# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1021762'
_audit_update_record             
;
2014-08-29 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H17 O'
_chemical_formula_sum            'C28 H17 O'
_chemical_formula_weight         369.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60

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

_cell_length_a                   11.6165(6)
_cell_length_b                   12.7592(7)
_cell_length_c                   12.4644(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1847.44(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    8845
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      25.36

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9844
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24374
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         25.34
_reflns_number_total             1690
_reflns_number_gt                1005
_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)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1690
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.4154(3) 0.3816(3) 0.2041(4) 0.0829(14) Uani 0.50 1 d P A 1
C1 C 0.30836(18) 0.37174(18) 0.22873(19) 0.0427(6) Uani 0.50 1 d P A 1
C1A C 0.30836(18) 0.37174(18) 0.22873(19) 0.0427(6) Uani 0.50 1 d P A 2
H1A H 0.3897 0.3745 0.2214 0.051 Uiso 0.50 1 calc PR A 2
C2 C 0.25022(18) 0.44919(18) 0.28940(16) 0.0355(6) Uani 1 1 d . . .
C3 C 0.31215(19) 0.53173(18) 0.33942(18) 0.0419(6) Uani 1 1 d . A .
H3 H 0.3934 0.5352 0.3318 0.050 Uiso 1 1 calc R . .
C4 C 0.2563(2) 0.60625(18) 0.39830(18) 0.0433(6) Uani 1 1 d . . .
H4 H 0.2987 0.6613 0.4310 0.052 Uiso 1 1 calc R A .
C5 C 0.1364(2) 0.60178(18) 0.41070(17) 0.0394(6) Uani 1 1 d . A .
H5 H 0.0981 0.6537 0.4521 0.047 Uiso 1 1 calc R . .
C6 C 0.07391(18) 0.52323(16) 0.36357(16) 0.0337(6) Uani 1 1 d . . .
H6 H -0.0071 0.5209 0.3736 0.040 Uiso 1 1 calc R A .
C7 C 0.12813(17) 0.44521(16) 0.30005(16) 0.0291(5) Uani 1 1 d . A .
C8 C 0.06412(16) 0.36625(15) 0.24665(15) 0.0287(5) Uani 1 1 d . . .
C9 C 0.12303(17) 0.28844(16) 0.18583(16) 0.0296(5) Uani 1 1 d . A .
C10 C 0.06345(18) 0.20826(16) 0.12943(16) 0.0354(6) Uani 1 1 d . . .
H10 H -0.0183 0.2067 0.1312 0.042 Uiso 1 1 calc R A .
C11 C 0.1212(2) 0.13359(17) 0.07285(18) 0.0401(6) Uani 1 1 d . A .
H11 H 0.0795 0.0812 0.0352 0.048 Uiso 1 1 calc R . .
C12 C 0.2426(2) 0.13362(17) 0.06978(18) 0.0439(6) Uani 1 1 d . . .
H12 H 0.2824 0.0803 0.0317 0.053 Uiso 1 1 calc R A .
C13 C 0.30250(19) 0.20946(18) 0.12096(19) 0.0437(6) Uani 1 1 d . A .
H13 H 0.3842 0.2089 0.1182 0.052 Uiso 1 1 calc R . .
C14 C 0.24517(18) 0.29015(17) 0.17888(17) 0.0351(6) Uani 1 1 d . . .


_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 C1 1.287(3) . ?
C1 C2 1.416(3) . ?
C1 C14 1.417(3) . ?
C2 C3 1.420(3) . ?
C2 C7 1.425(3) . ?
C3 C4 1.365(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.419(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(3) . ?
C8 C9 1.424(3) . ?
C8 C8 1.492(4) 4 ?
C9 C14 1.422(3) . ?
C9 C10 1.421(3) . ?
C10 C11 1.362(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.352(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.423(3) . ?
C13 H13 0.9500 . ?

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
O1 C1 C2 121.3(3) . . ?
O1 C1 C14 117.9(3) . . ?
C2 C1 C14 120.0(2) . . ?
C1 C2 C3 120.7(2) . . ?
C1 C2 C7 120.0(2) . . ?
C3 C2 C7 119.3(2) . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.2(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 121.83(19) . . ?
C6 C7 C2 117.93(19) . . ?
C8 C7 C2 120.2(2) . . ?
C7 C8 C9 119.55(19) . . ?
C7 C8 C8 119.82(16) . 4 ?
C9 C8 C8 120.63(16) . 4 ?
C14 C9 C10 117.84(19) . . ?
C14 C9 C8 120.08(19) . . ?
C10 C9 C8 122.07(19) . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C1 C14 C9 120.1(2) . . ?
C1 C14 C13 120.8(2) . . ?
C9 C14 C13 119.1(2) . . ?

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
O1 C1 C2 C3 -10.2(4) . . . . ?
C14 C1 C2 C3 -179.7(2) . . . . ?
O1 C1 C2 C7 169.4(3) . . . . ?
C14 C1 C2 C7 -0.2(3) . . . . ?
C1 C2 C3 C4 -179.7(2) . . . . ?
C7 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C5 C6 C7 C8 -177.0(2) . . . . ?
C5 C6 C7 C2 1.9(3) . . . . ?
C1 C2 C7 C6 178.65(19) . . . . ?
C3 C2 C7 C6 -1.8(3) . . . . ?
C1 C2 C7 C8 -2.5(3) . . . . ?
C3 C2 C7 C8 177.08(19) . . . . ?
C6 C7 C8 C9 -178.63(18) . . . . ?
C2 C7 C8 C9 2.5(3) . . . . ?
C6 C7 C8 C8 2.2(3) . . . 4 ?
C2 C7 C8 C8 -176.61(19) . . . 4 ?
C7 C8 C9 C14 0.0(3) . . . . ?
C8 C8 C9 C14 179.14(19) 4 . . . ?
C7 C8 C9 C10 -179.13(19) . . . . ?
C8 C8 C9 C10 0.0(3) 4 . . . ?
C14 C9 C10 C11 1.8(3) . . . . ?
C8 C9 C10 C11 -179.1(2) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C13 -1.6(3) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
O1 C1 C14 C9 -167.2(3) . . . . ?
C2 C1 C14 C9 2.7(3) . . . . ?
O1 C1 C14 C13 12.5(4) . . . . ?
C2 C1 C14 C13 -177.6(2) . . . . ?
C10 C9 C14 C1 176.55(19) . . . . ?
C8 C9 C14 C1 -2.6(3) . . . . ?
C10 C9 C14 C13 -3.1(3) . . . . ?
C8 C9 C14 C13 177.71(19) . . . . ?
C12 C13 C14 C1 -177.5(2) . . . . ?
C12 C13 C14 C9 2.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_30723ta
_database_code_depnum_ccdc_archive 'CCDC 1021763'
_audit_update_record             
;
2014-08-29 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18 O, C28 H17 O, 2.5(C H Cl3)'
_chemical_formula_sum            'C58.50 H37.50 Cl7.50 O2'
_chemical_formula_weight         1038.26

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5782(3)
_cell_length_b                   14.3354(5)
_cell_length_c                   16.4867(5)
_cell_angle_alpha                96.3005(8)
_cell_angle_beta                 101.7870(11)
_cell_angle_gamma                113.7045(8)
_cell_volume                     2395.88(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    20803
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      25.38

_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9438
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34238
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.35
_reflns_number_total             8742
_reflns_number_gt                6049
_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)+(0.0730P)²+0.4181P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8742
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
C1 C 0.9440(2) 0.29011(18) 0.24113(16) 0.0208(6) Uani 1 1 d . . .
C2 C 0.8983(2) 0.29659(18) 0.31288(16) 0.0197(5) Uani 1 1 d . . .
C3 C 0.9849(2) 0.34970(19) 0.39543(16) 0.0239(6) Uani 1 1 d . . .
H1 H 1.0769 0.3801 0.4026 0.029 Uiso 1 1 calc R . .
C4 C 0.9384(3) 0.3577(2) 0.46382(17) 0.0265(6) Uani 1 1 d . . .
H2 H 0.9978 0.3936 0.5181 0.032 Uiso 1 1 calc R . .
C5 C 0.8014(3) 0.3124(2) 0.45428(17) 0.0264(6) Uani 1 1 d . . .
H3 H 0.7694 0.3183 0.5024 0.032 Uiso 1 1 calc R . .
C6 C 0.7156(2) 0.26082(19) 0.37717(16) 0.0222(6) Uani 1 1 d . . .
H4 H 0.6242 0.2314 0.3722 0.027 Uiso 1 1 calc R . .
C7 C 0.7592(2) 0.24949(18) 0.30303(16) 0.0200(5) Uani 1 1 d . . .
C8 C 0.6707(2) 0.19649(18) 0.22272(16) 0.0201(5) Uani 1 1 d . . .
C9 C 0.7187(2) 0.18746(18) 0.15189(16) 0.0203(5) Uani 1 1 d . . .
C10 C 0.6332(3) 0.1340(2) 0.06928(17) 0.0259(6) Uani 1 1 d . . .
H5 H 0.5411 0.1026 0.0617 0.031 Uiso 1 1 calc R . .
C11 C 0.6811(3) 0.1272(2) 0.00096(17) 0.0281(6) Uani 1 1 d . . .
H6 H 0.6222 0.0907 -0.0534 0.034 Uiso 1 1 calc R . .
C12 C 0.8176(3) 0.1740(2) 0.01043(17) 0.0285(6) Uani 1 1 d . . .
H7 H 0.8496 0.1689 -0.0377 0.034 Uiso 1 1 calc R . .
C13 C 0.9031(3) 0.2260(2) 0.08745(17) 0.0251(6) Uani 1 1 d . . .
H8 H 0.9946 0.2567 0.0927 0.030 Uiso 1 1 calc R . .
C14 C 0.8576(2) 0.23546(19) 0.16099(16) 0.0213(6) Uani 1 1 d . . .
O1 O 1.07404(17) 0.33632(14) 0.24498(12) 0.0310(5) Uani 1 1 d . . .
H39 H 1.1179 0.3669 0.2952 0.037 Uiso 1 1 calc R . .
C15 C 0.5263(2) 0.15051(18) 0.21307(15) 0.0193(5) Uani 1 1 d . . .
C16 C 0.4572(2) 0.21114(19) 0.19611(15) 0.0204(5) Uani 1 1 d . . .
C17 C 0.5181(3) 0.31524(19) 0.18387(16) 0.0244(6) Uani 1 1 d . . .
H9 H 0.6091 0.3459 0.1876 0.029 Uiso 1 1 calc R . .
C18 C 0.4490(3) 0.3709(2) 0.16708(17) 0.0286(6) Uani 1 1 d . . .
H10 H 0.4919 0.4396 0.1585 0.034 Uiso 1 1 calc R . .
C19 C 0.3133(3) 0.3282(2) 0.16214(18) 0.0303(6) Uani 1 1 d . . .
H11 H 0.2658 0.3682 0.1507 0.036 Uiso 1 1 calc R . .
C20 C 0.2516(3) 0.2299(2) 0.17385(17) 0.0279(6) Uani 1 1 d . . .
H12 H 0.1610 0.2022 0.1711 0.033 Uiso 1 1 calc R . .
C21 C 0.3193(2) 0.16730(19) 0.19020(16) 0.0217(6) Uani 1 1 d . . .
C22 C 0.2552(2) 0.06467(19) 0.19859(16) 0.0239(6) Uani 1 1 d . . .
H13 H 0.1642 0.0364 0.1951 0.029 Uiso 1 1 calc R . .
C23 C 0.3207(2) 0.00268(19) 0.21196(16) 0.0212(6) Uani 1 1 d . . .
C24 C 0.2545(3) -0.1035(2) 0.21628(16) 0.0262(6) Uani 1 1 d . . .
H14 H 0.1629 -0.1331 0.2108 0.031 Uiso 1 1 calc R . .
C25 C 0.3190(3) -0.1635(2) 0.22807(17) 0.0296(6) Uani 1 1 d . . .
H15 H 0.2726 -0.2348 0.2294 0.036 Uiso 1 1 calc R . .
C26 C 0.4566(3) -0.1193(2) 0.23845(17) 0.0292(6) Uani 1 1 d . . .
H16 H 0.5019 -0.1613 0.2479 0.035 Uiso 1 1 calc R . .
C27 C 0.5241(3) -0.0185(2) 0.23510(16) 0.0248(6) Uani 1 1 d . . .
H17 H 0.6160 0.0091 0.2425 0.030 Uiso 1 1 calc R . .
C28 C 0.4596(2) 0.04705(19) 0.22068(15) 0.0204(5) Uani 1 1 d . . .
C29 C 0.6381(2) 0.42683(19) 0.63288(17) 0.0224(6) Uani 1 1 d . . .
C30 C 0.6074(2) 0.40246(19) 0.71211(17) 0.0228(6) Uani 1 1 d . . .
C31 C 0.7077(3) 0.4317(2) 0.78661(17) 0.0263(6) Uani 1 1 d . . .
H18 H 0.7963 0.4668 0.7855 0.032 Uiso 1 1 calc R . .
C32 C 0.6803(3) 0.4105(2) 0.86165(18) 0.0305(6) Uani 1 1 d . . .
H19 H 0.7497 0.4304 0.9118 0.037 Uiso 1 1 calc R . .
C33 C 0.5495(3) 0.3592(2) 0.86411(17) 0.0283(6) Uani 1 1 d . . .
H20 H 0.5307 0.3457 0.9162 0.034 Uiso 1 1 calc R . .
C34 C 0.4494(3) 0.32873(19) 0.79206(17) 0.0248(6) Uani 1 1 d . . .
H21 H 0.3614 0.2944 0.7949 0.030 Uiso 1 1 calc R . .
C35 C 0.4738(2) 0.34726(18) 0.71312(16) 0.0209(5) Uani 1 1 d . . .
C36 C 0.3704(2) 0.31134(18) 0.63671(16) 0.0203(5) Uani 1 1 d . . .
C37 C 0.3985(2) 0.33050(18) 0.55815(16) 0.0206(5) Uani 1 1 d . . .
C38 C 0.2983(3) 0.2955(2) 0.48174(17) 0.0252(6) Uani 1 1 d . . .
H22 H 0.2096 0.2593 0.4825 0.030 Uiso 1 1 calc R . .
C39 C 0.3259(3) 0.3124(2) 0.40622(17) 0.0280(6) Uani 1 1 d . . .
H23 H 0.2565 0.2872 0.3554 0.034 Uiso 1 1 calc R . .
C40 C 0.4561(3) 0.3669(2) 0.40360(18) 0.0280(6) Uani 1 1 d . . .
H24 H 0.4750 0.3780 0.3511 0.034 Uiso 1 1 calc R . .
C41 C 0.5564(3) 0.4042(2) 0.47755(17) 0.0250(6) Uani 1 1 d . . .
H25 H 0.6441 0.4425 0.4757 0.030 Uiso 1 1 calc R . .
C42 C 0.5312(2) 0.38675(19) 0.55519(17) 0.0223(6) Uani 1 1 d . . .
O2 O 0.75302(17) 0.48198(15) 0.63240(12) 0.0325(5) Uani 1 1 d . . .
C43 C 0.2316(2) 0.25251(19) 0.63829(16) 0.0219(6) Uani 1 1 d . . .
C44 C 0.1739(2) 0.14300(19) 0.62348(16) 0.0214(6) Uani 1 1 d . . .
C45 C 0.2436(3) 0.0836(2) 0.60719(17) 0.0268(6) Uani 1 1 d . . .
H26 H 0.3320 0.1186 0.6054 0.032 Uiso 1 1 calc R . .
C46 C 0.1856(3) -0.0224(2) 0.59413(18) 0.0314(7) Uani 1 1 d . . .
H27 H 0.2339 -0.0604 0.5835 0.038 Uiso 1 1 calc R . .
C47 C 0.0539(3) -0.0765(2) 0.59624(19) 0.0327(7) Uani 1 1 d . . .
H28 H 0.0147 -0.1504 0.5876 0.039 Uiso 1 1 calc R . .
C48 C -0.0165(3) -0.0235(2) 0.61045(18) 0.0294(6) Uani 1 1 d . . .
H29 H -0.1052 -0.0610 0.6109 0.035 Uiso 1 1 calc R . .
C49 C 0.0398(2) 0.08765(19) 0.62481(16) 0.0225(6) Uani 1 1 d . . .
C50 C -0.0308(2) 0.1431(2) 0.64060(16) 0.0248(6) Uani 1 1 d . . .
H30 H -0.1195 0.1061 0.6412 0.030 Uiso 1 1 calc R . .
C51 C 0.0256(2) 0.25204(19) 0.65558(16) 0.0218(6) Uani 1 1 d . . .
C52 C -0.0463(2) 0.3098(2) 0.67116(16) 0.0248(6) Uani 1 1 d . . .
H31 H -0.1351 0.2735 0.6717 0.030 Uiso 1 1 calc R . .
C53 C 0.0096(3) 0.4151(2) 0.68509(16) 0.0250(6) Uani 1 1 d . . .
H32 H -0.0403 0.4519 0.6950 0.030 Uiso 1 1 calc R . .
C54 C 0.1422(2) 0.4712(2) 0.68504(16) 0.0239(6) Uani 1 1 d . . .
H33 H 0.1807 0.5452 0.6951 0.029 Uiso 1 1 calc R . .
C55 C 0.2146(2) 0.41943(19) 0.67057(16) 0.0223(6) Uani 1 1 d . . .
H34 H 0.3034 0.4581 0.6710 0.027 Uiso 1 1 calc R . .
C56 C 0.1598(2) 0.30844(19) 0.65477(15) 0.0203(5) Uani 1 1 d . . .
C57 C 0.1776(3) 0.0633(3) 0.9248(2) 0.0391(9) Uani 0.857(2) 1 d P A 2
H37 H 0.1681 0.0032 0.9528 0.047 Uiso 0.857(2) 1 calc PR A 2
Cl1 Cl 0.34252(11) 0.15289(12) 0.96290(11) 0.0541(4) Uani 0.857(2) 1 d P A 2
Cl2 Cl 0.13181(10) 0.01224(8) 0.81595(6) 0.0529(3) Uani 0.857(2) 1 d P A 2
Cl3 Cl 0.0719(6) 0.1131(4) 0.9565(4) 0.0608(16) Uani 0.5141(13) 1 d P A 2
Cl10 Cl 0.0927(9) 0.1415(6) 0.9355(6) 0.0610(19) Uani 0.3427(9) 1 d P A 3
C58 C 0.8417(3) 0.5665(2) 0.10576(19) 0.0352(7) Uani 1 1 d . . .
H35 H 0.8675 0.5998 0.1673 0.042 Uiso 1 1 calc R . .
Cl4 Cl 0.81517(9) 0.43568(6) 0.09682(5) 0.0499(2) Uani 1 1 d . . .
Cl5 Cl 0.96975(9) 0.63288(7) 0.06236(7) 0.0612(3) Uani 1 1 d . . .
Cl6 Cl 0.69762(9) 0.57424(7) 0.05484(6) 0.0540(2) Uani 1 1 d . . .
C59 C 0.5073(5) -0.0229(5) 0.5421(4) 0.0379(14) Uani 0.50 1 d P B -1
H36 H 0.4606 -0.0220 0.5868 0.045 Uiso 0.50 1 calc PR B -1
Cl7 Cl 0.6057(11) 0.1050(8) 0.5388(6) 0.0667(17) Uani 0.50 1 d P B -1
Cl8 Cl 0.60179(15) -0.09062(13) 0.56635(10) 0.0442(4) Uani 0.50 1 d P B -1
Cl9 Cl 0.3905(10) -0.0863(7) 0.4434(6) 0.0692(17) Uani 0.50 1 d P B -1
Cl11 Cl 0.0786(6) 0.0382(7) 0.9707(4) 0.056(2) Uani 0.143(2) 1 d P . 4
Cl12 Cl 0.1217(7) 0.1521(7) 0.8389(5) 0.090(3) Uani 0.143(2) 1 d P A 4
Cl13 Cl 0.341(2) 0.137(2) 0.9377(16) 0.186(11) Uiso 0.143(2) 1 d P A 4
C60 C 0.183(3) 0.142(3) 0.940(2) 0.070(8) Uiso 0.143(2) 1 d P A 4
H38 H 0.2026 0.2076 0.9803 0.084 Uiso 0.143(2) 1 calc PR A 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
C1 O1 1.364(3) . ?
C1 C2 1.399(3) . ?
C1 C14 1.401(4) . ?
C2 C3 1.428(4) . ?
C2 C7 1.440(3) . ?
C3 C4 1.358(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.418(4) . ?
C4 H2 0.9500 . ?
C5 C6 1.355(4) . ?
C5 H3 0.9500 . ?
C6 C7 1.431(3) . ?
C6 H4 0.9500 . ?
C7 C8 1.407(3) . ?
C8 C9 1.407(3) . ?
C8 C15 1.496(3) . ?
C9 C10 1.426(4) . ?
C9 C14 1.440(3) . ?
C10 C11 1.364(4) . ?
C10 H5 0.9500 . ?
C11 C12 1.413(4) . ?
C11 H6 0.9500 . ?
C12 C13 1.354(4) . ?
C12 H7 0.9500 . ?
C13 C14 1.431(3) . ?
C13 H8 0.9500 . ?
O1 H39 0.8400 . ?
C15 C28 1.404(3) . ?
C15 C16 1.412(3) . ?
C16 C17 1.429(3) . ?
C16 C21 1.439(3) . ?
C17 C18 1.351(4) . ?
C17 H9 0.9500 . ?
C18 C19 1.420(4) . ?
C18 H10 0.9500 . ?
C19 C20 1.356(4) . ?
C19 H11 0.9500 . ?
C20 C21 1.423(4) . ?
C20 H12 0.9500 . ?
C21 C22 1.394(3) . ?
C22 C23 1.390(4) . ?
C22 H13 0.9500 . ?
C23 C24 1.421(3) . ?
C23 C28 1.440(3) . ?
C24 C25 1.352(4) . ?
C24 H14 0.9500 . ?
C25 C26 1.422(4) . ?
C25 H15 0.9500 . ?
C26 C27 1.352(4) . ?
C26 H16 0.9500 . ?
C27 C28 1.428(3) . ?
C27 H17 0.9500 . ?
C29 O2 1.247(3) . ?
C29 C42 1.456(4) . ?
C29 C30 1.464(4) . ?
C30 C31 1.395(4) . ?
C30 C35 1.431(3) . ?
C31 C32 1.374(4) . ?
C31 H18 0.9500 . ?
C32 C33 1.404(4) . ?
C32 H19 0.9500 . ?
C33 C34 1.365(4) . ?
C33 H20 0.9500 . ?
C34 C35 1.418(4) . ?
C34 H21 0.9500 . ?
C35 C36 1.425(4) . ?
C36 C37 1.427(3) . ?
C36 C43 1.492(3) . ?
C37 C38 1.407(4) . ?
C37 C42 1.434(3) . ?
C38 C39 1.370(4) . ?
C38 H22 0.9500 . ?
C39 C40 1.405(4) . ?
C39 H23 0.9500 . ?
C40 C41 1.378(4) . ?
C40 H24 0.9500 . ?
C41 C42 1.397(4) . ?
C41 H25 0.9500 . ?
C43 C44 1.406(3) . ?
C43 C56 1.410(3) . ?
C44 C45 1.428(4) . ?
C44 C49 1.438(3) . ?
C45 C46 1.362(4) . ?
C45 H26 0.9500 . ?
C46 C47 1.416(4) . ?
C46 H27 0.9500 . ?
C47 C48 1.355(4) . ?
C47 H28 0.9500 . ?
C48 C49 1.427(4) . ?
C48 H29 0.9500 . ?
C49 C50 1.390(4) . ?
C50 C51 1.399(3) . ?
C50 H30 0.9500 . ?
C51 C52 1.428(4) . ?
C51 C56 1.439(3) . ?
C52 C53 1.353(4) . ?
C52 H31 0.9500 . ?
C53 C54 1.418(4) . ?
C53 H32 0.9500 . ?
C54 C55 1.362(3) . ?
C54 H33 0.9500 . ?
C55 C56 1.425(3) . ?
C55 H34 0.9500 . ?
C57 Cl2 1.745(4) . ?
C57 Cl1 1.747(4) . ?
C57 Cl3 1.779(7) . ?
C57 H37 1.0000 . ?
C58 Cl5 1.750(3) . ?
C58 Cl4 1.759(3) . ?
C58 Cl6 1.759(3) . ?
C58 H35 1.0000 . ?
C59 Cl7 1.741(10) . ?
C59 Cl8 1.750(6) . ?
C59 Cl9 1.757(11) . ?
C59 H36 1.0000 . ?
Cl11 C60 1.71(3) . ?
Cl11 Cl11 2.189(12) 2_557 ?
Cl12 C60 1.72(3) . ?
Cl13 C60 1.87(4) . ?
C60 H38 1.0000 . ?

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
O1 C1 C2 122.2(2) . . ?
O1 C1 C14 116.3(2) . . ?
C2 C1 C14 121.4(2) . . ?
C1 C2 C3 122.3(2) . . ?
C1 C2 C7 118.9(2) . . ?
C3 C2 C7 118.8(2) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H1 119.3 . . ?
C2 C3 H1 119.3 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H2 120.0 . . ?
C5 C4 H2 120.0 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H3 119.7 . . ?
C4 C5 H3 119.7 . . ?
C5 C6 C7 121.7(2) . . ?
C5 C6 H4 119.1 . . ?
C7 C6 H4 119.1 . . ?
C8 C7 C6 122.0(2) . . ?
C8 C7 C2 120.5(2) . . ?
C6 C7 C2 117.5(2) . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 C15 119.8(2) . . ?
C9 C8 C15 120.4(2) . . ?
C8 C9 C10 121.9(2) . . ?
C8 C9 C14 120.1(2) . . ?
C10 C9 C14 117.9(2) . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H5 119.4 . . ?
C9 C10 H5 119.4 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H6 119.8 . . ?
C12 C11 H6 119.8 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H7 119.7 . . ?
C11 C12 H7 119.7 . . ?
C12 C13 C14 120.9(2) . . ?
C12 C13 H8 119.5 . . ?
C14 C13 H8 119.5 . . ?
C1 C14 C13 122.0(2) . . ?
C1 C14 C9 119.2(2) . . ?
C13 C14 C9 118.7(2) . . ?
C1 O1 H39 109.5 . . ?
C28 C15 C16 120.1(2) . . ?
C28 C15 C8 119.9(2) . . ?
C16 C15 C8 119.9(2) . . ?
C15 C16 C17 122.9(2) . . ?
C15 C16 C21 119.4(2) . . ?
C17 C16 C21 117.7(2) . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 H9 119.3 . . ?
C16 C17 H9 119.3 . . ?
C17 C18 C19 120.9(2) . . ?
C17 C18 H10 119.6 . . ?
C19 C18 H10 119.6 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H11 120.1 . . ?
C18 C19 H11 120.1 . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 H12 119.2 . . ?
C21 C20 H12 119.2 . . ?
C22 C21 C20 121.9(2) . . ?
C22 C21 C16 119.5(2) . . ?
C20 C21 C16 118.6(2) . . ?
C23 C22 C21 121.7(2) . . ?
C23 C22 H13 119.1 . . ?
C21 C22 H13 119.1 . . ?
C22 C23 C24 121.9(2) . . ?
C22 C23 C28 119.0(2) . . ?
C24 C23 C28 119.0(2) . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 H14 119.3 . . ?
C23 C24 H14 119.3 . . ?
C24 C25 C26 119.7(2) . . ?
C24 C25 H15 120.2 . . ?
C26 C25 H15 120.2 . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H16 119.4 . . ?
C25 C26 H16 119.4 . . ?
C26 C27 C28 121.2(2) . . ?
C26 C27 H17 119.4 . . ?
C28 C27 H17 119.4 . . ?
C15 C28 C27 122.3(2) . . ?
C15 C28 C23 120.1(2) . . ?
C27 C28 C23 117.6(2) . . ?
O2 C29 C42 120.9(2) . . ?
O2 C29 C30 120.6(2) . . ?
C42 C29 C30 118.5(2) . . ?
C31 C30 C35 119.6(2) . . ?
C31 C30 C29 120.4(2) . . ?
C35 C30 C29 119.9(2) . . ?
C32 C31 C30 121.1(2) . . ?
C32 C31 H18 119.5 . . ?
C30 C31 H18 119.5 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H19 120.1 . . ?
C33 C32 H19 120.1 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H20 119.8 . . ?
C32 C33 H20 119.8 . . ?
C33 C34 C35 121.4(2) . . ?
C33 C34 H21 119.3 . . ?
C35 C34 H21 119.3 . . ?
C34 C35 C36 121.9(2) . . ?
C34 C35 C30 117.6(2) . . ?
C36 C35 C30 120.5(2) . . ?
C35 C36 C37 120.5(2) . . ?
C35 C36 C43 120.0(2) . . ?
C37 C36 C43 119.5(2) . . ?
C38 C37 C36 121.7(2) . . ?
C38 C37 C42 118.0(2) . . ?
C36 C37 C42 120.4(2) . . ?
C39 C38 C37 121.5(2) . . ?
C39 C38 H22 119.3 . . ?
C37 C38 H22 119.3 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H23 119.8 . . ?
C40 C39 H23 119.8 . . ?
C41 C40 C39 119.7(2) . . ?
C41 C40 H24 120.1 . . ?
C39 C40 H24 120.1 . . ?
C40 C41 C42 121.1(2) . . ?
C40 C41 H25 119.4 . . ?
C42 C41 H25 119.4 . . ?
C41 C42 C37 119.4(2) . . ?
C41 C42 C29 120.6(2) . . ?
C37 C42 C29 120.0(2) . . ?
C44 C43 C56 120.8(2) . . ?
C44 C43 C36 120.2(2) . . ?
C56 C43 C36 119.0(2) . . ?
C43 C44 C45 122.5(2) . . ?
C43 C44 C49 119.4(2) . . ?
C45 C44 C49 118.1(2) . . ?
C46 C45 C44 121.2(2) . . ?
C46 C45 H26 119.4 . . ?
C44 C45 H26 119.4 . . ?
C45 C46 C47 120.5(2) . . ?
C45 C46 H27 119.7 . . ?
C47 C46 H27 119.7 . . ?
C48 C47 C46 120.4(2) . . ?
C48 C47 H28 119.8 . . ?
C46 C47 H28 119.8 . . ?
C47 C48 C49 121.3(2) . . ?
C47 C48 H29 119.3 . . ?
C49 C48 H29 119.3 . . ?
C50 C49 C48 121.9(2) . . ?
C50 C49 C44 119.6(2) . . ?
C48 C49 C44 118.5(2) . . ?
C49 C50 C51 121.5(2) . . ?
C49 C50 H30 119.3 . . ?
C51 C50 H30 119.3 . . ?
C50 C51 C52 122.0(2) . . ?
C50 C51 C56 119.5(2) . . ?
C52 C51 C56 118.5(2) . . ?
C53 C52 C51 121.2(2) . . ?
C53 C52 H31 119.4 . . ?
C51 C52 H31 119.4 . . ?
C52 C53 C54 120.5(2) . . ?
C52 C53 H32 119.7 . . ?
C54 C53 H32 119.7 . . ?
C55 C54 C53 120.3(2) . . ?
C55 C54 H33 119.9 . . ?
C53 C54 H33 119.9 . . ?
C54 C55 C56 121.3(2) . . ?
C54 C55 H34 119.3 . . ?
C56 C55 H34 119.3 . . ?
C43 C56 C55 122.7(2) . . ?
C43 C56 C51 119.2(2) . . ?
C55 C56 C51 118.1(2) . . ?
Cl2 C57 Cl1 112.6(2) . . ?
Cl2 C57 Cl3 113.3(3) . . ?
Cl1 C57 Cl3 112.3(3) . . ?
Cl2 C57 H37 106.0 . . ?
Cl1 C57 H37 106.0 . . ?
Cl3 C57 H37 106.0 . . ?
Cl5 C58 Cl4 109.54(16) . . ?
Cl5 C58 Cl6 110.71(16) . . ?
Cl4 C58 Cl6 110.62(17) . . ?
Cl5 C58 H35 108.6 . . ?
Cl4 C58 H35 108.6 . . ?
Cl6 C58 H35 108.6 . . ?
Cl7 C59 Cl8 110.8(5) . . ?
Cl7 C59 Cl9 109.5(5) . . ?
Cl8 C59 Cl9 109.7(5) . . ?
Cl7 C59 H36 109.0 . . ?
Cl8 C59 H36 109.0 . . ?
Cl9 C59 H36 109.0 . . ?
C60 Cl11 Cl11 153.6(16) . 2_557 ?
Cl11 C60 Cl12 113.7(19) . . ?
Cl11 C60 Cl13 113(2) . . ?
Cl12 C60 Cl13 103.8(18) . . ?
Cl11 C60 H38 108.7 . . ?
Cl12 C60 H38 108.7 . . ?
Cl13 C60 H38 108.7 . . ?

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
O1 C1 C2 C3 -1.7(4) . . . . ?
C14 C1 C2 C3 178.4(2) . . . . ?
O1 C1 C2 C7 177.3(2) . . . . ?
C14 C1 C2 C7 -2.6(3) . . . . ?
C1 C2 C3 C4 178.1(2) . . . . ?
C7 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C5 C6 C7 C8 -179.7(2) . . . . ?
C5 C6 C7 C2 -1.0(4) . . . . ?
C1 C2 C7 C8 0.9(3) . . . . ?
C3 C2 C7 C8 180.0(2) . . . . ?
C1 C2 C7 C6 -177.8(2) . . . . ?
C3 C2 C7 C6 1.3(3) . . . . ?
C6 C7 C8 C9 -179.9(2) . . . . ?
C2 C7 C8 C9 1.4(3) . . . . ?
C6 C7 C8 C15 0.4(4) . . . . ?
C2 C7 C8 C15 -178.3(2) . . . . ?
C7 C8 C9 C10 179.6(2) . . . . ?
C15 C8 C9 C10 -0.6(4) . . . . ?
C7 C8 C9 C14 -2.2(3) . . . . ?
C15 C8 C9 C14 177.5(2) . . . . ?
C8 C9 C10 C11 179.0(2) . . . . ?
C14 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
O1 C1 C14 C13 1.6(3) . . . . ?
C2 C1 C14 C13 -178.4(2) . . . . ?
O1 C1 C14 C9 -178.1(2) . . . . ?
C2 C1 C14 C9 1.8(4) . . . . ?
C12 C13 C14 C1 -179.1(2) . . . . ?
C12 C13 C14 C9 0.7(4) . . . . ?
C8 C9 C14 C1 0.6(3) . . . . ?
C10 C9 C14 C1 178.9(2) . . . . ?
C8 C9 C14 C13 -179.1(2) . . . . ?
C10 C9 C14 C13 -0.9(3) . . . . ?
C7 C8 C15 C28 -91.0(3) . . . . ?
C9 C8 C15 C28 89.2(3) . . . . ?
C7 C8 C15 C16 89.1(3) . . . . ?
C9 C8 C15 C16 -90.6(3) . . . . ?
C28 C15 C16 C17 -177.1(2) . . . . ?
C8 C15 C16 C17 2.7(4) . . . . ?
C28 C15 C16 C21 2.5(4) . . . . ?
C8 C15 C16 C21 -177.6(2) . . . . ?
C15 C16 C17 C18 179.5(2) . . . . ?
C21 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C19 C20 C21 C22 -177.1(3) . . . . ?
C19 C20 C21 C16 1.4(4) . . . . ?
C15 C16 C21 C22 -2.0(4) . . . . ?
C17 C16 C21 C22 177.6(2) . . . . ?
C15 C16 C21 C20 179.4(2) . . . . ?
C17 C16 C21 C20 -0.9(3) . . . . ?
C20 C21 C22 C23 178.0(2) . . . . ?
C16 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 -176.8(2) . . . . ?
C21 C22 C23 C28 2.5(4) . . . . ?
C22 C23 C24 C25 179.0(3) . . . . ?
C28 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C26 1.5(4) . . . . ?
C24 C25 C26 C27 -1.3(4) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C16 C15 C28 C27 178.0(2) . . . . ?
C8 C15 C28 C27 -1.9(4) . . . . ?
C16 C15 C28 C23 -0.6(4) . . . . ?
C8 C15 C28 C23 179.6(2) . . . . ?
C26 C27 C28 C15 -177.0(2) . . . . ?
C26 C27 C28 C23 1.5(4) . . . . ?
C22 C23 C28 C15 -1.9(4) . . . . ?
C24 C23 C28 C15 177.3(2) . . . . ?
C22 C23 C28 C27 179.5(2) . . . . ?
C24 C23 C28 C27 -1.3(3) . . . . ?
O2 C29 C30 C31 -6.5(4) . . . . ?
C42 C29 C30 C31 174.6(2) . . . . ?
O2 C29 C30 C35 174.3(2) . . . . ?
C42 C29 C30 C35 -4.7(3) . . . . ?
C35 C30 C31 C32 -1.5(4) . . . . ?
C29 C30 C31 C32 179.2(2) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C33 C34 C35 C36 176.9(2) . . . . ?
C33 C34 C35 C30 -2.1(4) . . . . ?
C31 C30 C35 C34 2.8(3) . . . . ?
C29 C30 C35 C34 -178.0(2) . . . . ?
C31 C30 C35 C36 -176.3(2) . . . . ?
C29 C30 C35 C36 3.0(3) . . . . ?
C34 C35 C36 C37 -179.4(2) . . . . ?
C30 C35 C36 C37 -0.4(3) . . . . ?
C34 C35 C36 C43 0.1(4) . . . . ?
C30 C35 C36 C43 179.1(2) . . . . ?
C35 C36 C37 C38 179.7(2) . . . . ?
C43 C36 C37 C38 0.2(3) . . . . ?
C35 C36 C37 C42 -0.4(3) . . . . ?
C43 C36 C37 C42 -179.9(2) . . . . ?
C36 C37 C38 C39 -178.8(2) . . . . ?
C42 C37 C38 C39 1.3(4) . . . . ?
C37 C38 C39 C40 -0.8(4) . . . . ?
C38 C39 C40 C41 -0.6(4) . . . . ?
C39 C40 C41 C42 1.5(4) . . . . ?
C40 C41 C42 C37 -1.1(4) . . . . ?
C40 C41 C42 C29 -179.9(2) . . . . ?
C38 C37 C42 C41 -0.3(3) . . . . ?
C36 C37 C42 C41 179.8(2) . . . . ?
C38 C37 C42 C29 178.5(2) . . . . ?
C36 C37 C42 C29 -1.4(3) . . . . ?
O2 C29 C42 C41 3.7(4) . . . . ?
C30 C29 C42 C41 -177.3(2) . . . . ?
O2 C29 C42 C37 -175.0(2) . . . . ?
C30 C29 C42 C37 3.9(3) . . . . ?
C35 C36 C43 C44 -92.1(3) . . . . ?
C37 C36 C43 C44 87.5(3) . . . . ?
C35 C36 C43 C56 87.9(3) . . . . ?
C37 C36 C43 C56 -92.5(3) . . . . ?
C56 C43 C44 C45 -179.5(2) . . . . ?
C36 C43 C44 C45 0.5(4) . . . . ?
C56 C43 C44 C49 0.3(4) . . . . ?
C36 C43 C44 C49 -179.7(2) . . . . ?
C43 C44 C45 C46 179.2(3) . . . . ?
C49 C44 C45 C46 -0.7(4) . . . . ?
C44 C45 C46 C47 0.1(4) . . . . ?
C45 C46 C47 C48 0.7(4) . . . . ?
C46 C47 C48 C49 -0.9(4) . . . . ?
C47 C48 C49 C50 -179.1(3) . . . . ?
C47 C48 C49 C44 0.3(4) . . . . ?
C43 C44 C49 C50 0.1(4) . . . . ?
C45 C44 C49 C50 179.9(2) . . . . ?
C43 C44 C49 C48 -179.4(2) . . . . ?
C45 C44 C49 C48 0.4(4) . . . . ?
C48 C49 C50 C51 179.2(2) . . . . ?
C44 C49 C50 C51 -0.2(4) . . . . ?
C49 C50 C51 C52 179.5(2) . . . . ?
C49 C50 C51 C56 -0.1(4) . . . . ?
C50 C51 C52 C53 -179.6(2) . . . . ?
C56 C51 C52 C53 -0.1(4) . . . . ?
C51 C52 C53 C54 -0.4(4) . . . . ?
C52 C53 C54 C55 0.3(4) . . . . ?
C53 C54 C55 C56 0.3(4) . . . . ?
C44 C43 C56 C55 179.7(2) . . . . ?
C36 C43 C56 C55 -0.4(4) . . . . ?
C44 C43 C56 C51 -0.5(4) . . . . ?
C36 C43 C56 C51 179.4(2) . . . . ?
C54 C55 C56 C43 179.0(2) . . . . ?
C54 C55 C56 C51 -0.8(4) . . . . ?
C50 C51 C56 C43 0.4(4) . . . . ?
C52 C51 C56 C43 -179.1(2) . . . . ?
C50 C51 C56 C55 -179.8(2) . . . . ?
C52 C51 C56 C55 0.7(3) . . . . ?
Cl11 Cl11 C60 Cl12 -91(3) 2_557 . . . ?
Cl11 Cl11 C60 Cl13 151(2) 2_557 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H39 O2 0.84 2.11 2.807(3) 140.1 2_766

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1021764'
_audit_update_record             
;
2014-08-29 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H41 O'
_chemical_formula_sum            'C52 H41 O'
_chemical_formula_weight         681.85

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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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                   10.6594(3)
_cell_length_b                   21.7535(7)
_cell_length_c                   16.0991(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1230(10)
_cell_angle_gamma                90.00
_cell_volume                     3674.93(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    21966
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      25.35

_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1444
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9873
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51609
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.35
_reflns_number_total             6705
_reflns_number_gt                5089
_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)+(0.1041P)²+1.5451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6705
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1832
_refine_ls_wR_factor_gt          0.1708
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
O1A O 0.3664(2) 0.26498(10) 0.07197(15) 0.0486(7) Uani 0.707(4) 1 d P A 1
C1 C 0.32783(19) 0.22272(10) 0.11604(13) 0.0347(5) Uani 0.707(4) 1 d P A 1
C38A C 0.0458(2) 0.00334(10) 0.36227(14) 0.0384(6) Uani 0.707(4) 1 d P A 1
H53 H 0.0043 -0.0235 0.3953 0.046 Uiso 0.707(4) 1 calc PR A 1
O1B O -0.0132(6) -0.0317(3) 0.4075(5) 0.068(2) Uani 0.293(4) 1 d P A 2
C1A C 0.32783(19) 0.22272(10) 0.11604(13) 0.0347(5) Uani 0.29 1 d P A 2
H54 H 0.3558 0.2544 0.0830 0.042 Uiso 0.293(4) 1 calc PR A 2
C38 C 0.0458(2) 0.00334(10) 0.36227(14) 0.0384(6) Uani 0.29 1 d P A 2
C2 C 0.31304(19) 0.23426(9) 0.20160(13) 0.0331(5) Uani 1 1 d . . .
C3 C 0.3415(2) 0.29301(10) 0.23710(14) 0.0386(5) Uani 1 1 d . A .
H3 H 0.3723 0.3244 0.2048 0.046 Uiso 1 1 calc R . .
C4 C 0.3250(2) 0.30489(10) 0.31783(14) 0.0400(5) Uani 1 1 d . . .
C5 C 0.3429(3) 0.36584(11) 0.36237(16) 0.0510(6) Uani 1 1 d . A .
H5 H 0.3719 0.3986 0.3266 0.061 Uiso 1 1 calc R . .
C6 C 0.4390(3) 0.35439(13) 0.44388(18) 0.0635(8) Uani 1 1 d . . .
H6A H 0.5216 0.3416 0.4293 0.076 Uiso 1 1 calc R A .
H6B H 0.4530 0.3931 0.4764 0.076 Uiso 1 1 calc R . .
C7 C 0.3950(3) 0.30758(14) 0.49547(18) 0.0663(8) Uani 1 1 d . A .
H7A H 0.3864 0.3256 0.5507 0.080 Uiso 1 1 calc R . .
H7B H 0.4594 0.2744 0.5059 0.080 Uiso 1 1 calc R . .
C8 C 0.2668(3) 0.28013(12) 0.45408(15) 0.0511(6) Uani 1 1 d . . .
H8 H 0.2368 0.2470 0.4890 0.061 Uiso 1 1 calc R A .
C9 C 0.2831(2) 0.25749(11) 0.36698(14) 0.0398(5) Uani 1 1 d . A .
C10 C 0.25657(19) 0.20011(10) 0.33459(13) 0.0341(5) Uani 1 1 d . . .
H10 H 0.2303 0.1688 0.3690 0.041 Uiso 1 1 calc R A .
C11 C 0.26792(18) 0.18666(9) 0.24963(13) 0.0299(4) Uani 1 1 d . A .
C12 C 0.23267(18) 0.12801(9) 0.21297(12) 0.0286(4) Uani 1 1 d . . .
C13 C 0.24902(18) 0.11584(9) 0.12859(13) 0.0308(4) Uani 1 1 d . A .
C14 C 0.2170(2) 0.05847(10) 0.08806(14) 0.0366(5) Uani 1 1 d . . .
H14 H 0.1816 0.0267 0.1172 0.044 Uiso 1 1 calc R A .
C15 C 0.2369(2) 0.04857(11) 0.00711(15) 0.0449(6) Uani 1 1 d . A .
C16 C 0.2059(3) -0.00843(12) -0.04585(18) 0.0665(8) Uani 1 1 d . . .
H16 H 0.1667 -0.0412 -0.0152 0.080 Uiso 1 1 calc R A .
C17 C 0.3304(4) -0.03008(14) -0.0725(2) 0.0795(10) Uani 1 1 d . A .
H17 H 0.3651 -0.0701 -0.0614 0.095 Uiso 1 1 calc R . .
C18 C 0.3872(4) 0.01585(14) -0.11495(19) 0.0710(9) Uani 1 1 d . . .
H18 H 0.4651 0.0108 -0.1351 0.085 Uiso 1 1 calc R A .
C19 C 0.3083(3) 0.07507(13) -0.12480(16) 0.0574(7) Uani 1 1 d . A .
H19 H 0.3491 0.1079 -0.1544 0.069 Uiso 1 1 calc R . .
C20 C 0.2927(2) 0.09444(11) -0.03711(14) 0.0435(5) Uani 1 1 d . . .
C21 C 0.3208(2) 0.15054(10) -0.00115(13) 0.0381(5) Uani 1 1 d . A .
H21 H 0.3549 0.1818 -0.0318 0.046 Uiso 1 1 calc R . .
C22 C 0.29957(19) 0.16252(10) 0.08143(13) 0.0330(5) Uani 1 1 d . . .
C23 C 0.2145(3) 0.38091(13) 0.3872(2) 0.0661(8) Uani 1 1 d . . .
H23 H 0.1678 0.4175 0.3712 0.079 Uiso 1 1 calc R A .
C24 C 0.1730(3) 0.33352(14) 0.43727(19) 0.0674(8) Uani 1 1 d . A .
H24 H 0.0950 0.3351 0.4580 0.081 Uiso 1 1 calc R . .
C25 C 0.1767(3) 0.05843(14) -0.17200(17) 0.0642(8) Uani 1 1 d . . .
H25A H 0.1222 0.0956 -0.1786 0.077 Uiso 1 1 calc R A .
H25B H 0.1835 0.0433 -0.2290 0.077 Uiso 1 1 calc R . .
C26 C 0.1180(3) 0.01129(15) -0.12726(18) 0.0720(9) Uani 1 1 d . A .
H26A H 0.0975 -0.0249 -0.1644 0.086 Uiso 1 1 calc R . .
H26B H 0.0373 0.0273 -0.1133 0.086 Uiso 1 1 calc R . .
C27 C 0.16964(18) 0.08274(9) 0.26245(12) 0.0294(4) Uani 1 1 d . A .
C28 C 0.04369(19) 0.09610(9) 0.27506(12) 0.0302(4) Uani 1 1 d . . .
C29 C -0.02549(19) 0.14853(9) 0.23874(12) 0.0308(4) Uani 1 1 d . A .
H29 H 0.0124 0.1753 0.2037 0.037 Uiso 1 1 calc R . .
C30 C -0.14511(19) 0.16090(10) 0.25348(13) 0.0339(5) Uani 1 1 d . . .
C31 C -0.2286(2) 0.21473(10) 0.21995(15) 0.0400(5) Uani 1 1 d . A .
H31 H -0.1874 0.2419 0.1825 0.048 Uiso 1 1 calc R . .
C32 C -0.2588(3) 0.24940(12) 0.29836(17) 0.0516(6) Uani 1 1 d . . .
H32A H -0.1788 0.2655 0.3319 0.062 Uiso 1 1 calc R A .
H32B H -0.3152 0.2848 0.2797 0.062 Uiso 1 1 calc R . .
C33 C -0.3220(2) 0.20824(12) 0.35187(17) 0.0515(6) Uani 1 1 d . A .
H33A H -0.4072 0.2248 0.3561 0.062 Uiso 1 1 calc R . .
H33B H -0.2709 0.2065 0.4094 0.062 Uiso 1 1 calc R . .
C34 C -0.3364(2) 0.14280(11) 0.31401(16) 0.0449(6) Uani 1 1 d . . .
H34 H -0.3788 0.1141 0.3489 0.054 Uiso 1 1 calc R A .
C35 C -0.2047(2) 0.12123(10) 0.30536(14) 0.0372(5) Uani 1 1 d . A .
C36 C -0.1429(2) 0.07007(10) 0.33998(14) 0.0388(5) Uani 1 1 d . . .
H36 H -0.1835 0.0436 0.3740 0.047 Uiso 1 1 calc R A .
C37 C -0.0183(2) 0.05595(10) 0.32569(13) 0.0342(5) Uani 1 1 d . A .
C39 C 0.1714(2) -0.00991(10) 0.35044(14) 0.0359(5) Uani 1 1 d . . .
C40 C 0.2369(2) -0.06147(10) 0.39146(15) 0.0405(5) Uani 1 1 d . A .
H40 H 0.1940 -0.0884 0.4235 0.049 Uiso 1 1 calc R . .
C41 C 0.3597(2) -0.07244(11) 0.38523(15) 0.0435(6) Uani 1 1 d . . .
C42 C 0.4443(3) -0.12330(13) 0.42885(18) 0.0579(7) Uani 1 1 d . A .
H42 H 0.3974 -0.1509 0.4625 0.069 Uiso 1 1 calc R . .
C43 C 0.5583(3) -0.09140(15) 0.48426(18) 0.0656(8) Uani 1 1 d . . .
H43A H 0.5277 -0.0675 0.5291 0.079 Uiso 1 1 calc R A .
H43B H 0.6186 -0.1229 0.5118 0.079 Uiso 1 1 calc R . .
C44 C 0.6238(3) -0.05070(14) 0.43476(19) 0.0639(8) Uani 1 1 d . A .
H44A H 0.7142 -0.0633 0.4409 0.077 Uiso 1 1 calc R . .
H44B H 0.6215 -0.0082 0.4566 0.077 Uiso 1 1 calc R . .
C45 C 0.5629(2) -0.05176(13) 0.34110(18) 0.0577(7) Uani 1 1 d . . .
H45 H 0.6089 -0.0245 0.3064 0.069 Uiso 1 1 calc R A .
C46 C 0.4247(2) -0.03260(11) 0.33638(15) 0.0434(6) Uani 1 1 d . A .
C47 C 0.3641(2) 0.01642(10) 0.29469(14) 0.0373(5) Uani 1 1 d . . .
H47 H 0.4082 0.0417 0.2613 0.045 Uiso 1 1 calc R A .
C48 C 0.23488(19) 0.03029(9) 0.30048(13) 0.0326(5) Uani 1 1 d . A .
C49 C -0.3543(2) 0.18831(11) 0.17483(15) 0.0421(5) Uani 1 1 d . . .
H49 H -0.3900 0.1976 0.1179 0.051 Uiso 1 1 calc R A .
C50 C -0.4111(2) 0.14954(11) 0.22499(16) 0.0462(6) Uani 1 1 d . A .
H50 H -0.4894 0.1290 0.2057 0.055 Uiso 1 1 calc R . .
C51 C 0.5636(3) -0.11871(14) 0.31349(19) 0.0645(8) Uani 1 1 d . A .
H51 H 0.6041 -0.1325 0.2689 0.077 Uiso 1 1 calc R . .
C52 C 0.4978(3) -0.15832(13) 0.36101(19) 0.0609(8) Uani 1 1 d . . .
H52 H 0.4883 -0.2013 0.3517 0.073 Uiso 1 1 calc R A .


_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
O1A C1 1.273(3) . ?
C1 C22 1.434(3) . ?
C1 C2 1.436(3) . ?
C38A C37 1.408(3) . ?
C38A C39 1.414(3) . ?
C38A H53 0.9500 . ?
C2 C3 1.411(3) . ?
C2 C11 1.426(3) . ?
C3 C4 1.366(3) . ?
C3 H3 0.9500 . ?
C4 C9 1.419(3) . ?
C4 C5 1.503(3) . ?
C5 C23 1.527(4) . ?
C5 C6 1.537(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.443(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.533(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C24 1.525(4) . ?
C8 C9 1.525(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.363(3) . ?
C10 C11 1.424(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.428(3) . ?
C12 C13 1.425(3) . ?
C12 C27 1.498(3) . ?
C13 C14 1.422(3) . ?
C13 C22 1.429(3) . ?
C14 C15 1.374(3) . ?
C14 H14 0.9500 . ?
C15 C20 1.416(3) . ?
C15 C16 1.508(3) . ?
C16 C26 1.532(5) . ?
C16 C17 1.538(5) . ?
C16 H16 1.0000 . ?
C17 C18 1.407(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.532(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.510(3) . ?
C19 C25 1.517(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.361(3) . ?
C21 C22 1.412(3) . ?
C21 H21 0.9500 . ?
C23 C24 1.426(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.456(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C48 1.418(3) . ?
C27 C28 1.423(3) . ?
C28 C29 1.426(3) . ?
C28 C37 1.433(3) . ?
C29 C30 1.364(3) . ?
C29 H29 0.9500 . ?
C30 C35 1.425(3) . ?
C30 C31 1.512(3) . ?
C31 C49 1.520(3) . ?
C31 C32 1.552(3) . ?
C31 H31 1.0000 . ?
C32 C33 1.484(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.545(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.510(3) . ?
C34 C50 1.519(4) . ?
C34 H34 1.0000 . ?
C35 C36 1.361(3) . ?
C36 C37 1.421(3) . ?
C36 H36 0.9500 . ?
C39 C40 1.421(3) . ?
C39 C48 1.436(3) . ?
C40 C41 1.352(3) . ?
C40 H40 0.9500 . ?
C41 C46 1.429(3) . ?
C41 C42 1.519(3) . ?
C42 C52 1.522(4) . ?
C42 C43 1.540(4) . ?
C42 H42 1.0000 . ?
C43 C44 1.450(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.534(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C51 1.523(4) . ?
C45 C46 1.520(3) . ?
C45 H45 1.0000 . ?
C46 C47 1.361(3) . ?
C47 C48 1.429(3) . ?
C47 H47 0.9500 . ?
C49 C50 1.379(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.417(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?

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
O1A C1 C22 120.6(2) . . ?
O1A C1 C2 120.6(2) . . ?
C22 C1 C2 118.78(18) . . ?
C37 C38A C39 120.72(19) . . ?
C37 C38A H53 119.6 . . ?
C39 C38A H53 119.6 . . ?
C3 C2 C11 120.49(19) . . ?
C3 C2 C1 119.66(19) . . ?
C11 C2 C1 119.84(18) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C9 119.9(2) . . ?
C3 C4 C5 126.4(2) . . ?
C9 C4 C5 113.6(2) . . ?
C4 C5 C23 105.7(2) . . ?
C4 C5 C6 105.9(2) . . ?
C23 C5 C6 107.8(2) . . ?
C4 C5 H5 112.3 . . ?
C23 C5 H5 112.3 . . ?
C6 C5 H5 112.3 . . ?
C7 C6 C5 111.7(2) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 112.3(2) . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C24 C8 C9 105.1(2) . . ?
C24 C8 C7 106.7(2) . . ?
C9 C8 C7 106.7(2) . . ?
C24 C8 H8 112.6 . . ?
C9 C8 H8 112.6 . . ?
C7 C8 H8 112.6 . . ?
C10 C9 C4 121.1(2) . . ?
C10 C9 C8 126.7(2) . . ?
C4 C9 C8 112.1(2) . . ?
C9 C10 C11 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 121.32(18) . . ?
C10 C11 C2 117.72(18) . . ?
C12 C11 C2 120.94(18) . . ?
C13 C12 C11 119.53(17) . . ?
C13 C12 C27 121.76(17) . . ?
C11 C12 C27 118.53(17) . . ?
C14 C13 C12 122.76(18) . . ?
C14 C13 C22 117.55(18) . . ?
C12 C13 C22 119.69(18) . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C20 121.0(2) . . ?
C14 C15 C16 127.6(2) . . ?
C20 C15 C16 111.4(2) . . ?
C15 C16 C26 107.1(2) . . ?
C15 C16 C17 107.2(3) . . ?
C26 C16 C17 106.0(2) . . ?
C15 C16 H16 112.1 . . ?
C26 C16 H16 112.1 . . ?
C17 C16 H16 112.1 . . ?
C18 C17 C16 112.6(3) . . ?
C18 C17 H17 123.7 . . ?
C16 C17 H17 123.7 . . ?
C17 C18 C19 111.9(3) . . ?
C17 C18 H18 124.1 . . ?
C19 C18 H18 124.1 . . ?
C20 C19 C25 106.9(2) . . ?
C20 C19 C18 106.6(2) . . ?
C25 C19 C18 107.1(2) . . ?
C20 C19 H19 111.9 . . ?
C25 C19 H19 111.9 . . ?
C18 C19 H19 111.9 . . ?
C21 C20 C15 119.9(2) . . ?
C21 C20 C19 126.6(2) . . ?
C15 C20 C19 113.5(2) . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C13 120.47(19) . . ?
C21 C22 C1 118.49(19) . . ?
C13 C22 C1 121.04(18) . . ?
C24 C23 C5 112.0(3) . . ?
C24 C23 H23 124.0 . . ?
C5 C23 H23 124.0 . . ?
C23 C24 C8 113.1(3) . . ?
C23 C24 H24 123.4 . . ?
C8 C24 H24 123.4 . . ?
C26 C25 C19 111.1(3) . . ?
C26 C25 H25A 109.4 . . ?
C19 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C19 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C16 111.6(3) . . ?
C25 C26 H26A 109.3 . . ?
C16 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C16 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C48 C27 C28 120.43(18) . . ?
C48 C27 C12 121.79(17) . . ?
C28 C27 C12 117.66(17) . . ?
C27 C28 C29 122.53(18) . . ?
C27 C28 C37 119.86(18) . . ?
C29 C28 C37 117.61(18) . . ?
C30 C29 C28 121.20(19) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C35 120.58(19) . . ?
C29 C30 C31 126.89(19) . . ?
C35 C30 C31 112.54(18) . . ?
C30 C31 C49 106.96(18) . . ?
C30 C31 C32 106.22(19) . . ?
C49 C31 C32 106.32(18) . . ?
C30 C31 H31 112.3 . . ?
C49 C31 H31 112.3 . . ?
C32 C31 H31 112.3 . . ?
C33 C32 C31 111.1(2) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 110.51(19) . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C50 106.53(18) . . ?
C35 C34 C33 107.07(19) . . ?
C50 C34 C33 106.4(2) . . ?
C35 C34 H34 112.1 . . ?
C50 C34 H34 112.1 . . ?
C33 C34 H34 112.1 . . ?
C36 C35 C30 120.13(19) . . ?
C36 C35 C34 127.3(2) . . ?
C30 C35 C34 112.52(19) . . ?
C35 C36 C37 120.58(19) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38A C37 C36 120.47(19) . . ?
C38A C37 C28 119.64(18) . . ?
C36 C37 C28 119.88(19) . . ?
C38A C39 C40 119.84(19) . . ?
C38A C39 C48 120.13(19) . . ?
C40 C39 C48 119.97(19) . . ?
C41 C40 C39 120.5(2) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C46 120.2(2) . . ?
C40 C41 C42 126.7(2) . . ?
C46 C41 C42 113.0(2) . . ?
C41 C42 C52 107.4(2) . . ?
C41 C42 C43 106.5(2) . . ?
C52 C42 C43 106.5(2) . . ?
C41 C42 H42 112.0 . . ?
C52 C42 H42 112.0 . . ?
C43 C42 H42 112.0 . . ?
C44 C43 C42 111.3(2) . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 111.7(3) . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C51 C45 C46 107.6(2) . . ?
C51 C45 C44 106.2(2) . . ?
C46 C45 C44 106.5(2) . . ?
C51 C45 H45 112.1 . . ?
C46 C45 H45 112.1 . . ?
C44 C45 H45 112.1 . . ?
C47 C46 C41 120.8(2) . . ?
C47 C46 C45 127.7(2) . . ?
C41 C46 C45 111.5(2) . . ?
C46 C47 C48 120.9(2) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C27 C48 C47 123.17(18) . . ?
C27 C48 C39 119.22(18) . . ?
C47 C48 C39 117.56(19) . . ?
C50 C49 C31 113.1(2) . . ?
C50 C49 H49 123.5 . . ?
C31 C49 H49 123.5 . . ?
C49 C50 C34 113.6(2) . . ?
C49 C50 H50 123.2 . . ?
C34 C50 H50 123.2 . . ?
C52 C51 C45 113.3(2) . . ?
C52 C51 H51 123.3 . . ?
C45 C51 H51 123.3 . . ?
C51 C52 C42 111.5(2) . . ?
C51 C52 H52 124.3 . . ?
C42 C52 H52 124.3 . . ?

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
O1A C1 C2 C3 0.0(3) . . . . ?
C22 C1 C2 C3 179.38(19) . . . . ?
O1A C1 C2 C11 179.0(2) . . . . ?
C22 C1 C2 C11 -1.6(3) . . . . ?
C11 C2 C3 C4 -0.5(3) . . . . ?
C1 C2 C3 C4 178.5(2) . . . . ?
C2 C3 C4 C9 2.1(3) . . . . ?
C2 C3 C4 C5 -175.7(2) . . . . ?
C3 C4 C5 C23 121.1(3) . . . . ?
C9 C4 C5 C23 -56.8(3) . . . . ?
C3 C4 C5 C6 -124.7(3) . . . . ?
C9 C4 C5 C6 57.3(3) . . . . ?
C4 C5 C6 C7 -57.8(3) . . . . ?
C23 C5 C6 C7 54.9(3) . . . . ?
C5 C6 C7 C8 2.0(4) . . . . ?
C6 C7 C8 C24 -57.2(3) . . . . ?
C6 C7 C8 C9 54.7(3) . . . . ?
C3 C4 C9 C10 -1.2(3) . . . . ?
C5 C4 C9 C10 176.9(2) . . . . ?
C3 C4 C9 C8 -178.3(2) . . . . ?
C5 C4 C9 C8 -0.3(3) . . . . ?
C24 C8 C9 C10 -120.1(3) . . . . ?
C7 C8 C9 C10 126.8(3) . . . . ?
C24 C8 C9 C4 56.8(3) . . . . ?
C7 C8 C9 C4 -56.2(3) . . . . ?
C4 C9 C10 C11 -1.3(3) . . . . ?
C8 C9 C10 C11 175.4(2) . . . . ?
C9 C10 C11 C12 -175.91(19) . . . . ?
C9 C10 C11 C2 2.7(3) . . . . ?
C3 C2 C11 C10 -1.8(3) . . . . ?
C1 C2 C11 C10 179.14(18) . . . . ?
C3 C2 C11 C12 176.80(18) . . . . ?
C1 C2 C11 C12 -2.3(3) . . . . ?
C10 C11 C12 C13 -178.17(18) . . . . ?
C2 C11 C12 C13 3.3(3) . . . . ?
C10 C11 C12 C27 6.7(3) . . . . ?
C2 C11 C12 C27 -171.90(17) . . . . ?
C11 C12 C13 C14 179.53(18) . . . . ?
C27 C12 C13 C14 -5.5(3) . . . . ?
C11 C12 C13 C22 -0.4(3) . . . . ?
C27 C12 C13 C22 174.56(18) . . . . ?
C12 C13 C14 C15 -178.7(2) . . . . ?
C22 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C20 1.7(4) . . . . ?
C13 C14 C15 C16 -178.4(3) . . . . ?
C14 C15 C16 C26 123.2(3) . . . . ?
C20 C15 C16 C26 -56.9(3) . . . . ?
C14 C15 C16 C17 -123.4(3) . . . . ?
C20 C15 C16 C17 56.5(3) . . . . ?
C15 C16 C17 C18 -56.0(3) . . . . ?
C26 C16 C17 C18 58.0(3) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C17 C18 C19 C20 56.5(3) . . . . ?
C17 C18 C19 C25 -57.7(3) . . . . ?
C14 C15 C20 C21 -3.8(4) . . . . ?
C16 C15 C20 C21 176.4(2) . . . . ?
C14 C15 C20 C19 179.4(2) . . . . ?
C16 C15 C20 C19 -0.5(3) . . . . ?
C25 C19 C20 C21 -118.6(3) . . . . ?
C18 C19 C20 C21 127.1(3) . . . . ?
C25 C19 C20 C15 58.0(3) . . . . ?
C18 C19 C20 C15 -56.3(3) . . . . ?
C15 C20 C21 C22 2.7(4) . . . . ?
C19 C20 C21 C22 179.1(2) . . . . ?
C20 C21 C22 C13 0.3(3) . . . . ?
C20 C21 C22 C1 -178.6(2) . . . . ?
C14 C13 C22 C21 -2.3(3) . . . . ?
C12 C13 C22 C21 177.68(19) . . . . ?
C14 C13 C22 C1 176.61(19) . . . . ?
C12 C13 C22 C1 -3.4(3) . . . . ?
O1A C1 C22 C21 2.7(3) . . . . ?
C2 C1 C22 C21 -176.67(19) . . . . ?
O1A C1 C22 C13 -176.2(2) . . . . ?
C2 C1 C22 C13 4.4(3) . . . . ?
C4 C5 C23 C24 56.4(3) . . . . ?
C6 C5 C23 C24 -56.5(3) . . . . ?
C5 C23 C24 C8 0.4(3) . . . . ?
C9 C8 C24 C23 -56.9(3) . . . . ?
C7 C8 C24 C23 56.2(3) . . . . ?
C20 C19 C25 C26 -56.1(3) . . . . ?
C18 C19 C25 C26 57.9(3) . . . . ?
C19 C25 C26 C16 -0.5(4) . . . . ?
C15 C16 C26 C25 57.5(3) . . . . ?
C17 C16 C26 C25 -56.7(3) . . . . ?
C13 C12 C27 C48 78.2(2) . . . . ?
C11 C12 C27 C48 -106.8(2) . . . . ?
C13 C12 C27 C28 -105.9(2) . . . . ?
C11 C12 C27 C28 69.2(2) . . . . ?
C48 C27 C28 C29 179.48(18) . . . . ?
C12 C27 C28 C29 3.5(3) . . . . ?
C48 C27 C28 C37 -0.7(3) . . . . ?
C12 C27 C28 C37 -176.71(18) . . . . ?
C27 C28 C29 C30 -178.53(19) . . . . ?
C37 C28 C29 C30 1.7(3) . . . . ?
C28 C29 C30 C35 -0.5(3) . . . . ?
C28 C29 C30 C31 179.5(2) . . . . ?
C29 C30 C31 C49 125.1(2) . . . . ?
C35 C30 C31 C49 -55.0(2) . . . . ?
C29 C30 C31 C32 -121.7(2) . . . . ?
C35 C30 C31 C32 58.2(2) . . . . ?
C30 C31 C32 C33 -57.9(3) . . . . ?
C49 C31 C32 C33 55.8(3) . . . . ?
C31 C32 C33 C34 1.0(3) . . . . ?
C32 C33 C34 C35 56.6(3) . . . . ?
C32 C33 C34 C50 -57.0(3) . . . . ?
C29 C30 C35 C36 -0.8(3) . . . . ?
C31 C30 C35 C36 179.3(2) . . . . ?
C29 C30 C35 C34 179.9(2) . . . . ?
C31 C30 C35 C34 0.0(3) . . . . ?
C50 C34 C35 C36 -124.2(3) . . . . ?
C33 C34 C35 C36 122.3(3) . . . . ?
C50 C34 C35 C30 55.1(3) . . . . ?
C33 C34 C35 C30 -58.4(2) . . . . ?
C30 C35 C36 C37 0.7(3) . . . . ?
C34 C35 C36 C37 179.9(2) . . . . ?
C39 C38A C37 C36 -178.0(2) . . . . ?
C39 C38A C37 C28 0.8(3) . . . . ?
C35 C36 C37 C38A 179.4(2) . . . . ?
C35 C36 C37 C28 0.6(3) . . . . ?
C27 C28 C37 C38A -0.3(3) . . . . ?
C29 C28 C37 C38A 179.49(19) . . . . ?
C27 C28 C37 C36 178.47(19) . . . . ?
C29 C28 C37 C36 -1.7(3) . . . . ?
C37 C38A C39 C40 176.7(2) . . . . ?
C37 C38A C39 C48 -0.2(3) . . . . ?
C38A C39 C40 C41 -175.7(2) . . . . ?
C48 C39 C40 C41 1.3(3) . . . . ?
C39 C40 C41 C46 -0.7(4) . . . . ?
C39 C40 C41 C42 176.5(2) . . . . ?
C40 C41 C42 C52 126.3(3) . . . . ?
C46 C41 C42 C52 -56.3(3) . . . . ?
C40 C41 C42 C43 -120.0(3) . . . . ?
C46 C41 C42 C43 57.5(3) . . . . ?
C41 C42 C43 C44 -56.1(3) . . . . ?
C52 C42 C43 C44 58.3(3) . . . . ?
C42 C43 C44 C45 -1.1(3) . . . . ?
C43 C44 C45 C51 -56.0(3) . . . . ?
C43 C44 C45 C46 58.4(3) . . . . ?
C40 C41 C46 C47 -0.8(4) . . . . ?
C42 C41 C46 C47 -178.4(2) . . . . ?
C40 C41 C46 C45 177.5(2) . . . . ?
C42 C41 C46 C45 -0.1(3) . . . . ?
C51 C45 C46 C47 -126.3(3) . . . . ?
C44 C45 C46 C47 120.2(3) . . . . ?
C51 C45 C46 C41 55.5(3) . . . . ?
C44 C45 C46 C41 -58.0(3) . . . . ?
C41 C46 C47 C48 1.7(4) . . . . ?
C45 C46 C47 C48 -176.3(2) . . . . ?
C28 C27 C48 C47 -175.95(19) . . . . ?
C12 C27 C48 C47 -0.1(3) . . . . ?
C28 C27 C48 C39 1.3(3) . . . . ?
C12 C27 C48 C39 177.10(18) . . . . ?
C46 C47 C48 C27 176.2(2) . . . . ?
C46 C47 C48 C39 -1.1(3) . . . . ?
C38A C39 C48 C27 -0.8(3) . . . . ?
C40 C39 C48 C27 -177.8(2) . . . . ?
C38A C39 C48 C47 176.6(2) . . . . ?
C40 C39 C48 C47 -0.4(3) . . . . ?
C30 C31 C49 C50 54.9(2) . . . . ?
C32 C31 C49 C50 -58.3(2) . . . . ?
C31 C49 C50 C34 0.8(3) . . . . ?
C35 C34 C50 C49 -56.2(3) . . . . ?
C33 C34 C50 C49 57.8(2) . . . . ?
C46 C45 C51 C52 -55.7(3) . . . . ?
C44 C45 C51 C52 58.0(3) . . . . ?
C45 C51 C52 C42 -0.7(3) . . . . ?
C41 C42 C52 C51 56.3(3) . . . . ?
C43 C42 C52 C51 -57.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.068
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.076 0.163 0.537 56 13 ' '
2 -0.076 0.837 0.463 56 13 ' '
3 0.424 0.663 0.963 56 13 ' '
4 0.576 0.337 0.037 56 13 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1042904'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        BCBP-radical
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H41 O, 5(C H Cl3)'
_chemical_formula_sum            'C57 H46 Cl15 O'
_chemical_formula_weight         1278.69

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'

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14

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                   13.9660(3)
_cell_length_b                   19.5910(4)
_cell_length_c                   21.6636(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.3080(10)
_cell_angle_gamma                90.00
_cell_volume                     5593.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    47489
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2604
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8536
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            78378
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.35
_reflns_number_total             10180
_reflns_number_gt                7343
_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)+(0.1539P)²+10.6686P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10180
_refine_ls_number_parameters     784
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.2899
_refine_ls_wR_factor_gt          0.2708
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.086
_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 0.29940(13) 0.52640(9) 0.09982(8) 0.0774(5) Uani 1 1 d . . .
Cl2 Cl 0.1872(2) 0.48638(9) 0.18352(8) 0.1039(8) Uani 1 1 d . . .
Cl3 Cl 0.10618(13) 0.46144(14) 0.04586(8) 0.0998(7) Uani 1 1 d . . .
Cl4 Cl 0.7788(3) 0.3148(3) 0.14966(15) 0.0548(14) Uani 0.515(15) 1 d P A 3
Cl5 Cl 0.9633(4) 0.3818(4) 0.2246(4) 0.080(2) Uani 0.515(15) 1 d P A 3
Cl6 Cl 0.9175(7) 0.3788(6) 0.0910(5) 0.087(2) Uani 0.515(15) 1 d P A 3
Cl22 Cl 0.8255(11) 0.2813(6) 0.1471(2) 0.122(5) Uani 0.485(15) 1 d P A 4
Cl23 Cl 0.8774(13) 0.3944(7) 0.0778(7) 0.124(5) Uani 0.485(15) 1 d P A 4
Cl24 Cl 0.9326(13) 0.3919(6) 0.2235(5) 0.147(4) Uani 0.485(15) 1 d P A 4
Cl7A Cl 1.0263(6) 0.6215(4) 0.3757(3) 0.100(2) Uani 0.622(11) 1 d P B 1
Cl8A Cl 0.9264(4) 0.5731(2) 0.4626(2) 0.0865(15) Uani 0.622(11) 1 d P B 1
Cl9A Cl 0.9332(4) 0.4866(3) 0.3620(2) 0.117(2) Uani 0.622(11) 1 d P B 1
Cl7B Cl 1.0123(11) 0.6283(4) 0.3831(6) 0.114(5) Uani 0.378(11) 1 d PD B 2
Cl8B Cl 0.8943(6) 0.5470(10) 0.4284(9) 0.211(8) Uani 0.378(11) 1 d PD B 2
Cl9B Cl 1.023(2) 0.4954(9) 0.3592(5) 0.292(15) Uani 0.378(11) 1 d PD . 2
Cl10 Cl 0.4109(3) 0.3684(4) 0.4103(3) 0.176(4) Uani 0.549(4) 1 d PD C 1
Cl11 Cl 0.2379(7) 0.3631(5) 0.4483(5) 0.126(3) Uani 0.549(4) 1 d PD C 1
Cl12 Cl 0.2119(6) 0.4054(3) 0.32416(16) 0.191(4) Uani 0.549(4) 1 d PD C 1
Cl16 Cl 0.6224(8) 0.2143(5) 0.4895(4) 0.131(3) Uani 0.549(4) 1 d PD C 1
Cl17 Cl 0.5715(2) 0.24594(16) 0.35447(14) 0.0726(9) Uani 0.549(4) 1 d PD C 1
Cl18 Cl 0.5007(4) 0.1239(2) 0.3950(2) 0.0992(15) Uani 0.549(4) 1 d PD C 1
C56 C 0.2987(11) 0.4084(10) 0.4030(7) 0.068(4) Uani 0.549(4) 1 d PD C 1
H56 H 0.3110 0.4566 0.4187 0.082 Uiso 0.549(4) 1 calc PR C 1
C58 C 0.5323(13) 0.2063(7) 0.4146(7) 0.116(6) Uiso 0.549(4) 1 d PD C 1
H58 H 0.4700 0.2305 0.4161 0.139 Uiso 0.549(4) 1 calc PR C 1
Cl13 Cl 0.2829(7) 0.3480(7) 0.4496(5) 0.128(4) Uani 0.451(4) 1 d PD . 2
Cl14 Cl 0.3477(6) 0.4169(2) 0.3556(4) 0.141(3) Uani 0.451(4) 1 d PD . 2
Cl15 Cl 0.1449(4) 0.4433(3) 0.3524(4) 0.136(3) Uani 0.451(4) 1 d PD . 2
C57 C 0.2662(13) 0.4186(14) 0.3998(11) 0.080(8) Uani 0.451(4) 1 d PD . 2
H57 H 0.2912 0.4574 0.4310 0.096 Uiso 0.451(4) 1 calc PR C 2
C59 C 0.5911(8) 0.2073(7) 0.4062(5) 0.083(6) Uani 0.451(4) 1 d PD C 2
H59 H 0.6409 0.2195 0.3838 0.100 Uiso 0.451(4) 1 calc PR C 2
Cl19 Cl 0.6535(5) 0.1923(4) 0.4862(4) 0.0718(15) Uani 0.451(4) 1 d PD C 2
Cl20 Cl 0.5066(4) 0.2837(2) 0.4050(2) 0.1019(17) Uani 0.451(4) 1 d PD C 2
Cl21 Cl 0.5075(5) 0.1446(4) 0.3604(3) 0.131(3) Uani 0.451(4) 1 d PD C 2
O1 O 0.7055(4) 0.4674(2) 0.49824(18) 0.0842(15) Uani 1 1 d . . .
C1 C 0.6720(4) 0.4571(2) 0.4378(2) 0.0464(11) Uani 1 1 d . . .
C2 C 0.5908(4) 0.4983(2) 0.3956(2) 0.0395(10) Uani 1 1 d . . .
C3 C 0.5389(4) 0.5450(3) 0.4228(2) 0.0498(12) Uani 1 1 d . . .
H3 H 0.5561 0.5479 0.4690 0.060 Uiso 1 1 calc R . .
C4 C 0.4646(4) 0.5860(2) 0.3841(2) 0.0467(11) Uani 1 1 d . . .
C5 C 0.4038(4) 0.6395(3) 0.4059(3) 0.0586(14) Uani 1 1 d . . .
H5 H 0.4237 0.6420 0.4547 0.070 Uiso 1 1 calc R . .
C6 C 0.2932(4) 0.6227(3) 0.3746(3) 0.0533(13) Uani 1 1 d . . .
H6A H 0.2784 0.5790 0.3924 0.064 Uiso 1 1 calc R . .
H6B H 0.2519 0.6587 0.3858 0.064 Uiso 1 1 calc R . .
C7 C 0.2646(4) 0.6174(3) 0.3047(2) 0.0468(11) Uani 1 1 d . . .
H7A H 0.2094 0.6503 0.2842 0.056 Uiso 1 1 calc R . .
H7B H 0.2384 0.5709 0.2910 0.056 Uiso 1 1 calc R . .
C8 C 0.3545(4) 0.6319(2) 0.2804(2) 0.0438(10) Uani 1 1 d . . .
H8 H 0.3350 0.6289 0.2318 0.053 Uiso 1 1 calc R . .
C9 C 0.4378(3) 0.5817(2) 0.3153(2) 0.0375(9) Uani 1 1 d . . .
C10 C 0.4847(3) 0.5364(2) 0.2866(2) 0.0345(9) Uani 1 1 d . . .
H10 H 0.4653 0.5341 0.2403 0.041 Uiso 1 1 calc R . .
C11 C 0.5627(3) 0.4927(2) 0.32597(18) 0.0330(9) Uani 1 1 d . . .
C12 C 0.6127(3) 0.4446(2) 0.29780(18) 0.0313(8) Uani 1 1 d . . .
C13 C 0.6898(3) 0.4011(2) 0.33868(18) 0.0318(8) Uani 1 1 d . . .
C14 C 0.7402(3) 0.3519(2) 0.31239(19) 0.0343(9) Uani 1 1 d . . .
H14 H 0.7244 0.3483 0.2664 0.041 Uiso 1 1 calc R . .
C15 C 0.8116(3) 0.3094(2) 0.3530(2) 0.0406(10) Uani 1 1 d . . .
C16 C 0.8737(4) 0.2555(3) 0.3328(2) 0.0494(12) Uani 1 1 d . . .
H16 H 0.8566 0.2528 0.2843 0.059 Uiso 1 1 calc R . .
C17 C 0.8543(4) 0.1880(3) 0.3623(2) 0.0544(13) Uani 1 1 d . . .
H17 H 0.8293 0.1481 0.3372 0.065 Uiso 1 1 calc R . .
C18 C 0.8777(4) 0.1914(3) 0.4302(3) 0.0570(13) Uani 1 1 d . . .
H18 H 0.8709 0.1540 0.4563 0.068 Uiso 1 1 calc R . .
C19 C 0.9152(4) 0.2623(3) 0.4581(2) 0.0575(14) Uani 1 1 d . . .
H19 H 0.9304 0.2649 0.5065 0.069 Uiso 1 1 calc R . .
C20 C 0.8364(4) 0.3130(2) 0.4215(2) 0.0443(11) Uani 1 1 d . . .
C21 C 0.7901(3) 0.3610(2) 0.4486(2) 0.0412(10) Uani 1 1 d . . .
H21 H 0.8072 0.3638 0.4948 0.049 Uiso 1 1 calc R . .
C22 C 0.7175(3) 0.4059(2) 0.40797(19) 0.0371(9) Uani 1 1 d . . .
C23 C 0.4226(4) 0.7071(3) 0.3762(3) 0.0635(15) Uani 1 1 d . . .
H23 H 0.4498 0.7468 0.4010 0.076 Uiso 1 1 calc R . .
C24 C 0.3942(4) 0.7030(3) 0.3066(3) 0.0528(12) Uani 1 1 d . . .
H24 H 0.3993 0.7401 0.2795 0.063 Uiso 1 1 calc R . .
C25 C 0.9848(4) 0.2732(3) 0.3674(3) 0.0574(13) Uani 1 1 d . . .
H25A H 1.0280 0.2385 0.3563 0.069 Uiso 1 1 calc R . .
H25B H 0.9998 0.3179 0.3514 0.069 Uiso 1 1 calc R . .
C26 C 1.0097(4) 0.2761(3) 0.4379(3) 0.0655(16) Uani 1 1 d . . .
H26A H 1.0375 0.3217 0.4538 0.079 Uiso 1 1 calc R . .
H26B H 1.0626 0.2417 0.4585 0.079 Uiso 1 1 calc R . .
C27 C 0.5818(3) 0.4375(2) 0.22459(18) 0.0324(9) Uani 1 1 d . . .
C28 C 0.6330(3) 0.4743(2) 0.18941(19) 0.0338(9) Uani 1 1 d . . .
C29 C 0.7123(3) 0.5222(2) 0.2202(2) 0.0372(9) Uani 1 1 d . . .
H29 H 0.7325 0.5294 0.2661 0.045 Uiso 1 1 calc R . .
C30 C 0.7584(4) 0.5573(2) 0.1839(2) 0.0423(10) Uani 1 1 d . . .
C31 C 0.8409(4) 0.6105(3) 0.2083(2) 0.0528(13) Uani 1 1 d . . .
H31 H 0.8595 0.6182 0.2565 0.063 Uiso 1 1 calc R . .
C32 C 0.8003(5) 0.6766(3) 0.1686(3) 0.0565(13) Uani 1 1 d . . .
H32A H 0.7393 0.6926 0.1781 0.068 Uiso 1 1 calc R . .
H32B H 0.8525 0.7127 0.1824 0.068 Uiso 1 1 calc R . .
C33 C 0.7747(5) 0.6651(3) 0.0995(3) 0.0588(14) Uani 1 1 d . . .
H33A H 0.8162 0.6955 0.0820 0.071 Uiso 1 1 calc R . .
H33B H 0.7025 0.6768 0.0774 0.071 Uiso 1 1 calc R . .
C34 C 0.7925(4) 0.5914(3) 0.0842(2) 0.0578(14) Uani 1 1 d . . .
H34 H 0.7737 0.5833 0.0361 0.069 Uiso 1 1 calc R . .
C35 C 0.7317(4) 0.5468(3) 0.1147(2) 0.0458(11) Uani 1 1 d . . .
C36 C 0.6571(4) 0.5017(2) 0.0838(2) 0.0422(10) Uani 1 1 d . . .
H36 H 0.6400 0.4946 0.0381 0.051 Uiso 1 1 calc R . .
C37 C 0.6049(3) 0.4652(2) 0.11946(19) 0.0366(9) Uani 1 1 d . . .
C38 C 0.5266(3) 0.4194(2) 0.08779(19) 0.0402(10) Uani 1 1 d . . .
H38 H 0.5089 0.4127 0.0419 0.048 Uiso 1 1 calc R . .
C39 C 0.4743(3) 0.3836(2) 0.1224(2) 0.0385(10) Uani 1 1 d . . .
C40 C 0.3941(3) 0.3375(2) 0.0899(2) 0.0436(11) Uani 1 1 d . . .
H40 H 0.3754 0.3315 0.0439 0.052 Uiso 1 1 calc R . .
C41 C 0.3446(3) 0.3025(2) 0.1238(2) 0.0446(11) Uani 1 1 d . . .
C42 C 0.2620(4) 0.2490(3) 0.0978(3) 0.0579(14) Uani 1 1 d . . .
H42 H 0.2437 0.2426 0.0494 0.069 Uiso 1 1 calc R . .
C43 C 0.1706(4) 0.2734(3) 0.1172(3) 0.0607(14) Uani 1 1 d . . .
H60 H 0.1048 0.2813 0.0869 0.073 Uiso 1 1 calc R . .
C44 C 0.1967(4) 0.2824(3) 0.1854(3) 0.0523(12) Uani 1 1 d . . .
H61 H 0.1501 0.2968 0.2062 0.063 Uiso 1 1 calc R . .
C45 C 0.3093(4) 0.2663(2) 0.2224(2) 0.0455(11) Uani 1 1 d . . .
H45 H 0.3274 0.2731 0.2706 0.055 Uiso 1 1 calc R . .
C46 C 0.3709(3) 0.3111(2) 0.1933(2) 0.0397(10) Uani 1 1 d . . .
C47 C 0.4464(3) 0.3549(2) 0.2258(2) 0.0372(9) Uani 1 1 d . . .
H47 H 0.4627 0.3607 0.2717 0.045 Uiso 1 1 calc R . .
C48 C 0.5015(3) 0.3926(2) 0.19176(19) 0.0349(9) Uani 1 1 d . . .
C49 C 0.9313(4) 0.5874(3) 0.1893(3) 0.0584(13) Uani 1 1 d . . .
H49 H 0.9977 0.5815 0.2196 0.070 Uiso 1 1 calc R . .
C50 C 0.9049(4) 0.5755(3) 0.1204(3) 0.0631(15) Uani 1 1 d . . .
H50 H 0.9510 0.5597 0.0997 0.076 Uiso 1 1 calc R . .
C51 C 0.3008(4) 0.1831(3) 0.1353(3) 0.0624(15) Uani 1 1 d . . .
H62 H 0.2476 0.1476 0.1209 0.075 Uiso 1 1 calc R . .
H63 H 0.3609 0.1669 0.1250 0.075 Uiso 1 1 calc R . .
C52 C 0.3278(4) 0.1925(3) 0.2049(3) 0.0564(13) Uani 1 1 d . . .
H64 H 0.4004 0.1809 0.2261 0.068 Uiso 1 1 calc R . .
H65 H 0.2873 0.1610 0.2221 0.068 Uiso 1 1 calc R . .
C53 C 0.2169(5) 0.4663(3) 0.1139(3) 0.0663(16) Uani 1 1 d . . .
H53 H 0.2510 0.4207 0.1204 0.080 Uiso 1 1 calc R . .
C54 C 0.8581(5) 0.3769(4) 0.1511(3) 0.0744(18) Uani 1 1 d . . .
H66 H 0.8195 0.4206 0.1472 0.10(5) Uiso 0.515(15) 1 calc PR A 3
H67 H 0.7934 0.4008 0.1481 0.15(8) Uiso 0.485(15) 1 calc PR A 4
C55 C 1.0055(5) 0.5498(3) 0.4167(3) 0.0735(17) Uani 1 1 d D . .
H55 H 1.0712 0.5304 0.4458 0.088 Uiso 1 1 calc R B 1


_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 C53 1.742(7) . ?
Cl2 C53 1.737(6) . ?
Cl3 C53 1.751(6) . ?
Cl4 C54 1.638(8) . ?
Cl5 C54 1.777(8) . ?
Cl6 C54 1.760(12) . ?
Cl22 C54 1.921(11) . ?
Cl23 C54 1.730(13) . ?
Cl24 C54 1.598(13) . ?
Cl7A C55 1.736(9) . ?
Cl8A C55 1.774(7) . ?
Cl9A C55 1.780(7) . ?
Cl7B C55 1.717(11) . ?
Cl8B C55 1.656(12) . ?
Cl9B C55 1.716(9) . ?
Cl9B Cl15 2.03(2) 1_655 ?
Cl10 C56 1.711(15) . ?
Cl11 C56 1.738(14) . ?
Cl12 C56 1.739(15) . ?
Cl16 C58 1.701(15) . ?
Cl17 C58 1.752(14) . ?
Cl18 C58 1.690(14) . ?
C56 H56 1.0000 . ?
C58 H58 1.0000 . ?
Cl13 C57 1.721(17) . ?
Cl14 C57 1.714(16) . ?
Cl15 C57 1.733(16) . ?
Cl15 Cl9B 2.03(2) 1_455 ?
C57 H57 1.0000 . ?
C59 Cl19 1.689(11) . ?
C59 Cl21 1.758(12) . ?
C59 Cl20 1.901(13) . ?
C59 H59 1.0000 . ?
O1 C1 1.253(6) . ?
C1 C2 1.445(6) . ?
C1 C22 1.448(6) . ?
C2 C3 1.412(6) . ?
C2 C11 1.432(5) . ?
C3 C4 1.360(7) . ?
C3 H3 0.9500 . ?
C4 C9 1.413(6) . ?
C4 C5 1.519(7) . ?
C5 C6 1.503(8) . ?
C5 C23 1.533(9) . ?
C5 H5 1.0000 . ?
C6 C7 1.436(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.539(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.521(6) . ?
C8 C24 1.536(7) . ?
C8 H8 1.0000 . ?
C9 C10 1.369(6) . ?
C10 C11 1.426(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.424(6) . ?
C12 C13 1.428(6) . ?
C12 C27 1.506(5) . ?
C13 C14 1.420(6) . ?
C13 C22 1.424(5) . ?
C14 C15 1.371(6) . ?
C14 H14 0.9500 . ?
C15 C20 1.411(6) . ?
C15 C16 1.519(6) . ?
C16 C25 1.523(7) . ?
C16 C17 1.532(8) . ?
C16 H16 1.0000 . ?
C17 C18 1.400(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.535(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.500(7) . ?
C19 C26 1.545(9) . ?
C19 H19 1.0000 . ?
C20 C21 1.377(7) . ?
C21 C22 1.410(6) . ?
C21 H21 0.9500 . ?
C23 C24 1.430(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.451(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.405(6) . ?
C27 C48 1.417(6) . ?
C28 C29 1.437(6) . ?
C28 C37 1.445(5) . ?
C29 C30 1.357(6) . ?
C29 H29 0.9500 . ?
C30 C35 1.435(6) . ?
C30 C31 1.513(7) . ?
C31 C49 1.521(8) . ?
C31 C32 1.552(8) . ?
C31 H31 1.0000 . ?
C32 C33 1.438(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.521(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.513(7) . ?
C34 C50 1.537(8) . ?
C34 H34 1.0000 . ?
C35 C36 1.361(7) . ?
C36 C37 1.418(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.406(6) . ?
C38 C39 1.396(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.429(6) . ?
C39 C48 1.434(6) . ?
C40 C41 1.351(7) . ?
C40 H40 0.9500 . ?
C41 C46 1.437(6) . ?
C41 C42 1.522(7) . ?
C42 C51 1.526(9) . ?
C42 C43 1.546(8) . ?
C42 H42 1.0000 . ?
C43 C44 1.410(8) . ?
C43 H60 0.9500 . ?
C44 C45 1.543(7) . ?
C44 H61 0.9500 . ?
C45 C46 1.505(6) . ?
C45 C52 1.538(7) . ?
C45 H45 1.0000 . ?
C46 C47 1.361(6) . ?
C47 C48 1.435(6) . ?
C47 H47 0.9500 . ?
C49 C50 1.433(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.441(8) . ?
C51 H62 0.9900 . ?
C51 H63 0.9900 . ?
C52 H64 0.9900 . ?
C52 H65 0.9900 . ?
C53 H53 1.0000 . ?
C54 H66 1.0000 . ?
C54 H67 1.0000 . ?
C55 H55 1.0000 . ?

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
C55 Cl9B Cl15 133.3(14) . 1_655 ?
Cl10 C56 Cl11 108.6(10) . . ?
Cl10 C56 Cl12 113.2(10) . . ?
Cl11 C56 Cl12 103.1(9) . . ?
Cl10 C56 H56 110.6 . . ?
Cl11 C56 H56 110.6 . . ?
Cl12 C56 H56 110.6 . . ?
Cl18 C58 Cl16 112.1(9) . . ?
Cl18 C58 Cl17 110.9(8) . . ?
Cl16 C58 Cl17 110.7(9) . . ?
Cl18 C58 H58 107.6 . . ?
Cl16 C58 H58 107.6 . . ?
Cl17 C58 H58 107.6 . . ?
C57 Cl15 Cl9B 140.8(10) . 1_455 ?
Cl14 C57 Cl13 110.9(11) . . ?
Cl14 C57 Cl15 111.9(11) . . ?
Cl13 C57 Cl15 120.0(13) . . ?
Cl14 C57 H57 104.1 . . ?
Cl13 C57 H57 104.1 . . ?
Cl15 C57 H57 104.1 . . ?
Cl19 C59 Cl21 118.7(9) . . ?
Cl19 C59 Cl20 104.9(6) . . ?
Cl21 C59 Cl20 104.4(6) . . ?
Cl19 C59 H59 109.4 . . ?
Cl21 C59 H59 109.4 . . ?
Cl20 C59 H59 109.4 . . ?
O1 C1 C2 121.0(4) . . ?
O1 C1 C22 120.7(4) . . ?
C2 C1 C22 118.2(4) . . ?
C3 C2 C11 119.3(4) . . ?
C3 C2 C1 120.2(4) . . ?
C11 C2 C1 120.6(4) . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C9 119.8(4) . . ?
C3 C4 C5 127.3(4) . . ?
C9 C4 C5 112.9(4) . . ?
C6 C5 C4 107.8(4) . . ?
C6 C5 C23 107.0(5) . . ?
C4 C5 C23 105.9(4) . . ?
C6 C5 H5 112.0 . . ?
C4 C5 H5 112.0 . . ?
C23 C5 H5 112.0 . . ?
C7 C6 C5 112.2(4) . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 111.9(4) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C24 106.3(4) . . ?
C9 C8 C7 106.7(4) . . ?
C24 C8 C7 106.1(4) . . ?
C9 C8 H8 112.4 . . ?
C24 C8 H8 112.4 . . ?
C7 C8 H8 112.4 . . ?
C10 C9 C4 121.3(4) . . ?
C10 C9 C8 126.6(4) . . ?
C4 C9 C8 112.1(4) . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 C2 119.9(4) . . ?
C10 C11 C2 118.3(4) . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 C27 120.1(3) . . ?
C13 C12 C27 119.5(3) . . ?
C14 C13 C22 118.0(4) . . ?
C14 C13 C12 121.9(3) . . ?
C22 C13 C12 120.0(4) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C20 121.2(4) . . ?
C14 C15 C16 126.9(4) . . ?
C20 C15 C16 111.9(4) . . ?
C15 C16 C25 106.7(4) . . ?
C15 C16 C17 106.6(4) . . ?
C25 C16 C17 106.5(4) . . ?
C15 C16 H16 112.2 . . ?
C25 C16 H16 112.2 . . ?
C17 C16 H16 112.2 . . ?
C18 C17 C16 112.6(5) . . ?
C18 C17 H17 123.7 . . ?
C16 C17 H17 123.7 . . ?
C17 C18 C19 112.8(5) . . ?
C17 C18 H18 123.6 . . ?
C19 C18 H18 123.6 . . ?
C20 C19 C18 107.2(4) . . ?
C20 C19 C26 106.4(5) . . ?
C18 C19 C26 105.1(4) . . ?
C20 C19 H19 112.6 . . ?
C18 C19 H19 112.6 . . ?
C26 C19 H19 112.6 . . ?
C21 C20 C15 119.7(4) . . ?
C21 C20 C19 126.4(4) . . ?
C15 C20 C19 113.8(4) . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C13 120.3(4) . . ?
C21 C22 C1 119.0(4) . . ?
C13 C22 C1 120.7(4) . . ?
C24 C23 C5 111.6(4) . . ?
C24 C23 H23 124.2 . . ?
C5 C23 H23 124.2 . . ?
C23 C24 C8 112.3(4) . . ?
C23 C24 H24 123.9 . . ?
C8 C24 H24 123.9 . . ?
C26 C25 C16 112.1(5) . . ?
C26 C25 H25A 109.2 . . ?
C16 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C16 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C19 111.2(4) . . ?
C25 C26 H26A 109.4 . . ?
C19 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C19 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C48 120.4(4) . . ?
C28 C27 C12 120.3(4) . . ?
C48 C27 C12 119.3(4) . . ?
C27 C28 C29 122.4(4) . . ?
C27 C28 C37 119.7(4) . . ?
C29 C28 C37 117.9(4) . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C35 121.5(4) . . ?
C29 C30 C31 126.8(4) . . ?
C35 C30 C31 111.7(4) . . ?
C30 C31 C49 107.7(4) . . ?
C30 C31 C32 106.5(4) . . ?
C49 C31 C32 106.4(4) . . ?
C30 C31 H31 112.0 . . ?
C49 C31 H31 112.0 . . ?
C32 C31 H31 112.0 . . ?
C33 C32 C31 111.4(5) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 111.9(5) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 107.3(4) . . ?
C35 C34 C50 106.6(4) . . ?
C33 C34 C50 107.1(5) . . ?
C35 C34 H34 111.8 . . ?
C33 C34 H34 111.8 . . ?
C50 C34 H34 111.8 . . ?
C36 C35 C30 119.9(4) . . ?
C36 C35 C34 127.6(4) . . ?
C30 C35 C34 112.5(4) . . ?
C35 C36 C37 120.5(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 120.9(4) . . ?
C38 C37 C28 119.2(4) . . ?
C36 C37 C28 119.9(4) . . ?
C39 C38 C37 121.3(4) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 121.1(4) . . ?
C38 C39 C48 119.7(4) . . ?
C40 C39 C48 119.2(4) . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C46 120.7(4) . . ?
C40 C41 C42 127.6(4) . . ?
C46 C41 C42 111.6(4) . . ?
C41 C42 C51 107.1(4) . . ?
C41 C42 C43 106.2(4) . . ?
C51 C42 C43 107.2(5) . . ?
C41 C42 H42 112.0 . . ?
C51 C42 H42 112.0 . . ?
C43 C42 H42 112.0 . . ?
C44 C43 C42 111.9(4) . . ?
C44 C43 H60 124.0 . . ?
C42 C43 H60 124.0 . . ?
C43 C44 C45 112.6(5) . . ?
C43 C44 H61 123.7 . . ?
C45 C44 H61 123.7 . . ?
C46 C45 C52 106.3(4) . . ?
C46 C45 C44 106.8(4) . . ?
C52 C45 C44 106.8(4) . . ?
C46 C45 H45 112.2 . . ?
C52 C45 H45 112.2 . . ?
C44 C45 H45 112.2 . . ?
C47 C46 C41 120.1(4) . . ?
C47 C46 C45 127.1(4) . . ?
C41 C46 C45 112.7(4) . . ?
C46 C47 C48 120.9(4) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C27 C48 C47 122.1(4) . . ?
C27 C48 C39 119.6(4) . . ?
C47 C48 C39 118.3(4) . . ?
C50 C49 C31 112.3(5) . . ?
C50 C49 H49 123.9 . . ?
C31 C49 H49 123.9 . . ?
C49 C50 C34 111.5(5) . . ?
C49 C50 H50 124.2 . . ?
C34 C50 H50 124.2 . . ?
C52 C51 C42 112.0(5) . . ?
C52 C51 H62 109.2 . . ?
C42 C51 H62 109.2 . . ?
C52 C51 H63 109.2 . . ?
C42 C51 H63 109.2 . . ?
H62 C51 H63 107.9 . . ?
C51 C52 C45 111.7(5) . . ?
C51 C52 H64 109.3 . . ?
C45 C52 H64 109.3 . . ?
C51 C52 H65 109.3 . . ?
C45 C52 H65 109.3 . . ?
H64 C52 H65 107.9 . . ?
Cl2 C53 Cl1 111.2(3) . . ?
Cl2 C53 Cl3 110.2(4) . . ?
Cl1 C53 Cl3 109.9(3) . . ?
Cl2 C53 H53 108.5 . . ?
Cl1 C53 H53 108.5 . . ?
Cl3 C53 H53 108.5 . . ?
Cl24 C54 Cl4 111.8(5) . . ?
Cl24 C54 Cl23 128.0(9) . . ?
Cl4 C54 Cl23 116.1(7) . . ?
Cl24 C54 Cl6 114.1(8) . . ?
Cl4 C54 Cl6 118.9(6) . . ?
Cl23 C54 Cl6 20.4(6) . . ?
Cl24 C54 Cl5 14.7(7) . . ?
Cl4 C54 Cl5 114.2(5) . . ?
Cl23 C54 Cl5 118.6(8) . . ?
Cl6 C54 Cl5 102.0(5) . . ?
Cl24 C54 Cl22 106.9(5) . . ?
Cl4 C54 Cl22 29.2(4) . . ?
Cl23 C54 Cl22 105.0(6) . . ?
Cl6 C54 Cl22 98.6(6) . . ?
Cl5 C54 Cl22 101.9(5) . . ?
Cl24 C54 H66 94.8 . . ?
Cl4 C54 H66 107.0 . . ?
Cl23 C54 H66 89.8 . . ?
Cl6 C54 H66 107.0 . . ?
Cl5 C54 H66 107.0 . . ?
Cl22 C54 H66 135.8 . . ?
Cl24 C54 H67 105.0 . . ?
Cl4 C54 H67 75.9 . . ?
Cl23 C54 H67 105.0 . . ?
Cl6 C54 H67 125.3 . . ?
Cl5 C54 H67 119.6 . . ?
Cl22 C54 H67 105.0 . . ?
H66 C54 H67 31.1 . . ?
Cl8B C55 Cl9B 117.0(12) . . ?
Cl8B C55 Cl7B 106.3(8) . . ?
Cl9B C55 Cl7B 102.0(8) . . ?
Cl8B C55 Cl7A 115.5(7) . . ?
Cl9B C55 Cl7A 92.5(8) . . ?
Cl7B C55 Cl7A 10.7(6) . . ?
Cl8B C55 Cl8A 29.9(7) . . ?
Cl9B C55 Cl8A 146.1(12) . . ?
Cl7B C55 Cl8A 98.0(6) . . ?
Cl7A C55 Cl8A 108.7(5) . . ?
Cl8B C55 Cl9A 74.0(9) . . ?
Cl9B C55 Cl9A 43.0(11) . . ?
Cl7B C55 Cl9A 116.1(6) . . ?
Cl7A C55 Cl9A 112.1(4) . . ?
Cl8A C55 Cl9A 103.4(4) . . ?
Cl8B C55 H55 127.0 . . ?
Cl9B C55 H55 84.4 . . ?
Cl7B C55 H55 116.1 . . ?
Cl7A C55 H55 110.8 . . ?
Cl8A C55 H55 110.8 . . ?
Cl9A C55 H55 110.8 . . ?

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
Cl9B Cl15 C57 Cl14 -146.5(15) 1_455 . . . ?
Cl9B Cl15 C57 Cl13 81(3) 1_455 . . . ?
O1 C1 C2 C3 -8.2(8) . . . . ?
C22 C1 C2 C3 175.0(5) . . . . ?
O1 C1 C2 C11 171.2(5) . . . . ?
C22 C1 C2 C11 -5.6(7) . . . . ?
C11 C2 C3 C4 -1.8(8) . . . . ?
C1 C2 C3 C4 177.7(5) . . . . ?
C2 C3 C4 C9 0.6(8) . . . . ?
C2 C3 C4 C5 -178.7(5) . . . . ?
C3 C4 C5 C6 -124.1(6) . . . . ?
C9 C4 C5 C6 56.6(6) . . . . ?
C3 C4 C5 C23 121.7(6) . . . . ?
C9 C4 C5 C23 -57.6(6) . . . . ?
C4 C5 C6 C7 -55.1(6) . . . . ?
C23 C5 C6 C7 58.4(5) . . . . ?
C5 C6 C7 C8 -1.3(6) . . . . ?
C6 C7 C8 C9 57.0(5) . . . . ?
C6 C7 C8 C24 -56.0(5) . . . . ?
C3 C4 C9 C10 0.5(7) . . . . ?
C5 C4 C9 C10 179.9(4) . . . . ?
C3 C4 C9 C8 -179.3(5) . . . . ?
C5 C4 C9 C8 0.0(6) . . . . ?
C24 C8 C9 C10 -122.9(5) . . . . ?
C7 C8 C9 C10 124.1(5) . . . . ?
C24 C8 C9 C4 56.9(5) . . . . ?
C7 C8 C9 C4 -56.0(5) . . . . ?
C4 C9 C10 C11 -0.4(7) . . . . ?
C8 C9 C10 C11 179.4(4) . . . . ?
C9 C10 C11 C12 179.5(4) . . . . ?
C9 C10 C11 C2 -0.8(6) . . . . ?
C3 C2 C11 C12 -178.4(4) . . . . ?
C1 C2 C11 C12 2.1(7) . . . . ?
C3 C2 C11 C10 1.8(6) . . . . ?
C1 C2 C11 C10 -177.6(4) . . . . ?
C10 C11 C12 C13 -179.4(4) . . . . ?
C2 C11 C12 C13 0.9(6) . . . . ?
C10 C11 C12 C27 -1.6(6) . . . . ?
C2 C11 C12 C27 178.6(4) . . . . ?
C11 C12 C13 C14 179.1(4) . . . . ?
C27 C12 C13 C14 1.3(6) . . . . ?
C11 C12 C13 C22 -0.3(6) . . . . ?
C27 C12 C13 C22 -178.1(4) . . . . ?
C22 C13 C14 C15 1.5(6) . . . . ?
C12 C13 C14 C15 -177.9(4) . . . . ?
C13 C14 C15 C20 0.5(7) . . . . ?
C13 C14 C15 C16 -178.5(4) . . . . ?
C14 C15 C16 C25 122.6(5) . . . . ?
C20 C15 C16 C25 -56.6(5) . . . . ?
C14 C15 C16 C17 -124.0(5) . . . . ?
C20 C15 C16 C17 56.9(5) . . . . ?
C15 C16 C17 C18 -56.5(5) . . . . ?
C25 C16 C17 C18 57.1(5) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C17 C18 C19 C20 54.5(6) . . . . ?
C17 C18 C19 C26 -58.4(5) . . . . ?
C14 C15 C20 C21 -1.7(7) . . . . ?
C16 C15 C20 C21 177.5(5) . . . . ?
C14 C15 C20 C19 179.4(5) . . . . ?
C16 C15 C20 C19 -1.4(6) . . . . ?
C18 C19 C20 C21 126.9(5) . . . . ?
C26 C19 C20 C21 -121.1(6) . . . . ?
C18 C19 C20 C15 -54.3(6) . . . . ?
C26 C19 C20 C15 57.7(6) . . . . ?
C15 C20 C21 C22 0.7(7) . . . . ?
C19 C20 C21 C22 179.5(5) . . . . ?
C20 C21 C22 C13 1.3(7) . . . . ?
C20 C21 C22 C1 -178.4(5) . . . . ?
C14 C13 C22 C21 -2.4(6) . . . . ?
C12 C13 C22 C21 177.0(4) . . . . ?
C14 C13 C22 C1 177.3(4) . . . . ?
C12 C13 C22 C1 -3.3(6) . . . . ?
O1 C1 C22 C21 9.1(8) . . . . ?
C2 C1 C22 C21 -174.1(4) . . . . ?
O1 C1 C22 C13 -170.6(5) . . . . ?
C2 C1 C22 C13 6.2(7) . . . . ?
C6 C5 C23 C24 -57.2(5) . . . . ?
C4 C5 C23 C24 57.6(6) . . . . ?
C5 C23 C24 C8 -1.1(6) . . . . ?
C9 C8 C24 C23 -56.2(5) . . . . ?
C7 C8 C24 C23 57.1(5) . . . . ?
C15 C16 C25 C26 57.5(6) . . . . ?
C17 C16 C25 C26 -56.0(6) . . . . ?
C16 C25 C26 C19 -1.6(7) . . . . ?
C20 C19 C26 C25 -55.3(6) . . . . ?
C18 C19 C26 C25 58.2(6) . . . . ?
C11 C12 C27 C28 93.8(5) . . . . ?
C13 C12 C27 C28 -88.4(5) . . . . ?
C11 C12 C27 C48 -87.1(5) . . . . ?
C13 C12 C27 C48 90.7(5) . . . . ?
C48 C27 C28 C29 177.6(4) . . . . ?
C12 C27 C28 C29 -3.3(6) . . . . ?
C48 C27 C28 C37 -1.2(6) . . . . ?
C12 C27 C28 C37 177.9(4) . . . . ?
C27 C28 C29 C30 -178.9(4) . . . . ?
C37 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C35 -1.5(7) . . . . ?
C28 C29 C30 C31 178.4(5) . . . . ?
C29 C30 C31 C49 123.3(5) . . . . ?
C35 C30 C31 C49 -56.8(6) . . . . ?
C29 C30 C31 C32 -122.8(5) . . . . ?
C35 C30 C31 C32 57.1(5) . . . . ?
C30 C31 C32 C33 -57.9(6) . . . . ?
C49 C31 C32 C33 56.8(6) . . . . ?
C31 C32 C33 C34 1.1(7) . . . . ?
C32 C33 C34 C35 56.2(6) . . . . ?
C32 C33 C34 C50 -58.0(6) . . . . ?
C29 C30 C35 C36 1.3(8) . . . . ?
C31 C30 C35 C36 -178.6(5) . . . . ?
C29 C30 C35 C34 179.9(5) . . . . ?
C31 C30 C35 C34 0.0(6) . . . . ?
C33 C34 C35 C36 121.0(6) . . . . ?
C50 C34 C35 C36 -124.6(6) . . . . ?
C33 C34 C35 C30 -57.5(6) . . . . ?
C50 C34 C35 C30 56.9(6) . . . . ?
C30 C35 C36 C37 0.5(7) . . . . ?
C34 C35 C36 C37 -177.9(5) . . . . ?
C35 C36 C37 C38 178.8(5) . . . . ?
C35 C36 C37 C28 -2.0(7) . . . . ?
C27 C28 C37 C38 -0.1(6) . . . . ?
C29 C28 C37 C38 -179.1(4) . . . . ?
C27 C28 C37 C36 -179.3(4) . . . . ?
C29 C28 C37 C36 1.7(6) . . . . ?
C36 C37 C38 C39 -179.6(4) . . . . ?
C28 C37 C38 C39 1.2(7) . . . . ?
C37 C38 C39 C40 179.5(4) . . . . ?
C37 C38 C39 C48 -0.9(7) . . . . ?
C38 C39 C40 C41 179.3(4) . . . . ?
C48 C39 C40 C41 -0.3(7) . . . . ?
C39 C40 C41 C46 0.4(7) . . . . ?
C39 C40 C41 C42 -176.4(5) . . . . ?
C40 C41 C42 C51 120.5(6) . . . . ?
C46 C41 C42 C51 -56.5(6) . . . . ?
C40 C41 C42 C43 -125.2(5) . . . . ?
C46 C41 C42 C43 57.7(6) . . . . ?
C41 C42 C43 C44 -57.4(6) . . . . ?
C51 C42 C43 C44 56.8(6) . . . . ?
C42 C43 C44 C45 0.5(6) . . . . ?
C43 C44 C45 C46 56.3(5) . . . . ?
C43 C44 C45 C52 -57.1(6) . . . . ?
C40 C41 C46 C47 0.1(7) . . . . ?
C42 C41 C46 C47 177.4(4) . . . . ?
C40 C41 C46 C45 -178.3(4) . . . . ?
C42 C41 C46 C45 -1.0(6) . . . . ?
C52 C45 C46 C47 -120.4(5) . . . . ?
C44 C45 C46 C47 125.9(5) . . . . ?
C52 C45 C46 C41 57.9(5) . . . . ?
C44 C45 C46 C41 -55.9(5) . . . . ?
C41 C46 C47 C48 -0.7(7) . . . . ?
C45 C46 C47 C48 177.5(4) . . . . ?
C28 C27 C48 C47 -179.1(4) . . . . ?
C12 C27 C48 C47 1.8(6) . . . . ?
C28 C27 C48 C39 1.5(6) . . . . ?
C12 C27 C48 C39 -177.6(4) . . . . ?
C46 C47 C48 C27 -178.7(4) . . . . ?
C46 C47 C48 C39 0.7(6) . . . . ?
C38 C39 C48 C27 -0.4(6) . . . . ?
C40 C39 C48 C27 179.2(4) . . . . ?
C38 C39 C48 C47 -179.9(4) . . . . ?
C40 C39 C48 C47 -0.2(6) . . . . ?
C30 C31 C49 C50 55.8(6) . . . . ?
C32 C31 C49 C50 -58.1(6) . . . . ?
C31 C49 C50 C34 1.6(7) . . . . ?
C35 C34 C50 C49 -57.7(6) . . . . ?
C33 C34 C50 C49 56.9(6) . . . . ?
C41 C42 C51 C52 56.5(6) . . . . ?
C43 C42 C51 C52 -57.1(5) . . . . ?
C42 C51 C52 C45 0.5(6) . . . . ?
C46 C45 C52 C51 -57.5(5) . . . . ?
C44 C45 C52 C51 56.2(6) . . . . ?
Cl15 Cl9B C55 Cl8B -145.6(17) 1_655 . . . ?
Cl15 Cl9B C55 Cl7B 98.9(18) 1_655 . . . ?
Cl15 Cl9B C55 Cl7A 94.1(18) 1_655 . . . ?
Cl15 Cl9B C55 Cl8A -136.2(18) 1_655 . . . ?
Cl15 Cl9B C55 Cl9A -146(2) 1_655 . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.090
