O7 C20 C21 124.6(4) . . ? 
O6 C20 C21 112.2(4) . . ? 
C22 C21 C26 120.5(5) . . ? 
C22 C21 C20 122.6(4) . . ? 
C26 C21 C20 116.9(5) . . ? 
C21 C22 C23 119.5(5) . . ? 
C22 C23 C24 121.2(5) . . ? 
C22 C23 Cl3 119.2(4) . . ? 
C24 C23 Cl3 119.6(4) . . ? 
C25 C24 C23 119.9(5) . . ? 
C24 C25 C26 120.5(5) . . ? 
C25 C26 C21 118.4(6) . . ? 
O8 C27 C5 110.9(4) . . ? 
O9 C28 O8 122.9(5) . . ? 
O9 C28 C29 125.7(5) . . ? 
O8 C28 C29 111.5(4) . . ? 
C30 C29 C34 119.6(5) . . ? 
C30 C29 C28 118.0(5) . . ? 
C34 C29 C28 122.4(5) . . ? 
C29 C30 C31 120.4(6) . . ? 
C32 C31 C30 119.5(6) . . ? 
C32 C31 Cl4 120.0(5) . . ? 
C30 C31 Cl4 120.5(6) . . ? 
C33 C32 C31 119.9(6) . . ? 
C32 C33 C34 121.4(7) . . ? 
C33 C34 C29 119.2(6) . . ? 

_refine_diff_density_max    0.294 
_refine_diff_density_min   -0.359 
_refine_diff_density_rms    0.058