# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2003



data_global

_journal_coden_Cambridge         177

loop_
_publ_author_name
'Roger Taylor'
'Hamad M. Al-Matar'
'Anthony G. Avent'
'Glenn A. Burley'
'Ilya V. Goldt'
'Peter B. Hitchcock'
'Demis Paolucci'
'Francesco Paolucci'
'Joan M. Street'

_publ_contact_author_name        'Prof Roger Taylor'
_publ_contact_author_address     
;
Chemistry
Sussex University
Falmer
Brighton
E.Sussex
BN1 9QJ
UNITED KINGDOM
;

_publ_contact_author_email       R.TAYLOR@SUSSEX.AC.UK

_publ_requested_journal          'Organic & Biomolecular Chemistry'

_publ_section_title              
;
Design and synthesis of multi-component 18
annulenic fluorofullerene ensembles: a new generation of donor-acceptor
materials
;

data_jul503
_database_code_CSD               219664

_audit_creation_date             2003-07-09T09:45:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_common            
;
'[C60F15{C(CO2Et)3}3].2(CDCl3)'
;
_chemical_formula_moiety         '(C90 H45 F15 O18) 2(C1 D1 Cl3)'
_chemical_formula_sum            'C92 H45 D2 Cl6 F15 O18'
_chemical_formula_weight         1940
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_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                   14.2716(2)
_cell_length_b                   17.0905(3)
_cell_length_c                   17.5293(2)
_cell_angle_alpha                76.145(1)
_cell_angle_beta                 74.066(1)
_cell_angle_gamma                80.183(1)
_cell_volume                     3966.45(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    23754
_cell_measurement_theta_min      3.705
_cell_measurement_theta_max      25.028
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.400514E-1
_diffrn_orient_matrix_ub_12      0.288422E-1
_diffrn_orient_matrix_ub_13      0.436664E-1
_diffrn_orient_matrix_ub_21      -0.61288E-1
_diffrn_orient_matrix_ub_22      -0.141932E-1
_diffrn_orient_matrix_ub_23      -0.80286E-2
_diffrn_orient_matrix_ub_31      0.4157E-2
_diffrn_orient_matrix_ub_32      -0.51429E-1
_diffrn_orient_matrix_ub_33      0.412342E-1
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_number            41798
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.7
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_reflns_number_total             13753
_reflns_number_gt                10092
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
There are two , poorly defined, disordered, CDCl3 solvate molecules, which
were included with C-Cl and Cl..Cl SADI constraints and anisotropic
displacement parameters for only the Cl atoms of one , slightly better
defined, molecule.

Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1182P)^2^+16.9303P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13753
_refine_ls_number_parameters     1192
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0902
_refine_ls_wR_factor_ref         0.2518
_refine_ls_wR_factor_gt          0.2301
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.72
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.099

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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
F1 F 0.2943(2) 0.17634(18) 0.36569(17) 0.0293(7) Uani 1 1 d . . .
F2 F 0.5764(2) 0.17406(18) 0.56313(16) 0.0290(7) Uani 1 1 d . . .
F3 F 0.7583(2) 0.12092(19) 0.54032(16) 0.0324(7) Uani 1 1 d . . .
F4 F 0.5761(2) -0.10144(17) 0.26243(17) 0.0306(7) Uani 1 1 d . . .
F5 F 0.3687(2) 0.26700(18) 0.47867(16) 0.0293(7) Uani 1 1 d . . .
F6 F 0.7874(2) -0.11923(17) 0.35046(17) 0.0323(7) Uani 1 1 d . . .
F7 F 0.30917(19) 0.19051(18) 0.21728(17) 0.0285(7) Uani 1 1 d . . .
F8 F 0.3946(2) 0.05790(17) 0.18968(17) 0.0279(6) Uani 1 1 d . . .
F9 F 0.6074(2) 0.31927(18) 0.51390(16) 0.0292(7) Uani 1 1 d . . .
F10 F 0.4194(2) -0.01802(17) 0.32375(17) 0.0295(7) Uani 1 1 d . . .
F11 F 0.3012(2) 0.32837(18) 0.35362(18) 0.0307(7) Uani 1 1 d . . .
F12 F 0.6046(2) -0.10141(17) 0.40115(17) 0.0313(7) Uani 1 1 d . . .
F13 F 0.8440(2) -0.05043(18) 0.43587(17) 0.0335(7) Uani 1 1 d . . .
F14 F 0.4651(2) 0.38308(18) 0.45618(17) 0.0290(7) Uani 1 1 d . . .
F15 F 0.6873(2) -0.00161(19) 0.52553(16) 0.0332(7) Uani 1 1 d . . .
O1 O 1.0817(3) 0.1719(3) 0.0391(2) 0.0416(10) Uani 1 1 d . . .
O2 O 1.1985(3) 0.0964(3) 0.0977(2) 0.0423(10) Uani 1 1 d . . .
O3 O 1.1161(4) -0.0484(3) 0.2386(3) 0.0596(13) Uani 1 1 d . . .
O4 O 1.0841(3) 0.0777(3) 0.2630(2) 0.0426(10) Uani 1 1 d . . .
O5 O 1.0984(3) -0.0159(3) 0.0417(3) 0.0550(12) Uani 1 1 d . . .
O6 O 0.9801(3) -0.0635(2) 0.1487(2) 0.0367(9) Uani 1 1 d . . .
O7 O 0.5939(3) 0.5412(2) 0.2493(3) 0.0449(10) Uani 1 1 d . . .
O8 O 0.7057(3) 0.6271(3) 0.2263(3) 0.0516(12) Uani 1 1 d . . .
O9 O 0.8264(4) 0.5233(3) 0.0952(3) 0.0577(13) Uani 1 1 d . . .
O10 O 0.9182(5) 0.5388(5) 0.1721(4) 0.101(3) Uani 1 1 d . . .
O11 O 0.8714(4) 0.4409(3) 0.3293(3) 0.0620(14) Uani 1 1 d . . .
O12 O 0.7276(4) 0.5102(4) 0.3719(3) 0.0708(16) Uani 1 1 d . . .
O13 O 0.7325(3) 0.3230(3) -0.1098(2) 0.0427(10) Uani 1 1 d . . .
O14 O 0.5954(3) 0.3738(2) -0.1520(2) 0.0405(10) Uani 1 1 d . . .
O15 O 0.5705(3) 0.1220(2) -0.0280(2) 0.0400(10) Uani 1 1 d . . .
O16 O 0.6278(3) 0.1980(2) -0.1500(2) 0.0348(9) Uani 1 1 d . . .
O17 O 0.4167(3) 0.2717(3) -0.0543(3) 0.0410(10) Uani 1 1 d . . .
O18 O 0.4536(3) 0.3637(2) 0.0021(2) 0.0295(8) Uani 1 1 d . . .
C1 C 0.7094(4) 0.0535(3) 0.4520(3) 0.0253(11) Uani 1 1 d . . .
C2 C 0.7882(4) 0.0075(3) 0.3913(3) 0.0246(11) Uani 1 1 d . . .
C3 C 0.7507(4) -0.0382(3) 0.3345(3) 0.0261(11) Uani 1 1 d . . .
C4 C 0.6386(4) -0.0342(3) 0.3437(3) 0.0249(11) Uani 1 1 d . . .
C5 C 0.5890(4) 0.0403(3) 0.3732(3) 0.0229(10) Uani 1 1 d . . .
C6 C 0.6201(4) 0.0786(3) 0.4208(3) 0.0229(10) Uani 1 1 d . . .
C7 C 0.5728(3) 0.1519(3) 0.4368(3) 0.0221(10) Uani 1 1 d . . .
C8 C 0.6218(4) 0.1897(3) 0.4814(3) 0.0244(11) Uani 1 1 d . . .
C9 C 0.7280(4) 0.1371(3) 0.4692(3) 0.0252(11) Uani 1 1 d . . .
C10 C 0.8002(4) 0.1792(3) 0.4005(3) 0.0255(11) Uani 1 1 d . . .
C11 C 0.8660(3) 0.1401(3) 0.3408(3) 0.0234(10) Uani 1 1 d . . .
C12 C 0.8548(3) 0.0646(3) 0.3293(3) 0.0240(11) Uani 1 1 d . . .
C13 C 0.8717(3) 0.0497(3) 0.2518(3) 0.0235(10) Uani 1 1 d . . .
C14 C 0.8024(4) 0.0013(3) 0.2504(3) 0.0231(10) Uani 1 1 d . . .
C15 C 0.7641(3) 0.0140(3) 0.1838(3) 0.0212(10) Uani 1 1 d . . .
C16 C 0.6634(4) 0.0109(3) 0.1902(3) 0.0215(10) Uani 1 1 d . . .
C17 C 0.5952(4) -0.0256(3) 0.2665(3) 0.0240(10) Uani 1 1 d . . .
C18 C 0.4932(4) 0.0311(3) 0.2846(3) 0.0248(11) Uani 1 1 d . . .
C19 C 0.5105(4) 0.0756(3) 0.3412(3) 0.0220(10) Uani 1 1 d . . .
C20 C 0.4635(3) 0.1491(3) 0.3568(3) 0.0221(10) Uani 1 1 d . . .
C21 C 0.4943(3) 0.1878(3) 0.4044(3) 0.0211(10) Uani 1 1 d . . .
C22 C 0.4430(3) 0.2697(3) 0.4083(3) 0.0226(10) Uani 1 1 d . . .
C23 C 0.5174(4) 0.3264(3) 0.4112(3) 0.0234(10) Uani 1 1 d . . .
C24 C 0.6117(4) 0.2837(3) 0.4499(3) 0.0252(11) Uani 1 1 d . . .
C25 C 0.6972(4) 0.3106(3) 0.3812(3) 0.0234(10) Uani 1 1 d . . .
C26 C 0.7873(4) 0.2630(3) 0.3665(3) 0.0252(11) Uani 1 1 d . . .
C27 C 0.8519(3) 0.2784(3) 0.2847(3) 0.0224(10) Uani 1 1 d . . .
C28 C 0.9011(3) 0.2019(3) 0.2688(3) 0.0237(10) Uani 1 1 d . . .
C29 C 0.9258(3) 0.1865(3) 0.1913(3) 0.0246(11) Uani 1 1 d . . .
C30 C 0.9316(3) 0.1014(3) 0.1756(3) 0.0241(11) Uani 1 1 d . B .
C31 C 0.8733(3) 0.1209(3) 0.1099(3) 0.0218(10) Uani 1 1 d . . .
C32 C 0.8004(4) 0.0767(3) 0.1131(3) 0.0217(10) Uani 1 1 d . . .
C33 C 0.7185(3) 0.1128(3) 0.0797(3) 0.0200(10) Uani 1 1 d . . .
C34 C 0.6329(4) 0.0725(3) 0.1302(3) 0.0206(10) Uani 1 1 d . . .
C35 C 0.5416(3) 0.1189(3) 0.1436(3) 0.0203(10) Uani 1 1 d . . .
C36 C 0.4575(4) 0.0943(3) 0.2143(3) 0.0227(10) Uani 1 1 d . . .
C37 C 0.4003(3) 0.1826(3) 0.2327(3) 0.0228(10) Uani 1 1 d . . .
C38 C 0.3852(3) 0.1990(3) 0.3197(3) 0.0233(10) Uani 1 1 d . . .
C39 C 0.3938(3) 0.2877(3) 0.3328(3) 0.0230(10) Uani 1 1 d . . .
C40 C 0.4546(3) 0.3346(3) 0.2589(3) 0.0213(10) Uani 1 1 d . . .
C41 C 0.5284(3) 0.3792(3) 0.2608(3) 0.0213(10) Uani 1 1 d . . .
C42 C 0.5666(3) 0.3688(3) 0.3277(3) 0.0221(10) Uani 1 1 d . . .
C43 C 0.6675(4) 0.3682(3) 0.3185(3) 0.0236(10) Uani 1 1 d . . .
C44 C 0.7377(4) 0.4019(3) 0.2387(3) 0.0235(10) Uani 1 1 d . . .
C45 C 0.8277(3) 0.3392(3) 0.2234(3) 0.0230(10) Uani 1 1 d . . .
C46 C 0.8453(3) 0.3216(3) 0.1452(3) 0.0232(10) Uani 1 1 d . . .
C47 C 0.8932(3) 0.2460(3) 0.1301(3) 0.0239(10) Uani 1 1 d . . .
C48 C 0.8609(3) 0.2058(3) 0.0794(3) 0.0209(10) Uani 1 1 d . . .
C49 C 0.7809(3) 0.2415(3) 0.0467(3) 0.0191(10) Uani 1 1 d . . .
C50 C 0.7104(3) 0.1939(3) 0.0437(3) 0.0193(10) Uani 1 1 d . . .
C51 C 0.6105(3) 0.2450(3) 0.0444(3) 0.0196(10) Uani 1 1 d . . .
C52 C 0.5327(3) 0.2024(3) 0.1123(3) 0.0204(10) Uani 1 1 d . . .
C53 C 0.4629(3) 0.2412(3) 0.1688(3) 0.0195(10) Uani 1 1 d . . .
C54 C 0.4762(3) 0.3154(3) 0.1817(3) 0.0206(10) Uani 1 1 d . . .
C55 C 0.5639(3) 0.3534(3) 0.1304(3) 0.0201(10) Uani 1 1 d . . .
C56 C 0.5958(4) 0.3938(3) 0.1797(3) 0.0211(10) Uani 1 1 d . . .
C57 C 0.6936(4) 0.3996(3) 0.1685(3) 0.0224(10) Uani 1 1 d . . .
C58 C 0.7624(3) 0.3589(3) 0.1116(3) 0.0216(10) Uani 1 1 d . . .
C59 C 0.7306(4) 0.3194(3) 0.0633(3) 0.0217(10) Uani 1 1 d . . .
C60 C 0.6291(3) 0.3197(3) 0.0705(3) 0.0202(10) Uani 1 1 d . . .
C61 C 1.0400(4) 0.0578(4) 0.1495(3) 0.0297(12) Uani 1 1 d . . .
C62 C 1.1082(4) 0.1176(4) 0.0883(3) 0.0332(13) Uani 1 1 d . B .
C63 C 1.2761(4) 0.1404(4) 0.0367(4) 0.0430(15) Uani 1 1 d . . .
H63A H 1.3285 0.1448 0.062 0.052 Uiso 1 1 calc R . .
H63B H 1.2483 0.1959 0.0152 0.052 Uiso 1 1 calc R . .
C64 C 1.3180(5) 0.0956(5) -0.0310(4) 0.0586(19) Uani 1 1 d . . .
H64A H 1.3694 0.1248 -0.0716 0.088 Uiso 1 1 calc R . .
H64B H 1.266 0.0918 -0.0562 0.088 Uiso 1 1 calc R . .
H64C H 1.346 0.041 -0.0096 0.088 Uiso 1 1 calc R . .
C65 C 1.0839(4) 0.0213(4) 0.2231(3) 0.0365(13) Uani 1 1 d . B .
C66 C 1.1364(5) 0.0544(6) 0.3287(4) 0.064(2) Uani 1 1 d . . .
H66A H 1.1782 0.0025 0.3235 0.076 Uiso 1 1 calc R . .
H66B H 1.18 0.0961 0.3221 0.076 Uiso 1 1 calc R . .
C67 C 1.0770(8) 0.0463(12) 0.4018(6) 0.173(9) Uani 1 1 d . . .
H67A H 1.1157 0.031 0.4425 0.259 Uiso 1 1 calc R . .
H67B H 1.0347 0.0041 0.4094 0.259 Uiso 1 1 calc R . .
H67C H 1.0364 0.0979 0.4079 0.259 Uiso 1 1 calc R . .
C68 C 1.0434(4) -0.0114(4) 0.1063(3) 0.0353(13) Uani 1 1 d . B .
C71 C 0.7648(4) 0.4884(3) 0.2393(3) 0.0292(12) Uani 1 1 d . . .
C72 C 0.6755(5) 0.5538(3) 0.2403(3) 0.0347(13) Uani 1 1 d . . .
C73 C 0.6287(6) 0.6963(4) 0.2366(4) 0.0555(18) Uani 1 1 d . . .
H73A H 0.6553 0.7474 0.2049 0.067 Uiso 1 1 calc R . .
H73B H 0.573 0.6895 0.2164 0.067 Uiso 1 1 calc R . .
C74 C 0.5954(7) 0.7003(5) 0.3217(5) 0.074(2) Uani 1 1 d . . .
H74A H 0.5442 0.746 0.3285 0.112 Uiso 1 1 calc R . .
H74B H 0.6506 0.7078 0.3413 0.112 Uiso 1 1 calc R . .
H74C H 0.5688 0.6497 0.3528 0.112 Uiso 1 1 calc R . .
C75 C 0.8413(4) 0.5170(4) 0.1599(4) 0.0392(14) Uani 1 1 d . . .
C76 C 0.9801(11) 0.5927(15) 0.0933(8) 0.214(12) Uani 1 1 d . . .
H76A H 1.0087 0.5605 0.0508 0.257 Uiso 1 1 calc R . .
H76B H 0.9375 0.6401 0.0718 0.257 Uiso 1 1 calc R . .
C77 C 1.0527(13) 0.6179(11) 0.1154(13) 0.196(10) Uani 1 1 d . . .
H77A H 1.0929 0.6507 0.0679 0.294 Uiso 1 1 calc R . .
H77B H 1.0939 0.5705 0.1372 0.294 Uiso 1 1 calc R . .
H77C H 1.0235 0.6505 0.1568 0.294 Uiso 1 1 calc R . .
C78 C 0.7992(5) 0.4791(4) 0.3164(4) 0.0397(14) Uani 1 1 d . . .
C79 C 0.7407(9) 0.4953(7) 0.4560(6) 0.098(3) Uani 1 1 d . . .
H79A H 0.6758 0.4955 0.4951 0.118 Uiso 1 1 calc R . .
H79B H 0.778 0.4414 0.4686 0.118 Uiso 1 1 calc R . .
C80 C 0.7923(11) 0.5569(8) 0.4632(8) 0.126(5) Uani 1 1 d . . .
H80A H 0.8009 0.5466 0.5185 0.189 Uiso 1 1 calc R . .
H80B H 0.7547 0.61 0.4515 0.189 Uiso 1 1 calc R . .
H80C H 0.8567 0.5563 0.4247 0.189 Uiso 1 1 calc R . .
C81 C 0.5816(4) 0.2641(3) -0.0402(3) 0.0221(10) Uani 1 1 d . . .
C82 C 0.6472(4) 0.3244(3) -0.1044(3) 0.0269(11) Uani 1 1 d . . .
C83 C 0.6478(6) 0.4298(4) -0.2213(4) 0.0527(18) Uani 1 1 d . . .
H83A H 0.6088 0.4837 -0.2268 0.063 Uiso 1 1 calc R . .
H83B H 0.7114 0.4361 -0.2123 0.063 Uiso 1 1 calc R . .
C84 C 0.6647(9) 0.3992(7) -0.2953(5) 0.100(4) Uani 1 1 d . . .
H84A H 0.7002 0.437 -0.3412 0.149 Uiso 1 1 calc R . .
H84B H 0.6016 0.3942 -0.3047 0.149 Uiso 1 1 calc R . .
H84C H 0.7036 0.346 -0.2898 0.149 Uiso 1 1 calc R . .
C85 C 0.5926(4) 0.1850(3) -0.0709(3) 0.0254(11) Uani 1 1 d . . .
C86 C 0.6394(5) 0.1279(4) -0.1882(4) 0.0430(15) Uani 1 1 d . . .
H86A H 0.5758 0.1065 -0.1769 0.052 Uiso 1 1 calc R . .
H86B H 0.6865 0.0842 -0.167 0.052 Uiso 1 1 calc R . .
C87 C 0.6768(5) 0.1576(4) -0.2763(4) 0.0492(16) Uani 1 1 d . . .
H87A H 0.6857 0.1129 -0.3046 0.074 Uiso 1 1 calc R . .
H87B H 0.7398 0.1786 -0.2864 0.074 Uiso 1 1 calc R . .
H87C H 0.6296 0.201 -0.2963 0.074 Uiso 1 1 calc R . .
C88 C 0.4733(4) 0.2995(3) -0.0318(3) 0.0264(11) Uani 1 1 d . . .
C89 C 0.3542(4) 0.4061(4) 0.0080(4) 0.0430(15) Uani 1 1 d . . .
H89A H 0.305 0.3689 0.0406 0.052 Uiso 1 1 calc R . .
H89B H 0.3418 0.4259 -0.0466 0.052 Uiso 1 1 calc R . .
C90 C 0.3470(5) 0.4755(4) 0.0476(4) 0.0507(17) Uani 1 1 d . . .
H90A H 0.2812 0.5051 0.0526 0.076 Uiso 1 1 calc R . .
H90B H 0.3958 0.5119 0.0148 0.076 Uiso 1 1 calc R . .
H90C H 0.3593 0.4551 0.1016 0.076 Uiso 1 1 calc R . .
Cl1 Cl 0.1593(3) 0.4329(3) 0.2409(3) 0.179(2) Uani 1 1 d D . .
C91 C 0.0793(9) 0.3679(6) 0.2418(5) 0.103(3) Uiso 0.460(15) 1 d PD A 1
H91 H 0.0122 0.3976 0.2437 0.124 Uiso 0.460(15) 1 calc PR A 1
Cl2 Cl 0.0773(5) 0.2888(5) 0.3308(3) 0.092(3) Uani 0.460(15) 1 d PD A 1
Cl3 Cl 0.1154(8) 0.3198(6) 0.1622(5) 0.150(5) Uani 0.460(15) 1 d PD A 1
C69 C 0.9825(6) -0.1355(4) 0.1171(4) 0.0546(18) Uani 0.76(2) 1 d P B 1
H69A H 1.0452 -0.1703 0.119 0.065 Uiso 0.76(2) 1 calc PR B 1
H69B H 0.9783 -0.1193 0.0599 0.065 Uiso 0.76(2) 1 calc PR B 1
C70 C 0.8975(9) -0.1825(6) 0.1670(7) 0.066(4) Uani 0.76(2) 1 d P B 1
H70A H 0.8995 -0.2306 0.1452 0.1 Uiso 0.76(2) 1 calc PR B 1
H70B H 0.8356 -0.148 0.1646 0.1 Uiso 0.76(2) 1 calc PR B 1
H70C H 0.9026 -0.1992 0.2233 0.1 Uiso 0.76(2) 1 calc PR B 1
C92 C 1.0254(9) -0.3015(10) 0.4412(12) 0.94(10) Uiso 0.544(8) 1 d PD C 1
H92 H 1.0465 -0.3559 0.472 1.129 Uiso 0.544(8) 1 calc PR C 1
Cl4 Cl 0.8966(5) -0.2618(5) 0.4712(5) 0.137(3) Uiso 0.544(8) 1 d PD C 1
Cl5 Cl 1.0812(6) -0.2158(6) 0.4466(5) 0.161(4) Uiso 0.544(8) 1 d PD C 1
Cl6 Cl 1.0518(11) -0.2881(11) 0.3306(8) 0.279(8) Uiso 0.544(8) 1 d PD C 1
C69A C 0.9825(6) -0.1355(4) 0.1171(4) 0.0546(18) Uani 0.24(2) 1 d P B 2
H69C H 1.0005 -0.1247 0.0571 0.065 Uiso 0.24(2) 1 calc PR B 2
H69D H 0.9199 -0.1599 0.138 0.065 Uiso 0.24(2) 1 calc PR B 2
C70A C 1.070(3) -0.190(2) 0.156(2) 0.082(13) Uiso 0.24(2) 1 d P B 2
H70D H 1.0841 -0.2431 0.14 0.123 Uiso 0.24(2) 1 calc PR B 2
H70E H 1.0498 -0.1984 0.2151 0.123 Uiso 0.24(2) 1 calc PR B 2
H70F H 1.1295 -0.1624 0.136 0.123 Uiso 0.24(2) 1 calc PR B 2
C91A C 0.0793(9) 0.3679(6) 0.2418(5) 0.103(3) Uiso 0.540(15) 1 d P A 2
H91A H 0.0109 0.3943 0.2587 0.124 Uiso 0.540(15) 1 calc PR A 2
Cl2A Cl 0.0923(12) 0.2803(7) 0.3072(16) 0.44(2) Uani 0.540(15) 1 d PD A 2
Cl3A Cl 0.0985(8) 0.3530(16) 0.1426(10) 0.364(16) Uani 0.540(15) 1 d PD A 2
C92A C 1.0254(9) -0.3015(10) 0.4412(12) 0.94(10) Uiso 0.456(8) 1 d P C 2
H92A H 0.9863 -0.3203 0.4977 1.129 Uiso 0.456(8) 1 calc PR C 2
Cl4A Cl 1.1364(6) -0.2839(6) 0.4503(5) 0.132(3) Uiso 0.456(8) 1 d PD C 2
Cl5A Cl 0.9636(11) -0.2193(9) 0.4042(11) 0.242(8) Uiso 0.456(8) 1 d PD C 2
Cl6A Cl 1.0438(19) -0.3821(13) 0.394(2) 0.412(17) Uiso 0.456(8) 1 d PD C 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F1 0.0188(14) 0.0391(17) 0.0278(15) -0.0058(13) 0.0005(12) -0.0094(12)
F2 0.0304(16) 0.0405(17) 0.0140(13) -0.0063(12) -0.0018(11) -0.0034(13)
F3 0.0338(17) 0.0497(19) 0.0166(14) -0.0092(13) -0.0134(12) 0.0031(14)
F4 0.0445(18) 0.0201(15) 0.0290(15) -0.0047(12) -0.0099(13) -0.0073(13)
F5 0.0218(15) 0.0408(17) 0.0211(14) -0.0098(12) 0.0041(11) -0.0029(13)
F6 0.0431(18) 0.0239(15) 0.0273(15) -0.0021(12) -0.0145(13) 0.0086(13)
F7 0.0175(14) 0.0404(17) 0.0310(15) -0.0083(13) -0.0097(12) -0.0052(12)
F8 0.0277(15) 0.0328(16) 0.0296(15) -0.0075(12) -0.0111(12) -0.0128(12)
F9 0.0307(16) 0.0417(17) 0.0199(14) -0.0177(13) -0.0043(12) -0.0031(13)
F10 0.0323(16) 0.0308(16) 0.0247(15) 0.0007(12) -0.0036(12) -0.0161(13)
F11 0.0162(14) 0.0393(17) 0.0337(16) -0.0100(13) -0.0042(12) 0.0057(12)
F12 0.0425(18) 0.0239(15) 0.0233(15) 0.0054(12) -0.0075(13) -0.0075(13)
F13 0.0399(18) 0.0357(17) 0.0225(15) -0.0035(13) -0.0156(13) 0.0116(14)
F14 0.0269(15) 0.0341(16) 0.0272(15) -0.0175(13) -0.0019(12) 0.0020(12)
F15 0.0425(18) 0.0376(17) 0.0147(14) 0.0010(12) -0.0073(12) 0.0000(14)
O1 0.024(2) 0.062(3) 0.033(2) -0.007(2) -0.0025(17) 0.0008(19)
O2 0.0196(19) 0.072(3) 0.036(2) -0.015(2) -0.0057(16) -0.0021(19)
O3 0.065(3) 0.059(3) 0.064(3) -0.017(2) -0.043(3) 0.018(3)
O4 0.033(2) 0.069(3) 0.033(2) -0.024(2) -0.0196(17) 0.014(2)
O5 0.053(3) 0.071(3) 0.041(3) -0.035(2) 0.008(2) -0.005(2)
O6 0.037(2) 0.039(2) 0.034(2) -0.0174(18) -0.0050(17) 0.0063(18)
O7 0.040(3) 0.031(2) 0.069(3) -0.015(2) -0.019(2) -0.0026(18)
O8 0.060(3) 0.031(2) 0.061(3) -0.014(2) -0.002(2) -0.013(2)
O9 0.065(3) 0.065(3) 0.042(3) -0.007(2) 0.000(2) -0.033(3)
O10 0.073(4) 0.186(8) 0.060(4) -0.017(4) -0.002(3) -0.087(5)
O11 0.061(3) 0.070(3) 0.074(3) -0.035(3) -0.034(3) -0.001(3)
O12 0.080(4) 0.097(4) 0.044(3) -0.033(3) -0.023(3) 0.006(3)
O13 0.039(2) 0.061(3) 0.025(2) 0.0093(18) -0.0097(17) -0.020(2)
O14 0.046(2) 0.040(2) 0.027(2) 0.0108(17) -0.0115(18) -0.0012(19)
O15 0.072(3) 0.028(2) 0.027(2) -0.0034(17) -0.0204(19) -0.013(2)
O16 0.054(2) 0.031(2) 0.0218(18) -0.0112(15) -0.0052(17) -0.0100(18)
O17 0.038(2) 0.045(2) 0.049(2) -0.0127(19) -0.023(2) -0.0050(19)
O18 0.0288(19) 0.032(2) 0.0304(19) -0.0097(16) -0.0122(15) 0.0036(15)
C1 0.030(3) 0.030(3) 0.012(2) -0.0003(19) -0.006(2) 0.002(2)
C2 0.026(3) 0.030(3) 0.017(2) -0.005(2) -0.011(2) 0.008(2)
C3 0.030(3) 0.022(3) 0.023(3) -0.002(2) -0.009(2) 0.004(2)
C4 0.033(3) 0.019(2) 0.018(2) 0.0007(19) -0.005(2) -0.003(2)
C5 0.026(3) 0.024(3) 0.017(2) -0.0023(19) -0.0034(19) -0.004(2)
C6 0.024(2) 0.028(3) 0.016(2) -0.0019(19) -0.0037(19) -0.003(2)
C7 0.022(2) 0.028(3) 0.014(2) -0.0041(19) -0.0015(19) -0.003(2)
C8 0.022(2) 0.037(3) 0.015(2) -0.009(2) -0.0046(19) -0.003(2)
C9 0.026(3) 0.037(3) 0.015(2) -0.009(2) -0.011(2) 0.003(2)
C10 0.020(2) 0.040(3) 0.021(2) -0.011(2) -0.011(2) 0.000(2)
C11 0.018(2) 0.038(3) 0.017(2) -0.010(2) -0.0087(19) 0.003(2)
C12 0.019(2) 0.036(3) 0.016(2) -0.006(2) -0.0068(19) 0.005(2)
C13 0.021(2) 0.029(3) 0.019(2) -0.008(2) -0.0082(19) 0.008(2)
C14 0.024(3) 0.027(3) 0.017(2) -0.0050(19) -0.0070(19) 0.004(2)
C15 0.025(3) 0.020(2) 0.019(2) -0.0079(19) -0.0063(19) 0.0030(19)
C16 0.030(3) 0.018(2) 0.018(2) -0.0087(19) -0.005(2) -0.001(2)
C17 0.030(3) 0.019(2) 0.024(3) -0.0033(19) -0.008(2) -0.004(2)
C18 0.028(3) 0.027(3) 0.021(2) -0.005(2) -0.003(2) -0.011(2)
C19 0.024(2) 0.026(3) 0.015(2) -0.0003(19) -0.0036(19) -0.006(2)
C20 0.020(2) 0.028(3) 0.016(2) -0.0034(19) 0.0004(18) -0.005(2)
C21 0.018(2) 0.025(3) 0.017(2) -0.0033(19) 0.0009(18) -0.0044(19)
C22 0.016(2) 0.030(3) 0.019(2) -0.007(2) 0.0004(19) -0.001(2)
C23 0.024(3) 0.028(3) 0.020(2) -0.014(2) -0.0031(19) 0.002(2)
C24 0.024(3) 0.036(3) 0.019(2) -0.013(2) -0.005(2) -0.002(2)
C25 0.021(2) 0.031(3) 0.021(2) -0.012(2) -0.0037(19) -0.003(2)
C26 0.023(3) 0.037(3) 0.022(2) -0.012(2) -0.009(2) -0.006(2)
C27 0.016(2) 0.033(3) 0.023(2) -0.014(2) -0.0053(19) -0.006(2)
C28 0.014(2) 0.038(3) 0.023(2) -0.012(2) -0.0060(19) -0.003(2)
C29 0.014(2) 0.038(3) 0.022(2) -0.009(2) -0.0021(19) -0.003(2)
C30 0.020(2) 0.033(3) 0.019(2) -0.009(2) -0.0049(19) 0.004(2)
C31 0.017(2) 0.032(3) 0.016(2) -0.009(2) -0.0015(18) 0.001(2)
C32 0.025(3) 0.024(2) 0.014(2) -0.0079(19) -0.0015(19) 0.004(2)
C33 0.022(2) 0.024(2) 0.015(2) -0.0066(19) -0.0042(18) -0.0029(19)
C34 0.026(3) 0.021(2) 0.018(2) -0.0075(19) -0.0075(19) -0.005(2)
C35 0.024(2) 0.023(2) 0.016(2) -0.0057(19) -0.0072(19) -0.004(2)
C36 0.022(2) 0.030(3) 0.019(2) -0.003(2) -0.0065(19) -0.010(2)
C37 0.017(2) 0.029(3) 0.023(2) -0.004(2) -0.0057(19) -0.005(2)
C38 0.017(2) 0.029(3) 0.023(2) -0.006(2) -0.0019(19) -0.006(2)
C39 0.016(2) 0.026(3) 0.027(3) -0.009(2) -0.0018(19) -0.0009(19)
C40 0.020(2) 0.020(2) 0.023(2) -0.0053(19) -0.0073(19) 0.0046(19)
C41 0.022(2) 0.017(2) 0.025(2) -0.0076(19) -0.005(2) 0.0012(19)
C42 0.021(2) 0.020(2) 0.026(3) -0.011(2) -0.003(2) 0.0007(19)
C43 0.027(3) 0.026(3) 0.023(2) -0.015(2) -0.004(2) -0.004(2)
C44 0.024(3) 0.025(3) 0.026(3) -0.012(2) -0.004(2) -0.007(2)
C45 0.017(2) 0.031(3) 0.023(2) -0.010(2) -0.0010(19) -0.009(2)
C46 0.018(2) 0.030(3) 0.022(2) -0.008(2) 0.0000(19) -0.010(2)
C47 0.016(2) 0.034(3) 0.020(2) -0.007(2) -0.0003(19) -0.004(2)
C48 0.015(2) 0.030(3) 0.015(2) -0.0070(19) 0.0030(18) -0.0049(19)
C49 0.020(2) 0.023(2) 0.013(2) -0.0031(18) -0.0005(18) -0.0045(19)
C50 0.022(2) 0.025(2) 0.011(2) -0.0057(18) -0.0053(18) 0.0010(19)
C51 0.022(2) 0.024(2) 0.015(2) -0.0044(18) -0.0059(18) -0.0030(19)
C52 0.022(2) 0.025(2) 0.018(2) -0.0056(19) -0.0089(19) -0.0027(19)
C53 0.017(2) 0.022(2) 0.019(2) -0.0010(19) -0.0067(18) -0.0029(19)
C54 0.016(2) 0.023(2) 0.023(2) -0.0020(19) -0.0071(19) 0.0004(19)
C55 0.023(2) 0.018(2) 0.019(2) -0.0023(18) -0.0077(19) 0.0006(19)
C56 0.025(2) 0.017(2) 0.022(2) -0.0049(19) -0.0055(19) -0.0020(19)
C57 0.030(3) 0.018(2) 0.021(2) -0.0027(19) -0.007(2) -0.007(2)
C58 0.021(2) 0.022(2) 0.021(2) -0.0026(19) -0.0009(19) -0.0085(19)
C59 0.025(3) 0.026(3) 0.013(2) -0.0001(18) -0.0017(18) -0.006(2)
C60 0.026(3) 0.020(2) 0.015(2) -0.0007(18) -0.0076(19) -0.006(2)
C61 0.019(3) 0.048(3) 0.023(3) -0.015(2) -0.006(2) 0.006(2)
C62 0.022(3) 0.054(4) 0.028(3) -0.023(3) -0.006(2) 0.005(2)
C63 0.026(3) 0.072(4) 0.036(3) -0.016(3) -0.006(2) -0.013(3)
C64 0.049(4) 0.071(5) 0.048(4) -0.022(4) 0.015(3) -0.016(4)
C65 0.025(3) 0.053(4) 0.031(3) -0.012(3) -0.010(2) 0.009(3)
C66 0.051(4) 0.106(6) 0.046(4) -0.032(4) -0.037(3) 0.024(4)
C67 0.082(7) 0.39(3) 0.045(5) -0.064(9) -0.046(5) 0.063(11)
C68 0.025(3) 0.047(3) 0.033(3) -0.018(3) -0.009(2) 0.013(3)
C71 0.032(3) 0.027(3) 0.033(3) -0.014(2) -0.004(2) -0.011(2)
C72 0.045(4) 0.028(3) 0.034(3) -0.013(2) -0.006(3) -0.010(3)
C73 0.073(5) 0.026(3) 0.063(4) -0.005(3) -0.013(4) -0.004(3)
C74 0.099(7) 0.056(5) 0.060(5) -0.019(4) -0.010(5) 0.008(5)
C75 0.043(3) 0.039(3) 0.040(4) -0.015(3) -0.002(3) -0.021(3)
C76 0.142(12) 0.46(3) 0.082(8) -0.075(13) 0.031(8) -0.220(19)
C77 0.144(14) 0.148(14) 0.25(2) -0.036(14) 0.068(14) -0.086(12)
C78 0.047(4) 0.037(3) 0.047(4) -0.018(3) -0.020(3) -0.007(3)
C79 0.120(9) 0.129(9) 0.065(6) -0.043(6) -0.045(6) 0.005(7)
C80 0.163(12) 0.140(11) 0.125(10) -0.080(9) -0.089(9) 0.012(9)
C81 0.028(3) 0.022(2) 0.018(2) -0.0042(19) -0.010(2) -0.002(2)
C82 0.035(3) 0.028(3) 0.017(2) -0.004(2) -0.006(2) -0.003(2)
C83 0.069(5) 0.041(4) 0.034(3) 0.017(3) -0.007(3) -0.012(3)
C84 0.134(9) 0.125(9) 0.032(4) -0.008(5) 0.014(5) -0.062(7)
C85 0.028(3) 0.030(3) 0.020(2) -0.004(2) -0.010(2) -0.002(2)
C86 0.060(4) 0.040(3) 0.035(3) -0.023(3) -0.005(3) -0.010(3)
C87 0.064(4) 0.056(4) 0.031(3) -0.021(3) -0.009(3) -0.004(3)
C88 0.030(3) 0.030(3) 0.020(2) -0.001(2) -0.010(2) -0.004(2)
C89 0.028(3) 0.047(4) 0.050(4) -0.008(3) -0.014(3) 0.009(3)
C90 0.054(4) 0.036(3) 0.053(4) -0.009(3) -0.010(3) 0.012(3)
Cl1 0.154(3) 0.163(4) 0.239(5) 0.069(3) -0.126(4) -0.099(3)
Cl2 0.061(4) 0.134(7) 0.082(5) 0.024(3) -0.037(3) -0.049(4)
Cl3 0.076(6) 0.199(10) 0.114(6) 0.035(7) 0.024(4) -0.020(5)
C69 0.068(5) 0.042(4) 0.054(4) -0.028(3) -0.006(3) 0.003(3)
C70 0.083(8) 0.052(6) 0.068(7) -0.030(5) -0.007(6) -0.012(5)
C69A 0.068(5) 0.042(4) 0.054(4) -0.028(3) -0.006(3) 0.003(3)
Cl2A 0.214(14) 0.098(8) 1.05(7) 0.025(16) -0.36(3) 0.010(8)
Cl3A 0.062(5) 0.82(4) 0.363(19) -0.47(3) 0.015(8) -0.075(12)

#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
F1 C38 1.390(5) . ?
F2 C8 1.382(5) . ?
F3 C9 1.382(5) . ?
F4 C17 1.390(5) . ?
F5 C22 1.386(5) . ?
F6 C3 1.385(6) . ?
F7 C37 1.378(5) . ?
F8 C36 1.382(5) . ?
F9 C24 1.382(5) . ?
F10 C18 1.382(6) . ?
F11 C39 1.381(5) . ?
F12 C4 1.391(5) . ?
F13 C2 1.388(5) . ?
F14 C23 1.384(5) . ?
F15 C1 1.395(5) . ?
O1 C62 1.194(7) . ?
O2 C62 1.321(7) . ?
O2 C63 1.477(7) . ?
O3 C65 1.197(8) . ?
O4 C65 1.320(7) . ?
O4 C66 1.481(7) . ?
O5 C68 1.198(7) . ?
O6 C68 1.324(7) . ?
O6 C69 1.459(7) . ?
O7 C72 1.181(7) . ?
O8 C72 1.340(7) . ?
O8 C73 1.480(8) . ?
O9 C75 1.186(8) . ?
O10 C75 1.303(8) . ?
O10 C76 1.592(15) . ?
O11 C78 1.168(8) . ?
O12 C78 1.337(8) . ?
O12 C79 1.493(10) . ?
O13 C82 1.191(7) . ?
O14 C82 1.320(6) . ?
O14 C83 1.463(7) . ?
O15 C85 1.193(6) . ?
O16 C85 1.316(6) . ?
O16 C86 1.472(7) . ?
O17 C88 1.196(6) . ?
O18 C88 1.324(6) . ?
O18 C89 1.466(7) . ?
C1 C6 1.481(7) . ?
C1 C2 1.567(7) . ?
C1 C9 1.606(7) . ?
C2 C12 1.509(7) . ?
C2 C3 1.642(7) . ?
C3 C14 1.508(7) . ?
C3 C4 1.554(7) . ?
C4 C5 1.483(7) . ?
C4 C17 1.603(7) . ?
C5 C19 1.374(7) . ?
C5 C6 1.372(7) . ?
C6 C7 1.370(7) . ?
C7 C21 1.380(7) . ?
C7 C8 1.489(7) . ?
C8 C24 1.564(7) . ?
C8 C9 1.612(7) . ?
C9 C10 1.478(7) . ?
C10 C26 1.415(8) . ?
C10 C11 1.415(7) . ?
C11 C12 1.393(7) . ?
C11 C28 1.469(7) . ?
C12 C13 1.390(7) . ?
C13 C14 1.402(7) . ?
C13 C30 1.537(7) . ?
C14 C15 1.377(7) . ?
C15 C16 1.419(7) . ?
C15 C32 1.467(7) . ?
C16 C34 1.404(7) . ?
C16 C17 1.489(7) . ?
C17 C18 1.604(7) . ?
C18 C19 1.477(7) . ?
C18 C36 1.571(7) . ?
C19 C20 1.372(7) . ?
C20 C21 1.374(7) . ?
C20 C38 1.485(7) . ?
C21 C22 1.472(7) . ?
C22 C23 1.572(7) . ?
C22 C39 1.607(7) . ?
C23 C42 1.504(7) . ?
C23 C24 1.654(7) . ?
C24 C25 1.506(7) . ?
C25 C26 1.394(7) . ?
C25 C43 1.398(7) . ?
C26 C27 1.468(7) . ?
C27 C45 1.378(7) . ?
C27 C28 1.427(7) . ?
C28 C29 1.383(7) . ?
C29 C47 1.412(7) . ?
C29 C30 1.528(7) . ?
C30 C31 1.541(7) . ?
C30 C61 1.594(7) . ?
C31 C32 1.368(7) . ?
C31 C48 1.420(7) . ?
C32 C33 1.431(7) . ?
C33 C50 1.378(7) . ?
C33 C34 1.467(7) . ?
C34 C35 1.396(7) . ?
C35 C52 1.398(7) . ?
C35 C36 1.502(7) . ?
C36 C37 1.647(7) . ?
C37 C53 1.508(6) . ?
C37 C38 1.567(7) . ?
C38 C39 1.616(7) . ?
C39 C40 1.481(7) . ?
C40 C54 1.409(7) . ?
C40 C41 1.412(7) . ?
C41 C42 1.386(7) . ?
C41 C56 1.473(7) . ?
C42 C43 1.403(7) . ?
C43 C44 1.528(7) . ?
C44 C57 1.538(7) . ?
C44 C45 1.532(7) . ?
C44 C71 1.594(7) . ?
C45 C46 1.420(7) . ?
C46 C47 1.404(7) . ?
C46 C58 1.449(7) . ?
C47 C48 1.449(7) . ?
C48 C49 1.400(7) . ?
C49 C50 1.416(7) . ?
C49 C59 1.455(7) . ?
C50 C51 1.539(7) . ?
C51 C52 1.521(6) . ?
C51 C60 1.541(6) . ?
C51 C81 1.593(6) . ?
C52 C53 1.401(7) . ?
C53 C54 1.393(7) . ?
C54 C55 1.475(7) . ?
C55 C60 1.368(7) . ?
C55 C56 1.428(7) . ?
C56 C57 1.373(7) . ?
C57 C58 1.417(7) . ?
C58 C59 1.403(7) . ?
C59 C60 1.417(7) . ?
C61 C68 1.538(8) . ?
C61 C65 1.540(7) . ?
C61 C62 1.543(8) . ?
C63 C64 1.496(9) . ?
C66 C67 1.319(13) . ?
C71 C78 1.526(8) . ?
C71 C75 1.546(8) . ?
C71 C72 1.545(8) . ?
C73 C74 1.449(11) . ?
C76 C77 1.36(2) . ?
C79 C80 1.431(16) . ?
C81 C85 1.540(7) . ?
C81 C88 1.541(7) . ?
C81 C82 1.550(7) . ?
C83 C84 1.458(11) . ?
C86 C87 1.482(9) . ?
C89 C90 1.488(9) . ?
Cl1 C91 1.718(9) . ?
C91 Cl3 1.702(11) . ?
C91 Cl2 1.801(10) . ?
C69 C70 1.515(13) . ?
C92 Cl6 1.836(16) . ?
C92 Cl5 1.815(14) . ?
C92 Cl4 1.825(13) . ?

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
C62 O2 C63 116.5(5) . . ?
C65 O4 C66 117.0(5) . . ?
C68 O6 C69 117.1(5) . . ?
C72 O8 C73 116.8(5) . . ?
C75 O10 C76 112.9(7) . . ?
C78 O12 C79 117.8(7) . . ?
C82 O14 C83 117.6(5) . . ?
C85 O16 C86 116.2(4) . . ?
C88 O18 C89 115.8(4) . . ?
F15 C1 C6 109.0(4) . . ?
F15 C1 C2 106.9(4) . . ?
C6 C1 C2 108.6(4) . . ?
F15 C1 C9 108.7(4) . . ?
C6 C1 C9 101.7(4) . . ?
C2 C1 C9 121.4(4) . . ?
F13 C2 C12 109.0(4) . . ?
F13 C2 C1 107.7(4) . . ?
C12 C2 C1 111.3(4) . . ?
F13 C2 C3 107.6(4) . . ?
C12 C2 C3 102.5(4) . . ?
C1 C2 C3 118.5(4) . . ?
F6 C3 C14 109.4(4) . . ?
F6 C3 C4 107.6(4) . . ?
C14 C3 C4 111.7(4) . . ?
F6 C3 C2 107.2(4) . . ?
C14 C3 C2 102.0(4) . . ?
C4 C3 C2 118.5(4) . . ?
F12 C4 C5 108.8(4) . . ?
F12 C4 C3 108.2(4) . . ?
C5 C4 C3 108.8(4) . . ?
F12 C4 C17 108.5(4) . . ?
C5 C4 C17 100.8(4) . . ?
C3 C4 C17 121.1(4) . . ?
C19 C5 C6 120.0(5) . . ?
C19 C5 C4 113.3(4) . . ?
C6 C5 C4 126.3(5) . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 C1 112.9(4) . . ?
C5 C6 C1 126.5(5) . . ?
C6 C7 C21 120.0(4) . . ?
C6 C7 C8 113.7(4) . . ?
C21 C7 C8 125.9(5) . . ?
F2 C8 C7 109.8(4) . . ?
F2 C8 C24 108.1(4) . . ?
C7 C8 C24 109.1(4) . . ?
F2 C8 C9 107.8(4) . . ?
C7 C8 C9 100.9(4) . . ?
C24 C8 C9 120.9(4) . . ?
F3 C9 C10 111.4(4) . . ?
F3 C9 C1 109.0(4) . . ?
C10 C9 C1 111.2(4) . . ?
F3 C9 C8 109.3(4) . . ?
C10 C9 C8 111.2(4) . . ?
C1 C9 C8 104.5(4) . . ?
C26 C10 C11 108.1(4) . . ?
C26 C10 C9 123.8(4) . . ?
C11 C10 C9 123.3(5) . . ?
C12 C11 C10 123.4(5) . . ?
C12 C11 C28 118.0(4) . . ?
C10 C11 C28 108.7(4) . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 C2 122.9(4) . . ?
C13 C12 C2 111.7(4) . . ?
C12 C13 C14 109.6(4) . . ?
C12 C13 C30 123.5(5) . . ?
C14 C13 C30 123.7(4) . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 C3 123.6(4) . . ?
C13 C14 C3 111.8(4) . . ?
C14 C15 C16 122.8(4) . . ?
C14 C15 C32 118.7(4) . . ?
C16 C15 C32 108.5(4) . . ?
C34 C16 C15 108.8(4) . . ?
C34 C16 C17 123.5(4) . . ?
C15 C16 C17 123.1(4) . . ?
F4 C17 C16 110.9(4) . . ?
F4 C17 C18 108.7(4) . . ?
C16 C17 C18 111.5(4) . . ?
F4 C17 C4 109.3(4) . . ?
C16 C17 C4 111.5(4) . . ?
C18 C17 C4 104.9(4) . . ?
F10 C18 C19 110.2(4) . . ?
F10 C18 C36 107.5(4) . . ?
C19 C18 C36 108.5(4) . . ?
F10 C18 C17 108.4(4) . . ?
C19 C18 C17 101.1(4) . . ?
C36 C18 C17 120.8(4) . . ?
C20 C19 C5 119.8(5) . . ?
C20 C19 C18 126.7(4) . . ?
C5 C19 C18 113.2(4) . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 C38 113.0(4) . . ?
C19 C20 C38 126.2(4) . . ?
C20 C21 C7 119.5(5) . . ?
C20 C21 C22 113.7(4) . . ?
C7 C21 C22 126.5(4) . . ?
F5 C22 C21 109.9(4) . . ?
F5 C22 C23 107.7(4) . . ?
C21 C22 C23 109.1(4) . . ?
F5 C22 C39 108.3(4) . . ?
C21 C22 C39 101.2(4) . . ?
C23 C22 C39 120.2(4) . . ?
F14 C23 C42 109.7(4) . . ?
F14 C23 C22 107.5(4) . . ?
C42 C23 C22 111.8(4) . . ?
F14 C23 C24 107.5(4) . . ?
C42 C23 C24 102.4(4) . . ?
C22 C23 C24 117.8(4) . . ?
F9 C24 C25 109.1(4) . . ?
F9 C24 C8 107.5(4) . . ?
C25 C24 C8 112.1(4) . . ?
F9 C24 C23 107.6(4) . . ?
C25 C24 C23 101.9(4) . . ?
C8 C24 C23 118.3(4) . . ?
C26 C25 C43 120.6(4) . . ?
C26 C25 C24 122.6(5) . . ?
C43 C25 C24 112.3(4) . . ?
C25 C26 C10 123.1(5) . . ?
C25 C26 C27 118.1(4) . . ?
C10 C26 C27 108.9(4) . . ?
C45 C27 C28 121.1(4) . . ?
C45 C27 C26 122.4(4) . . ?
C28 C27 C26 107.0(4) . . ?
C29 C28 C27 120.9(5) . . ?
C29 C28 C11 122.1(5) . . ?
C27 C28 C11 107.2(4) . . ?
C28 C29 C47 118.0(5) . . ?
C28 C29 C30 122.3(4) . . ?
C47 C29 C30 111.0(4) . . ?
C29 C30 C31 99.6(4) . . ?
C29 C30 C13 108.2(4) . . ?
C31 C30 C13 107.9(4) . . ?
C29 C30 C61 114.9(4) . . ?
C31 C30 C61 114.8(4) . . ?
C13 C30 C61 110.7(4) . . ?
C32 C31 C48 117.9(4) . . ?
C32 C31 C30 122.3(4) . . ?
C48 C31 C30 110.4(4) . . ?
C31 C32 C33 121.5(4) . . ?
C31 C32 C15 122.4(4) . . ?
C33 C32 C15 106.7(4) . . ?
C50 C33 C32 120.6(4) . . ?
C50 C33 C34 121.8(4) . . ?
C32 C33 C34 107.6(4) . . ?
C35 C34 C16 123.1(4) . . ?
C35 C34 C33 118.5(4) . . ?
C16 C34 C33 108.4(4) . . ?
C52 C35 C34 120.7(4) . . ?
C52 C35 C36 112.2(4) . . ?
C34 C35 C36 123.0(4) . . ?
F8 C36 C35 109.4(4) . . ?
F8 C36 C18 107.1(4) . . ?
C35 C36 C18 111.9(4) . . ?
F8 C36 C37 107.3(4) . . ?
C35 C36 C37 102.3(4) . . ?
C18 C36 C37 118.5(4) . . ?
F7 C37 C53 109.4(4) . . ?
F7 C37 C38 107.8(4) . . ?
C53 C37 C38 111.9(4) . . ?
F7 C37 C36 107.5(4) . . ?
C53 C37 C36 101.9(4) . . ?
C38 C37 C36 118.0(4) . . ?
F1 C38 C20 109.5(4) . . ?
F1 C38 C37 108.0(4) . . ?
C20 C38 C37 109.0(4) . . ?
F1 C38 C39 107.9(4) . . ?
C20 C38 C39 100.9(4) . . ?
C37 C38 C39 121.1(4) . . ?
F11 C39 C40 110.9(4) . . ?
F11 C39 C22 109.0(4) . . ?
C40 C39 C22 111.9(4) . . ?
F11 C39 C38 109.6(4) . . ?
C40 C39 C38 110.8(4) . . ?
C22 C39 C38 104.5(4) . . ?
C54 C40 C41 108.4(4) . . ?
C54 C40 C39 123.8(4) . . ?
C41 C40 C39 123.1(4) . . ?
C42 C41 C40 123.2(4) . . ?
C42 C41 C56 118.2(4) . . ?
C40 C41 C56 108.7(4) . . ?
C41 C42 C43 120.8(4) . . ?
C41 C42 C23 123.2(4) . . ?
C43 C42 C23 111.8(4) . . ?
C42 C43 C25 109.4(4) . . ?
C42 C43 C44 123.6(4) . . ?
C25 C43 C44 123.8(4) . . ?
C43 C44 C57 108.5(4) . . ?
C43 C44 C45 108.5(4) . . ?
C57 C44 C45 99.8(4) . . ?
C43 C44 C71 111.0(4) . . ?
C57 C44 C71 115.2(4) . . ?
C45 C44 C71 113.1(4) . . ?
C27 C45 C46 118.3(5) . . ?
C27 C45 C44 122.1(4) . . ?
C46 C45 C44 110.7(4) . . ?
C47 C46 C45 120.2(5) . . ?
C47 C46 C58 120.2(4) . . ?
C45 C46 C58 108.2(4) . . ?
C46 C47 C29 121.1(4) . . ?
C46 C47 C48 120.0(4) . . ?
C29 C47 C48 108.6(4) . . ?
C49 C48 C31 120.6(4) . . ?
C49 C48 C47 120.1(4) . . ?
C31 C48 C47 108.2(4) . . ?
C48 C49 C50 120.8(4) . . ?
C48 C49 C59 119.8(4) . . ?
C50 C49 C59 108.4(4) . . ?
C33 C50 C49 118.1(4) . . ?
C33 C50 C51 122.3(4) . . ?
C49 C50 C51 110.8(4) . . ?
C52 C51 C50 108.7(4) . . ?
C52 C51 C60 108.0(4) . . ?
C50 C51 C60 99.5(4) . . ?
C52 C51 C81 111.4(4) . . ?
C50 C51 C81 113.7(4) . . ?
C60 C51 C81 114.7(4) . . ?
C35 C52 C53 109.1(4) . . ?
C35 C52 C51 123.6(4) . . ?
C53 C52 C51 123.9(4) . . ?
C54 C53 C52 121.1(4) . . ?
C54 C53 C37 122.4(4) . . ?
C52 C53 C37 112.1(4) . . ?
C53 C54 C40 123.7(4) . . ?
C53 C54 C55 117.3(4) . . ?
C40 C54 C55 108.9(4) . . ?
C60 C55 C56 121.4(4) . . ?
C60 C55 C54 122.6(4) . . ?
C56 C55 C54 106.8(4) . . ?
C57 C56 C55 120.7(4) . . ?
C57 C56 C41 122.3(4) . . ?
C55 C56 C41 107.1(4) . . ?
C56 C57 C58 118.3(4) . . ?
C56 C57 C44 122.2(4) . . ?
C58 C57 C44 110.3(4) . . ?
C59 C58 C57 120.5(4) . . ?
C59 C58 C46 119.7(4) . . ?
C57 C58 C46 108.8(4) . . ?
C58 C59 C60 120.5(4) . . ?
C58 C59 C49 120.2(4) . . ?
C60 C59 C49 108.5(4) . . ?
C55 C60 C59 118.1(4) . . ?
C55 C60 C51 122.6(4) . . ?
C59 C60 C51 110.6(4) . . ?
C68 C61 C65 107.4(5) . . ?
C68 C61 C62 105.5(4) . . ?
C65 C61 C62 108.9(4) . . ?
C68 C61 C30 112.1(4) . . ?
C65 C61 C30 111.7(4) . . ?
C62 C61 C30 111.0(4) . . ?
O1 C62 O2 126.9(6) . . ?
O1 C62 C61 123.8(5) . . ?
O2 C62 C61 109.2(5) . . ?
O2 C63 C64 109.4(5) . . ?
O3 C65 O4 126.2(5) . . ?
O3 C65 C61 123.1(5) . . ?
O4 C65 C61 110.7(5) . . ?
C67 C66 O4 113.2(6) . . ?
O5 C68 O6 125.5(6) . . ?
O5 C68 C61 122.3(6) . . ?
O6 C68 C61 112.2(4) . . ?
C78 C71 C75 114.6(5) . . ?
C78 C71 C72 108.9(4) . . ?
C75 C71 C72 105.7(5) . . ?
C78 C71 C44 106.9(4) . . ?
C75 C71 C44 108.9(4) . . ?
C72 C71 C44 111.9(4) . . ?
O7 C72 O8 125.4(6) . . ?
O7 C72 C71 125.2(5) . . ?
O8 C72 C71 109.3(5) . . ?
C74 C73 O8 109.6(6) . . ?
O9 C75 O10 124.6(6) . . ?
O9 C75 C71 122.2(5) . . ?
O10 C75 C71 113.0(5) . . ?
C77 C76 O10 107.5(12) . . ?
O11 C78 O12 124.5(6) . . ?
O11 C78 C71 125.1(6) . . ?
O12 C78 C71 109.6(5) . . ?
C80 C79 O12 109.9(10) . . ?
C85 C81 C88 106.1(4) . . ?
C85 C81 C82 109.2(4) . . ?
C88 C81 C82 109.0(4) . . ?
C85 C81 C51 109.8(4) . . ?
C88 C81 C51 111.4(4) . . ?
C82 C81 C51 111.2(4) . . ?
O13 C82 O14 126.6(5) . . ?
O13 C82 C81 123.4(5) . . ?
O14 C82 C81 110.0(4) . . ?
C84 C83 O14 110.2(6) . . ?
O15 C85 O16 126.0(5) . . ?
O15 C85 C81 123.8(4) . . ?
O16 C85 C81 110.2(4) . . ?
O16 C86 C87 106.4(5) . . ?
O17 C88 O18 125.9(5) . . ?
O17 C88 C81 123.1(5) . . ?
O18 C88 C81 111.0(4) . . ?
O18 C89 C90 107.4(5) . . ?
Cl3 C91 Cl1 113.7(7) . . ?
Cl3 C91 Cl2 105.5(7) . . ?
Cl1 C91 Cl2 107.2(5) . . ?
O6 C69 C70 109.9(6) . . ?
Cl6 C92 Cl5 98.8(10) . . ?
Cl6 C92 Cl4 104.4(9) . . ?
Cl5 C92 Cl4 99.0(8) . . ?

#===END