# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 1145/223
 
data_hmc9815 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C42 H34 Cl2 O8' 
_chemical_formula_weight          737.59 
_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'   0.0181   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' 
 'O'  'O'   0.0492   0.0322 
 '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)/c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
  
_cell_length_a                    11.1071(5) 
_cell_length_b                    25.4188(9) 
_cell_length_c                    12.5938(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.911(7) 
_cell_angle_gamma                 90.00 
_cell_volume                      3529.8(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     183(2) 
_cell_measurement_reflns_used     27 
_cell_measurement_theta_min       11.09 
_cell_measurement_theta_max       26.45 
  
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.388 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1536 
_exptl_absorpt_coefficient_mu     2.120 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       183(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        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5870 
_diffrn_reflns_av_R_equivalents   0.0287 
_diffrn_reflns_av_sigmaI/netI     0.0321 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        5 
_diffrn_reflns_limit_k_min        -29 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          3.48 
_diffrn_reflns_theta_max          61.98 
_reflns_number_total              5556 
_reflns_number_observed           4541 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 284 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. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+2.2684P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0014(2) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          5272 
_refine_ls_number_parameters      478 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.0647 
_refine_ls_R_factor_obs           0.0514 
_refine_ls_wR_factor_all          0.1471 
_refine_ls_wR_factor_obs          0.1338 
_refine_ls_goodness_of_fit_all    1.037 
_refine_ls_goodness_of_fit_obs    1.075 
_refine_ls_restrained_S_all       1.060 
_refine_ls_restrained_S_obs       1.075 
_refine_ls_shift/esd_max          -0.193 
_refine_ls_shift/esd_mean         0.003 
  
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 
O1 O 0.3535(2) 0.58974(8) -0.1792(2) 0.0339(5) Uani 1 d . . 
C2 C 0.4557(2) 0.61011(11) -0.2169(2) 0.0286(6) Uani 1 d . . 
C3 C 0.4381(2) 0.64320(11) -0.3046(2) 0.0291(6) Uani 1 d . . 
H3A H 0.3584(2) 0.65044(11) -0.3377(2) 0.035 Uiso 1 calc R . 
C4 C 0.5369(2) 0.66563(11) -0.3439(2) 0.0290(6) Uani 1 d . . 
H4A H 0.5248(2) 0.68812(11) -0.4045(2) 0.035 Uiso 1 calc R . 
C5 C 0.6547(2) 0.65555(11) -0.2952(2) 0.0275(6) Uani 1 d . . 
C6 C 0.6705(2) 0.62013(11) -0.2103(2) 0.0304(6) Uani 1 d . . 
H6A H 0.7502(2) 0.61209(11) -0.1782(2) 0.037 Uiso 1 calc R . 
C7 C 0.5728(3) 0.59655(11) -0.1721(2) 0.0310(6) Uani 1 d . . 
H7A H 0.5848(3) 0.57139(11) -0.1161(2) 0.037 Uiso 1 calc R . 
C8 C 0.7604(2) 0.68058(12) -0.3384(2) 0.0315(6) Uani 1 d . . 
O8 O 0.7568(2) 0.69250(11) -0.4325(2) 0.0470(6) Uani 1 d . . 
C9 C 0.8733(2) 0.68964(11) -0.2631(2) 0.0280(6) Uani 1 d . . 
C10 C 0.9849(3) 0.68157(11) -0.2996(2) 0.0312(6) Uani 1 d . . 
H10A H 0.9886(3) 0.67231(11) -0.3722(2) 0.037 Uiso 1 calc R . 
C11 C 1.0916(2) 0.68702(11) -0.2300(2) 0.0313(6) Uani 1 d . . 
H11A H 1.1678(2) 0.67949(11) -0.2536(2) 0.038 Uiso 1 calc R . 
C12 C 1.0851(2) 0.70343(11) -0.1269(2) 0.0286(6) Uani 1 d . . 
C13 C 0.9751(3) 0.71475(11) -0.0904(2) 0.0301(6) Uani 1 d . . 
H13A H 0.9724(3) 0.72800(11) -0.0202(2) 0.036 Uiso 1 calc R . 
C14 C 0.8688(2) 0.70633(11) -0.1586(2) 0.0288(6) Uani 1 d . . 
H14B H 0.7925(2) 0.71203(11) -0.1336(2) 0.035 Uiso 1 calc R . 
O15 O 1.1943(2) 0.71037(9) -0.0621(2) 0.0360(5) Uani 1 d . . 
C16 C 1.1981(2) 0.69607(11) 0.0442(2) 0.0271(6) Uani 1 d . . 
C17 C 1.2722(2) 0.72605(11) 0.1182(2) 0.0287(6) Uani 1 d . . 
H17A H 1.3163(2) 0.75509(11) 0.0953(2) 0.034 Uiso 1 calc R . 
C18 C 1.2805(2) 0.71300(11) 0.2252(2) 0.0269(6) Uani 1 d . . 
H18A H 1.3313(2) 0.73310(11) 0.2761(2) 0.032 Uiso 1 calc R . 
C19 C 1.2152(2) 0.67063(10) 0.2598(2) 0.0257(6) Uani 1 d . . 
C20 C 1.1445(2) 0.64054(11) 0.1832(2) 0.0277(6) Uani 1 d . . 
H20A H 1.1009(2) 0.61120(11) 0.2054(2) 0.033 Uiso 1 calc R . 
C21 C 1.1368(2) 0.65263(11) 0.0755(2) 0.0282(6) Uani 1 d . . 
H21A H 1.0901(2) 0.63135(11) 0.0239(2) 0.034 Uiso 1 calc R . 
C22 C 1.2234(2) 0.65659(11) 0.3752(2) 0.0277(6) Uani 1 d . . 
O22 O 1.3168(2) 0.66432(9) 0.4364(2) 0.0369(5) Uani 1 d . . 
C23 C 1.1163(2) 0.63125(10) 0.4142(2) 0.0264(6) Uani 1 d . . 
C24 C 1.1315(2) 0.59163(11) 0.4911(2) 0.0294(6) Uani 1 d . . 
H24A H 1.2109(2) 0.58215(11) 0.5218(2) 0.035 Uiso 1 calc R . 
C25 C 1.0319(2) 0.56586(11) 0.5236(2) 0.0290(6) Uani 1 d . . 
H25A H 1.0427(2) 0.53820(11) 0.5746(2) 0.035 Uiso 1 calc R . 
C26 C 0.9160(2) 0.58112(11) 0.4803(2) 0.0276(6) Uani 1 d . . 
C27 C 0.8985(2) 0.62192(11) 0.4080(2) 0.0289(6) Uani 1 d . . 
H27A H 0.8189(2) 0.63301(11) 0.3816(2) 0.035 Uiso 1 calc R . 
C28 C 0.9984(2) 0.64660(11) 0.3743(2) 0.0273(6) Uani 1 d . . 
H28A H 0.9868(2) 0.67431(11) 0.3235(2) 0.033 Uiso 1 calc R . 
O29 O 0.8212(2) 0.55471(9) 0.5184(2) 0.0358(5) Uani 1 d . . 
C30 C 0.7120(2) 0.55068(11) 0.4513(2) 0.0288(6) Uani 1 d . . 
C31 C 0.6071(2) 0.56060(11) 0.4974(2) 0.0281(6) Uani 1 d . . 
H31A H 0.6112(2) 0.57022(11) 0.5706(2) 0.034 Uiso 1 calc R . 
C32 C 0.4957(2) 0.55622(10) 0.4345(2) 0.0281(6) Uani 1 d . . 
H32A H 0.4230(2) 0.56220(10) 0.4654(2) 0.034 Uiso 1 calc R . 
C33 C 0.4897(2) 0.54315(10) 0.3265(2) 0.0271(6) Uani 1 d . . 
C34 C 0.5969(3) 0.53249(11) 0.2836(2) 0.0315(6) Uani 1 d . . 
H34A H 0.5938(3) 0.52304(11) 0.2103(2) 0.038 Uiso 1 calc R . 
C35 C 0.7081(2) 0.53546(12) 0.3461(2) 0.0340(6) Uani 1 d . . 
H35A H 0.7807(2) 0.52710(12) 0.3168(2) 0.041 Uiso 1 calc R . 
C36 C 0.3689(2) 0.53893(11) 0.2593(2) 0.0290(6) Uani 1 d . . 
O36 O 0.2786(2) 0.52525(9) 0.2991(2) 0.0374(5) Uani 1 d . . 
C37 C 0.3639(2) 0.55292(11) 0.1443(2) 0.0263(6) Uani 1 d . . 
C38 C 0.2908(2) 0.52480(10) 0.0659(2) 0.0285(6) Uani 1 d . . 
H38A H 0.2409(2) 0.49710(10) 0.0863(2) 0.034 Uiso 1 calc R . 
C39 C 0.2906(2) 0.53704(11) -0.0414(2) 0.0290(6) Uani 1 d . . 
H39A H 0.2442(2) 0.51663(11) -0.0948(2) 0.035 Uiso 1 calc R . 
C40 C 0.3582(2) 0.57908(11) -0.0702(2) 0.0282(6) Uani 1 d . . 
C41 C 0.4241(3) 0.61000(11) 0.0070(2) 0.0314(6) Uani 1 d . . 
H41A H 0.4652(3) 0.64057(11) -0.0129(2) 0.038 Uiso 1 calc R . 
C42 C 0.4291(2) 0.59576(11) 0.1130(2) 0.0297(6) Uani 1 d . . 
H42A H 0.4781(2) 0.61557(11) 0.1657(2) 0.036 Uiso 1 calc R . 
C43 C 0.0185(3) 0.45641(14) 0.2056(3) 0.0489(8) Uani 1 d . . 
H43A H -0.0615(7) 0.4414(3) 0.2124(19) 0.059 Uiso 1 calc R . 
H43B H 0.0801(15) 0.4381(2) 0.2544(13) 0.059 Uiso 1 calc R . 
H43C H 0.0368(22) 0.45223(15) 0.1319(7) 0.059 Uiso 1 calc R . 
O43 O 0.0186(2) 0.51016(10) 0.2318(2) 0.0593(7) Uani 1 d D . 
H43 H 0.0982(9) 0.5178(17) 0.2422(36) 0.071 Uiso 1 d D . 
C44 C -0.1821(3) 0.6085(2) 0.0936(3) 0.0547(9) Uani 1 d . . 
H44A H -0.2152(19) 0.6308(6) 0.0337(5) 0.066 Uiso 1 calc R . 
H44B H -0.1344(6) 0.6301(6) 0.1478(15) 0.066 Uiso 1 calc R . 
H44C H -0.2488(13) 0.5917(2) 0.1251(18) 0.066 Uiso 1 calc R . 
O44 O -0.1069(3) 0.56940(12) 0.0564(3) 0.0686(8) Uani 1 d D . 
H44 H -0.0680(39) 0.5498(17) 0.1093(28) 0.082 Uiso 1 d D . 
C45 C 0.5745(3) 0.69760(11) -0.6366(3) 0.0348(7) Uani 1 d . . 
H45A H 0.4986(3) 0.67680(11) -0.6440(3) 0.042 Uiso 1 calc R . 
H45B H 0.6338(3) 0.67962(11) -0.5838(3) 0.042 Uiso 1 calc R . 
Cl1 Cl 0.54501(7) 0.76103(3) -0.58898(6) 0.0395(2) Uani 1 d . . 
Cl2 Cl 0.63209(8) 0.69992(3) -0.76133(7) 0.0462(2) Uani 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 0.0230(10) 0.0410(11) 0.0358(11) 0.0031(9) -0.0038(8) -0.0060(8) 
C2 0.0229(13) 0.0278(14) 0.0342(15) -0.0027(11) -0.0010(11) 0.0016(11) 
C3 0.0204(13) 0.0344(15) 0.0307(14) -0.0025(12) -0.0041(11) 0.0060(11) 
C4 0.0255(14) 0.0350(15) 0.0252(13) -0.0002(11) -0.0022(11) 0.0060(11) 
C5 0.0215(13) 0.0321(15) 0.0276(14) -0.0048(11) -0.0019(11) 0.0035(11) 
C6 0.0212(13) 0.0327(15) 0.036(2) -0.0011(12) -0.0041(11) 0.0062(11) 
C7 0.0267(14) 0.0284(14) 0.036(2) 0.0032(12) -0.0034(12) 0.0059(11) 
C8 0.0233(14) 0.041(2) 0.0292(15) -0.0010(12) -0.0013(11) 0.0054(12) 
O8 0.0280(11) 0.086(2) 0.0264(12) 0.0075(11) -0.0005(9) 0.0004(11) 
C9 0.0219(13) 0.0307(14) 0.0298(14) 0.0018(11) -0.0032(11) 0.0005(11) 
C10 0.0250(14) 0.038(2) 0.0301(14) -0.0026(12) 0.0005(11) -0.0029(12) 
C11 0.0197(13) 0.038(2) 0.036(2) 0.0008(12) 0.0052(11) -0.0032(11) 
C12 0.0215(13) 0.0281(14) 0.0342(15) 0.0031(11) -0.0053(11) -0.0048(11) 
C13 0.0302(15) 0.0310(15) 0.0284(14) -0.0010(11) 0.0002(11) 0.0009(11) 
C14 0.0216(13) 0.0336(15) 0.0304(14) 0.0028(11) 0.0003(11) 0.0052(11) 
O15 0.0221(10) 0.0528(13) 0.0308(11) 0.0067(9) -0.0055(8) -0.0141(9) 
C16 0.0164(12) 0.0316(14) 0.0322(14) 0.0014(11) -0.0021(10) -0.0014(10) 
C17 0.0186(12) 0.0281(14) 0.039(2) 0.0001(12) 0.0009(11) -0.0052(10) 
C18 0.0187(12) 0.0276(14) 0.0328(14) -0.0024(11) -0.0033(10) -0.0025(10) 
C19 0.0165(12) 0.0276(14) 0.0319(14) -0.0003(11) -0.0017(10) 0.0023(10) 
C20 0.0194(12) 0.0252(13) 0.037(2) 0.0007(11) -0.0024(11) -0.0014(10) 
C21 0.0186(12) 0.0311(14) 0.0335(15) -0.0017(11) -0.0024(11) -0.0039(10) 
C22 0.0199(13) 0.0268(14) 0.0349(15) 0.0007(11) -0.0032(11) 0.0017(10) 
O22 0.0213(10) 0.0499(13) 0.0364(11) 0.0049(9) -0.0092(8) -0.0067(9) 
C23 0.0190(13) 0.0282(14) 0.0310(14) -0.0022(11) -0.0004(10) -0.0008(10) 
C24 0.0182(12) 0.0353(15) 0.0332(15) -0.0009(12) -0.0032(11) 0.0030(11) 
C25 0.0242(13) 0.0311(15) 0.0303(14) 0.0020(11) -0.0023(11) 0.0020(11) 
C26 0.0186(13) 0.0323(14) 0.0312(14) -0.0039(11) 0.0003(10) -0.0034(11) 
C27 0.0165(12) 0.0336(15) 0.0356(15) 0.0000(12) -0.0017(10) 0.0031(11) 
C28 0.0210(13) 0.0261(13) 0.0336(14) 0.0017(11) -0.0019(11) 0.0039(10) 
O29 0.0207(10) 0.0498(13) 0.0348(11) 0.0073(9) -0.0053(8) -0.0087(9) 
C30 0.0200(13) 0.0291(14) 0.0354(15) 0.0042(11) -0.0045(11) -0.0028(11) 
C31 0.0261(14) 0.0271(14) 0.0304(14) 0.0001(11) 0.0007(11) -0.0037(11) 
C32 0.0227(13) 0.0265(13) 0.0349(15) 0.0014(11) 0.0031(11) -0.0002(10) 
C33 0.0208(13) 0.0235(13) 0.0358(15) 0.0007(11) -0.0020(11) -0.0018(10) 
C34 0.0262(14) 0.037(2) 0.0312(15) -0.0039(12) 0.0023(11) -0.0015(12) 
C35 0.0198(13) 0.045(2) 0.037(2) -0.0006(13) 0.0029(11) 0.0030(12) 
C36 0.0205(13) 0.0260(13) 0.039(2) -0.0008(11) -0.0022(11) -0.0011(11) 
O36 0.0216(10) 0.0477(13) 0.0420(12) 0.0067(10) 0.0001(9) -0.0078(9) 
C37 0.0178(12) 0.0260(14) 0.0345(15) -0.0002(11) 0.0003(11) 0.0013(10) 
C38 0.0194(12) 0.0243(13) 0.041(2) -0.0008(11) -0.0003(11) -0.0038(10) 
C39 0.0206(13) 0.0274(14) 0.037(2) -0.0023(11) -0.0051(11) -0.0026(11) 
C40 0.0220(13) 0.0288(14) 0.0328(15) 0.0038(11) -0.0009(11) 0.0027(11) 
C41 0.0278(14) 0.0253(14) 0.040(2) -0.0009(12) -0.0011(12) -0.0055(11) 
C42 0.0243(13) 0.0261(14) 0.037(2) -0.0033(11) -0.0022(11) -0.0044(11) 
C43 0.038(2) 0.050(2) 0.058(2) -0.001(2) 0.001(2) -0.0005(15) 
O43 0.0395(13) 0.0464(14) 0.088(2) 0.0000(13) -0.0110(13) 0.0014(11) 
C44 0.045(2) 0.067(2) 0.050(2) 0.004(2) -0.002(2) -0.007(2) 
O44 0.066(2) 0.066(2) 0.071(2) -0.0139(15) 0.0001(15) -0.021(2) 
C45 0.0279(15) 0.031(2) 0.043(2) 0.0060(13) -0.0036(12) -0.0019(12) 
Cl1 0.0388(4) 0.0350(4) 0.0444(4) -0.0012(3) 0.0039(3) -0.0007(3) 
Cl2 0.0492(5) 0.0446(5) 0.0454(5) -0.0084(3) 0.0076(3) -0.0128(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 
O1 C2 1.382(3) . ? 
O1 C40 1.393(3) . ? 
C2 C3 1.384(4) . ? 
C2 C7 1.397(4) . ? 
C3 C4 1.379(4) . ? 
C4 C5 1.401(4) . ? 
C5 C6 1.393(4) . ? 
C5 C8 1.494(4) . ? 
C6 C7 1.376(4) . ? 
C8 O8 1.219(4) . ? 
C8 C9 1.496(4) . ? 
C9 C10 1.389(4) . ? 
C9 C14 1.390(4) . ? 
C10 C11 1.393(4) . ? 
C11 C12 1.375(4) . ? 
C12 C13 1.386(4) . ? 
C12 O15 1.389(3) . ? 
C13 C14 1.391(4) . ? 
O15 C16 1.383(3) . ? 
C16 C21 1.379(4) . ? 
C16 C17 1.394(4) . ? 
C17 C18 1.380(4) . ? 
C18 C19 1.397(4) . ? 
C19 C20 1.397(4) . ? 
C19 C22 1.488(4) . ? 
C20 C21 1.383(4) . ? 
C22 O22 1.232(3) . ? 
C22 C23 1.487(4) . ? 
C23 C24 1.394(4) . ? 
C23 C28 1.400(4) . ? 
C24 C25 1.389(4) . ? 
C25 C26 1.392(4) . ? 
C26 C27 1.378(4) . ? 
C26 O29 1.382(3) . ? 
C27 C28 1.385(4) . ? 
O29 C30 1.396(3) . ? 
C30 C35 1.376(4) . ? 
C30 C31 1.386(4) . ? 
C31 C32 1.391(4) . ? 
C32 C33 1.394(4) . ? 
C33 C34 1.392(4) . ? 
C33 C36 1.501(4) . ? 
C34 C35 1.385(4) . ? 
C36 O36 1.225(3) . ? 
C36 C37 1.485(4) . ? 
C37 C42 1.391(4) . ? 
C37 C38 1.397(4) . ? 
C38 C39 1.387(4) . ? 
C39 C40 1.380(4) . ? 
C40 C41 1.389(4) . ? 
C41 C42 1.378(4) . ? 
C43 O43 1.406(4) . ? 
C44 O44 1.413(5) . ? 
C45 Cl1 1.765(3) . ? 
C45 Cl2 1.767(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 
C2 O1 C40 118.4(2) . . ? 
O1 C2 C3 117.4(2) . . ? 
O1 C2 C7 122.1(3) . . ? 
C3 C2 C7 120.5(3) . . ? 
C4 C3 C2 119.7(2) . . ? 
C3 C4 C5 120.6(3) . . ? 
C6 C5 C4 118.6(3) . . ? 
C6 C5 C8 121.5(2) . . ? 
C4 C5 C8 119.8(3) . . ? 
C7 C6 C5 121.2(3) . . ? 
C6 C7 C2 119.1(3) . . ? 
O8 C8 C5 121.6(3) . . ? 
O8 C8 C9 120.3(3) . . ? 
C5 C8 C9 118.0(2) . . ? 
C10 C9 C14 119.6(2) . . ? 
C10 C9 C8 118.8(3) . . ? 
C14 C9 C8 121.6(2) . . ? 
C9 C10 C11 120.2(3) . . ? 
C12 C11 C10 119.2(3) . . ? 
C11 C12 C13 121.6(3) . . ? 
C11 C12 O15 116.9(2) . . ? 
C13 C12 O15 121.4(3) . . ? 
C12 C13 C14 118.7(3) . . ? 
C9 C14 C13 120.5(3) . . ? 
C16 O15 C12 117.3(2) . . ? 
C21 C16 O15 121.9(2) . . ? 
C21 C16 C17 121.2(3) . . ? 
O15 C16 C17 116.8(2) . . ? 
C18 C17 C16 119.1(3) . . ? 
C17 C18 C19 120.9(2) . . ? 
C20 C19 C18 118.5(3) . . ? 
C20 C19 C22 120.4(2) . . ? 
C18 C19 C22 121.1(2) . . ? 
C21 C20 C19 121.3(3) . . ? 
C16 C21 C20 118.9(3) . . ? 
O22 C22 C23 120.6(3) . . ? 
O22 C22 C19 121.3(2) . . ? 
C23 C22 C19 118.0(2) . . ? 
C24 C23 C28 118.7(2) . . ? 
C24 C23 C22 120.5(2) . . ? 
C28 C23 C22 120.8(2) . . ? 
C25 C24 C23 120.7(2) . . ? 
C24 C25 C26 119.1(3) . . ? 
C27 C26 O29 122.9(2) . . ? 
C27 C26 C25 121.2(3) . . ? 
O29 C26 C25 115.8(2) . . ? 
C26 C27 C28 119.3(2) . . ? 
C27 C28 C23 120.9(3) . . ? 
C26 O29 C30 117.9(2) . . ? 
C35 C30 C31 121.6(3) . . ? 
C35 C30 O29 121.8(3) . . ? 
C31 C30 O29 116.5(3) . . ? 
C30 C31 C32 118.8(3) . . ? 
C31 C32 C33 120.6(3) . . ? 
C34 C33 C32 118.8(2) . . ? 
C34 C33 C36 121.1(3) . . ? 
C32 C33 C36 120.1(2) . . ? 
C35 C34 C33 121.0(3) . . ? 
C30 C35 C34 119.0(3) . . ? 
O36 C36 C37 122.0(2) . . ? 
O36 C36 C33 120.7(3) . . ? 
C37 C36 C33 117.3(2) . . ? 
C42 C37 C38 118.6(3) . . ? 
C42 C37 C36 120.2(2) . . ? 
C38 C37 C36 121.1(2) . . ? 
C39 C38 C37 120.4(3) . . ? 
C40 C39 C38 119.5(3) . . ? 
C39 C40 C41 120.8(3) . . ? 
C39 C40 O1 116.9(2) . . ? 
C41 C40 O1 122.3(2) . . ? 
C42 C41 C40 119.1(3) . . ? 
C41 C42 C37 121.2(3) . . ? 
Cl1 C45 Cl2 111.9(2) . . ? 
  
_refine_diff_density_max    0.350 
_refine_diff_density_min   -0.448 
_refine_diff_density_rms    0.066 
  

 
data_hmc9814 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C53.50 H35 Cl3 O8' 
_chemical_formula_weight          912.17 
_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'   0.0181   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' 
 'O'  'O'   0.0492   0.0322 
 '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            Triclinic 
_symmetry_space_group_name_H-M    P-1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    8.7603(5) 
_cell_length_b                    10.1072(5) 
_cell_length_c                    14.0404(8) 
_cell_angle_alpha                 75.262(4) 
_cell_angle_beta                  73.004(5) 
_cell_angle_gamma                 80.202(4) 
_cell_volume                      1143.57(11) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     38 
_cell_measurement_theta_min       11.05 
_cell_measurement_theta_max       24.94 
  
_exptl_crystal_description        needles 
_exptl_crystal_colour             Clear 
_exptl_crystal_size_max           .93 
_exptl_crystal_size_mid           .33 
_exptl_crystal_size_min           .05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.325 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              471 
_exptl_absorpt_coefficient_mu     2.272 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       293(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        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             3938 
_diffrn_reflns_av_R_equivalents   0.0272 
_diffrn_reflns_av_sigmaI/netI     0.0369 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          3.37 
_diffrn_reflns_theta_max          62.49 
_reflns_number_total              3635 
_reflns_number_observed           2816 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 246 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. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.1060P)^2^+0.3610P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0028(10) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          3389 
_refine_ls_number_parameters      321 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0815 
_refine_ls_R_factor_obs           0.0609 
_refine_ls_wR_factor_all          0.2084 
_refine_ls_wR_factor_obs          0.1741 
_refine_ls_goodness_of_fit_all    1.070 
_refine_ls_goodness_of_fit_obs    1.124 
_refine_ls_restrained_S_all       1.173 
_refine_ls_restrained_S_obs       1.124 
_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 
O1 O -0.8708(3) -0.5126(2) 0.3153(2) 0.0662(6) Uani 1 d . . 
C2 C -0.8002(4) -0.4419(3) 0.3615(2) 0.0516(7) Uani 1 d . . 
C3 C -0.8938(4) -0.3568(3) 0.4238(2) 0.0544(7) Uani 1 d . . 
H3A H -1.0041(4) -0.3410(3) 0.4316(2) 0.065 Uiso 1 calc R . 
C4 C -0.8221(3) -0.2950(3) 0.4744(2) 0.0492(7) Uani 1 d . . 
H4A H -0.8850(3) -0.2395(3) 0.5180(2) 0.059 Uiso 1 calc R . 
C5 C -0.6556(3) -0.3153(3) 0.4606(2) 0.0448(6) Uani 1 d . . 
C6 C -0.5650(4) -0.4018(3) 0.3975(2) 0.0512(7) Uani 1 d . . 
H6A H -0.4543(4) -0.4164(3) 0.3880(2) 0.061 Uiso 1 calc R . 
C7 C -0.6357(4) -0.4664(3) 0.3486(2) 0.0549(7) Uani 1 d . . 
H7A H -0.5741(4) -0.5256(3) 0.3076(2) 0.066 Uiso 1 calc R . 
C8 C -0.5859(3) -0.2537(3) 0.5225(2) 0.0450(6) Uani 1 d . . 
O8 O -0.6553(3) -0.2580(2) 0.6121(2) 0.0595(6) Uani 1 d . . 
C9 C -0.4329(3) -0.1899(3) 0.4763(2) 0.0445(6) Uani 1 d . . 
C10 C -0.3568(4) -0.1571(3) 0.5401(2) 0.0484(6) Uani 1 d . . 
H10A H -0.4003(4) -0.1795(3) 0.6103(2) 0.058 Uiso 1 calc R . 
C11 C -0.2186(4) -0.0922(3) 0.5019(2) 0.0489(7) Uani 1 d . . 
H11A H -0.1693(4) -0.0708(3) 0.5456(2) 0.059 Uiso 1 calc R . 
C12 C -0.1541(3) -0.0591(3) 0.3969(2) 0.0452(6) Uani 1 d . . 
C13 C -0.2270(4) -0.0901(3) 0.3314(2) 0.0494(7) Uani 1 d . . 
H13A H -0.1830(4) -0.0677(3) 0.2612(2) 0.059 Uiso 1 calc R . 
C14 C -0.3662(4) -0.1546(3) 0.3713(2) 0.0484(7) Uani 1 d . . 
H14A H -0.4161(4) -0.1748(3) 0.3274(2) 0.058 Uiso 1 calc R . 
O15 O -0.0126(3) 0.0009(2) 0.36491(15) 0.0582(6) Uani 1 d . . 
C16 C 0.0491(3) 0.0529(3) 0.2609(2) 0.0483(7) Uani 1 d . . 
C17 C 0.1919(4) -0.0089(3) 0.2117(2) 0.0567(8) Uani 1 d . . 
H17A H 0.2442(4) -0.0850(3) 0.2468(2) 0.068 Uiso 1 calc R . 
C18 C 0.2574(4) 0.0433(4) 0.1091(2) 0.0576(7) Uani 1 d . . 
H18A H 0.3546(4) 0.0025(4) 0.0753(2) 0.069 Uiso 1 calc R . 
C19 C 0.1781(3) 0.1572(3) 0.0561(2) 0.0506(7) Uani 1 d . . 
C20 C 0.0348(4) 0.2185(3) 0.1085(2) 0.0535(7) Uani 1 d . . 
H20A H -0.0183(4) 0.2948(3) 0.0740(2) 0.064 Uiso 1 calc R . 
C21 C -0.0300(4) 0.1675(3) 0.2112(2) 0.0550(7) Uani 1 d . . 
H21A H -0.1252(4) 0.2097(3) 0.2462(2) 0.066 Uiso 1 calc R . 
C22 C 0.2522(4) 0.2147(4) -0.0538(2) 0.0583(8) Uani 1 d . . 
O22 O 0.3980(3) 0.2031(4) -0.0883(2) 0.0879(9) Uani 1 d . . 
C23 C 0.1464(4) 0.2915(3) -0.1201(2) 0.0523(7) Uani 1 d . . 
C24 C 0.1979(4) 0.4068(4) -0.1940(2) 0.0582(8) Uani 1 d . . 
H24A H 0.2963(4) 0.4357(4) -0.2001(2) 0.070 Uiso 1 calc R . 
C25 C 0.1051(4) 0.4794(3) -0.2586(2) 0.0567(7) Uani 1 d . . 
H25A H 0.1392(4) 0.5581(3) -0.3064(2) 0.068 Uiso 1 calc R . 
C26 C -0.0372(4) 0.4343(3) -0.2516(2) 0.0533(7) Uani 1 d . . 
C27 C -0.0918(4) 0.3193(4) -0.1794(3) 0.0610(8) Uani 1 d . . 
H27A H -0.1888(4) 0.2895(4) -0.1753(3) 0.073 Uiso 1 calc R . 
C28 C 0.0001(4) 0.2493(4) -0.1132(2) 0.0597(8) Uani 1 d . . 
H28A H -0.0368(4) 0.1730(4) -0.0635(2) 0.072 Uiso 1 calc R . 
C29 C 0.4582(19) -0.2886(13) -0.0794(11) 0.110(4) Uani 0.42 d P 1 
H29A H 0.5739(19) -0.3084(13) -0.1007(11) 0.132 Uiso 0.42 calc PR 1 
H29B H 0.4294(19) -0.2780(13) -0.0094(11) 0.132 Uiso 0.42 calc PR 1 
Cl1A Cl 0.4015(10) -0.1375(9) -0.1553(5) 0.152(3) Uani 0.42 d P 1 
Cl2A Cl 0.3752(7) -0.4162(5) -0.0844(5) 0.156(2) Uani 0.42 d P 1 
C29A C 0.4261(29) -0.2611(28) -0.1535(21) 0.134(7) Uiso 0.33 d P 2 
H29C H 0.3435(29) -0.3232(28) -0.1213(21) 0.161 Uiso 0.33 calc PR 2 
H29D H 0.4292(29) -0.2355(28) -0.2255(21) 0.161 Uiso 0.33 calc PR 2 
Cl1B Cl 0.3578(8) -0.1160(9) -0.1075(5) 0.105(2) Uani 0.33 d P 2 
Cl2B Cl 0.6018(7) -0.3555(9) -0.1453(6) 0.180(3) Uani 0.33 d P 2 
  
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 0.086(2) 0.0518(12) 0.0728(15) -0.0042(10) -0.0423(13) -0.0143(11) 
C2 0.058(2) 0.0481(15) 0.051(2) 0.0011(12) -0.0222(13) -0.0144(13) 
C3 0.047(2) 0.057(2) 0.057(2) -0.0036(13) -0.0187(13) -0.0059(13) 
C4 0.0456(15) 0.052(2) 0.0467(14) -0.0055(12) -0.0126(12) -0.0025(12) 
C5 0.0442(14) 0.0477(14) 0.0374(13) -0.0004(10) -0.0092(10) -0.0072(11) 
C6 0.0440(15) 0.055(2) 0.052(2) -0.0119(13) -0.0080(12) -0.0052(12) 
C7 0.057(2) 0.056(2) 0.051(2) -0.0134(13) -0.0105(13) -0.0077(13) 
C8 0.0433(14) 0.0468(14) 0.0398(14) -0.0060(11) -0.0065(11) -0.0037(11) 
O8 0.0566(12) 0.0738(14) 0.0444(11) -0.0157(9) -0.0005(9) -0.0151(10) 
C9 0.0452(14) 0.0452(14) 0.0408(13) -0.0070(11) -0.0098(11) -0.0047(11) 
C10 0.052(2) 0.054(2) 0.0359(13) -0.0045(11) -0.0104(11) -0.0076(12) 
C11 0.055(2) 0.055(2) 0.0398(14) -0.0056(11) -0.0176(12) -0.0107(12) 
C12 0.0471(15) 0.0486(14) 0.0399(14) -0.0045(11) -0.0131(11) -0.0094(11) 
C13 0.053(2) 0.060(2) 0.0354(13) -0.0044(11) -0.0110(11) -0.0151(13) 
C14 0.052(2) 0.057(2) 0.0391(13) -0.0061(11) -0.0147(11) -0.0137(12) 
O15 0.0563(12) 0.0807(15) 0.0394(10) 0.0016(9) -0.0163(9) -0.0280(10) 
C16 0.049(2) 0.060(2) 0.0382(13) -0.0050(12) -0.0125(11) -0.0192(13) 
C17 0.054(2) 0.061(2) 0.053(2) 0.0009(13) -0.0194(14) -0.0100(14) 
C18 0.047(2) 0.065(2) 0.055(2) -0.0098(14) -0.0102(13) -0.0020(13) 
C19 0.0462(15) 0.063(2) 0.0415(14) -0.0083(12) -0.0098(12) -0.0108(13) 
C20 0.053(2) 0.058(2) 0.0445(15) -0.0066(12) -0.0119(12) -0.0023(13) 
C21 0.050(2) 0.065(2) 0.046(2) -0.0115(13) -0.0073(12) -0.0036(13) 
C22 0.047(2) 0.078(2) 0.044(2) -0.0091(14) -0.0059(13) -0.0086(14) 
O22 0.0516(14) 0.131(3) 0.0576(14) 0.0031(15) -0.0018(11) -0.0035(14) 
C23 0.053(2) 0.065(2) 0.0365(13) -0.0072(12) -0.0074(11) -0.0126(13) 
C24 0.050(2) 0.079(2) 0.044(2) -0.0051(14) -0.0073(12) -0.0224(15) 
C25 0.063(2) 0.059(2) 0.0463(15) -0.0025(13) -0.0113(13) -0.0207(14) 
C26 0.063(2) 0.054(2) 0.048(2) -0.0087(12) -0.0197(13) -0.0129(13) 
C27 0.062(2) 0.069(2) 0.057(2) -0.0010(15) -0.0233(15) -0.025(2) 
C28 0.069(2) 0.065(2) 0.046(2) 0.0003(13) -0.0174(14) -0.025(2) 
C29 0.144(11) 0.105(8) 0.123(10) -0.033(7) -0.095(9) -0.009(8) 
Cl1A 0.154(6) 0.181(7) 0.143(5) 0.002(5) -0.100(5) -0.024(5) 
Cl2A 0.167(4) 0.133(3) 0.216(5) -0.074(3) -0.098(4) -0.007(3) 
Cl1B 0.096(3) 0.127(4) 0.108(4) -0.023(3) -0.048(3) -0.022(2) 
Cl2B 0.133(4) 0.246(8) 0.213(7) -0.181(7) -0.020(4) -0.003(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 
O1 C26 1.386(4) 2_455 ? 
O1 C2 1.391(4) . ? 
C2 C3 1.378(5) . ? 
C2 C7 1.385(5) . ? 
C3 C4 1.381(4) . ? 
C4 C5 1.401(4) . ? 
C5 C6 1.389(4) . ? 
C5 C8 1.493(4) . ? 
C6 C7 1.376(4) . ? 
C8 O8 1.220(3) . ? 
C8 C9 1.485(4) . ? 
C9 C10 1.390(4) . ? 
C9 C14 1.393(4) . ? 
C10 C11 1.377(4) . ? 
C11 C12 1.389(4) . ? 
C12 O15 1.378(3) . ? 
C12 C13 1.382(4) . ? 
C13 C14 1.383(4) . ? 
O15 C16 1.395(3) . ? 
C16 C17 1.371(5) . ? 
C16 C21 1.381(4) . ? 
C17 C18 1.383(4) . ? 
C18 C19 1.398(5) . ? 
C19 C20 1.389(4) . ? 
C19 C22 1.492(4) . ? 
C20 C21 1.382(4) . ? 
C22 O22 1.223(4) . ? 
C22 C23 1.490(4) . ? 
C23 C28 1.387(5) . ? 
C23 C24 1.389(4) . ? 
C24 C25 1.382(5) . ? 
C25 C26 1.367(5) . ? 
C26 C27 1.383(4) . ? 
C26 O1 1.386(4) 2_455 ? 
C27 C28 1.386(5) . ? 
C29 Cl2A 1.610(12) . ? 
C29 Cl1A 1.714(15) . ? 
C29A Cl2B 1.69(3) . ? 
C29A Cl1B 1.70(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 
C26 O1 C2 117.0(2) 2_455 . ? 
C3 C2 C7 121.3(3) . . ? 
C3 C2 O1 120.3(3) . . ? 
C7 C2 O1 118.3(3) . . ? 
C2 C3 C4 119.3(3) . . ? 
C3 C4 C5 120.6(3) . . ? 
C6 C5 C4 118.6(3) . . ? 
C6 C5 C8 122.9(3) . . ? 
C4 C5 C8 118.2(3) . . ? 
C7 C6 C5 121.3(3) . . ? 
C6 C7 C2 119.0(3) . . ? 
O8 C8 C9 120.3(3) . . ? 
O8 C8 C5 119.1(2) . . ? 
C9 C8 C5 120.6(2) . . ? 
C10 C9 C14 118.2(3) . . ? 
C10 C9 C8 118.7(2) . . ? 
C14 C9 C8 123.0(2) . . ? 
C11 C10 C9 121.6(3) . . ? 
C10 C11 C12 118.9(3) . . ? 
O15 C12 C13 123.7(2) . . ? 
O15 C12 C11 115.3(2) . . ? 
C13 C12 C11 120.9(3) . . ? 
C12 C13 C14 119.2(3) . . ? 
C13 C14 C9 121.1(3) . . ? 
C12 O15 C16 118.8(2) . . ? 
C17 C16 C21 121.7(3) . . ? 
C17 C16 O15 118.3(3) . . ? 
C21 C16 O15 119.9(3) . . ? 
C16 C17 C18 119.3(3) . . ? 
C17 C18 C19 120.3(3) . . ? 
C20 C19 C18 119.0(3) . . ? 
C20 C19 C22 121.2(3) . . ? 
C18 C19 C22 119.8(3) . . ? 
C21 C20 C19 120.8(3) . . ? 
C16 C21 C20 118.9(3) . . ? 
O22 C22 C23 120.4(3) . . ? 
O22 C22 C19 120.5(3) . . ? 
C23 C22 C19 119.1(3) . . ? 
C28 C23 C24 118.5(3) . . ? 
C28 C23 C22 122.4(3) . . ? 
C24 C23 C22 119.1(3) . . ? 
C25 C24 C23 121.0(3) . . ? 
C26 C25 C24 119.4(3) . . ? 
C25 C26 C27 121.2(3) . . ? 
C25 C26 O1 117.6(3) . 2_455 ? 
C27 C26 O1 121.1(3) . 2_455 ? 
C26 C27 C28 119.0(3) . . ? 
C27 C28 C23 120.9(3) . . ? 
Cl2A C29 Cl1A 112.5(7) . . ? 
Cl2B C29A Cl1B 124.2(16) . . ? 
  
_refine_diff_density_max    0.467 
_refine_diff_density_min   -0.264 
_refine_diff_density_rms    0.051