# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_octaF8
_database_code_depnum_ccdc_archive 'CCDC 1885323'
loop_
_audit_author_name
_audit_author_address
'Yutaka Matsuo'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2018-12-15 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;


#==============================================================================
#

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_date             2018-12-15T16:08:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 C60(OCH2CH2F)8
;
_chemical_formula_moiety         'C76 H32 F8 O8'
_chemical_formula_sum            'C76 H32 F8 O8'
_chemical_formula_weight         1225.02
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.035(12)
_cell_length_b                   15.426(7)
_cell_length_c                   17.593(10)
_cell_angle_alpha                90
_cell_angle_beta                 121.518(7)
_cell_angle_gamma                90
_cell_volume                     5098(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    7644
_cell_measurement_theta_min      3.091
_cell_measurement_theta_max      27.4855
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.026
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_unetI/netI     0.2085
_diffrn_reflns_number            5754
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_full        27.38
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             5754
_reflns_number_gt                3565
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        
'CrystalClear (Rigaku/MSC Inc., 2006), SORTAV (Blessing, 1995)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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 > 2σ(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)+(0.0162P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_number_reflns         5754
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0915
_refine_ls_wR_factor_ref         0.1721
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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'

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 0.9104(2) 0.9532(2) 0.2499(3) 0.0194(9) Uani 1 1 d . . .
C2 C 0.9649(2) 0.9321(2) 0.2218(3) 0.0182(8) Uani 1 1 d . . .
C3 C 0.9297(2) 0.9521(2) 0.1214(3) 0.0197(9) Uani 1 1 d . . .
C4 C 0.8621(2) 1.0176(2) 0.1781(3) 0.0189(8) Uani 1 1 d . . .
C5 C 0.8704(2) 1.0173(3) 0.1079(3) 0.0203(9) Uani 1 1 d . . .
C6 C 0.8181(2) 1.0848(3) 0.1925(3) 0.0203(9) Uani 1 1 d . . .
C7 C 0.8384(2) 1.0857(3) 0.0336(3) 0.0188(9) Uani 1 1 d . . .
C8 C 0.9804(2) 0.9991(3) 0.1032(3) 0.0215(9) Uani 1 1 d . . .
C9 C 1.0529(2) 0.9992(3) 0.1609(3) 0.0199(9) Uani 1 1 d . . .
C10 C 0.9176(2) 1.0772(3) 0.3557(3) 0.0208(9) Uani 1 1 d . . .
C11 C 0.8609(2) 1.1209(3) 0.2883(3) 0.0188(8) Uani 1 1 d . . .
C12 C 0.81094(19) 1.1678(3) 0.1390(3) 0.0188(8) Uani 1 1 d . . .
C13 C 0.8211(2) 1.1670(3) 0.0686(3) 0.0188(9) Uani 1 1 d . . .
C14 C 0.8964(2) 1.1204(3) 0.0188(3) 0.0204(9) Uani 1 1 d . . .
C15 C 0.9594(2) 1.0772(3) 0.0463(2) 0.0197(9) Uani 1 1 d . . .
C16 C 0.8616(2) 1.2144(3) 0.2876(3) 0.0206(9) Uani 1 1 d . . .
C17 C 0.8312(2) 1.2430(3) 0.1958(3) 0.0219(9) Uani 1 1 d . . .
C18 C 0.8506(2) 1.2434(3) 0.0503(3) 0.0201(9) Uani 1 1 d . . .
C19 C 0.8976(2) 1.2146(2) 0.0211(3) 0.0192(9) Uani 1 1 d . . .
C20 C 1.0247(2) 1.1236(3) 0.0718(3) 0.0210(9) Uani 1 1 d . . .
C21 C 0.9162(2) 1.2613(3) 0.3570(3) 0.0208(9) Uani 1 1 d . . .
C22 C 0.8579(2) 1.3168(3) 0.1785(3) 0.0201(9) Uani 1 1 d . . .
C23 C 0.8686(2) 1.3175(3) 0.1036(3) 0.0215(9) Uani 1 1 d . . .
C24 C 0.9594(2) 1.2611(3) 0.0441(3) 0.0231(9) Uani 1 1 d . . .
C25 C 1.0242(2) 1.2138(3) 0.0701(3) 0.0213(9) Uani 1 1 d . . .
C26 C 0.9463(2) 1.3375(3) 0.3391(3) 0.0266(10) Uani 1 1 d . . .
C27 C 0.9164(2) 1.3652(3) 0.2504(3) 0.0229(9) Uani 1 1 d . . .
C28 C 0.9332(2) 1.3655(3) 0.1292(3) 0.0237(10) Uani 1 1 d . . .
C29 C 0.9777(2) 1.3377(3) 0.1007(3) 0.0222(9) Uani 1 1 d . . .
C30 C 0.9637(2) 1.3945(3) 0.2211(3) 0.0246(9) Uani 1 1 d . . .
C31 C 0.9046(2) 0.8158(3) 0.3114(3) 0.0249(10) Uani 1 1 d . . .
H31A H 0.9243 0.8399 0.3707 0.03 Uiso 1 1 calc R . .
H31B H 0.9436 0.7933 0.3064 0.03 Uiso 1 1 calc R . .
C32 C 0.8540(3) 0.7455(3) 0.2964(4) 0.0444(13) Uani 1 1 d . . .
H32A H 0.8311 0.7255 0.2353 0.053 Uiso 1 1 calc R . .
H32B H 0.8794 0.6971 0.3354 0.053 Uiso 1 1 calc R . .
C33 C 0.8616(2) 0.8172(3) 0.0729(3) 0.0275(10) Uani 1 1 d . . .
H33A H 0.8173 0.8441 0.0597 0.033 Uiso 1 1 calc R . .
H33B H 0.886 0.7958 0.1336 0.033 Uiso 1 1 calc R . .
C34 C 0.8471(3) 0.7444(3) 0.0092(3) 0.0379(12) Uani 1 1 d . . .
H34A H 0.8103 0.707 0.0056 0.045 Uiso 1 1 calc R . .
H34B H 0.8306 0.7673 -0.0498 0.045 Uiso 1 1 calc R . .
C35 C 0.7023(2) 1.0232(3) 0.0890(3) 0.0294(10) Uani 1 1 d . . .
H35A H 0.7241 0.9813 0.0694 0.035 Uiso 1 1 calc R . .
H35B H 0.6876 1.0729 0.0494 0.035 Uiso 1 1 calc R . .
C36 C 0.6401(2) 0.9842(3) 0.0860(3) 0.0316(11) Uani 1 1 d . . .
H36A H 0.6083 0.9605 0.0271 0.038 Uiso 1 1 calc R . .
H36B H 0.6557 0.9371 0.1287 0.038 Uiso 1 1 calc R . .
C37 C 0.7843(2) 1.0037(3) -0.1044(3) 0.0233(9) Uani 1 1 d . . .
H37A H 0.8244 0.9648 -0.071 0.028 Uiso 1 1 calc R . .
H37B H 0.7939 1.0399 -0.142 0.028 Uiso 1 1 calc R . .
C38 C 0.7175(2) 0.9528(3) -0.1601(3) 0.0266(10) Uani 1 1 d . . .
H38A H 0.6767 0.9913 -0.1846 0.032 Uiso 1 1 calc R . .
H38B H 0.7184 0.926 -0.2094 0.032 Uiso 1 1 calc R . .
O1 O 0.86731(14) 0.88131(17) 0.24582(18) 0.0220(6) Uani 1 1 d . . .
O2 O 0.90497(14) 0.87837(17) 0.06241(17) 0.0199(6) Uani 1 1 d . . .
O3 O 0.75265(15) 1.04981(18) 0.17875(18) 0.0231(7) Uani 1 1 d . . .
O4 O 0.77424(15) 1.05649(18) -0.04447(18) 0.0225(7) Uani 1 1 d . . .
F1 F 0.80358(18) 0.7750(3) 0.3133(2) 0.0786(13) Uani 1 1 d . . .
F2 F 0.91027(19) 0.69694(19) 0.0399(2) 0.0572(9) Uani 1 1 d . . .
F3 F 0.60406(15) 1.0449(2) 0.1055(2) 0.0566(10) Uani 1 1 d . . .
F4 F 0.71107(16) 0.88841(19) -0.10820(19) 0.0472(8) Uani 1 1 d . . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.437(5) . ?
C1 C9 1.515(5) 2_755 ?
C1 C4 1.520(5) . ?
C1 C2 1.554(5) . ?
C2 C2 1.331(8) 2_755 ?
C2 C3 1.543(6) . ?
C3 O2 1.442(4) . ?
C3 C8 1.500(5) . ?
C3 C5 1.566(5) . ?
C4 C5 1.338(5) . ?
C4 C6 1.528(5) . ?
C5 C7 1.535(5) . ?
C6 O3 1.437(5) . ?
C6 C11 1.543(6) . ?
C6 C12 1.547(5) . ?
C7 O4 1.434(5) . ?
C7 C14 1.530(5) . ?
C7 C13 1.531(5) . ?
C8 C9 1.374(6) . ?
C8 C15 1.477(5) . ?
C9 C10 1.467(5) 2_755 ?
C9 C1 1.515(5) 2_755 ?
C10 C11 1.368(5) . ?
C10 C20 1.436(6) 2_755 ?
C10 C9 1.467(5) 2_755 ?
C11 C16 1.442(5) . ?
C12 C13 1.368(5) . ?
C12 C17 1.442(5) . ?
C13 C18 1.462(6) . ?
C14 C15 1.379(5) . ?
C14 C19 1.453(5) . ?
C15 C20 1.453(6) . ?
C16 C21 1.387(6) . ?
C16 C17 1.456(6) . ?
C17 C22 1.386(5) . ?
C18 C23 1.398(5) . ?
C18 C19 1.445(5) . ?
C19 C24 1.399(5) . ?
C20 C25 1.391(6) . ?
C20 C10 1.436(6) 2_755 ?
C21 C25 1.465(5) 2_755 ?
C21 C26 1.464(6) . ?
C22 C27 1.455(6) . ?
C22 C23 1.455(6) . ?
C23 C28 1.451(6) . ?
C24 C25 1.449(6) . ?
C24 C29 1.458(6) . ?
C25 C21 1.465(5) 2_755 ?
C26 C27 1.406(6) . ?
C26 C29 1.439(6) 2_755 ?
C27 C30 1.454(6) . ?
C28 C29 1.383(6) . ?
C28 C30 1.460(6) . ?
C29 C26 1.439(6) 2_755 ?
C30 C30 1.377(8) 2_755 ?
C31 O1 1.427(5) . ?
C31 C32 1.478(6) . ?
C32 F1 1.368(6) . ?
C33 O2 1.421(4) . ?
C33 C34 1.498(6) . ?
C34 F2 1.408(6) . ?
C35 O3 1.435(5) . ?
C35 C36 1.473(6) . ?
C36 F3 1.382(5) . ?
C37 O4 1.439(5) . ?
C37 C38 1.495(6) . ?
C38 F4 1.406(5) . ?

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 C9 113.2(3) . 2_755 ?
O1 C1 C4 107.8(3) . . ?
C9 C1 C4 108.5(3) 2_755 . ?
O1 C1 C2 115.0(3) . . ?
C9 C1 C2 110.2(3) 2_755 . ?
C4 C1 C2 101.1(3) . . ?
C2 C2 C3 123.2(4) 2_755 . ?
C2 C2 C1 123.5(4) 2_755 . ?
C3 C2 C1 108.2(3) . . ?
O2 C3 C8 105.7(3) . . ?
O2 C3 C2 116.1(3) . . ?
C8 C3 C2 110.8(3) . . ?
O2 C3 C5 115.3(3) . . ?
C8 C3 C5 108.3(3) . . ?
C2 C3 C5 100.5(3) . . ?
C5 C4 C1 113.0(4) . . ?
C5 C4 C6 124.0(4) . . ?
C1 C4 C6 122.3(3) . . ?
C4 C5 C7 124.1(4) . . ?
C4 C5 C3 111.6(3) . . ?
C7 C5 C3 123.1(3) . . ?
O3 C6 C4 112.7(3) . . ?
O3 C6 C11 107.8(3) . . ?
C4 C6 C11 110.4(3) . . ?
O3 C6 C12 115.7(3) . . ?
C4 C6 C12 109.4(3) . . ?
C11 C6 C12 100.1(3) . . ?
O4 C7 C14 116.1(3) . . ?
O4 C7 C13 108.3(3) . . ?
C14 C7 C13 100.8(3) . . ?
O4 C7 C5 112.6(3) . . ?
C14 C7 C5 109.5(3) . . ?
C13 C7 C5 108.7(3) . . ?
C9 C8 C15 109.4(3) . . ?
C9 C8 C3 123.5(4) . . ?
C15 C8 C3 122.2(4) . . ?
C8 C9 C10 108.6(3) . 2_755 ?
C8 C9 C1 123.3(4) . 2_755 ?
C10 C9 C1 122.5(3) 2_755 2_755 ?
C11 C10 C20 120.5(4) . 2_755 ?
C11 C10 C9 122.1(4) . 2_755 ?
C20 C10 C9 107.8(3) 2_755 2_755 ?
C10 C11 C16 119.4(4) . . ?
C10 C11 C6 121.9(4) . . ?
C16 C11 C6 110.8(3) . . ?
C13 C12 C17 119.8(4) . . ?
C13 C12 C6 122.0(4) . . ?
C17 C12 C6 110.4(3) . . ?
C12 C13 C18 119.7(4) . . ?
C12 C13 C7 124.3(4) . . ?
C18 C13 C7 109.8(3) . . ?
C15 C14 C19 118.3(4) . . ?
C15 C14 C7 123.2(4) . . ?
C19 C14 C7 110.5(3) . . ?
C14 C15 C20 121.5(4) . . ?
C14 C15 C8 122.3(4) . . ?
C20 C15 C8 106.4(3) . . ?
C21 C16 C11 121.5(4) . . ?
C21 C16 C17 120.2(4) . . ?
C11 C16 C17 108.2(3) . . ?
C22 C17 C12 121.4(4) . . ?
C22 C17 C16 119.4(4) . . ?
C12 C17 C16 108.8(3) . . ?
C23 C18 C19 119.0(4) . . ?
C23 C18 C13 120.9(4) . . ?
C19 C18 C13 108.4(3) . . ?
C24 C19 C18 120.6(4) . . ?
C24 C19 C14 121.4(4) . . ?
C18 C19 C14 108.1(3) . . ?
C25 C20 C10 120.7(4) . 2_755 ?
C25 C20 C15 119.5(4) . . ?
C10 C20 C15 107.7(3) 2_755 . ?
C16 C21 C25 118.5(4) . 2_755 ?
C16 C21 C26 120.7(4) . . ?
C25 C21 C26 106.9(4) 2_755 . ?
C17 C22 C27 121.0(4) . . ?
C17 C22 C23 119.6(4) . . ?
C27 C22 C23 107.1(4) . . ?
C18 C23 C28 120.9(4) . . ?
C18 C23 C22 118.6(4) . . ?
C28 C23 C22 108.6(4) . . ?
C19 C24 C25 118.8(4) . . ?
C19 C24 C29 119.5(4) . . ?
C25 C24 C29 108.5(4) . . ?
C20 C25 C24 120.4(4) . . ?
C20 C25 C21 119.2(4) . 2_755 ?
C24 C25 C21 108.0(4) . 2_755 ?
C27 C26 C29 120.5(4) . 2_755 ?
C27 C26 C21 118.8(4) . . ?
C29 C26 C21 109.1(4) 2_755 . ?
C26 C27 C22 119.8(4) . . ?
C26 C27 C30 118.7(4) . . ?
C22 C27 C30 108.9(4) . . ?
C29 C28 C23 119.7(4) . . ?
C29 C28 C30 119.6(4) . . ?
C23 C28 C30 108.0(4) . . ?
C28 C29 C26 120.4(4) . 2_755 ?
C28 C29 C24 120.2(4) . . ?
C26 C29 C24 107.5(4) 2_755 . ?
C30 C30 C27 120.6(5) 2_755 . ?
C30 C30 C28 120.2(5) 2_755 . ?
C27 C30 C28 107.3(4) . . ?
O1 C31 C32 108.2(4) . . ?
F1 C32 C31 110.0(4) . . ?
O2 C33 C34 107.3(3) . . ?
F2 C34 C33 108.7(4) . . ?
O3 C35 C36 109.0(4) . . ?
F3 C36 C35 111.1(4) . . ?
O4 C37 C38 107.5(3) . . ?
F4 C38 C37 110.1(3) . . ?
C31 O1 C1 114.8(3) . . ?
C33 O2 C3 117.2(3) . . ?
C35 O3 C6 115.0(3) . . ?
C7 O4 C37 115.3(3) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_octaCl24
_database_code_depnum_ccdc_archive 'CCDC 1885661'
loop_
_audit_author_name
_audit_author_address
'Yutaka Matsuo'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2018-12-15 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;


#==============================================================================
#

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_date             2018-12-16T03:07:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 C60(OCH2CCl3)8
;
_chemical_formula_moiety         'C76 H16 Cl24 O8'
_chemical_formula_sum            'C76 H16 Cl24 O8'
_chemical_formula_weight         1907.69
_chemical_compound_source        'synthesis as described'

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

_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                   21.782
_cell_length_b                   13.957
_cell_length_c                   24.511
_cell_angle_alpha                90
_cell_angle_beta                 110.66
_cell_angle_gamma                90
_cell_volume                     6972.5
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18175
_cell_measurement_theta_min      3.038
_cell_measurement_theta_max      27.4855
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.111
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3776
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_unetI/netI     0.2893
_diffrn_reflns_number            15237
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_reflns_number_total             15237
_reflns_number_gt                11710
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        
'CrystalClear (Rigaku/MSC Inc., 2006), SORTAV (Blessing, 1995)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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 > 2σ(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)+(0.0861P)²+49.5795P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15237
_refine_ls_number_parameters     974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.1397
_refine_ls_wR_factor_ref         0.3292
_refine_ls_wR_factor_gt          0.318
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_restrained_S_all      1.1
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.942
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.178

#----------------------------------------------------------------------------#
#                   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'
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
C1 C -0.0236(4) 0.3631(5) 0.2160(3) 0.0173(13) Uani 1 1 d . A 1
C2 C 0.0268(3) 0.4226(5) 0.2417(3) 0.0146(12) Uani 1 1 d . A 1
C3 C -0.0170(3) 0.2616(5) 0.1937(3) 0.0126(13) Uani 1 1 d . A 1
C4 C 0.0990(4) 0.3952(5) 0.2517(3) 0.0194(14) Uani 1 1 d . A 1
C5 C 0.0263(4) 0.5023(5) 0.2854(3) 0.0191(14) Uani 1 1 d . A 1
C6 C -0.0892(3) 0.3703(5) 0.2272(3) 0.0174(13) Uani 1 1 d . A 1
C7 C -0.0616(3) 0.2048(5) 0.2187(3) 0.0171(13) Uani 1 1 d . A 1
C8 C 0.0529(3) 0.2297(6) 0.2215(3) 0.0174(13) Uani 1 1 d . A 1
C9 C 0.1046(3) 0.2871(5) 0.2471(3) 0.0179(13) Uani 1 1 d . A 1
C10 C 0.1309(3) 0.4242(5) 0.3162(3) 0.0177(13) Uani 1 1 d . A 1
C11 C 0.0923(3) 0.4814(5) 0.3341(3) 0.0177(13) Uani 1 1 d . A 1
C12 C -0.0278(3) 0.4832(5) 0.3090(3) 0.0142(12) Uani 1 1 d . A 1
C13 C -0.0790(3) 0.4240(5) 0.2828(3) 0.0114(11) Uiso 1 1 d . A 1
C14 C -0.1003(3) 0.2613(4) 0.2370(3) 0.0098(12) Uani 1 1 d . A 1
C15 C -0.0526(4) 0.0984(5) 0.2341(3) 0.0214(14) Uani 1 1 d . A 1
C16 C 0.0677(4) 0.1321(6) 0.2485(3) 0.0214(14) Uani 1 1 d . A 1
C17 C 0.1569(4) 0.2340(6) 0.2919(3) 0.0171(13) Uani 1 1 d . A 1
C18 C 0.1960(4) 0.3813(6) 0.3563(3) 0.0212(14) Uani 1 1 d . A 1
C19 C 0.1078(4) 0.5118(5) 0.3967(3) 0.0198(14) Uani 1 1 d . A 1
C20 C -0.0157(3) 0.4901(5) 0.3728(3) 0.0159(13) Uani 1 1 d . A 1
C21 C -0.1053(3) 0.3887(5) 0.3260(3) 0.0167(13) Uani 1 1 d . A 1
C22 C -0.1403(4) 0.2296(6) 0.2739(3) 0.0186(13) Uani 1 1 d . A 1
C23 C 0.0212(3) 0.0751(5) 0.2563(3) 0.0157(13) Uani 1 1 d . A 1
C24 C 0.1337(4) 0.1360(5) 0.2912(3) 0.0184(13) Uani 1 1 d . A 1
C25 C 0.1964(4) 0.2725(6) 0.3447(3) 0.0175(13) Uiso 1 1 d . A 1
C26 C 0.0459(4) 0.4973(5) 0.4133(3) 0.0183(14) Uani 1 1 d . A 1
C27 C -0.0652(4) 0.4336(5) 0.3834(3) 0.0197(14) Uani 1 1 d . A 1
C28 C -0.1295(4) 0.2979(5) 0.3258(3) 0.0202(14) Uani 1 1 d . A 1
C29 C -0.0717(3) 0.0777(5) 0.2871(3) 0.0131(12) Uiso 1 1 d . A 1
C30 C 0.1947(3) 0.3802(6) 0.4185(3) 0.0187(14) Uani 1 1 d . A 1
C31 C 0.1558(3) 0.4379(5) 0.4381(3) 0.0170(13) Uani 1 1 d . A 1
C32 C -0.1104(3) 0.1352(5) 0.3062(3) 0.0163(13) Uani 1 1 d . A 1
C33 C 0.0370(4) 0.0207(5) 0.3115(3) 0.0182(13) Uani 1 1 d . A 1
C34 C 0.1503(4) 0.0826(5) 0.3434(3) 0.0212(14) Uani 1 1 d . A 1
C35 C 0.2112(4) 0.2211(6) 0.3985(3) 0.0218(14) Uani 1 1 d . A 1
C36 C 0.0622(4) 0.4422(5) 0.4665(3) 0.0219(15) Uani 1 1 d . A 1
C37 C -0.0502(4) 0.3821(5) 0.4343(3) 0.0199(14) Uani 1 1 d . A 1
C38 C -0.1125(3) 0.2454(4) 0.3793(3) 0.0115(12) Uiso 1 1 d . A 1
C39 C -0.0200(4) 0.0239(5) 0.3281(3) 0.0196(14) Uani 1 1 d . A 1
C40 C 0.1003(4) 0.0239(5) 0.3529(3) 0.0174(13) Uani 1 1 d . A 1
C41 C 0.1901(3) 0.1251(5) 0.3994(3) 0.0194(14) Uani 1 1 d . A 1
C42 C 0.2102(3) 0.2869(5) 0.4439(3) 0.0188(14) Uani 1 1 d . A 1
C43 C 0.1293(4) 0.4079(5) 0.4809(3) 0.0211(14) Uani 1 1 d . A 1
C44 C 0.0147(4) 0.3866(6) 0.4777(3) 0.0218(15) Uani 1 1 d . A 1
C45 C -0.0743(4) 0.2844(6) 0.4332(3) 0.0210(14) Uani 1 1 d . A 1
C46 C -0.1007(4) 0.1442(6) 0.3673(3) 0.0213(14) Uani 1 1 d . A 1
C47 C -0.0111(3) 0.0273(5) 0.3883(3) 0.0166(13) Uani 1 1 d . A 1
C48 C 0.1103(4) 0.0299(5) 0.4156(3) 0.0202(14) Uani 1 1 d . A 1
C49 C 0.1640(3) 0.0904(6) 0.4428(3) 0.0184(14) Uani 1 1 d . A 1
C50 C 0.1875(4) 0.2529(4) 0.4876(3) 0.0116(13) Uiso 1 1 d . A 1
C51 C 0.1454(4) 0.3166(5) 0.5071(3) 0.0204(14) Uani 1 1 d . A 1
C52 C 0.0322(4) 0.2928(6) 0.5036(3) 0.0235(15) Uani 1 1 d . A 1
C53 C -0.0225(4) 0.2311(6) 0.4762(3) 0.0190(14) Uani 1 1 d . A 1
C54 C -0.0521(4) 0.0901(6) 0.4091(4) 0.0250(16) Uani 1 1 d . A 1
C55 C 0.0556(4) 0.0308(5) 0.4327(3) 0.0202(14) Uani 1 1 d . A 1
C56 C 0.1634(4) 0.1556(5) 0.4872(3) 0.0224(15) Uani 1 1 d . A 1
C57 C 0.0962(4) 0.2553(4) 0.5175(3) 0.0117(13) Uani 1 1 d . A 1
C58 C -0.0108(4) 0.1317(6) 0.4650(3) 0.0214(15) Uani 1 1 d . A 1
C59 C 0.0543(4) 0.0959(5) 0.4794(3) 0.0217(15) Uani 1 1 d . A 1
C60 C 0.1080(4) 0.1579(6) 0.5060(3) 0.0246(16) Uani 1 1 d . A 1
C61 C -0.0279(4) 0.1876(6) 0.1013(3) 0.0244(15) Uani 1 1 d . A 1
H61A H -0.0558 0.1345 0.1033 0.029 Uiso 1 1 calc R A 1
H61B H 0.0175 0.1678 0.1193 0.029 Uiso 1 1 calc R A 1
C62 C -0.0423(4) 0.2164(8) 0.0375(4) 0.0330(19) Uani 1 1 d . A 1
C63 C 0.1163(4) 0.4305(7) 0.1609(3) 0.0268(17) Uani 1 1 d . A 1
H63A H 0.0754 0.4612 0.1378 0.032 Uiso 1 1 calc R A 1
H63B H 0.1117 0.3619 0.1541 0.032 Uiso 1 1 calc R A 1
C64 C 0.1723(4) 0.4691(7) 0.1441(4) 0.0297(17) Uani 1 1 d . A 1
C65 C 0.0715(4) 0.6472(6) 0.2557(3) 0.0236(15) Uani 1 1 d . A 1
H65A H 0.0964 0.6022 0.2416 0.028 Uiso 1 1 calc R A 1
H65B H 0.1 0.672 0.293 0.028 Uiso 1 1 calc R A 1
C66 C 0.0466(4) 0.7294(7) 0.2122(4) 0.0263(16) Uani 1 1 d . A 1
C67 C -0.1360(4) 0.5030(5) 0.1664(3) 0.0239(16) Uani 1 1 d . A 1
H67A H -0.0929 0.5142 0.1643 0.029 Uiso 1 1 calc R A 1
H67B H -0.1406 0.5428 0.1972 0.029 Uiso 1 1 calc R A 1
C68 C -0.1890(4) 0.5272(6) 0.1087(3) 0.0208(14) Uani 1 1 d . A 1
C69 C -0.1505(4) 0.0125(6) 0.1761(3) 0.0245(15) Uani 1 1 d . A 1
H69A H -0.1725 0.0664 0.1861 0.029 Uiso 1 1 calc R A 1
H69B H -0.1505 -0.0403 0.2019 0.029 Uiso 1 1 calc R A 1
C70 C -0.1871(4) -0.0168(5) 0.1131(3) 0.0188(14) Uani 1 1 d . A 1
C71 C 0.2509(6) 0.5276(9) 0.3385(5) 0.051(3) Uani 1 1 d . A 1
H71A H 0.219 0.5583 0.3521 0.061 Uiso 1 1 calc R A 1
H71B H 0.2384 0.5393 0.297 0.061 Uiso 1 1 calc R A 1
C72 C 0.3165(4) 0.5677(7) 0.3695(4) 0.0299(17) Uani 1 1 d . A 1
C73 C 0.1483(4) 0.6587(6) 0.4512(3) 0.0224(15) Uani 1 1 d . A 1
H73A H 0.1938 0.6467 0.475 0.027 Uiso 1 1 calc R A 1
H73B H 0.1207 0.6383 0.4727 0.027 Uiso 1 1 calc R A 1
C74 C 0.1376(4) 0.7639(6) 0.4357(3) 0.0194(14) Uani 1 1 d . A 1
C75 C -0.2483(4) 0.2853(6) 0.2109(4) 0.0250(16) Uani 1 1 d . A 1
H75A H -0.2458 0.2956 0.1726 0.03 Uiso 1 1 calc R A 1
H75B H -0.2353 0.3438 0.2335 0.03 Uiso 1 1 calc R A 1
C76 C -0.3178(4) 0.2557(5) 0.2059(3) 0.0177(14) Uani 1 1 d . A 1
O1 O -0.0402(3) 0.2663(4) 0.1303(2) 0.0179(10) Uani 1 1 d . A 1
O2 O 0.1316(3) 0.4509(4) 0.2211(2) 0.0216(11) Uani 1 1 d . A 1
O3 O 0.0168(3) 0.6005(4) 0.2623(2) 0.0202(10) Uani 1 1 d . A 1
O4 O -0.1432(2) 0.4045(4) 0.1782(2) 0.0194(10) Uani 1 1 d . A 1
O5 O -0.0850(3) 0.0379(4) 0.1839(2) 0.0237(11) Uani 1 1 d . A 1
O6 O 0.2522(3) 0.4255(4) 0.3495(2) 0.0252(11) Uani 1 1 d . A 1
O7 O 0.1313(3) 0.6095(4) 0.3977(2) 0.0210(10) Uani 1 1 d . A 1
O8 O -0.2073(3) 0.2072(4) 0.2398(2) 0.0253(11) Uani 1 1 d . A 1
Cl1 Cl -0.12576(11) 0.25149(14) 0.00214(9) 0.0290(5) Uani 1 1 d . A 1
Cl2 Cl -0.02687(15) 0.1131(2) 0.00097(10) 0.0417(7) Uani 0.85 1 d P A 1
Cl3 Cl 0.00847(14) 0.3113(2) 0.03112(10) 0.0392(6) Uani 0.85 1 d P A 1
Cl4 Cl 0.15825(12) 0.4445(2) 0.06965(9) 0.0400(5) Uani 1 1 d . A 1
Cl5 Cl 0.24782(10) 0.41693(16) 0.18936(9) 0.0305(4) Uani 1 1 d . A 1
Cl6 Cl 0.17715(12) 0.59729(16) 0.15528(11) 0.0385(5) Uani 1 1 d . A 1
Cl7 Cl 0.11596(11) 0.79307(16) 0.20960(10) 0.0306(5) Uani 0.9 1 d P A 1
Cl8 Cl -0.00655(12) 0.80555(16) 0.23149(11) 0.0392(5) Uani 1 1 d . A 1
Cl9 Cl 0.00358(12) 0.67926(19) 0.14130(9) 0.0394(5) Uani 1 1 d . A 1
Cl10 Cl -0.17702(12) 0.65149(17) 0.09438(10) 0.0395(5) Uani 1 1 d . A 1
Cl11 Cl -0.26871(10) 0.51329(18) 0.11134(9) 0.0342(5) Uani 1 1 d . A 1
Cl12 Cl -0.18008(13) 0.45502(19) 0.05240(9) 0.0407(5) Uani 1 1 d . A 1
Cl13 Cl -0.19280(11) 0.07820(19) 0.06470(10) 0.0430(6) Uani 1 1 d . A 1
Cl14 Cl -0.14350(14) -0.11207(19) 0.09389(11) 0.0474(6) Uani 1 1 d . A 1
Cl15 Cl -0.26679(11) -0.0556(2) 0.10800(9) 0.0422(6) Uani 1 1 d . A 1
Cl16 Cl 0.37958(10) 0.50946(16) 0.35410(10) 0.0326(5) Uani 1 1 d . A 1
Cl17 Cl 0.31407(18) 0.6907(2) 0.35117(17) 0.0440(8) Uani 0.7 1 d P A 1
Cl18 Cl 0.33395(17) 0.5593(3) 0.44642(15) 0.0431(8) Uani 0.7 1 d P A 1
Cl19 Cl 0.18415(10) 0.80127(14) 0.39242(8) 0.0157(4) Uani 0.8 1 d P A 1
Cl20 Cl 0.16416(9) 0.83280(13) 0.50155(7) 0.0125(4) Uani 0.8 1 d P A 1
Cl21 Cl 0.05243(9) 0.78641(13) 0.39594(7) 0.0110(4) Uani 0.8 1 d P A 1
Cl22 Cl -0.37098(11) 0.35067(15) 0.16621(10) 0.0336(5) Uani 1 1 d . A 1
Cl23 Cl -0.32418(12) 0.24508(14) 0.27542(10) 0.0303(5) Uani 1 1 d . A 1
Cl24 Cl -0.34275(11) 0.14768(15) 0.16575(9) 0.0354(5) Uani 1 1 d . A 1
Cl51 Cl 0.3450(3) 0.6718(4) 0.4129(3) 0.0253(12) Uani 0.3 1 d P B 2
Cl52 Cl 0.2590(3) 0.6158(6) 0.2972(3) 0.0347(17) Uani 0.3 1 d P C 2
Cl53 Cl -0.033(10) 0.355(18) 0.020(8) 0.91(16) Uiso 0.3 1 d P D 2
Cl55 Cl 0.1707 0.6708 0.5001 0.053(3) Uiso 0.2 1 d P E 2
Cl56 Cl 0.0544 0.7115 0.3974 0.066(4) Uiso 0.2 1 d P F 2
Cl54 Cl 0.1828 0.7025 0.3869 0.058(3) Uiso 0.2 1 d P G 2
Cl61 Cl 0.1133 0.7092 0.2066 0.020(3) Uiso 0.1 1 d P H 2



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 1.342(10) . ?
C1 C3 1.542(9) . ?
C1 C6 1.553(10) . ?
C2 C5 1.546(9) . ?
C2 C4 1.552(10) . ?
C3 O1 1.457(8) . ?
C3 C8 1.500(10) . ?
C3 C7 1.538(10) . ?
C4 O2 1.431(8) . ?
C4 C9 1.520(10) . ?
C4 C10 1.541(10) . ?
C5 O3 1.470(9) . ?
C5 C12 1.510(9) . ?
C5 C11 1.537(10) . ?
C6 O4 1.434(8) . ?
C6 C13 1.501(9) . ?
C6 C14 1.572(9) . ?
C7 C14 1.341(9) . ?
C7 C15 1.529(10) . ?
C8 C9 1.344(11) . ?
C8 C16 1.499(11) . ?
C9 C17 1.473(10) . ?
C10 C11 1.339(10) . ?
C10 C18 1.534(10) . ?
C11 C19 1.513(9) . ?
C12 C13 1.353(9) . ?
C12 C20 1.494(9) . ?
C13 C21 1.459(9) . ?
C14 C22 1.524(9) . ?
C15 O5 1.454(8) . ?
C15 C29 1.526(9) . ?
C15 C23 1.538(10) . ?
C16 C23 1.354(10) . ?
C16 C24 1.449(11) . ?
C17 C25 1.385(10) . ?
C17 C24 1.457(10) . ?
C18 O6 1.433(9) . ?
C18 C30 1.534(9) . ?
C18 C25 1.546(10) . ?
C19 O7 1.454(9) . ?
C19 C26 1.551(10) . ?
C19 C31 1.562(10) . ?
C20 C26 1.364(10) . ?
C20 C27 1.431(10) . ?
C21 C28 1.372(10) . ?
C21 C27 1.506(10) . ?
C22 O8 1.438(9) . ?
C22 C28 1.541(10) . ?
C22 C32 1.558(10) . ?
C23 C33 1.481(9) . ?
C24 C34 1.412(10) . ?
C25 C35 1.435(10) . ?
C26 C36 1.446(10) . ?
C27 C37 1.375(10) . ?
C28 C38 1.431(9) . ?
C29 C32 1.361(9) . ?
C29 C39 1.429(10) . ?
C30 C31 1.371(10) . ?
C30 C42 1.432(11) . ?
C31 C43 1.427(10) . ?
C32 C46 1.441(10) . ?
C33 C40 1.395(11) . ?
C33 C39 1.438(10) . ?
C34 C40 1.445(10) . ?
C34 C41 1.467(11) . ?
C35 C41 1.420(11) . ?
C35 C42 1.447(10) . ?
C36 C44 1.397(11) . ?
C36 C43 1.458(11) . ?
C37 C44 1.439(11) . ?
C37 C45 1.458(11) . ?
C38 C45 1.399(10) . ?
C38 C46 1.484(9) . ?
C39 C47 1.421(10) . ?
C40 C48 1.477(9) . ?
C41 C49 1.454(9) . ?
C42 C50 1.411(9) . ?
C43 C51 1.415(10) . ?
C44 C52 1.446(11) . ?
C45 C53 1.449(11) . ?
C46 C54 1.405(11) . ?
C47 C54 1.465(10) . ?
C47 C55 1.477(11) . ?
C48 C55 1.395(10) . ?
C48 C49 1.406(11) . ?
C49 C56 1.421(10) . ?
C50 C56 1.454(9) . ?
C50 C51 1.473(10) . ?
C51 C57 1.462(10) . ?
C52 C57 1.414(11) . ?
C52 C53 1.431(11) . ?
C53 C58 1.454(11) . ?
C54 C58 1.469(11) . ?
C55 C59 1.470(10) . ?
C56 C60 1.437(11) . ?
C57 C60 1.430(10) . ?
C58 C59 1.426(12) . ?
C59 C60 1.415(11) . ?
C61 O1 1.384(9) . ?
C61 C62 1.536(11) . ?
C62 Cl3 1.768(11) . ?
C62 Cl1 1.785(9) . ?
C62 Cl2 1.791(10) . ?
C63 O2 1.423(8) . ?
C63 C64 1.518(11) . ?
C64 Cl4 1.774(9) . ?
C64 Cl5 1.783(9) . ?
C64 Cl6 1.807(9) . ?
C65 O3 1.417(9) . ?
C65 C66 1.530(11) . ?
C66 Cl8 1.755(9) . ?
C66 Cl7 1.774(8) . ?
C66 Cl9 1.799(9) . ?
C67 O4 1.425(9) . ?
C67 C68 1.516(9) . ?
C68 Cl11 1.772(8) . ?
C68 Cl12 1.773(8) . ?
C68 Cl10 1.807(8) . ?
C69 O5 1.415(9) . ?
C69 C70 1.523(10) . ?
C70 Cl13 1.755(8) . ?
C70 Cl15 1.779(8) . ?
C70 Cl14 1.792(8) . ?
C71 O6 1.448(13) . ?
C71 C72 1.471(15) . ?
C72 Cl16 1.748(9) . ?
C72 Cl17 1.770(10) . ?
C72 Cl18 1.792(9) . ?
C73 O7 1.409(8) . ?
C73 C74 1.515(11) . ?
C74 Cl19 1.784(7) . ?
C74 Cl20 1.791(8) . ?
C74 Cl21 1.793(8) . ?
C75 O8 1.429(9) . ?
C75 C76 1.531(11) . ?
C76 Cl23 1.765(8) . ?
C76 Cl24 1.778(7) . ?
C76 Cl22 1.802(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 124.9(6) . . ?
C2 C1 C6 121.8(6) . . ?
C3 C1 C6 109.1(6) . . ?
C1 C2 C5 124.5(6) . . ?
C1 C2 C4 122.4(6) . . ?
C5 C2 C4 108.8(6) . . ?
O1 C3 C8 114.4(5) . . ?
O1 C3 C7 114.7(6) . . ?
C8 C3 C7 110.4(6) . . ?
O1 C3 C1 107.2(5) . . ?
C8 C3 C1 108.5(6) . . ?
C7 C3 C1 100.5(5) . . ?
O2 C4 C9 115.7(6) . . ?
O2 C4 C10 105.5(5) . . ?
C9 C4 C10 108.5(6) . . ?
O2 C4 C2 116.6(6) . . ?
C9 C4 C2 109.7(6) . . ?
C10 C4 C2 99.3(5) . . ?
O3 C5 C12 106.7(6) . . ?
O3 C5 C11 116.3(6) . . ?
C12 C5 C11 108.2(6) . . ?
O3 C5 C2 116.0(5) . . ?
C12 C5 C2 109.6(6) . . ?
C11 C5 C2 99.7(6) . . ?
O4 C6 C13 114.2(6) . . ?
O4 C6 C1 114.1(5) . . ?
C13 C6 C1 110.0(6) . . ?
O4 C6 C14 109.0(5) . . ?
C13 C6 C14 109.0(5) . . ?
C1 C6 C14 99.5(5) . . ?
C14 C7 C15 122.0(6) . . ?
C14 C7 C3 113.0(6) . . ?
C15 C7 C3 123.7(6) . . ?
C9 C8 C16 108.7(6) . . ?
C9 C8 C3 125.7(7) . . ?
C16 C8 C3 119.8(6) . . ?
C8 C9 C17 110.4(7) . . ?
C8 C9 C4 123.4(7) . . ?
C17 C9 C4 120.4(6) . . ?
C11 C10 C18 124.6(6) . . ?
C11 C10 C4 112.6(6) . . ?
C18 C10 C4 122.4(6) . . ?
C10 C11 C19 123.9(7) . . ?
C10 C11 C5 112.5(6) . . ?
C19 C11 C5 123.2(6) . . ?
C13 C12 C20 110.4(6) . . ?
C13 C12 C5 123.3(6) . . ?
C20 C12 C5 121.1(6) . . ?
C12 C13 C21 109.3(6) . . ?
C12 C13 C6 124.8(6) . . ?
C21 C13 C6 121.3(6) . . ?
C7 C14 C22 125.9(6) . . ?
C7 C14 C6 111.7(6) . . ?
C22 C14 C6 121.4(6) . . ?
O5 C15 C29 114.5(6) . . ?
O5 C15 C7 111.9(6) . . ?
C29 C15 C7 110.1(6) . . ?
O5 C15 C23 108.2(6) . . ?
C29 C15 C23 102.9(6) . . ?
C7 C15 C23 108.7(6) . . ?
C23 C16 C24 121.4(7) . . ?
C23 C16 C8 122.7(7) . . ?
C24 C16 C8 106.8(6) . . ?
C25 C17 C24 118.3(7) . . ?
C25 C17 C9 124.3(7) . . ?
C24 C17 C9 106.9(6) . . ?
O6 C18 C10 113.1(6) . . ?
O6 C18 C30 115.9(6) . . ?
C10 C18 C30 107.7(6) . . ?
O6 C18 C25 109.9(6) . . ?
C10 C18 C25 109.3(6) . . ?
C30 C18 C25 100.2(6) . . ?
O7 C19 C11 103.4(6) . . ?
O7 C19 C26 116.8(6) . . ?
C11 C19 C26 109.0(6) . . ?
O7 C19 C31 117.2(6) . . ?
C11 C19 C31 109.4(6) . . ?
C26 C19 C31 100.9(6) . . ?
C26 C20 C27 121.3(7) . . ?
C26 C20 C12 122.1(6) . . ?
C27 C20 C12 106.8(6) . . ?
C28 C21 C13 124.0(7) . . ?
C28 C21 C27 119.0(6) . . ?
C13 C21 C27 106.9(6) . . ?
O8 C22 C14 113.3(6) . . ?
O8 C22 C28 116.2(6) . . ?
C14 C22 C28 111.0(6) . . ?
O8 C22 C32 105.5(6) . . ?
C14 C22 C32 108.9(6) . . ?
C28 C22 C32 100.8(6) . . ?
C16 C23 C33 119.0(6) . . ?
C16 C23 C15 124.5(7) . . ?
C33 C23 C15 108.0(6) . . ?
C34 C24 C16 120.4(6) . . ?
C34 C24 C17 120.5(6) . . ?
C16 C24 C17 107.2(6) . . ?
C17 C25 C35 122.0(7) . . ?
C17 C25 C18 120.7(7) . . ?
C35 C25 C18 109.6(6) . . ?
C20 C26 C36 118.8(7) . . ?
C20 C26 C19 122.9(6) . . ?
C36 C26 C19 110.2(6) . . ?
C37 C27 C20 120.0(7) . . ?
C37 C27 C21 120.2(7) . . ?
C20 C27 C21 106.6(6) . . ?
C21 C28 C38 119.6(7) . . ?
C21 C28 C22 121.3(6) . . ?
C38 C28 C22 110.8(6) . . ?
C32 C29 C39 119.9(6) . . ?
C32 C29 C15 124.7(6) . . ?
C39 C29 C15 108.3(6) . . ?
C31 C30 C42 117.5(6) . . ?
C31 C30 C18 124.9(7) . . ?
C42 C30 C18 110.9(6) . . ?
C30 C31 C43 123.1(7) . . ?
C30 C31 C19 121.0(6) . . ?
C43 C31 C19 108.6(6) . . ?
C29 C32 C46 121.8(6) . . ?
C29 C32 C22 121.5(6) . . ?
C46 C32 C22 109.7(6) . . ?
C40 C33 C39 121.6(7) . . ?
C40 C33 C23 120.0(6) . . ?
C39 C33 C23 107.3(6) . . ?
C24 C34 C40 118.6(7) . . ?
C24 C34 C41 120.8(7) . . ?
C40 C34 C41 107.9(6) . . ?
C41 C35 C25 121.1(7) . . ?
C41 C35 C42 119.6(7) . . ?
C25 C35 C42 109.3(7) . . ?
C44 C36 C26 120.7(7) . . ?
C44 C36 C43 121.3(7) . . ?
C26 C36 C43 107.4(6) . . ?
C27 C37 C44 120.3(7) . . ?
C27 C37 C45 120.2(7) . . ?
C44 C37 C45 107.9(7) . . ?
C45 C38 C28 122.8(6) . . ?
C45 C38 C46 118.0(6) . . ?
C28 C38 C46 108.3(6) . . ?
C47 C39 C29 119.9(6) . . ?
C47 C39 C33 118.7(7) . . ?
C29 C39 C33 111.2(6) . . ?
C33 C40 C34 120.5(6) . . ?
C33 C40 C48 120.2(6) . . ?
C34 C40 C48 107.0(6) . . ?
C35 C41 C49 122.5(7) . . ?
C35 C41 C34 117.1(7) . . ?
C49 C41 C34 107.2(6) . . ?
C50 C42 C30 123.0(6) . . ?
C50 C42 C35 118.3(7) . . ?
C30 C42 C35 108.0(6) . . ?
C51 C43 C31 119.8(7) . . ?
C51 C43 C36 118.2(7) . . ?
C31 C43 C36 110.9(6) . . ?
C36 C44 C37 118.8(6) . . ?
C36 C44 C52 119.4(7) . . ?
C37 C44 C52 108.8(7) . . ?
C38 C45 C53 122.6(7) . . ?
C38 C45 C37 118.1(6) . . ?
C53 C45 C37 106.5(7) . . ?
C54 C46 C32 120.5(7) . . ?
C54 C46 C38 120.4(7) . . ?
C32 C46 C38 108.4(6) . . ?
C39 C47 C54 120.3(6) . . ?
C39 C47 C55 120.3(6) . . ?
C54 C47 C55 106.7(6) . . ?
C55 C48 C49 120.5(7) . . ?
C55 C48 C40 119.1(7) . . ?
C49 C48 C40 108.7(6) . . ?
C48 C49 C56 121.1(6) . . ?
C48 C49 C41 109.1(6) . . ?
C56 C49 C41 117.2(7) . . ?
C42 C50 C56 122.1(6) . . ?
C42 C50 C51 117.9(6) . . ?
C56 C50 C51 107.5(6) . . ?
C43 C51 C57 121.7(7) . . ?
C43 C51 C50 118.7(6) . . ?
C57 C51 C50 106.4(6) . . ?
C57 C52 C53 118.5(7) . . ?
C57 C52 C44 121.7(7) . . ?
C53 C52 C44 107.0(7) . . ?
C52 C53 C45 109.8(7) . . ?
C52 C53 C58 119.4(7) . . ?
C45 C53 C58 119.8(7) . . ?
C46 C54 C47 117.6(7) . . ?
C46 C54 C58 121.6(8) . . ?
C47 C54 C58 108.2(6) . . ?
C48 C55 C59 119.5(7) . . ?
C48 C55 C47 120.0(6) . . ?
C59 C55 C47 108.1(6) . . ?
C49 C56 C60 119.7(7) . . ?
C49 C56 C50 120.1(6) . . ?
C60 C56 C50 108.7(6) . . ?
C52 C57 C60 122.3(7) . . ?
C52 C57 C51 117.6(6) . . ?
C60 C57 C51 109.2(6) . . ?
C59 C58 C53 120.8(7) . . ?
C59 C58 C54 108.8(6) . . ?
C53 C58 C54 117.6(7) . . ?
C60 C59 C58 119.2(7) . . ?
C60 C59 C55 119.8(7) . . ?
C58 C59 C55 108.3(6) . . ?
C59 C60 C57 119.7(7) . . ?
C59 C60 C56 119.3(7) . . ?
C57 C60 C56 108.3(7) . . ?
O1 C61 C62 107.9(7) . . ?
C61 C62 Cl3 112.2(6) . . ?
C61 C62 Cl1 111.9(6) . . ?
Cl3 C62 Cl1 108.2(6) . . ?
C61 C62 Cl2 107.0(7) . . ?
Cl3 C62 Cl2 109.0(5) . . ?
Cl1 C62 Cl2 108.4(5) . . ?
O2 C63 C64 107.0(6) . . ?
C63 C64 Cl4 110.3(6) . . ?
C63 C64 Cl5 109.9(6) . . ?
Cl4 C64 Cl5 110.3(5) . . ?
C63 C64 Cl6 108.7(6) . . ?
Cl4 C64 Cl6 109.1(4) . . ?
Cl5 C64 Cl6 108.6(5) . . ?
O3 C65 C66 108.6(6) . . ?
C65 C66 Cl8 111.8(6) . . ?
C65 C66 Cl7 107.6(6) . . ?
Cl8 C66 Cl7 110.9(5) . . ?
C65 C66 Cl9 108.5(6) . . ?
Cl8 C66 Cl9 109.2(4) . . ?
Cl7 C66 Cl9 108.7(4) . . ?
O4 C67 C68 107.5(6) . . ?
C67 C68 Cl11 112.0(5) . . ?
C67 C68 Cl12 110.1(6) . . ?
Cl11 C68 Cl12 110.1(4) . . ?
C67 C68 Cl10 106.3(5) . . ?
Cl11 C68 Cl10 108.8(4) . . ?
Cl12 C68 Cl10 109.4(4) . . ?
O5 C69 C70 110.3(6) . . ?
C69 C70 Cl13 111.7(5) . . ?
C69 C70 Cl15 107.6(5) . . ?
Cl13 C70 Cl15 110.4(4) . . ?
C69 C70 Cl14 109.2(5) . . ?
Cl13 C70 Cl14 107.5(4) . . ?
Cl15 C70 Cl14 110.5(4) . . ?
O6 C71 C72 109.1(9) . . ?
C71 C72 Cl16 113.9(7) . . ?
C71 C72 Cl17 107.5(7) . . ?
Cl16 C72 Cl17 110.6(4) . . ?
C71 C72 Cl18 108.9(6) . . ?
Cl16 C72 Cl18 107.8(5) . . ?
Cl17 C72 Cl18 107.9(5) . . ?
O7 C73 C74 105.7(6) . . ?
C73 C74 Cl19 111.4(5) . . ?
C73 C74 Cl20 108.8(5) . . ?
Cl19 C74 Cl20 108.0(4) . . ?
C73 C74 Cl21 110.1(5) . . ?
Cl19 C74 Cl21 108.8(4) . . ?
Cl20 C74 Cl21 109.8(4) . . ?
O8 C75 C76 105.1(6) . . ?
C75 C76 Cl23 110.9(6) . . ?
C75 C76 Cl24 112.0(5) . . ?
Cl23 C76 Cl24 110.5(4) . . ?
C75 C76 Cl22 105.9(5) . . ?
Cl23 C76 Cl22 109.1(4) . . ?
Cl24 C76 Cl22 108.2(4) . . ?
C61 O1 C3 117.0(5) . . ?
C63 O2 C4 117.1(6) . . ?
C65 O3 C5 117.5(6) . . ?
C67 O4 C6 111.9(5) . . ?
C69 O5 C15 115.1(6) . . ?
C18 O6 C71 118.9(7) . . ?
C73 O7 C19 116.6(6) . . ?
C75 O8 C22 116.8(6) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
